Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7780. 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 02-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\E ndo\Endo TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.55799 -1.10434 -0.26608 C -1.49507 -1.38984 0.52395 C -0.51801 -0.36789 0.88966 C -0.72729 0.97814 0.37483 C -1.86913 1.21339 -0.49749 C -2.75226 0.22909 -0.79343 H 0.82284 -1.73063 1.86608 H -3.2914 -1.86597 -0.53083 H -1.33407 -2.39278 0.91725 C 0.62526 -0.71004 1.57065 C 0.21326 1.96236 0.57543 H -1.99156 2.22151 -0.89432 H -3.61588 0.40515 -1.43037 H 0.91178 1.96153 1.40652 S 2.06531 -0.28915 -0.30792 O 1.76066 1.13276 -0.38234 O 1.80551 -1.3504 -1.22027 H 0.18709 2.89899 0.03019 H 1.22419 0.00459 2.11792 Add virtual bond connecting atoms O16 and C11 Dist= 3.78D+00. Add virtual bond connecting atoms O16 and H14 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3548 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.447 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4604 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4562 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.374 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.456 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3761 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3551 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0903 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0807 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0812 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0857 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0841 calculate D2E/DX2 analytically ! ! R18 R(14,16) 2.1465 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4561 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4234 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7998 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4861 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7134 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5648 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3693 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0656 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.525 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4338 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6662 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2837 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.7537 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5162 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6377 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.097 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.261 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1493 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9873 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8622 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.5187 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.1768 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.6166 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.4233 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 99.3424 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 121.8795 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.654 calculate D2E/DX2 analytically ! ! A26 A(16,11,18) 97.8284 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 131.0804 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 122.8516 calculate D2E/DX2 analytically ! ! A29 A(14,16,15) 114.6571 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8706 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3423 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4355 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.3516 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1831 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4328 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8883 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2723 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0989 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -172.9874 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.6969 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.2167 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.6737 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0455 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.3221 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.0497 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.0545 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -161.093 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.8495 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 26.112 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.415 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.3288 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.8056 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.9382 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -25.8532 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 61.2162 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.5759 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 161.9454 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -110.9852 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.6255 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.4919 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9074 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.2827 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.318 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -39.8859 calculate D2E/DX2 analytically ! ! D36 D(18,11,16,15) -164.1416 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) 100.7883 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,14) 133.9798 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557987 -1.104340 -0.266083 2 6 0 -1.495071 -1.389839 0.523948 3 6 0 -0.518009 -0.367887 0.889656 4 6 0 -0.727285 0.978139 0.374829 5 6 0 -1.869126 1.213388 -0.497487 6 6 0 -2.752258 0.229087 -0.793427 7 1 0 0.822840 -1.730632 1.866078 8 1 0 -3.291404 -1.865973 -0.530826 9 1 0 -1.334072 -2.392780 0.917254 10 6 0 0.625261 -0.710039 1.570653 11 6 0 0.213262 1.962360 0.575426 12 1 0 -1.991562 2.221510 -0.894319 13 1 0 -3.615875 0.405148 -1.430369 14 1 0 0.911780 1.961532 1.406524 15 16 0 2.065307 -0.289154 -0.307916 16 8 0 1.760661 1.132758 -0.382340 17 8 0 1.805514 -1.350401 -1.220269 18 1 0 0.187088 2.898991 0.030185 19 1 0 1.224186 0.004585 2.117921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354787 0.000000 3 C 2.457561 1.460404 0.000000 4 C 2.845867 2.493803 1.456238 0.000000 5 C 2.428979 2.821354 2.500023 1.456049 0.000000 6 C 1.447018 2.436579 2.860247 2.454876 1.355120 7 H 4.045781 2.700030 2.146707 3.458923 4.636850 8 H 1.089988 2.136835 3.457420 3.934957 3.392116 9 H 2.135025 1.089266 2.183326 3.467782 3.910527 10 C 3.696233 2.460392 1.374006 2.471704 3.768122 11 C 4.218128 3.762750 2.462427 1.376066 2.459358 12 H 3.431734 3.911499 3.472593 2.180620 1.090310 13 H 2.180193 3.396931 3.946755 3.454130 2.138844 14 H 4.923055 4.219426 2.781662 2.172094 3.452306 15 S 4.694798 3.818350 2.848491 3.141774 4.215843 16 O 4.865064 4.217184 3.010356 2.605204 3.632508 17 O 4.473383 3.733324 3.288750 3.792296 4.538547 18 H 4.863113 4.633306 3.450847 2.155117 2.710666 19 H 4.606302 3.446669 2.163935 2.791848 4.227309 6 7 8 9 10 6 C 0.000000 7 H 4.867730 0.000000 8 H 2.179200 4.763451 0.000000 9 H 3.436840 2.447647 2.491106 0.000000 10 C 4.228294 1.080705 4.592675 2.664120 0.000000 11 C 3.697608 3.959237 5.306846 4.634472 2.881308 12 H 2.135085 5.582121 4.304560 5.000576 4.638731 13 H 1.087441 5.927083 2.464234 4.306548 5.313851 14 H 4.611543 3.721717 6.005820 4.923745 2.691900 15 S 4.869623 2.889262 5.588417 4.181156 2.404142 16 O 4.620828 3.759507 5.876887 4.867827 2.915341 17 O 4.842547 3.261252 5.169112 3.938599 3.097145 18 H 4.055426 5.020766 5.926173 5.577065 3.948434 19 H 4.933402 1.798744 5.559263 3.705893 1.081157 11 12 13 14 15 11 C 0.000000 12 H 2.662435 0.000000 13 H 4.594607 2.494978 0.000000 14 H 1.085657 3.713605 5.565065 0.000000 15 S 3.046257 4.806817 5.832477 3.055408 0.000000 16 O 2.000000 3.940391 5.525841 2.146509 1.456084 17 O 4.090742 5.223273 5.702416 4.320614 1.423420 18 H 1.084090 2.461748 4.776505 1.816127 3.715681 19 H 2.689636 4.932482 6.014732 2.105546 2.584270 16 17 18 19 16 O 0.000000 17 O 2.621110 0.000000 18 H 2.401226 4.715959 0.000000 19 H 2.794975 3.649307 3.716423 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557987 -1.104340 -0.266083 2 6 0 -1.495071 -1.389839 0.523948 3 6 0 -0.518009 -0.367887 0.889656 4 6 0 -0.727285 0.978139 0.374829 5 6 0 -1.869126 1.213388 -0.497487 6 6 0 -2.752258 0.229087 -0.793427 7 1 0 0.822840 -1.730632 1.866078 8 1 0 -3.291404 -1.865972 -0.530826 9 1 0 -1.334072 -2.392780 0.917254 10 6 0 0.625261 -0.710039 1.570653 11 6 0 0.213262 1.962360 0.575426 12 1 0 -1.991562 2.221510 -0.894319 13 1 0 -3.615875 0.405149 -1.430369 14 1 0 0.911780 1.961532 1.406524 15 16 0 2.065307 -0.289154 -0.307916 16 8 0 1.760661 1.132758 -0.382340 17 8 0 1.805514 -1.350401 -1.220269 18 1 0 0.187088 2.898991 0.030185 19 1 0 1.224186 0.004585 2.117921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6529321 0.8070427 0.6943168 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 341.1734950678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499419180431E-02 A.U. after 22 cycles NFock= 21 Conv=0.83D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.39D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.09D-05 Max=7.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.04D-05 Max=3.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.86D-06 Max=1.10D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.34D-06 Max=2.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.15D-07 Max=4.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.38D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.96D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.78D-09 Max=5.21D-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 -- -1.16926 -1.09755 -1.08442 -1.01324 -0.98670 Alpha occ. eigenvalues -- -0.90042 -0.84423 -0.77132 -0.75023 -0.71331 Alpha occ. eigenvalues -- -0.63102 -0.60880 -0.58879 -0.56834 -0.54595 Alpha occ. eigenvalues -- -0.53574 -0.52454 -0.51729 -0.50974 -0.49435 Alpha occ. eigenvalues -- -0.47796 -0.45349 -0.44428 -0.43181 -0.42737 Alpha occ. eigenvalues -- -0.39678 -0.37455 -0.34298 -0.30775 Alpha virt. eigenvalues -- -0.03017 -0.01406 0.01935 0.03322 0.04589 Alpha virt. eigenvalues -- 0.09481 0.10303 0.14436 0.14612 0.16296 Alpha virt. eigenvalues -- 0.17254 0.18436 0.18894 0.19569 0.20837 Alpha virt. eigenvalues -- 0.21006 0.21225 0.21608 0.21718 0.22563 Alpha virt. eigenvalues -- 0.22805 0.22948 0.23687 0.27974 0.28949 Alpha virt. eigenvalues -- 0.29497 0.30129 0.33118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.057607 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245992 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.802462 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.171552 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.070495 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216670 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.828245 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858838 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839459 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.536674 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.071296 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858886 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847036 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853365 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.820053 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.630346 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.606689 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854250 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.830086 Mulliken charges: 1 1 C -0.057607 2 C -0.245992 3 C 0.197538 4 C -0.171552 5 C -0.070495 6 C -0.216670 7 H 0.171755 8 H 0.141162 9 H 0.160541 10 C -0.536674 11 C -0.071296 12 H 0.141114 13 H 0.152964 14 H 0.146635 15 S 1.179947 16 O -0.630346 17 O -0.606689 18 H 0.145750 19 H 0.169914 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083556 2 C -0.085451 3 C 0.197538 4 C -0.171552 5 C 0.070619 6 C -0.063706 10 C -0.195005 11 C 0.221089 15 S 1.179947 16 O -0.630346 17 O -0.606689 APT charges: 1 1 C -0.057607 2 C -0.245992 3 C 0.197538 4 C -0.171552 5 C -0.070495 6 C -0.216670 7 H 0.171755 8 H 0.141162 9 H 0.160541 10 C -0.536674 11 C -0.071296 12 H 0.141114 13 H 0.152964 14 H 0.146635 15 S 1.179947 16 O -0.630346 17 O -0.606689 18 H 0.145750 19 H 0.169914 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083556 2 C -0.085451 3 C 0.197538 4 C -0.171552 5 C 0.070619 6 C -0.063706 10 C -0.195005 11 C 0.221089 15 S 1.179947 16 O -0.630346 17 O -0.606689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0209 Y= 1.5075 Z= 2.2517 Tot= 2.7099 N-N= 3.411734950678D+02 E-N=-6.109321703035D+02 KE=-3.440039912919D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.314 4.448 122.529 18.206 2.169 54.333 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008857 0.000023546 0.000003784 2 6 0.000010074 -0.000001361 -0.000007142 3 6 -0.000044552 -0.000011646 0.000014015 4 6 0.000065400 -0.000004080 -0.000011474 5 6 -0.000012268 0.000018825 -0.000023979 6 6 0.000015842 -0.000013152 0.000016505 7 1 0.000034107 -0.000029651 -0.000009397 8 1 -0.000000563 0.000003010 0.000002286 9 1 0.000003153 0.000014052 -0.000012949 10 6 0.003408738 0.001039007 -0.004499419 11 6 0.000219710 -0.000219903 -0.000168642 12 1 -0.000009902 -0.000007253 0.000008027 13 1 0.000001188 -0.000001418 -0.000005886 14 1 0.000054329 -0.000011261 -0.000010429 15 16 -0.003402291 -0.001058770 0.004658619 16 8 -0.000352444 0.000275713 0.000149779 17 8 -0.000034536 -0.000045808 -0.000066358 18 1 0.000013012 0.000018412 -0.000013738 19 1 0.000022145 0.000011738 -0.000023600 ------------------------------------------------------------------- Cartesian Forces: Max 0.004658619 RMS 0.001089952 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012966191 RMS 0.002865122 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07755 0.00685 0.00834 0.00899 0.01110 Eigenvalues --- 0.01647 0.01665 0.01982 0.02260 0.02310 Eigenvalues --- 0.02466 0.02695 0.02900 0.03042 0.03306 Eigenvalues --- 0.03702 0.06377 0.07549 0.07870 0.08556 Eigenvalues --- 0.09443 0.10294 0.10799 0.10942 0.11159 Eigenvalues --- 0.11258 0.13765 0.14834 0.14982 0.16490 Eigenvalues --- 0.19147 0.20619 0.24367 0.26262 0.26363 Eigenvalues --- 0.26799 0.27169 0.27484 0.27945 0.28063 Eigenvalues --- 0.29573 0.40499 0.41347 0.43001 0.45967 Eigenvalues --- 0.48808 0.56996 0.63830 0.66589 0.70470 Eigenvalues --- 0.80368 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.65362 0.29216 -0.28170 -0.23777 0.22328 R19 R18 R7 A27 R9 1 0.20323 -0.16493 0.16199 -0.13888 0.13567 RFO step: Lambda0=1.540935570D-03 Lambda=-2.46122744D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04140198 RMS(Int)= 0.00083353 Iteration 2 RMS(Cart)= 0.00127887 RMS(Int)= 0.00027553 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00027553 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56018 0.00033 0.00000 -0.00157 -0.00158 2.55860 R2 2.73447 0.00060 0.00000 0.00322 0.00322 2.73768 R3 2.05978 0.00000 0.00000 0.00024 0.00024 2.06002 R4 2.75976 -0.00027 0.00000 0.00050 0.00050 2.76026 R5 2.05841 -0.00002 0.00000 0.00068 0.00068 2.05909 R6 2.75189 -0.00266 0.00000 0.00787 0.00787 2.75976 R7 2.59649 0.00038 0.00000 0.00086 0.00086 2.59736 R8 2.75153 -0.00032 0.00000 0.00758 0.00759 2.75912 R9 2.60039 -0.00248 0.00000 -0.01573 -0.01573 2.58465 R10 2.56081 0.00026 0.00000 -0.00320 -0.00320 2.55761 R11 2.06039 -0.00001 0.00000 0.00014 0.00014 2.06053 R12 2.05496 0.00000 0.00000 0.00078 0.00078 2.05574 R13 2.04224 0.00003 0.00000 0.00366 0.00366 2.04590 R14 2.04309 0.00001 0.00000 0.00503 0.00503 2.04812 R15 2.05160 -0.00011 0.00000 -0.00293 -0.00271 2.04889 R16 3.77945 -0.00395 0.00000 0.19288 0.19286 3.97231 R17 2.04863 0.00002 0.00000 -0.00210 -0.00210 2.04653 R18 4.05631 -0.00078 0.00000 0.02473 0.02464 4.08096 R19 2.75160 0.00059 0.00000 -0.00901 -0.00901 2.74259 R20 2.68987 0.00008 0.00000 0.00501 0.00501 2.69489 A1 2.10835 0.00007 0.00000 0.00014 0.00014 2.10850 A2 2.12033 -0.00003 0.00000 0.00077 0.00077 2.12110 A3 2.05449 -0.00004 0.00000 -0.00091 -0.00091 2.05357 A4 2.12171 -0.00078 0.00000 0.00082 0.00082 2.12252 A5 2.11829 0.00039 0.00000 -0.00016 -0.00016 2.11813 A6 2.04318 0.00038 0.00000 -0.00065 -0.00065 2.04253 A7 2.05120 0.00055 0.00000 0.00092 0.00092 2.05211 A8 2.10197 0.00269 0.00000 -0.00037 -0.00037 2.10159 A9 2.12348 -0.00345 0.00000 -0.00104 -0.00104 2.12243 A10 2.06444 0.00108 0.00000 -0.00403 -0.00403 2.06041 A11 2.10755 -0.00651 0.00000 0.00578 0.00578 2.11333 A12 2.10340 0.00525 0.00000 -0.00106 -0.00107 2.10233 A13 2.12298 -0.00099 0.00000 0.00100 0.00100 2.12398 A14 2.04373 0.00050 0.00000 -0.00262 -0.00262 2.04111 A15 2.11640 0.00048 0.00000 0.00163 0.00163 2.11804 A16 2.09700 0.00001 0.00000 0.00129 0.00129 2.09829 A17 2.05927 -0.00001 0.00000 -0.00180 -0.00180 2.05746 A18 2.12690 0.00000 0.00000 0.00051 0.00051 2.12741 A19 2.12090 0.00003 0.00000 -0.00274 -0.00296 2.11794 A20 2.14984 -0.00001 0.00000 -0.00640 -0.00661 2.14323 A21 1.96553 -0.00001 0.00000 -0.00184 -0.00207 1.96346 A22 2.15414 0.00147 0.00000 0.01321 0.01177 2.16591 A23 1.73385 -0.01297 0.00000 -0.03343 -0.03326 1.70059 A24 2.12720 0.00090 0.00000 0.00603 0.00542 2.13261 A25 1.98364 -0.00176 0.00000 -0.00435 -0.00540 1.97824 A26 1.70743 0.00965 0.00000 0.03563 0.03576 1.74319 A27 2.28778 -0.00007 0.00000 -0.01073 -0.01073 2.27705 A28 2.14416 -0.00948 0.00000 -0.02286 -0.02362 2.12054 A29 2.00114 -0.00690 0.00000 -0.01098 -0.00996 1.99119 D1 0.01520 0.00063 0.00000 -0.00039 -0.00039 0.01481 D2 -3.13011 0.00123 0.00000 0.00167 0.00167 -3.12845 D3 -3.13174 -0.00013 0.00000 -0.00061 -0.00061 -3.13235 D4 0.00614 0.00047 0.00000 0.00144 0.00144 0.00758 D5 -0.00320 -0.00049 0.00000 0.00041 0.00042 -0.00278 D6 3.13169 -0.00060 0.00000 -0.00022 -0.00022 3.13148 D7 -3.13964 0.00023 0.00000 0.00063 0.00063 -3.13902 D8 -0.00475 0.00012 0.00000 0.00000 0.00000 -0.00476 D9 0.00173 0.00037 0.00000 -0.00198 -0.00198 -0.00025 D10 -3.01920 0.00255 0.00000 0.00261 0.00260 -3.01660 D11 -3.13630 -0.00021 0.00000 -0.00395 -0.00395 -3.14026 D12 0.12596 0.00197 0.00000 0.00064 0.00063 0.12659 D13 -0.02921 -0.00148 0.00000 0.00433 0.00432 -0.02489 D14 -3.03767 -0.00030 0.00000 -0.00144 -0.00144 -3.03911 D15 2.99013 -0.00323 0.00000 -0.00027 -0.00027 2.98986 D16 -0.01832 -0.00205 0.00000 -0.00603 -0.00604 -0.02436 D17 -0.01840 -0.00096 0.00000 -0.02582 -0.02578 -0.04419 D18 -2.81160 -0.00101 0.00000 0.01404 0.01400 -2.79760 D19 -3.03425 0.00101 0.00000 -0.02118 -0.02115 -3.05539 D20 0.45574 0.00095 0.00000 0.01867 0.01864 0.47438 D21 0.04215 0.00164 0.00000 -0.00449 -0.00448 0.03767 D22 -3.11243 0.00106 0.00000 -0.00294 -0.00293 -3.11536 D23 3.05093 -0.00047 0.00000 0.00180 0.00179 3.05272 D24 -0.10364 -0.00105 0.00000 0.00335 0.00334 -0.10030 D25 -0.45122 -0.00150 0.00000 0.07244 0.07248 -0.37874 D26 1.06842 -0.00806 0.00000 -0.03735 -0.03732 1.03111 D27 2.90730 -0.00487 0.00000 -0.01468 -0.01474 2.89256 D28 2.82648 0.00005 0.00000 0.06676 0.06678 2.89326 D29 -1.93706 -0.00651 0.00000 -0.04303 -0.04301 -1.98007 D30 -0.09818 -0.00332 0.00000 -0.02036 -0.02043 -0.11861 D31 -0.02604 -0.00064 0.00000 0.00203 0.00203 -0.02401 D32 3.12252 -0.00053 0.00000 0.00269 0.00269 3.12522 D33 3.12907 -0.00004 0.00000 0.00044 0.00044 3.12951 D34 -0.00555 0.00008 0.00000 0.00111 0.00111 -0.00445 D35 -0.69614 0.00009 0.00000 0.00206 0.00127 -0.69487 D36 -2.86481 -0.00008 0.00000 -0.00540 -0.00499 -2.86981 D37 1.75909 0.00082 0.00000 0.02085 0.02128 1.78037 D38 2.33839 -0.00084 0.00000 0.00690 0.00647 2.34485 Item Value Threshold Converged? Maximum Force 0.012966 0.000450 NO RMS Force 0.002865 0.000300 NO Maximum Displacement 0.142752 0.001800 NO RMS Displacement 0.042239 0.001200 NO Predicted change in Energy=-4.922282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544536 -1.103300 -0.280481 2 6 0 -1.474301 -1.385023 0.499531 3 6 0 -0.509046 -0.355402 0.875982 4 6 0 -0.737085 0.998994 0.379616 5 6 0 -1.892384 1.228682 -0.483119 6 6 0 -2.760960 0.236395 -0.787598 7 1 0 0.843962 -1.715021 1.840546 8 1 0 -3.268734 -1.870948 -0.553629 9 1 0 -1.296229 -2.391992 0.875809 10 6 0 0.643785 -0.693267 1.543794 11 6 0 0.181068 1.991211 0.587499 12 1 0 -2.031295 2.240950 -0.863847 13 1 0 -3.630992 0.407450 -1.417843 14 1 0 0.928578 1.972866 1.372631 15 16 0 2.053107 -0.353302 -0.256047 16 8 0 1.801606 1.070293 -0.384309 17 8 0 1.781012 -1.425942 -1.155541 18 1 0 0.149143 2.929234 0.047191 19 1 0 1.226552 0.024576 2.109254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353953 0.000000 3 C 2.457637 1.460669 0.000000 4 C 2.849956 2.498281 1.460401 0.000000 5 C 2.429919 2.823447 2.504018 1.460063 0.000000 6 C 1.448720 2.437456 2.861615 2.457645 1.353427 7 H 4.044116 2.698437 2.146992 3.464088 4.642456 8 H 1.090117 2.136646 3.457823 3.939132 3.392199 9 H 2.134480 1.089624 2.183427 3.472411 3.912974 10 C 3.696147 2.460752 1.374462 2.475047 3.772853 11 C 4.214060 3.761242 2.462940 1.367740 2.454969 12 H 3.433328 3.913658 3.476390 2.182575 1.090383 13 H 2.180904 3.397145 3.948433 3.457670 2.137963 14 H 4.925252 4.220374 2.781053 2.170009 3.457665 15 S 4.658478 3.752060 2.801093 3.165113 4.256892 16 O 4.860477 4.188236 2.993335 2.652096 3.698704 17 O 4.424951 3.652123 3.243071 3.818093 4.581814 18 H 4.860515 4.631738 3.450934 2.149821 2.709417 19 H 4.604785 3.445691 2.162786 2.792313 4.230607 6 7 8 9 10 6 C 0.000000 7 H 4.869356 0.000000 8 H 2.180245 4.761370 0.000000 9 H 3.438136 2.443240 2.491095 0.000000 10 C 4.229888 1.082642 4.592812 2.663743 0.000000 11 C 3.691314 3.968086 5.302789 4.634436 2.887045 12 H 2.134588 5.588429 4.305251 5.003086 4.643535 13 H 1.087852 5.928506 2.463573 4.306836 5.315692 14 H 4.614609 3.718416 6.008561 4.924285 2.686758 15 S 4.879091 2.777050 5.542002 4.081103 2.311101 16 O 4.655646 3.691210 5.864120 4.813719 2.858018 17 O 4.850594 3.152485 5.104925 3.811699 3.019355 18 H 4.051784 5.026728 5.923226 5.575944 3.950570 19 H 4.933242 1.801327 5.558017 3.704809 1.083818 11 12 13 14 15 11 C 0.000000 12 H 2.657691 0.000000 13 H 4.589280 2.495528 0.000000 14 H 1.084224 3.719482 5.570184 0.000000 15 S 3.116543 4.876669 5.851281 3.054213 0.000000 16 O 2.102057 4.036276 5.569620 2.159549 1.451319 17 O 4.156314 5.297628 5.720132 4.320902 1.426072 18 H 1.082977 2.461307 4.774425 1.810787 3.806845 19 H 2.697486 4.936113 6.015209 2.104100 2.533897 16 17 18 19 16 O 0.000000 17 O 2.612740 0.000000 18 H 2.524379 4.803865 0.000000 19 H 2.764429 3.615289 3.721552 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.511230 -1.173839 -0.225552 2 6 0 -1.421595 -1.401441 0.545216 3 6 0 -0.484187 -0.332618 0.880533 4 6 0 -0.762085 1.000545 0.353066 5 6 0 -1.936263 1.171330 -0.497771 6 6 0 -2.777208 0.144718 -0.763562 7 1 0 0.924840 -1.623544 1.859169 8 1 0 -3.214556 -1.970659 -0.467966 9 1 0 -1.206355 -2.392166 0.944485 10 6 0 0.688174 -0.616660 1.539345 11 6 0 0.127032 2.026115 0.521558 12 1 0 -2.112596 2.168460 -0.902213 13 1 0 -3.661119 0.271924 -1.384805 14 1 0 0.885863 2.051702 1.295548 15 16 0 2.060216 -0.279869 -0.289661 16 8 0 1.761924 1.131316 -0.450608 17 8 0 1.809457 -1.383635 -1.157130 18 1 0 0.057698 2.948243 -0.042101 19 1 0 1.255900 0.133605 2.077352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6589530 0.8138580 0.6904695 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 341.2601252184 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 0.017546 -0.004026 -0.010975 Ang= 2.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538917183962E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161117 0.000228222 -0.000175821 2 6 0.000265398 0.000141315 0.000224206 3 6 -0.001198227 0.000353770 -0.000288899 4 6 -0.001056141 -0.001210374 -0.000266723 5 6 0.000284187 0.000121138 0.000324898 6 6 -0.000118777 -0.000330780 0.000011160 7 1 -0.000224947 -0.000154415 0.000378749 8 1 0.000004088 -0.000003807 0.000001224 9 1 0.000003844 -0.000005735 -0.000015977 10 6 0.000863814 -0.000115879 -0.000041239 11 6 0.001514017 0.000175665 -0.000534892 12 1 -0.000004060 -0.000004466 0.000000264 13 1 0.000014446 -0.000000974 -0.000004881 14 1 -0.000045622 -0.000010360 0.000286477 15 16 0.000645489 -0.000826043 -0.000194495 16 8 -0.000268130 0.001334093 -0.000110806 17 8 -0.000049919 -0.000162582 -0.000208013 18 1 -0.000242059 0.000387556 0.000162362 19 1 -0.000226285 0.000083655 0.000452406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514017 RMS 0.000461016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002028021 RMS 0.000472817 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08140 0.00684 0.00833 0.00897 0.01110 Eigenvalues --- 0.01651 0.01674 0.01969 0.02274 0.02309 Eigenvalues --- 0.02631 0.02693 0.02875 0.03043 0.03273 Eigenvalues --- 0.03698 0.06367 0.07615 0.07873 0.08537 Eigenvalues --- 0.09446 0.10294 0.10799 0.10942 0.11159 Eigenvalues --- 0.11258 0.13764 0.14835 0.14987 0.16491 Eigenvalues --- 0.19176 0.20901 0.24384 0.26262 0.26362 Eigenvalues --- 0.26799 0.27162 0.27486 0.27950 0.28063 Eigenvalues --- 0.29567 0.40505 0.41381 0.43023 0.45964 Eigenvalues --- 0.48924 0.57213 0.63830 0.66590 0.70482 Eigenvalues --- 0.80775 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 D18 1 -0.66337 -0.28571 0.28093 -0.23816 0.21162 R19 R18 R7 A27 R9 1 0.19955 -0.16471 0.15987 -0.13381 0.13214 RFO step: Lambda0=1.269288137D-06 Lambda=-5.28713391D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00637605 RMS(Int)= 0.00001894 Iteration 2 RMS(Cart)= 0.00002427 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55860 0.00012 0.00000 0.00029 0.00029 2.55889 R2 2.73768 -0.00029 0.00000 -0.00036 -0.00036 2.73732 R3 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R4 2.76026 -0.00020 0.00000 -0.00039 -0.00039 2.75988 R5 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R6 2.75976 -0.00012 0.00000 -0.00071 -0.00071 2.75905 R7 2.59736 0.00078 0.00000 0.00007 0.00007 2.59743 R8 2.75912 -0.00023 0.00000 -0.00116 -0.00116 2.75796 R9 2.58465 0.00160 0.00000 0.00206 0.00206 2.58672 R10 2.55761 0.00016 0.00000 0.00048 0.00048 2.55809 R11 2.06053 0.00000 0.00000 -0.00004 -0.00004 2.06049 R12 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R13 2.04590 0.00021 0.00000 0.00016 0.00016 2.04606 R14 2.04812 0.00017 0.00000 -0.00017 -0.00017 2.04795 R15 2.04889 0.00019 0.00000 0.00085 0.00085 2.04974 R16 3.97231 0.00026 0.00000 -0.00750 -0.00751 3.96480 R17 2.04653 0.00026 0.00000 0.00058 0.00058 2.04711 R18 4.08096 0.00007 0.00000 0.00022 0.00023 4.08118 R19 2.74259 0.00104 0.00000 0.00182 0.00182 2.74442 R20 2.69489 0.00026 0.00000 -0.00031 -0.00031 2.69457 A1 2.10850 -0.00006 0.00000 0.00015 0.00015 2.10864 A2 2.12110 0.00002 0.00000 -0.00021 -0.00021 2.12089 A3 2.05357 0.00004 0.00000 0.00007 0.00007 2.05364 A4 2.12252 0.00006 0.00000 -0.00031 -0.00031 2.12221 A5 2.11813 -0.00004 0.00000 0.00001 0.00001 2.11814 A6 2.04253 -0.00003 0.00000 0.00030 0.00030 2.04283 A7 2.05211 0.00002 0.00000 -0.00004 -0.00004 2.05207 A8 2.10159 -0.00022 0.00000 0.00094 0.00094 2.10253 A9 2.12243 0.00023 0.00000 -0.00072 -0.00072 2.12171 A10 2.06041 -0.00006 0.00000 0.00074 0.00074 2.06115 A11 2.11333 0.00067 0.00000 -0.00130 -0.00130 2.11202 A12 2.10233 -0.00058 0.00000 0.00101 0.00101 2.10334 A13 2.12398 0.00010 0.00000 -0.00038 -0.00038 2.12360 A14 2.04111 -0.00005 0.00000 0.00046 0.00046 2.04157 A15 2.11804 -0.00006 0.00000 -0.00007 -0.00007 2.11796 A16 2.09829 -0.00006 0.00000 -0.00008 -0.00008 2.09821 A17 2.05746 0.00003 0.00000 0.00020 0.00020 2.05766 A18 2.12741 0.00003 0.00000 -0.00012 -0.00012 2.12729 A19 2.11794 -0.00014 0.00000 -0.00044 -0.00044 2.11750 A20 2.14323 -0.00016 0.00000 -0.00034 -0.00034 2.14288 A21 1.96346 0.00005 0.00000 -0.00058 -0.00058 1.96288 A22 2.16591 -0.00031 0.00000 -0.00243 -0.00245 2.16346 A23 1.70059 0.00203 0.00000 0.00506 0.00507 1.70566 A24 2.13261 -0.00008 0.00000 0.00083 0.00081 2.13342 A25 1.97824 0.00028 0.00000 0.00028 0.00026 1.97849 A26 1.74319 -0.00129 0.00000 0.00171 0.00171 1.74489 A27 2.27705 -0.00014 0.00000 -0.00051 -0.00051 2.27654 A28 2.12054 0.00115 0.00000 -0.00243 -0.00243 2.11811 A29 1.99119 0.00073 0.00000 -0.00515 -0.00515 1.98604 D1 0.01481 -0.00011 0.00000 -0.00007 -0.00007 0.01473 D2 -3.12845 -0.00019 0.00000 0.00016 0.00016 -3.12829 D3 -3.13235 0.00002 0.00000 0.00007 0.00007 -3.13228 D4 0.00758 -0.00007 0.00000 0.00030 0.00030 0.00788 D5 -0.00278 0.00009 0.00000 0.00090 0.00090 -0.00188 D6 3.13148 0.00010 0.00000 0.00083 0.00083 3.13231 D7 -3.13902 -0.00003 0.00000 0.00077 0.00077 -3.13825 D8 -0.00476 -0.00002 0.00000 0.00070 0.00070 -0.00406 D9 -0.00025 -0.00007 0.00000 -0.00209 -0.00209 -0.00234 D10 -3.01660 -0.00040 0.00000 -0.00361 -0.00361 -3.02020 D11 -3.14026 0.00001 0.00000 -0.00231 -0.00231 3.14062 D12 0.12659 -0.00031 0.00000 -0.00383 -0.00383 0.12276 D13 -0.02489 0.00026 0.00000 0.00335 0.00335 -0.02154 D14 -3.03911 0.00000 0.00000 -0.00070 -0.00070 -3.03981 D15 2.98986 0.00055 0.00000 0.00502 0.00502 2.99488 D16 -0.02436 0.00030 0.00000 0.00096 0.00096 -0.02340 D17 -0.04419 -0.00020 0.00000 -0.00391 -0.00391 -0.04810 D18 -2.79760 0.00058 0.00000 0.00054 0.00054 -2.79706 D19 -3.05539 -0.00053 0.00000 -0.00555 -0.00555 -3.06094 D20 0.47438 0.00025 0.00000 -0.00110 -0.00110 0.47328 D21 0.03767 -0.00028 0.00000 -0.00268 -0.00268 0.03498 D22 -3.11536 -0.00018 0.00000 -0.00207 -0.00207 -3.11743 D23 3.05272 0.00006 0.00000 0.00117 0.00118 3.05390 D24 -0.10030 0.00017 0.00000 0.00178 0.00178 -0.09852 D25 -0.37874 0.00003 0.00000 0.00041 0.00041 -0.37833 D26 1.03111 0.00124 0.00000 0.00773 0.00773 1.03884 D27 2.89256 0.00104 0.00000 0.01363 0.01363 2.90619 D28 2.89326 -0.00027 0.00000 -0.00372 -0.00371 2.88955 D29 -1.98007 0.00094 0.00000 0.00361 0.00360 -1.97647 D30 -0.11861 0.00074 0.00000 0.00950 0.00950 -0.10912 D31 -0.02401 0.00011 0.00000 0.00054 0.00054 -0.02347 D32 3.12522 0.00010 0.00000 0.00061 0.00061 3.12582 D33 3.12951 0.00000 0.00000 -0.00010 -0.00010 3.12941 D34 -0.00445 -0.00001 0.00000 -0.00003 -0.00003 -0.00447 D35 -0.69487 0.00015 0.00000 -0.00305 -0.00305 -0.69792 D36 -2.86981 -0.00003 0.00000 -0.00594 -0.00594 -2.87574 D37 1.78037 -0.00008 0.00000 0.00079 0.00079 1.78116 D38 2.34485 0.00012 0.00000 -0.00045 -0.00045 2.34440 Item Value Threshold Converged? Maximum Force 0.002028 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.022514 0.001800 NO RMS Displacement 0.006368 0.001200 NO Predicted change in Energy=-2.581656D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546803 -1.103626 -0.279127 2 6 0 -1.476817 -1.386142 0.501208 3 6 0 -0.510556 -0.357324 0.876477 4 6 0 -0.735697 0.995873 0.376630 5 6 0 -1.891099 1.227115 -0.484514 6 6 0 -2.761637 0.235699 -0.787351 7 1 0 0.836528 -1.714431 1.852460 8 1 0 -3.271939 -1.870680 -0.551434 9 1 0 -1.299969 -2.393027 0.878164 10 6 0 0.640331 -0.693987 1.548316 11 6 0 0.185146 1.986973 0.585123 12 1 0 -2.028772 2.239163 -0.866216 13 1 0 -3.631824 0.407598 -1.417065 14 1 0 0.930384 1.965611 1.372956 15 16 0 2.059934 -0.346573 -0.264664 16 8 0 1.804396 1.077462 -0.390978 17 8 0 1.789313 -1.418231 -1.165511 18 1 0 0.150259 2.929533 0.052326 19 1 0 1.222071 0.025446 2.112639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354108 0.000000 3 C 2.457374 1.460463 0.000000 4 C 2.849214 2.497754 1.460027 0.000000 5 C 2.429915 2.823542 2.503726 1.459450 0.000000 6 C 1.448530 2.437523 2.861358 2.457061 1.353681 7 H 4.045203 2.699114 2.146839 3.463483 4.642638 8 H 1.090112 2.136655 3.457515 3.938395 3.392275 9 H 2.134589 1.089582 2.183406 3.471972 3.913024 10 C 3.696644 2.461266 1.374501 2.474254 3.772423 11 C 4.214531 3.761259 2.462644 1.368831 2.456074 12 H 3.433259 3.913738 3.476162 2.182310 1.090363 13 H 2.180820 3.397254 3.948133 3.457017 2.138080 14 H 4.923456 4.217678 2.778278 2.169996 3.457794 15 S 4.668550 3.765086 2.812426 3.166855 4.258579 16 O 4.868530 4.199012 3.004007 2.654798 3.699707 17 O 4.436953 3.666959 3.253404 3.818609 4.583344 18 H 4.863165 4.633996 3.452438 2.151541 2.711746 19 H 4.604320 3.445764 2.162547 2.790755 4.228598 6 7 8 9 10 6 C 0.000000 7 H 4.870154 0.000000 8 H 2.180114 4.762627 0.000000 9 H 3.438113 2.444251 2.491036 0.000000 10 C 4.230018 1.082729 4.593410 2.664696 0.000000 11 C 3.692448 3.966211 5.303271 4.634204 2.884872 12 H 2.134755 5.588564 4.305272 5.003120 4.643000 13 H 1.087803 5.929500 2.463613 4.306870 5.315853 14 H 4.614167 3.712336 6.006656 4.921079 2.681109 15 S 4.884649 2.801780 5.552838 4.096704 2.328705 16 O 4.659865 3.710047 5.872518 4.826189 2.872968 17 O 4.856916 3.178629 5.118405 3.830209 3.034724 18 H 4.054742 5.027707 5.926045 5.578066 3.950703 19 H 4.931945 1.800975 5.557761 3.705891 1.083728 11 12 13 14 15 11 C 0.000000 12 H 2.659213 0.000000 13 H 4.590473 2.495565 0.000000 14 H 1.084674 3.720931 5.570042 0.000000 15 S 3.111656 4.874978 5.856016 3.050226 0.000000 16 O 2.098084 4.033433 5.572618 2.159669 1.452284 17 O 4.151323 5.295647 5.725876 4.316475 1.425908 18 H 1.083286 2.463434 4.777387 1.811575 3.805287 19 H 2.693716 4.933771 6.013747 2.096771 2.547937 16 17 18 19 16 O 0.000000 17 O 2.613161 0.000000 18 H 2.522470 4.803402 0.000000 19 H 2.777398 3.626601 3.718519 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518577 -1.166311 -0.232727 2 6 0 -1.432357 -1.400823 0.541053 3 6 0 -0.491278 -0.337087 0.881335 4 6 0 -0.760024 0.997426 0.353577 5 6 0 -1.931087 1.176453 -0.498805 6 6 0 -2.776725 0.154434 -0.768667 7 1 0 0.904360 -1.633251 1.871825 8 1 0 -3.224852 -1.959357 -0.478894 9 1 0 -1.223011 -2.393430 0.938665 10 6 0 0.676111 -0.625956 1.546924 11 6 0 0.134844 2.018357 0.528534 12 1 0 -2.101474 2.175202 -0.901744 13 1 0 -3.658432 0.287444 -1.391737 14 1 0 0.889200 2.035947 1.307736 15 16 0 2.064897 -0.280975 -0.290227 16 8 0 1.767975 1.132091 -0.445824 17 8 0 1.814435 -1.380240 -1.163209 18 1 0 0.067453 2.947047 -0.025093 19 1 0 1.243680 0.122234 2.087798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572527 0.8106960 0.6893743 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 341.0741690629 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001922 0.001007 0.001199 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540700292089E-02 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007744 -0.000006097 0.000009207 2 6 -0.000012015 -0.000017693 -0.000020146 3 6 0.000170640 -0.000029296 -0.000020435 4 6 -0.000025514 0.000104429 0.000034244 5 6 -0.000003092 -0.000012146 -0.000000684 6 6 0.000005341 0.000008542 -0.000000421 7 1 0.000072754 0.000050985 -0.000109404 8 1 0.000000347 -0.000000063 0.000000157 9 1 -0.000000998 0.000001934 0.000002584 10 6 -0.000032961 0.000074004 -0.000100206 11 6 0.000137172 -0.000041856 -0.000048970 12 1 -0.000000912 -0.000000651 -0.000000826 13 1 -0.000000323 0.000001067 0.000001022 14 1 -0.000030583 0.000010905 -0.000004354 15 16 -0.000199401 -0.000018601 0.000204102 16 8 -0.000086799 -0.000090206 0.000114835 17 8 0.000002439 0.000030572 0.000052422 18 1 -0.000047889 -0.000020901 -0.000021639 19 1 0.000044048 -0.000044929 -0.000091490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204102 RMS 0.000064180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000880244 RMS 0.000194645 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08770 0.00265 0.00808 0.00869 0.01111 Eigenvalues --- 0.01401 0.01682 0.01904 0.02230 0.02279 Eigenvalues --- 0.02446 0.02709 0.02860 0.03038 0.03216 Eigenvalues --- 0.03640 0.06300 0.07824 0.07936 0.08537 Eigenvalues --- 0.09534 0.10293 0.10800 0.10942 0.11158 Eigenvalues --- 0.11258 0.13764 0.14836 0.15012 0.16493 Eigenvalues --- 0.19252 0.22423 0.24712 0.26262 0.26363 Eigenvalues --- 0.26809 0.27162 0.27492 0.28004 0.28066 Eigenvalues --- 0.29587 0.40547 0.41509 0.43168 0.45963 Eigenvalues --- 0.49311 0.58241 0.63831 0.66589 0.70535 Eigenvalues --- 0.82723 Eigenvectors required to have negative eigenvalues: R16 D25 D20 D28 R19 1 -0.67212 -0.25335 0.24856 -0.24341 0.20065 D18 A29 R18 R7 A26 1 0.18900 -0.16929 -0.15524 0.15386 0.14820 RFO step: Lambda0=4.732842179D-06 Lambda=-7.27715881D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00232489 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55889 0.00001 0.00000 -0.00014 -0.00014 2.55875 R2 2.73732 0.00004 0.00000 0.00018 0.00018 2.73751 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.75988 0.00000 0.00000 0.00021 0.00021 2.76008 R5 2.05901 0.00000 0.00000 0.00003 0.00003 2.05904 R6 2.75905 -0.00014 0.00000 0.00052 0.00052 2.75957 R7 2.59743 -0.00010 0.00000 -0.00034 -0.00034 2.59709 R8 2.75796 -0.00002 0.00000 0.00036 0.00036 2.75832 R9 2.58672 -0.00020 0.00000 -0.00069 -0.00069 2.58603 R10 2.55809 0.00001 0.00000 -0.00018 -0.00018 2.55791 R11 2.06049 0.00000 0.00000 0.00002 0.00002 2.06050 R12 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R13 2.04606 -0.00007 0.00000 -0.00004 -0.00004 2.04602 R14 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R15 2.04974 -0.00002 0.00000 -0.00024 -0.00024 2.04950 R16 3.96480 -0.00029 0.00000 0.00772 0.00772 3.97252 R17 2.04711 -0.00001 0.00000 -0.00004 -0.00004 2.04708 R18 4.08118 -0.00007 0.00000 0.00043 0.00043 4.08161 R19 2.74442 -0.00002 0.00000 -0.00081 -0.00081 2.74361 R20 2.69457 -0.00006 0.00000 -0.00004 -0.00004 2.69454 A1 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A2 2.12089 0.00000 0.00000 0.00006 0.00006 2.12095 A3 2.05364 0.00000 0.00000 -0.00004 -0.00004 2.05360 A4 2.12221 -0.00005 0.00000 0.00012 0.00012 2.12233 A5 2.11814 0.00003 0.00000 -0.00001 -0.00001 2.11814 A6 2.04283 0.00002 0.00000 -0.00011 -0.00011 2.04272 A7 2.05207 0.00004 0.00000 -0.00004 -0.00004 2.05204 A8 2.10253 0.00015 0.00000 -0.00029 -0.00029 2.10224 A9 2.12171 -0.00020 0.00000 0.00035 0.00035 2.12207 A10 2.06115 0.00006 0.00000 -0.00025 -0.00025 2.06090 A11 2.11202 -0.00041 0.00000 0.00037 0.00037 2.11239 A12 2.10334 0.00034 0.00000 -0.00015 -0.00015 2.10319 A13 2.12360 -0.00005 0.00000 0.00015 0.00015 2.12375 A14 2.04157 0.00003 0.00000 -0.00015 -0.00015 2.04142 A15 2.11796 0.00003 0.00000 0.00000 0.00000 2.11796 A16 2.09821 0.00001 0.00000 0.00005 0.00005 2.09826 A17 2.05766 0.00000 0.00000 -0.00008 -0.00008 2.05758 A18 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A19 2.11750 0.00004 0.00000 0.00033 0.00033 2.11783 A20 2.14288 0.00005 0.00000 0.00027 0.00027 2.14316 A21 1.96288 -0.00003 0.00000 0.00006 0.00006 1.96295 A22 2.16346 0.00011 0.00000 0.00067 0.00067 2.16413 A23 1.70566 -0.00088 0.00000 -0.00140 -0.00140 1.70426 A24 2.13342 0.00000 0.00000 -0.00038 -0.00038 2.13305 A25 1.97849 -0.00008 0.00000 0.00001 0.00001 1.97850 A26 1.74489 0.00071 0.00000 0.00251 0.00251 1.74740 A27 2.27654 0.00004 0.00000 0.00053 0.00053 2.27707 A28 2.11811 -0.00055 0.00000 0.00021 0.00021 2.11832 A29 1.98604 -0.00039 0.00000 0.00093 0.00093 1.98697 D1 0.01473 0.00005 0.00000 0.00002 0.00002 0.01475 D2 -3.12829 0.00009 0.00000 -0.00004 -0.00004 -3.12833 D3 -3.13228 -0.00001 0.00000 0.00001 0.00001 -3.13227 D4 0.00788 0.00003 0.00000 -0.00005 -0.00005 0.00784 D5 -0.00188 -0.00004 0.00000 0.00021 0.00021 -0.00167 D6 3.13231 -0.00004 0.00000 0.00023 0.00023 3.13254 D7 -3.13825 0.00002 0.00000 0.00022 0.00022 -3.13803 D8 -0.00406 0.00001 0.00000 0.00023 0.00023 -0.00383 D9 -0.00234 0.00002 0.00000 -0.00048 -0.00048 -0.00283 D10 -3.02020 0.00018 0.00000 -0.00078 -0.00078 -3.02099 D11 3.14062 -0.00001 0.00000 -0.00043 -0.00043 3.14019 D12 0.12276 0.00014 0.00000 -0.00073 -0.00073 0.12203 D13 -0.02154 -0.00010 0.00000 0.00072 0.00072 -0.02082 D14 -3.03981 0.00000 0.00000 0.00100 0.00100 -3.03882 D15 2.99488 -0.00024 0.00000 0.00097 0.00097 2.99585 D16 -0.02340 -0.00013 0.00000 0.00125 0.00125 -0.02214 D17 -0.04810 0.00004 0.00000 0.00086 0.00086 -0.04723 D18 -2.79706 -0.00015 0.00000 -0.00124 -0.00124 -2.79830 D19 -3.06094 0.00018 0.00000 0.00058 0.00058 -3.06036 D20 0.47328 -0.00001 0.00000 -0.00153 -0.00153 0.47176 D21 0.03498 0.00012 0.00000 -0.00052 -0.00052 0.03446 D22 -3.11743 0.00008 0.00000 -0.00046 -0.00046 -3.11789 D23 3.05390 -0.00004 0.00000 -0.00076 -0.00076 3.05314 D24 -0.09852 -0.00008 0.00000 -0.00070 -0.00070 -0.09922 D25 -0.37833 -0.00014 0.00000 0.00203 0.00203 -0.37630 D26 1.03884 -0.00060 0.00000 -0.00272 -0.00272 1.03612 D27 2.90619 -0.00035 0.00000 -0.00074 -0.00074 2.90545 D28 2.88955 -0.00001 0.00000 0.00232 0.00232 2.89187 D29 -1.97647 -0.00047 0.00000 -0.00243 -0.00243 -1.97890 D30 -0.10912 -0.00022 0.00000 -0.00045 -0.00045 -0.10956 D31 -0.02347 -0.00005 0.00000 0.00005 0.00005 -0.02343 D32 3.12582 -0.00004 0.00000 0.00003 0.00003 3.12586 D33 3.12941 -0.00001 0.00000 -0.00001 -0.00001 3.12940 D34 -0.00447 0.00000 0.00000 -0.00003 -0.00003 -0.00450 D35 -0.69792 -0.00007 0.00000 0.00042 0.00042 -0.69750 D36 -2.87574 0.00000 0.00000 0.00053 0.00053 -2.87521 D37 1.78116 0.00002 0.00000 0.00044 0.00044 1.78160 D38 2.34440 -0.00006 0.00000 0.00024 0.00024 2.34464 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.008478 0.001800 NO RMS Displacement 0.002327 0.001200 NO Predicted change in Energy=-1.272054D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546108 -1.103498 -0.280018 2 6 0 -1.475731 -1.385862 0.499705 3 6 0 -0.510144 -0.356608 0.875942 4 6 0 -0.736240 0.997075 0.377043 5 6 0 -1.892470 1.228040 -0.483384 6 6 0 -2.762254 0.236268 -0.786800 7 1 0 0.837589 -1.713932 1.850757 8 1 0 -3.270662 -1.870867 -0.552987 9 1 0 -1.297911 -2.392994 0.875593 10 6 0 0.640467 -0.693316 1.547860 11 6 0 0.183866 1.988446 0.585112 12 1 0 -2.031160 2.240360 -0.864019 13 1 0 -3.632900 0.408040 -1.415938 14 1 0 0.931159 1.967032 1.370820 15 16 0 2.059896 -0.349732 -0.262284 16 8 0 1.805869 1.073959 -0.390558 17 8 0 1.789526 -1.422717 -1.161595 18 1 0 0.147907 2.930827 0.052111 19 1 0 1.222550 0.025932 2.112078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354033 0.000000 3 C 2.457486 1.460574 0.000000 4 C 2.849519 2.498055 1.460300 0.000000 5 C 2.429952 2.823582 2.503937 1.459640 0.000000 6 C 1.448626 2.437527 2.861505 2.457253 1.353587 7 H 4.045026 2.698967 2.146853 3.463860 4.642912 8 H 1.090113 2.136626 3.457641 3.938698 3.392268 9 H 2.134533 1.089599 2.183447 3.472260 3.913081 10 C 3.696437 2.461005 1.374319 2.474582 3.772709 11 C 4.214418 3.761318 2.462826 1.368468 2.455824 12 H 3.433309 3.913787 3.476377 2.182387 1.090371 13 H 2.180866 3.397227 3.948292 3.457222 2.138026 14 H 4.923901 4.218277 2.778770 2.169937 3.457899 15 S 4.667306 3.762293 2.810821 3.168754 4.261390 16 O 4.867570 4.196687 3.002409 2.656584 3.702711 17 O 4.435853 3.663765 3.252173 3.821294 4.587327 18 H 4.862490 4.633610 3.452385 2.150975 2.710974 19 H 4.604401 3.445813 2.162544 2.791114 4.229047 6 7 8 9 10 6 C 0.000000 7 H 4.870201 0.000000 8 H 2.180175 4.762388 0.000000 9 H 3.438148 2.443856 2.491025 0.000000 10 C 4.230045 1.082709 4.593160 2.664236 0.000000 11 C 3.692139 3.966965 5.303143 4.634334 2.885692 12 H 2.134677 5.588931 4.305263 5.003186 4.643405 13 H 1.087817 5.929531 2.463598 4.306864 5.315896 14 H 4.614344 3.713299 6.007146 4.921771 2.682033 15 S 4.885861 2.796429 5.550965 4.092010 2.325823 16 O 4.661167 3.705859 5.871077 4.822483 2.870346 17 O 4.859156 3.172578 5.116321 3.824112 3.032079 18 H 4.053821 5.028377 5.925287 5.577776 3.951493 19 H 4.932179 1.801002 5.557820 3.705781 1.083734 11 12 13 14 15 11 C 0.000000 12 H 2.658906 0.000000 13 H 4.590162 2.495512 0.000000 14 H 1.084547 3.720827 5.570198 0.000000 15 S 3.115228 4.879283 5.857735 3.050979 0.000000 16 O 2.102169 4.038248 5.574501 2.159896 1.451853 17 O 4.155137 5.301351 5.728792 4.317443 1.425888 18 H 1.083266 2.462595 4.776414 1.811458 3.810067 19 H 2.694801 4.934316 6.014008 2.098152 2.545558 16 17 18 19 16 O 0.000000 17 O 2.613074 0.000000 18 H 2.528389 4.808465 0.000000 19 H 2.775213 3.624497 3.719777 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515953 -1.170331 -0.231230 2 6 0 -1.428400 -1.401742 0.541480 3 6 0 -0.489750 -0.335410 0.880817 4 6 0 -0.762292 0.998445 0.352587 5 6 0 -1.935069 1.173985 -0.498488 6 6 0 -2.778227 0.149722 -0.767132 7 1 0 0.909604 -1.628009 1.870752 8 1 0 -3.220332 -1.965299 -0.476631 9 1 0 -1.215973 -2.393723 0.939067 10 6 0 0.678348 -0.621357 1.546050 11 6 0 0.130040 2.021489 0.525294 12 1 0 -2.108599 2.172197 -0.901438 13 1 0 -3.661045 0.280216 -1.389183 14 1 0 0.886915 2.041376 1.301817 15 16 0 2.065230 -0.279763 -0.289521 16 8 0 1.767070 1.132213 -0.448583 17 8 0 1.816537 -1.381822 -1.159449 18 1 0 0.059480 2.949170 -0.029588 19 1 0 1.245231 0.128359 2.085538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575125 0.8108472 0.6890088 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 341.0709944077 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000855 -0.000131 -0.000693 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825778211E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005402 0.000008779 -0.000006707 2 6 0.000009577 0.000001383 0.000004646 3 6 -0.000017407 0.000007204 -0.000025498 4 6 -0.000049973 -0.000037841 0.000007050 5 6 0.000012709 0.000004777 0.000014109 6 6 -0.000004391 -0.000013704 0.000000729 7 1 0.000001521 0.000003146 -0.000007219 8 1 0.000000008 0.000000198 0.000000180 9 1 -0.000000635 0.000000513 0.000001263 10 6 0.000027854 0.000014594 -0.000007992 11 6 0.000088999 0.000004694 -0.000032016 12 1 -0.000000142 -0.000000201 0.000000271 13 1 0.000000645 -0.000000214 -0.000000152 14 1 -0.000007293 -0.000001889 0.000011409 15 16 -0.000009924 -0.000055632 0.000024006 16 8 -0.000019877 0.000054702 0.000013230 17 8 -0.000000584 0.000001857 0.000003192 18 1 -0.000022037 0.000011478 0.000000693 19 1 -0.000003648 -0.000003844 -0.000001193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088999 RMS 0.000020566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000067624 RMS 0.000019052 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07570 0.00173 0.00784 0.00864 0.01106 Eigenvalues --- 0.01320 0.01692 0.01883 0.02233 0.02279 Eigenvalues --- 0.02465 0.02699 0.02800 0.03039 0.03181 Eigenvalues --- 0.03624 0.06262 0.07823 0.07906 0.08534 Eigenvalues --- 0.09531 0.10292 0.10799 0.10942 0.11158 Eigenvalues --- 0.11258 0.13766 0.14836 0.15007 0.16492 Eigenvalues --- 0.19252 0.22174 0.24611 0.26262 0.26362 Eigenvalues --- 0.26805 0.27159 0.27492 0.27995 0.28065 Eigenvalues --- 0.29556 0.40543 0.41508 0.43142 0.45960 Eigenvalues --- 0.49335 0.58223 0.63831 0.66597 0.70531 Eigenvalues --- 0.82647 Eigenvectors required to have negative eigenvalues: R16 D20 D28 D25 D18 1 -0.63747 0.26612 -0.23299 -0.22786 0.20403 R19 A29 A26 D17 R18 1 0.19673 -0.18669 0.17086 -0.16323 -0.15703 RFO step: Lambda0=1.352923461D-07 Lambda=-1.17882780D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047989 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 -0.00002 -0.00002 2.55873 R2 2.73751 -0.00001 0.00000 0.00002 0.00002 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76008 -0.00001 0.00000 0.00003 0.00003 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75957 -0.00004 0.00000 0.00007 0.00007 2.75964 R7 2.59709 0.00001 0.00000 -0.00008 -0.00008 2.59701 R8 2.75832 -0.00001 0.00000 0.00003 0.00003 2.75835 R9 2.58603 0.00003 0.00000 -0.00005 -0.00005 2.58597 R10 2.55791 0.00001 0.00000 -0.00002 -0.00002 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R14 2.04796 -0.00001 0.00000 -0.00002 -0.00002 2.04794 R15 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R16 3.97252 -0.00003 0.00000 0.00167 0.00167 3.97419 R17 2.04708 0.00001 0.00000 0.00002 0.00002 2.04710 R18 4.08161 -0.00001 0.00000 0.00001 0.00001 4.08163 R19 2.74361 0.00005 0.00000 -0.00006 -0.00006 2.74355 R20 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 A8 2.10224 0.00002 0.00000 0.00000 0.00000 2.10224 A9 2.12207 -0.00003 0.00000 0.00001 0.00001 2.12208 A10 2.06090 0.00001 0.00000 -0.00003 -0.00003 2.06086 A11 2.11239 -0.00004 0.00000 0.00005 0.00005 2.11244 A12 2.10319 0.00003 0.00000 -0.00001 -0.00001 2.10318 A13 2.12375 -0.00001 0.00000 0.00002 0.00002 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A20 2.14316 0.00000 0.00000 0.00003 0.00003 2.14319 A21 1.96295 0.00000 0.00000 0.00006 0.00006 1.96300 A22 2.16413 0.00000 0.00000 0.00003 0.00003 2.16416 A23 1.70426 -0.00007 0.00000 -0.00003 -0.00003 1.70423 A24 2.13305 -0.00001 0.00000 -0.00012 -0.00012 2.13293 A25 1.97850 0.00000 0.00000 0.00009 0.00009 1.97859 A26 1.74740 0.00007 0.00000 0.00077 0.00077 1.74818 A27 2.27707 0.00000 0.00000 0.00008 0.00008 2.27715 A28 2.11832 -0.00005 0.00000 -0.00016 -0.00016 2.11817 A29 1.98697 -0.00004 0.00000 -0.00003 -0.00003 1.98695 D1 0.01475 0.00000 0.00000 -0.00003 -0.00003 0.01472 D2 -3.12833 0.00001 0.00000 -0.00008 -0.00008 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00784 0.00000 0.00000 -0.00004 -0.00004 0.00779 D5 -0.00167 0.00000 0.00000 0.00011 0.00011 -0.00156 D6 3.13254 0.00000 0.00000 0.00012 0.00012 3.13266 D7 -3.13803 0.00000 0.00000 0.00008 0.00008 -3.13796 D8 -0.00383 0.00000 0.00000 0.00008 0.00008 -0.00374 D9 -0.00283 0.00000 0.00000 -0.00022 -0.00022 -0.00304 D10 -3.02099 0.00001 0.00000 -0.00045 -0.00045 -3.02143 D11 3.14019 0.00000 0.00000 -0.00017 -0.00017 3.14002 D12 0.12203 0.00001 0.00000 -0.00040 -0.00040 0.12163 D13 -0.02082 -0.00001 0.00000 0.00038 0.00038 -0.02044 D14 -3.03882 0.00000 0.00000 0.00034 0.00034 -3.03848 D15 2.99585 -0.00002 0.00000 0.00061 0.00061 2.99647 D16 -0.02214 -0.00001 0.00000 0.00057 0.00057 -0.02157 D17 -0.04723 0.00000 0.00000 0.00009 0.00009 -0.04715 D18 -2.79830 0.00000 0.00000 -0.00032 -0.00032 -2.79862 D19 -3.06036 0.00001 0.00000 -0.00015 -0.00015 -3.06051 D20 0.47176 0.00001 0.00000 -0.00056 -0.00056 0.47120 D21 0.03446 0.00001 0.00000 -0.00032 -0.00032 0.03414 D22 -3.11789 0.00001 0.00000 -0.00027 -0.00027 -3.11816 D23 3.05314 -0.00001 0.00000 -0.00027 -0.00027 3.05287 D24 -0.09922 -0.00001 0.00000 -0.00022 -0.00022 -0.09944 D25 -0.37630 -0.00002 0.00000 0.00046 0.00045 -0.37584 D26 1.03612 -0.00005 0.00000 -0.00045 -0.00045 1.03567 D27 2.90545 -0.00002 0.00000 0.00043 0.00043 2.90589 D28 2.89187 -0.00001 0.00000 0.00041 0.00041 2.89228 D29 -1.97890 -0.00004 0.00000 -0.00050 -0.00050 -1.97939 D30 -0.10956 -0.00001 0.00000 0.00039 0.00039 -0.10917 D31 -0.02343 0.00000 0.00000 0.00007 0.00007 -0.02335 D32 3.12586 0.00000 0.00000 0.00007 0.00007 3.12592 D33 3.12940 0.00000 0.00000 0.00002 0.00002 3.12942 D34 -0.00450 0.00000 0.00000 0.00001 0.00001 -0.00449 D35 -0.69750 0.00000 0.00000 0.00014 0.00014 -0.69737 D36 -2.87521 0.00000 0.00000 0.00005 0.00005 -2.87517 D37 1.78160 0.00000 0.00000 0.00002 0.00002 1.78161 D38 2.34464 0.00000 0.00000 -0.00008 -0.00008 2.34455 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001473 0.001800 YES RMS Displacement 0.000480 0.001200 YES Predicted change in Energy= 8.704860D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1022 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 2.1599 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4519 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5217 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6626 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3603 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0393 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5731 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5855 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0808 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.031 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5039 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.682 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9648 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3502 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2214 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8907 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3425 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7938 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4686 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9955 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6471 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 122.2146 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3599 -DE/DX = 0.0 ! ! A26 A(16,11,18) 100.1189 -DE/DX = 0.0001 ! ! A27 A(16,15,17) 130.4667 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3711 -DE/DX = -0.0001 ! ! A29 A(14,16,15) 113.8452 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8451 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2399 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.466 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.449 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0954 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4813 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.796 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2193 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1619 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.0897 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9196 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9918 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1928 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.1113 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6498 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2687 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7062 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.331 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3456 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 27.0297 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9747 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6421 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.932 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6847 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5604 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 59.3652 -DE/DX = -0.0001 ! ! D27 D(3,4,11,18) 166.47 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.6921 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -113.3824 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2775 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3423 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.0983 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3014 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.258 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -39.9638 -DE/DX = 0.0 ! ! D36 D(18,11,16,15) -164.7375 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) 102.0779 -DE/DX = 0.0 ! ! D38 D(17,15,16,14) 134.3377 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546108 -1.103498 -0.280018 2 6 0 -1.475731 -1.385862 0.499705 3 6 0 -0.510144 -0.356608 0.875942 4 6 0 -0.736240 0.997075 0.377043 5 6 0 -1.892470 1.228040 -0.483384 6 6 0 -2.762254 0.236268 -0.786800 7 1 0 0.837589 -1.713932 1.850757 8 1 0 -3.270662 -1.870867 -0.552987 9 1 0 -1.297911 -2.392994 0.875593 10 6 0 0.640467 -0.693316 1.547860 11 6 0 0.183866 1.988446 0.585112 12 1 0 -2.031160 2.240360 -0.864019 13 1 0 -3.632900 0.408040 -1.415938 14 1 0 0.931159 1.967032 1.370820 15 16 0 2.059896 -0.349732 -0.262284 16 8 0 1.805869 1.073959 -0.390558 17 8 0 1.789526 -1.422717 -1.161595 18 1 0 0.147907 2.930827 0.052111 19 1 0 1.222550 0.025932 2.112078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354033 0.000000 3 C 2.457486 1.460574 0.000000 4 C 2.849519 2.498055 1.460300 0.000000 5 C 2.429952 2.823582 2.503937 1.459640 0.000000 6 C 1.448626 2.437527 2.861505 2.457253 1.353587 7 H 4.045026 2.698967 2.146853 3.463860 4.642912 8 H 1.090113 2.136626 3.457641 3.938698 3.392268 9 H 2.134533 1.089599 2.183447 3.472260 3.913081 10 C 3.696437 2.461005 1.374319 2.474582 3.772709 11 C 4.214418 3.761318 2.462826 1.368468 2.455824 12 H 3.433309 3.913787 3.476377 2.182387 1.090371 13 H 2.180866 3.397227 3.948292 3.457222 2.138026 14 H 4.923901 4.218277 2.778770 2.169937 3.457899 15 S 4.667306 3.762293 2.810821 3.168754 4.261390 16 O 4.867570 4.196687 3.002409 2.656584 3.702711 17 O 4.435853 3.663765 3.252173 3.821294 4.587327 18 H 4.862490 4.633610 3.452385 2.150975 2.710974 19 H 4.604401 3.445813 2.162544 2.791114 4.229047 6 7 8 9 10 6 C 0.000000 7 H 4.870201 0.000000 8 H 2.180175 4.762388 0.000000 9 H 3.438148 2.443856 2.491025 0.000000 10 C 4.230045 1.082709 4.593160 2.664236 0.000000 11 C 3.692139 3.966965 5.303143 4.634334 2.885692 12 H 2.134677 5.588931 4.305263 5.003186 4.643405 13 H 1.087817 5.929531 2.463598 4.306864 5.315896 14 H 4.614344 3.713299 6.007146 4.921771 2.682033 15 S 4.885861 2.796429 5.550965 4.092010 2.325823 16 O 4.661167 3.705859 5.871077 4.822483 2.870346 17 O 4.859156 3.172578 5.116321 3.824112 3.032079 18 H 4.053821 5.028377 5.925287 5.577776 3.951493 19 H 4.932179 1.801002 5.557820 3.705781 1.083734 11 12 13 14 15 11 C 0.000000 12 H 2.658906 0.000000 13 H 4.590162 2.495512 0.000000 14 H 1.084547 3.720827 5.570198 0.000000 15 S 3.115228 4.879283 5.857735 3.050979 0.000000 16 O 2.102169 4.038248 5.574501 2.159896 1.451853 17 O 4.155137 5.301351 5.728792 4.317443 1.425888 18 H 1.083266 2.462595 4.776414 1.811458 3.810067 19 H 2.694801 4.934316 6.014008 2.098152 2.545558 16 17 18 19 16 O 0.000000 17 O 2.613074 0.000000 18 H 2.528389 4.808465 0.000000 19 H 2.775213 3.624497 3.719777 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515953 -1.170331 -0.231230 2 6 0 -1.428400 -1.401742 0.541480 3 6 0 -0.489750 -0.335410 0.880817 4 6 0 -0.762292 0.998445 0.352587 5 6 0 -1.935069 1.173985 -0.498488 6 6 0 -2.778227 0.149722 -0.767132 7 1 0 0.909604 -1.628009 1.870752 8 1 0 -3.220332 -1.965299 -0.476631 9 1 0 -1.215973 -2.393723 0.939067 10 6 0 0.678348 -0.621357 1.546050 11 6 0 0.130040 2.021489 0.525294 12 1 0 -2.108599 2.172197 -0.901438 13 1 0 -3.661045 0.280216 -1.389183 14 1 0 0.886915 2.041376 1.301817 15 16 0 2.065230 -0.279763 -0.289521 16 8 0 1.767070 1.132213 -0.448583 17 8 0 1.816537 -1.381822 -1.159449 18 1 0 0.059480 2.949170 -0.029588 19 1 0 1.245231 0.128359 2.085538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575125 0.8108472 0.6890088 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98975 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74642 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56412 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42444 Alpha occ. eigenvalues -- -0.39985 -0.37824 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10418 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28455 0.29398 Alpha virt. eigenvalues -- 0.30002 0.30518 0.33595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058250 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243068 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808358 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142133 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079184 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209125 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857461 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838219 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529735 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101217 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856494 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846395 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848905 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808456 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645433 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621905 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852575 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826681 Mulliken charges: 1 1 C -0.058250 2 C -0.243068 3 C 0.191642 4 C -0.142133 5 C -0.079184 6 C -0.209125 7 H 0.173595 8 H 0.142539 9 H 0.161781 10 C -0.529735 11 C -0.101217 12 H 0.143506 13 H 0.153605 14 H 0.151095 15 S 1.191544 16 O -0.645433 17 O -0.621905 18 H 0.147425 19 H 0.173319 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084288 2 C -0.081287 3 C 0.191642 4 C -0.142133 5 C 0.064322 6 C -0.055520 10 C -0.182821 11 C 0.197303 15 S 1.191544 16 O -0.645433 17 O -0.621905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4318 Y= 1.3993 Z= 2.4960 Tot= 2.8939 N-N= 3.410709944077D+02 E-N=-6.107220644380D+02 KE=-3.438872740429D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C8H8O2S1|SG3415|02-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.5461076683,-1.1034977154,-0 .2800182252|C,-1.4757308465,-1.3858617093,0.4997050301|C,-0.5101442043 ,-0.356608057,0.875942388|C,-0.7362395126,0.9970747849,0.3770433992|C, -1.8924700285,1.2280398848,-0.4833840121|C,-2.7622538452,0.2362675487, -0.7868001148|H,0.8375893111,-1.7139316521,1.8507569888|H,-3.270662225 2,-1.8708667122,-0.5529869046|H,-1.2979106363,-2.392993583,0.875592674 9|C,0.6404674072,-0.6933163883,1.5478602971|C,0.1838656864,1.988446331 9,0.5851119119|H,-2.0311601253,2.240359653,-0.8640194474|H,-3.63289988 34,0.4080400204,-1.4159381972|H,0.9311590313,1.9670320576,1.3708199747 |S,2.0598958756,-0.3497319709,-0.2622841526|O,1.8058690419,1.073958580 4,-0.3905576043|O,1.7895255808,-1.4227169541,-1.1615946397|H,0.1479074 055,2.9308272104,0.0521106621|H,1.2225496357,0.0259316701,2.112077971| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=9.895e-009|RMSF =2.057e-005|Dipole=-0.1658065,0.531741,0.9930078|PG=C01 [X(C8H8O2S1)]| |@ THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 13:21:55 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5461076683,-1.1034977154,-0.2800182252 C,0,-1.4757308465,-1.3858617093,0.4997050301 C,0,-0.5101442043,-0.356608057,0.875942388 C,0,-0.7362395126,0.9970747849,0.3770433992 C,0,-1.8924700285,1.2280398848,-0.4833840121 C,0,-2.7622538452,0.2362675487,-0.7868001148 H,0,0.8375893111,-1.7139316521,1.8507569888 H,0,-3.2706622252,-1.8708667122,-0.5529869046 H,0,-1.2979106363,-2.392993583,0.8755926749 C,0,0.6404674072,-0.6933163883,1.5478602971 C,0,0.1838656864,1.9884463319,0.5851119119 H,0,-2.0311601253,2.240359653,-0.8640194474 H,0,-3.6328998834,0.4080400204,-1.4159381972 H,0,0.9311590313,1.9670320576,1.3708199747 S,0,2.0598958756,-0.3497319709,-0.2622841526 O,0,1.8058690419,1.0739585804,-0.3905576043 O,0,1.7895255808,-1.4227169541,-1.1615946397 H,0,0.1479074055,2.9308272104,0.0521106621 H,0,1.2225496357,0.0259316701,2.112077971 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0827 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.1022 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,16) 2.1599 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4519 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8151 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5217 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6626 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3603 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0393 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5731 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4496 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5855 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0808 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.031 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5039 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.682 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9648 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3502 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2214 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8907 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.3425 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.7938 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4686 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.9955 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.6471 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.2146 calculate D2E/DX2 analytically ! ! A25 A(14,11,18) 113.3599 calculate D2E/DX2 analytically ! ! A26 A(16,11,18) 100.1189 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4667 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 121.3711 calculate D2E/DX2 analytically ! ! A29 A(14,16,15) 113.8452 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8451 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2399 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.466 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.449 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0954 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4813 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.796 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2193 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1619 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.0897 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9196 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9918 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1928 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.1113 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6498 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2687 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -2.7062 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -160.331 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -175.3456 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 27.0297 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9747 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6421 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.932 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6847 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -21.5604 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 59.3652 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.47 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.6921 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -113.3824 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -6.2775 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3423 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.0983 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3014 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.258 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -39.9638 calculate D2E/DX2 analytically ! ! D36 D(18,11,16,15) -164.7375 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) 102.0779 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,14) 134.3377 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.546108 -1.103498 -0.280018 2 6 0 -1.475731 -1.385862 0.499705 3 6 0 -0.510144 -0.356608 0.875942 4 6 0 -0.736240 0.997075 0.377043 5 6 0 -1.892470 1.228040 -0.483384 6 6 0 -2.762254 0.236268 -0.786800 7 1 0 0.837589 -1.713932 1.850757 8 1 0 -3.270662 -1.870867 -0.552987 9 1 0 -1.297911 -2.392994 0.875593 10 6 0 0.640467 -0.693316 1.547860 11 6 0 0.183866 1.988446 0.585112 12 1 0 -2.031160 2.240360 -0.864019 13 1 0 -3.632900 0.408040 -1.415938 14 1 0 0.931159 1.967032 1.370820 15 16 0 2.059896 -0.349732 -0.262284 16 8 0 1.805869 1.073959 -0.390558 17 8 0 1.789526 -1.422717 -1.161595 18 1 0 0.147907 2.930827 0.052111 19 1 0 1.222550 0.025932 2.112078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354033 0.000000 3 C 2.457486 1.460574 0.000000 4 C 2.849519 2.498055 1.460300 0.000000 5 C 2.429952 2.823582 2.503937 1.459640 0.000000 6 C 1.448626 2.437527 2.861505 2.457253 1.353587 7 H 4.045026 2.698967 2.146853 3.463860 4.642912 8 H 1.090113 2.136626 3.457641 3.938698 3.392268 9 H 2.134533 1.089599 2.183447 3.472260 3.913081 10 C 3.696437 2.461005 1.374319 2.474582 3.772709 11 C 4.214418 3.761318 2.462826 1.368468 2.455824 12 H 3.433309 3.913787 3.476377 2.182387 1.090371 13 H 2.180866 3.397227 3.948292 3.457222 2.138026 14 H 4.923901 4.218277 2.778770 2.169937 3.457899 15 S 4.667306 3.762293 2.810821 3.168754 4.261390 16 O 4.867570 4.196687 3.002409 2.656584 3.702711 17 O 4.435853 3.663765 3.252173 3.821294 4.587327 18 H 4.862490 4.633610 3.452385 2.150975 2.710974 19 H 4.604401 3.445813 2.162544 2.791114 4.229047 6 7 8 9 10 6 C 0.000000 7 H 4.870201 0.000000 8 H 2.180175 4.762388 0.000000 9 H 3.438148 2.443856 2.491025 0.000000 10 C 4.230045 1.082709 4.593160 2.664236 0.000000 11 C 3.692139 3.966965 5.303143 4.634334 2.885692 12 H 2.134677 5.588931 4.305263 5.003186 4.643405 13 H 1.087817 5.929531 2.463598 4.306864 5.315896 14 H 4.614344 3.713299 6.007146 4.921771 2.682033 15 S 4.885861 2.796429 5.550965 4.092010 2.325823 16 O 4.661167 3.705859 5.871077 4.822483 2.870346 17 O 4.859156 3.172578 5.116321 3.824112 3.032079 18 H 4.053821 5.028377 5.925287 5.577776 3.951493 19 H 4.932179 1.801002 5.557820 3.705781 1.083734 11 12 13 14 15 11 C 0.000000 12 H 2.658906 0.000000 13 H 4.590162 2.495512 0.000000 14 H 1.084547 3.720827 5.570198 0.000000 15 S 3.115228 4.879283 5.857735 3.050979 0.000000 16 O 2.102169 4.038248 5.574501 2.159896 1.451853 17 O 4.155137 5.301351 5.728792 4.317443 1.425888 18 H 1.083266 2.462595 4.776414 1.811458 3.810067 19 H 2.694801 4.934316 6.014008 2.098152 2.545558 16 17 18 19 16 O 0.000000 17 O 2.613074 0.000000 18 H 2.528389 4.808465 0.000000 19 H 2.775213 3.624497 3.719777 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515953 -1.170331 -0.231230 2 6 0 -1.428400 -1.401742 0.541480 3 6 0 -0.489750 -0.335410 0.880817 4 6 0 -0.762292 0.998445 0.352587 5 6 0 -1.935069 1.173985 -0.498488 6 6 0 -2.778227 0.149722 -0.767132 7 1 0 0.909604 -1.628009 1.870752 8 1 0 -3.220332 -1.965299 -0.476631 9 1 0 -1.215973 -2.393723 0.939067 10 6 0 0.678348 -0.621357 1.546050 11 6 0 0.130040 2.021489 0.525294 12 1 0 -2.108599 2.172197 -0.901438 13 1 0 -3.661045 0.280216 -1.389183 14 1 0 0.886915 2.041376 1.301817 15 16 0 2.065230 -0.279763 -0.289521 16 8 0 1.767070 1.132213 -0.448583 17 8 0 1.816537 -1.381822 -1.159449 18 1 0 0.059480 2.949170 -0.029588 19 1 0 1.245231 0.128359 2.085538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575125 0.8108472 0.6890088 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 341.0709944077 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: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\Y3 TS comp lab\Exercise 3\Diels-Alder\Endo\Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825778387E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.76D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.33D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98975 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74642 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56412 -0.54224 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42444 Alpha occ. eigenvalues -- -0.39985 -0.37824 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00815 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10418 0.14094 0.14312 0.15868 Alpha virt. eigenvalues -- 0.16930 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21435 0.21470 0.22320 Alpha virt. eigenvalues -- 0.22499 0.22677 0.23314 0.28455 0.29398 Alpha virt. eigenvalues -- 0.30002 0.30518 0.33595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058250 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243068 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808358 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142133 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079184 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209125 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826405 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857461 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838219 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529735 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101217 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856494 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846395 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848905 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808456 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645433 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621905 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852575 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826681 Mulliken charges: 1 1 C -0.058250 2 C -0.243068 3 C 0.191642 4 C -0.142133 5 C -0.079184 6 C -0.209125 7 H 0.173595 8 H 0.142539 9 H 0.161781 10 C -0.529735 11 C -0.101217 12 H 0.143506 13 H 0.153605 14 H 0.151095 15 S 1.191544 16 O -0.645433 17 O -0.621905 18 H 0.147425 19 H 0.173319 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084288 2 C -0.081287 3 C 0.191642 4 C -0.142133 5 C 0.064322 6 C -0.055520 10 C -0.182821 11 C 0.197303 15 S 1.191544 16 O -0.645433 17 O -0.621905 APT charges: 1 1 C 0.092342 2 C -0.377389 3 C 0.422012 4 C -0.389764 5 C 0.002502 6 C -0.389064 7 H 0.226134 8 H 0.172850 9 H 0.181022 10 C -0.820388 11 C 0.036042 12 H 0.161243 13 H 0.194636 14 H 0.133599 15 S 1.084153 16 O -0.519044 17 O -0.584922 18 H 0.187628 19 H 0.186397 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265192 2 C -0.196367 3 C 0.422012 4 C -0.389764 5 C 0.163746 6 C -0.194428 10 C -0.407856 11 C 0.357269 15 S 1.084153 16 O -0.519044 17 O -0.584922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4318 Y= 1.3993 Z= 2.4961 Tot= 2.8939 N-N= 3.410709944077D+02 E-N=-6.107220644244D+02 KE=-3.438872740288D+01 Exact polarizability: 132.277 0.512 127.137 18.876 -2.741 60.022 Approx polarizability: 99.501 5.266 124.255 19.008 1.589 50.939 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 --- -334.4964 -1.1818 -0.4778 -0.0122 0.8513 1.2068 Low frequencies --- 1.8901 63.4919 84.1737 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2482612 16.0725273 44.6998288 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 -- -334.4964 63.4918 84.1737 Red. masses -- 7.0736 7.4440 5.2904 Frc consts -- 0.4663 0.0177 0.0221 IR Inten -- 32.7684 1.6150 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 7 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 8 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 15 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 16 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 17 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 18 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 19 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 4 5 6 A A A Frequencies -- 115.2573 176.8535 224.0813 Red. masses -- 6.5546 8.9195 4.8698 Frc consts -- 0.0513 0.1644 0.1441 IR Inten -- 2.6438 1.3524 19.3055 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 8 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 15 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 16 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 17 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 18 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 19 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 7 8 9 A A A Frequencies -- 242.7574 295.1844 304.8140 Red. masses -- 3.9099 14.1777 9.0861 Frc consts -- 0.1358 0.7279 0.4974 IR Inten -- 0.1958 60.4835 70.7638 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 2 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 3 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 4 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 5 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 6 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 7 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 8 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 9 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 10 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 11 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 12 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 13 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 14 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 15 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 16 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 17 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 18 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 19 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 10 11 12 A A A Frequencies -- 348.8104 420.3237 434.7764 Red. masses -- 2.7529 2.6375 2.5786 Frc consts -- 0.1973 0.2745 0.2872 IR Inten -- 15.3578 2.7191 9.3390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.01 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 15 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 16 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 17 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.29 -0.05 0.35 0.32 0.10 0.21 0.21 -0.04 -0.08 19 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 13 14 15 A A A Frequencies -- 448.1012 490.1411 558.0368 Red. masses -- 2.8209 4.8944 6.7865 Frc consts -- 0.3337 0.6928 1.2451 IR Inten -- 6.1239 0.6740 1.6902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 15 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 17 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 19 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 16 17 18 A A A Frequencies -- 703.0414 711.1395 747.8700 Red. masses -- 1.1952 2.2524 1.1282 Frc consts -- 0.3481 0.6711 0.3718 IR Inten -- 23.6592 0.2069 5.8737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.04 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 8 1 -0.10 0.04 0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 9 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 10 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.17 0.08 0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 13 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 1 -0.46 0.23 0.45 0.09 -0.11 -0.08 -0.12 0.07 0.12 15 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 17 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 18 1 0.36 -0.21 -0.41 -0.18 0.17 0.29 0.15 -0.09 -0.18 19 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 20 21 A A A Frequencies -- 812.5993 821.9356 853.9549 Red. masses -- 1.2640 5.8107 2.9221 Frc consts -- 0.4917 2.3129 1.2555 IR Inten -- 41.4256 3.1878 32.9722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 8 1 0.27 -0.12 -0.43 -0.28 -0.15 -0.11 0.10 -0.05 0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 14 1 -0.16 0.05 0.15 -0.12 -0.29 -0.03 -0.12 0.15 0.03 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 17 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 18 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.13 0.02 19 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 22 23 24 A A A Frequencies -- 893.9908 898.2140 948.7157 Red. masses -- 2.9278 1.9509 1.5131 Frc consts -- 1.3787 0.9274 0.8024 IR Inten -- 60.6536 42.4242 4.0190 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.09 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 0.02 0.31 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 8 1 0.02 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 9 1 0.19 -0.19 -0.41 -0.35 0.06 0.46 -0.10 -0.03 0.11 10 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 11 6 0.05 0.07 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 -0.31 0.11 0.19 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.00 0.33 0.15 -0.08 -0.26 0.04 -0.12 -0.15 14 1 0.01 0.10 0.04 -0.10 0.00 0.10 0.22 0.48 -0.12 15 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 16 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 17 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 -0.08 0.16 0.16 -0.01 0.13 0.15 -0.32 -0.21 -0.22 19 1 -0.20 0.02 0.25 0.10 -0.07 0.03 0.34 -0.27 0.13 25 26 27 A A A Frequencies -- 959.0018 962.0352 985.2741 Red. masses -- 1.5532 1.5213 1.6856 Frc consts -- 0.8416 0.8295 0.9641 IR Inten -- 3.9266 2.9255 2.9960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 8 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 -0.06 0.16 0.21 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 11 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 19 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 28 29 30 A A A Frequencies -- 1037.4608 1054.8098 1106.1983 Red. masses -- 1.3557 1.2914 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2207 6.1880 5.2052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.01 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 14 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 17 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 19 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 31 32 33 A A A Frequencies -- 1167.2153 1185.6845 1194.5055 Red. masses -- 1.3589 13.4781 1.0618 Frc consts -- 1.0908 11.1639 0.8926 IR Inten -- 6.2802 185.5197 2.8474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 8 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.07 0.07 0.31 -0.04 0.14 0.62 -0.08 14 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 15 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 17 8 0.00 0.02 0.01 -0.10 -0.44 -0.35 0.00 0.01 0.01 18 1 -0.16 -0.09 -0.07 -0.17 0.01 0.11 -0.03 -0.01 -0.01 19 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 34 35 36 A A A Frequencies -- 1272.7803 1307.3397 1322.7275 Red. masses -- 1.3230 1.1621 1.1882 Frc consts -- 1.2627 1.1702 1.2248 IR Inten -- 1.4714 20.4065 25.6751 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.04 -0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 -0.03 -0.03 -0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 -0.04 0.02 -0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 -0.03 0.04 -0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 0.04 -0.02 0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 0.01 0.01 0.01 0.01 -0.05 0.02 7 1 -0.07 0.00 -0.02 0.52 0.24 0.34 0.14 0.08 0.10 8 1 0.05 -0.04 0.04 0.14 -0.15 0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 0.07 0.03 0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.19 -0.31 0.08 0.00 0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 -0.03 -0.19 0.03 0.07 0.20 -0.01 14 1 -0.01 -0.08 0.01 -0.03 -0.14 0.03 0.12 0.58 -0.16 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.05 0.03 -0.18 -0.08 -0.12 0.47 0.22 0.32 19 1 0.09 -0.11 0.05 0.30 -0.44 0.26 0.13 -0.20 0.10 37 38 39 A A A Frequencies -- 1359.2698 1382.5670 1446.7195 Red. masses -- 1.8931 1.9373 6.5323 Frc consts -- 2.0608 2.1818 8.0553 IR Inten -- 5.7078 11.0195 22.7433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.17 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.14 -0.11 -0.10 -0.24 -0.15 -0.15 0.23 0.12 0.10 8 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.43 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 19 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 40 41 42 A A A Frequencies -- 1575.0511 1650.0251 1661.7407 Red. masses -- 8.4094 9.6649 9.8382 Frc consts -- 12.2915 15.5035 16.0063 IR Inten -- 116.2731 76.3023 9.7951 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.18 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 8 1 0.08 -0.02 0.05 -0.01 -0.11 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.20 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 15 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 19 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 43 44 45 A A A Frequencies -- 1735.5228 2708.0631 2717.0596 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0518 4.7360 4.7624 IR Inten -- 37.2345 39.7739 50.7897 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.04 0.18 -0.03 0.00 0.01 0.00 0.01 -0.06 0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 13 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 19 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 46 47 48 A A A Frequencies -- 2744.2762 2747.3634 2756.1501 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.7980 53.2507 80.7146 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 49 50 51 A A A Frequencies -- 2761.8140 2765.5257 2775.8857 Red. masses -- 1.0582 1.0733 1.0533 Frc consts -- 4.7554 4.8362 4.7822 IR Inten -- 212.2324 203.2118 125.1530 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 8 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 9 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 11 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 13 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.61 0.36 0.02 -0.25 0.15 0.01 -0.15 0.09 19 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.825112225.747642619.32978 X 0.99948 0.01444 0.02898 Y -0.01347 0.99935 -0.03334 Z -0.02944 0.03293 0.99902 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03307 Rotational constants (GHZ): 1.65751 0.81085 0.68901 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.1 (Joules/Mol) 82.82986 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.35 121.11 165.83 254.45 322.40 (Kelvin) 349.27 424.70 438.56 501.86 604.75 625.55 644.72 705.20 802.89 1011.52 1023.17 1076.02 1169.15 1182.58 1228.65 1286.25 1292.33 1364.99 1379.79 1384.15 1417.59 1492.67 1517.63 1591.57 1679.36 1705.93 1718.62 1831.24 1880.97 1903.11 1955.68 1989.20 2081.50 2266.14 2374.02 2390.87 2497.03 3896.29 3909.24 3948.40 3952.84 3965.48 3973.63 3978.97 3993.88 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095970 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.772 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.178 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.719148D-44 -44.143182 -101.643432 Total V=0 0.372782D+17 16.571455 38.157186 Vib (Bot) 0.931420D-58 -58.030854 -133.620980 Vib (Bot) 1 0.325107D+01 0.512027 1.178985 Vib (Bot) 2 0.244503D+01 0.388284 0.894057 Vib (Bot) 3 0.177496D+01 0.249190 0.573781 Vib (Bot) 4 0.113691D+01 0.055727 0.128317 Vib (Bot) 5 0.881210D+00 -0.054921 -0.126459 Vib (Bot) 6 0.806704D+00 -0.093286 -0.214799 Vib (Bot) 7 0.646000D+00 -0.189768 -0.436956 Vib (Bot) 8 0.622210D+00 -0.206063 -0.474477 Vib (Bot) 9 0.529347D+00 -0.276259 -0.636111 Vib (Bot) 10 0.417645D+00 -0.379193 -0.873124 Vib (Bot) 11 0.399257D+00 -0.398747 -0.918149 Vib (Bot) 12 0.383287D+00 -0.416476 -0.958972 Vib (Bot) 13 0.338241D+00 -0.470774 -1.083998 Vib (Bot) 14 0.279049D+00 -0.554320 -1.276369 Vib (V=0) 0.482817D+03 2.683783 6.179638 Vib (V=0) 1 0.378930D+01 0.578559 1.332180 Vib (V=0) 2 0.299563D+01 0.476488 1.097154 Vib (V=0) 3 0.234404D+01 0.369966 0.851878 Vib (V=0) 4 0.174200D+01 0.241049 0.555036 Vib (V=0) 5 0.151318D+01 0.179890 0.414212 Vib (V=0) 6 0.144909D+01 0.161095 0.370936 Vib (V=0) 7 0.131689D+01 0.119551 0.275276 Vib (V=0) 8 0.129821D+01 0.113346 0.260990 Vib (V=0) 9 0.122815D+01 0.089253 0.205512 Vib (V=0) 10 0.115148D+01 0.061257 0.141049 Vib (V=0) 11 0.113985D+01 0.056847 0.130896 Vib (V=0) 12 0.113001D+01 0.053081 0.122224 Vib (V=0) 13 0.110366D+01 0.042836 0.098633 Vib (V=0) 14 0.107260D+01 0.030437 0.070084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901900D+06 5.955159 13.712259 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005404 0.000008782 -0.000006708 2 6 0.000009579 0.000001385 0.000004651 3 6 -0.000017410 0.000007204 -0.000025501 4 6 -0.000049975 -0.000037843 0.000007047 5 6 0.000012713 0.000004778 0.000014110 6 6 -0.000004392 -0.000013708 0.000000729 7 1 0.000001520 0.000003146 -0.000007219 8 1 0.000000009 0.000000198 0.000000179 9 1 -0.000000636 0.000000513 0.000001264 10 6 0.000027857 0.000014594 -0.000007991 11 6 0.000089001 0.000004696 -0.000032017 12 1 -0.000000142 -0.000000202 0.000000270 13 1 0.000000644 -0.000000214 -0.000000152 14 1 -0.000007292 -0.000001889 0.000011408 15 16 -0.000009924 -0.000055629 0.000024012 16 8 -0.000019877 0.000054703 0.000013226 17 8 -0.000000586 0.000001853 0.000003192 18 1 -0.000022038 0.000011478 0.000000694 19 1 -0.000003648 -0.000003844 -0.000001193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089001 RMS 0.000020567 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 0.000067631 RMS 0.000019054 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 --- -0.03935 0.00559 0.00704 0.00855 0.01075 Eigenvalues --- 0.01452 0.01750 0.01965 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02889 0.03060 0.03300 Eigenvalues --- 0.03447 0.06442 0.07432 0.08136 0.08681 Eigenvalues --- 0.09754 0.10322 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13957 0.14789 0.14970 0.16478 Eigenvalues --- 0.19694 0.24026 0.26148 0.26251 0.26428 Eigenvalues --- 0.26928 0.27281 0.27437 0.28033 0.28419 Eigenvalues --- 0.31175 0.40349 0.41842 0.44148 0.46897 Eigenvalues --- 0.49349 0.60786 0.64170 0.67696 0.70871 Eigenvalues --- 0.89970 Eigenvectors required to have negative eigenvalues: R16 D20 D25 D28 D18 1 -0.70863 0.30533 -0.29614 -0.25690 0.23911 R18 R19 A27 R7 D17 1 -0.17514 0.14881 -0.13251 0.12623 -0.11694 Angle between quadratic step and forces= 91.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048438 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55875 0.00001 0.00000 -0.00002 -0.00002 2.55873 R2 2.73751 -0.00001 0.00000 0.00002 0.00002 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76008 -0.00001 0.00000 0.00003 0.00003 2.76011 R5 2.05904 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75957 -0.00004 0.00000 0.00006 0.00006 2.75963 R7 2.59709 0.00001 0.00000 -0.00008 -0.00008 2.59701 R8 2.75832 -0.00001 0.00000 0.00003 0.00003 2.75835 R9 2.58603 0.00003 0.00000 -0.00005 -0.00005 2.58598 R10 2.55791 0.00001 0.00000 -0.00002 -0.00002 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R14 2.04796 -0.00001 0.00000 -0.00002 -0.00002 2.04794 R15 2.04950 0.00000 0.00000 -0.00002 -0.00002 2.04948 R16 3.97252 -0.00003 0.00000 0.00160 0.00160 3.97412 R17 2.04708 0.00001 0.00000 0.00002 0.00002 2.04710 R18 4.08161 -0.00001 0.00000 -0.00008 -0.00008 4.08153 R19 2.74361 0.00005 0.00000 -0.00006 -0.00006 2.74355 R20 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 -0.00001 -0.00001 2.05359 A4 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12233 A5 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05204 0.00001 0.00000 0.00001 0.00001 2.05205 A8 2.10224 0.00002 0.00000 0.00000 0.00000 2.10224 A9 2.12207 -0.00003 0.00000 0.00001 0.00001 2.12208 A10 2.06090 0.00001 0.00000 -0.00003 -0.00003 2.06087 A11 2.11239 -0.00004 0.00000 0.00005 0.00005 2.11244 A12 2.10319 0.00003 0.00000 -0.00001 -0.00001 2.10318 A13 2.12375 -0.00001 0.00000 0.00002 0.00002 2.12377 A14 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09826 0.00000 0.00000 0.00001 0.00001 2.09827 A17 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11783 0.00000 0.00000 0.00003 0.00003 2.11786 A20 2.14316 0.00000 0.00000 0.00003 0.00003 2.14319 A21 1.96295 0.00000 0.00000 0.00006 0.00006 1.96300 A22 2.16413 0.00000 0.00000 0.00003 0.00003 2.16416 A23 1.70426 -0.00007 0.00000 0.00002 0.00002 1.70428 A24 2.13305 -0.00001 0.00000 -0.00012 -0.00012 2.13293 A25 1.97850 0.00000 0.00000 0.00009 0.00009 1.97860 A26 1.74740 0.00007 0.00000 0.00078 0.00078 1.74819 A27 2.27707 0.00000 0.00000 0.00008 0.00008 2.27715 A28 2.11832 -0.00005 0.00000 -0.00015 -0.00015 2.11817 A29 1.98697 -0.00004 0.00000 0.00000 0.00000 1.98698 D1 0.01475 0.00000 0.00000 -0.00003 -0.00003 0.01472 D2 -3.12833 0.00001 0.00000 -0.00007 -0.00007 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00784 0.00000 0.00000 -0.00004 -0.00004 0.00780 D5 -0.00167 0.00000 0.00000 0.00012 0.00012 -0.00155 D6 3.13254 0.00000 0.00000 0.00013 0.00013 3.13267 D7 -3.13803 0.00000 0.00000 0.00009 0.00009 -3.13795 D8 -0.00383 0.00000 0.00000 0.00009 0.00009 -0.00373 D9 -0.00283 0.00000 0.00000 -0.00023 -0.00023 -0.00306 D10 -3.02099 0.00001 0.00000 -0.00046 -0.00046 -3.02145 D11 3.14019 0.00000 0.00000 -0.00019 -0.00019 3.14000 D12 0.12203 0.00001 0.00000 -0.00042 -0.00042 0.12161 D13 -0.02082 -0.00001 0.00000 0.00040 0.00040 -0.02042 D14 -3.03882 0.00000 0.00000 0.00037 0.00037 -3.03845 D15 2.99585 -0.00002 0.00000 0.00064 0.00064 2.99649 D16 -0.02214 -0.00001 0.00000 0.00060 0.00060 -0.02154 D17 -0.04723 0.00000 0.00000 0.00008 0.00008 -0.04716 D18 -2.79830 0.00000 0.00000 -0.00032 -0.00032 -2.79862 D19 -3.06036 0.00001 0.00000 -0.00016 -0.00016 -3.06052 D20 0.47176 0.00001 0.00000 -0.00056 -0.00056 0.47120 D21 0.03446 0.00001 0.00000 -0.00033 -0.00033 0.03413 D22 -3.11789 0.00001 0.00000 -0.00028 -0.00028 -3.11818 D23 3.05314 -0.00001 0.00000 -0.00030 -0.00030 3.05284 D24 -0.09922 -0.00001 0.00000 -0.00025 -0.00025 -0.09946 D25 -0.37630 -0.00002 0.00000 0.00040 0.00040 -0.37590 D26 1.03612 -0.00005 0.00000 -0.00050 -0.00050 1.03562 D27 2.90545 -0.00002 0.00000 0.00043 0.00043 2.90588 D28 2.89187 -0.00001 0.00000 0.00036 0.00036 2.89224 D29 -1.97890 -0.00004 0.00000 -0.00053 -0.00053 -1.97943 D30 -0.10956 -0.00001 0.00000 0.00040 0.00040 -0.10917 D31 -0.02343 0.00000 0.00000 0.00007 0.00007 -0.02336 D32 3.12586 0.00000 0.00000 0.00006 0.00006 3.12592 D33 3.12940 0.00000 0.00000 0.00002 0.00002 3.12942 D34 -0.00450 0.00000 0.00000 0.00001 0.00001 -0.00449 D35 -0.69750 0.00000 0.00000 0.00022 0.00022 -0.69728 D36 -2.87521 0.00000 0.00000 0.00012 0.00012 -2.87509 D37 1.78160 0.00000 0.00000 -0.00005 -0.00005 1.78155 D38 2.34464 0.00000 0.00000 -0.00012 -0.00012 2.34451 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001405 0.001800 YES RMS Displacement 0.000484 0.001200 YES Predicted change in Energy= 6.310968D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0827 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0837 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1022 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 2.1599 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4519 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5217 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6626 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3603 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0393 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5731 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5855 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0808 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.031 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5039 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.682 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9648 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3502 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2214 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8907 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.3425 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.7938 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4686 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.9955 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6471 -DE/DX = -0.0001 ! ! A24 A(4,11,18) 122.2146 -DE/DX = 0.0 ! ! A25 A(14,11,18) 113.3599 -DE/DX = 0.0 ! ! A26 A(16,11,18) 100.1189 -DE/DX = 0.0001 ! ! A27 A(16,15,17) 130.4667 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3711 -DE/DX = -0.0001 ! ! A29 A(14,16,15) 113.8452 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8451 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2399 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.466 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.449 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0954 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4813 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.796 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2193 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1619 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.0897 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9196 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9918 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1928 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.1113 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6498 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2687 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -2.7062 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -160.331 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -175.3456 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 27.0297 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9747 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6421 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.932 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6847 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -21.5604 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 59.3652 -DE/DX = -0.0001 ! ! D27 D(3,4,11,18) 166.47 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.6921 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -113.3824 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -6.2775 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3423 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.0983 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3014 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.258 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -39.9638 -DE/DX = 0.0 ! ! D36 D(18,11,16,15) -164.7375 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) 102.0779 -DE/DX = 0.0 ! ! 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STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 13:22:26 2017.