Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4304. 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 14-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State St ructures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_ts_pm6.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 -1.02792 1.11675 0. C 0.11538 0.71087 0.59793 C 1.08812 1.66817 1.12749 C 0.78294 3.09321 0.97679 C -0.4572 3.46102 0.2965 C -1.32349 2.52767 -0.15929 H -1.75904 0.40257 -0.37899 H 0.34624 -0.34625 0.72377 H -0.65815 4.5267 0.18054 H -2.25409 2.79884 -0.65286 O 3.16125 3.46344 -0.07661 S 3.66645 2.1104 -0.1441 O 4.92516 1.58237 0.26417 C 1.69134 4.04987 1.32604 H 1.57403 5.08971 1.0455 H 2.52748 3.88083 1.99412 C 2.28833 1.23725 1.61613 H 2.91787 1.83505 2.26552 H 2.55254 0.18853 1.6538 Add virtual bond connecting atoms C14 and O11 Dist= 4.00D+00. Add virtual bond connecting atoms H16 and O11 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3526 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4503 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4639 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4651 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3656 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4615 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3647 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3525 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4459 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.1147 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.2054 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4247 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0834 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0835 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0841 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0822 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8475 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.6039 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.5486 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6919 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4279 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.8711 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4145 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4691 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.7879 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9956 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.1216 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4992 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7805 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.8551 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3621 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.251 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.8211 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.9279 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 122.232 calculate D2E/DX2 analytically ! ! A20 A(12,11,16) 108.7448 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 129.9518 calculate D2E/DX2 analytically ! ! A22 A(4,14,11) 95.6551 calculate D2E/DX2 analytically ! ! A23 A(4,14,15) 122.3091 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 124.201 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 99.7688 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.1387 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 123.4129 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 122.1966 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.823 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.041 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9134 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.9664 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.094 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.3134 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6257 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.6938 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3672 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.4732 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -174.0088 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.3946 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.0699 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7578 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -173.682 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 172.6869 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.2374 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -161.9025 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -1.5711 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 24.8499 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -174.8187 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.497 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -179.0557 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 174.4671 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -6.0856 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 62.2077 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 167.5364 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -19.7396 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -110.5403 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -5.2115 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 167.5124 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.9816 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.0819 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.5959 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.3406 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) -106.5135 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) -77.9632 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,4) -54.575 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -178.7728 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 -1.027919 1.116751 0.000000 2 6 0 0.115381 0.710868 0.597933 3 6 0 1.088115 1.668171 1.127491 4 6 0 0.782937 3.093210 0.976788 5 6 0 -0.457204 3.461024 0.296501 6 6 0 -1.323489 2.527673 -0.159289 7 1 0 -1.759043 0.402569 -0.378994 8 1 0 0.346242 -0.346246 0.723771 9 1 0 -0.658153 4.526702 0.180543 10 1 0 -2.254093 2.798836 -0.652859 11 8 0 3.161248 3.463437 -0.076606 12 16 0 3.666447 2.110399 -0.144101 13 8 0 4.925159 1.582374 0.264167 14 6 0 1.691342 4.049871 1.326038 15 1 0 1.574034 5.089714 1.045495 16 1 0 2.527475 3.880829 1.994115 17 6 0 2.288334 1.237254 1.616133 18 1 0 2.917867 1.835047 2.265524 19 1 0 2.552544 0.188525 1.653802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352553 0.000000 3 C 2.460264 1.463924 0.000000 4 C 2.853017 2.502941 1.465122 0.000000 5 C 2.430894 2.825256 2.508561 1.461515 0.000000 6 C 1.450323 2.438137 2.865376 2.459173 1.352530 7 H 1.090062 2.136095 3.460860 3.941999 3.391935 8 H 2.133664 1.089322 2.184317 3.476288 3.914510 9 H 3.434689 3.915758 3.481000 2.183036 1.090640 10 H 2.181545 3.396836 3.952013 3.459184 2.137425 11 O 4.802283 4.160402 2.995114 2.627369 3.637638 12 S 4.800539 3.888364 2.908661 3.246065 4.361515 13 O 5.977100 4.899478 3.933903 4.466370 5.700895 14 C 4.213781 3.763340 2.464914 1.364689 2.454167 15 H 4.862885 4.637054 3.456848 2.148624 2.709161 16 H 4.925185 4.220921 2.778246 2.167651 3.459254 17 C 3.691062 2.456733 1.365645 2.473773 3.771546 18 H 4.606276 3.449430 2.161240 2.793160 4.232252 19 H 4.051713 2.706929 2.147302 3.468004 4.648666 6 7 8 9 10 6 C 0.000000 7 H 2.180377 0.000000 8 H 3.439071 2.491794 0.000000 9 H 2.134075 4.305057 5.004950 0.000000 10 H 1.087734 2.462148 4.306785 2.495417 0.000000 11 O 4.582069 5.802552 4.804014 3.972969 5.486318 12 S 5.007376 5.692785 4.220435 4.964482 5.982104 13 O 6.333917 6.817929 4.989719 6.312641 7.339099 14 C 3.689511 5.302368 4.636579 2.657001 4.587764 15 H 4.051074 5.925192 5.582172 2.459224 4.773582 16 H 4.614987 6.008675 4.923384 3.722153 5.571407 17 C 4.226413 4.588953 2.659982 4.643616 5.312298 18 H 4.934425 5.560482 3.707870 4.937618 6.016230 19 H 4.876735 4.771568 2.453305 5.594537 5.936175 11 12 13 14 15 11 O 0.000000 12 S 1.445854 0.000000 13 O 2.601136 1.424728 0.000000 14 C 2.114696 3.134310 4.204008 0.000000 15 H 2.534391 3.830098 4.913445 1.083392 0.000000 16 H 2.205396 3.000608 3.744930 1.083522 1.808406 17 C 2.929716 2.400000 2.983248 2.889874 3.959457 18 H 2.862946 2.538205 2.845785 2.700452 3.726555 19 H 3.753649 2.857767 3.082726 3.969772 5.034796 16 17 18 19 16 H 0.000000 17 C 2.681147 0.000000 18 H 2.100308 1.084148 0.000000 19 H 3.708039 1.082155 1.794073 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 -2.704581 -1.152542 -0.462680 2 6 0 -1.561281 -1.558425 0.135253 3 6 0 -0.588547 -0.601122 0.664811 4 6 0 -0.893725 0.823917 0.514108 5 6 0 -2.133866 1.191731 -0.166179 6 6 0 -3.000151 0.258380 -0.621969 7 1 0 -3.435705 -1.866724 -0.841674 8 1 0 -1.330420 -2.615539 0.261091 9 1 0 -2.334815 2.257409 -0.282137 10 1 0 -3.930755 0.529543 -1.115539 11 8 0 1.484586 1.194144 -0.539286 12 16 0 1.989785 -0.158894 -0.606781 13 8 0 3.248497 -0.686919 -0.198513 14 6 0 0.014680 1.780578 0.863358 15 1 0 -0.102628 2.820421 0.582815 16 1 0 0.850813 1.611536 1.531435 17 6 0 0.611672 -1.032039 1.153453 18 1 0 1.241205 -0.434246 1.802844 19 1 0 0.875882 -2.080768 1.191122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9753028 0.6888610 0.5913497 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7933836812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396509960717E-02 A.U. after 22 cycles NFock= 21 Conv=0.69D-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=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=8.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.82D-04 Max=4.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.13D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.97D-06 Max=9.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.99D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.55D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.18D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.61D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.70D-09 Max=3.88D-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 -- -1.17202 -1.10103 -1.08528 -1.01813 -0.99224 Alpha occ. eigenvalues -- -0.90546 -0.84704 -0.77440 -0.74591 -0.71700 Alpha occ. eigenvalues -- -0.63611 -0.61298 -0.59382 -0.55988 -0.54444 Alpha occ. eigenvalues -- -0.54099 -0.53105 -0.52011 -0.51167 -0.49632 Alpha occ. eigenvalues -- -0.48248 -0.45657 -0.44329 -0.43491 -0.42902 Alpha occ. eigenvalues -- -0.40164 -0.38209 -0.34442 -0.31412 Alpha virt. eigenvalues -- -0.03734 -0.01313 0.02247 0.03161 0.04010 Alpha virt. eigenvalues -- 0.08959 0.10224 0.13868 0.14047 0.15545 Alpha virt. eigenvalues -- 0.16567 0.18134 0.18772 0.19142 0.20439 Alpha virt. eigenvalues -- 0.20745 0.21112 0.21327 0.21375 0.22080 Alpha virt. eigenvalues -- 0.22158 0.22312 0.23453 0.28303 0.29237 Alpha virt. eigenvalues -- 0.29781 0.30387 0.33471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061443 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.253321 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.807615 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.123919 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.077555 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.215425 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858409 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840218 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855922 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846179 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.631599 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.809810 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.623785 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.116967 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851587 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.850623 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.527418 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823746 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824461 Mulliken charges: 1 1 C -0.061443 2 C -0.253321 3 C 0.192385 4 C -0.123919 5 C -0.077555 6 C -0.215425 7 H 0.141591 8 H 0.159782 9 H 0.144078 10 H 0.153821 11 O -0.631599 12 S 1.190190 13 O -0.623785 14 C -0.116967 15 H 0.148413 16 H 0.149377 17 C -0.527418 18 H 0.176254 19 H 0.175539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080148 2 C -0.093539 3 C 0.192385 4 C -0.123919 5 C 0.066523 6 C -0.061603 11 O -0.631599 12 S 1.190190 13 O -0.623785 14 C 0.180823 17 C -0.175625 APT charges: 1 1 C -0.061443 2 C -0.253321 3 C 0.192385 4 C -0.123919 5 C -0.077555 6 C -0.215425 7 H 0.141591 8 H 0.159782 9 H 0.144078 10 H 0.153821 11 O -0.631599 12 S 1.190190 13 O -0.623785 14 C -0.116967 15 H 0.148413 16 H 0.149377 17 C -0.527418 18 H 0.176254 19 H 0.175539 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.080148 2 C -0.093539 3 C 0.192385 4 C -0.123919 5 C 0.066523 6 C -0.061603 11 O -0.631599 12 S 1.190190 13 O -0.623785 14 C 0.180823 17 C -0.175625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6228 Y= 0.5472 Z= -0.4661 Tot= 2.7195 N-N= 3.367933836812D+02 E-N=-6.021010934042D+02 KE=-3.430471935803D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.493 -15.056 106.264 21.655 -1.727 37.303 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 0.000005474 -0.000021285 0.000004941 2 6 0.000004313 0.000014410 0.000000129 3 6 0.000039607 -0.000033992 0.000027665 4 6 -0.000003272 0.000033395 -0.000008006 5 6 0.000006763 -0.000023111 0.000004673 6 6 -0.000002967 0.000023194 -0.000005501 7 1 0.000000926 0.000004830 -0.000006498 8 1 0.000001064 -0.000000530 0.000007162 9 1 -0.000001102 0.000005816 0.000006754 10 1 -0.000001106 -0.000005567 0.000001792 11 8 0.002620149 -0.001023360 -0.002502873 12 16 0.001005411 0.000616231 -0.001287537 13 8 -0.000000007 0.000003435 0.000005121 14 6 -0.002634818 0.001024329 0.002487232 15 1 0.000007465 0.000000321 0.000003862 16 1 0.000005686 0.000003518 0.000004422 17 6 -0.001065905 -0.000625716 0.001240633 18 1 0.000006179 -0.000004638 0.000008365 19 1 0.000006141 0.000008720 0.000007665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634818 RMS 0.000777729 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 0.004668000 RMS 0.001011392 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 --- -0.02539 0.00432 0.00606 0.00841 0.01060 Eigenvalues --- 0.01407 0.01760 0.01880 0.02219 0.02269 Eigenvalues --- 0.02338 0.02629 0.02812 0.03046 0.03155 Eigenvalues --- 0.03385 0.05919 0.07333 0.08011 0.08730 Eigenvalues --- 0.09338 0.10350 0.10701 0.10941 0.11149 Eigenvalues --- 0.11201 0.13290 0.14755 0.14905 0.16334 Eigenvalues --- 0.18003 0.21303 0.25427 0.26231 0.26411 Eigenvalues --- 0.26590 0.27266 0.27446 0.27677 0.28033 Eigenvalues --- 0.32046 0.39876 0.40531 0.43823 0.44714 Eigenvalues --- 0.49339 0.61207 0.64566 0.68597 0.71113 Eigenvalues --- 0.85110 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D17 D30 1 -0.70178 0.32775 -0.30104 0.26113 -0.24575 R15 A21 D37 R13 A20 1 -0.16988 -0.13305 -0.12987 0.12292 -0.09269 RFO step: Lambda0=7.780901093D-04 Lambda=-2.16262571D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03187337 RMS(Int)= 0.00073293 Iteration 2 RMS(Cart)= 0.00098564 RMS(Int)= 0.00015124 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00015124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55595 -0.00012 0.00000 0.00349 0.00349 2.55944 R2 2.74071 -0.00019 0.00000 -0.00481 -0.00482 2.73589 R3 2.05992 0.00000 0.00000 0.00022 0.00022 2.06014 R4 2.76641 0.00006 0.00000 -0.00576 -0.00576 2.76066 R5 2.05852 0.00000 0.00000 -0.00018 -0.00018 2.05834 R6 2.76868 0.00075 0.00000 -0.01239 -0.01238 2.75630 R7 2.58069 -0.00028 0.00000 0.01277 0.01277 2.59347 R8 2.76186 0.00010 0.00000 -0.00590 -0.00590 2.75597 R9 2.57889 0.00078 0.00000 0.01245 0.01245 2.59134 R10 2.55591 -0.00008 0.00000 0.00340 0.00340 2.55931 R11 2.06101 0.00001 0.00000 -0.00001 -0.00001 2.06100 R12 2.05552 0.00000 0.00000 -0.00017 -0.00017 2.05534 R13 2.73227 -0.00017 0.00000 0.01707 0.01707 2.74933 R14 3.99620 0.00438 0.00000 -0.09498 -0.09495 3.90125 R15 4.16759 0.00071 0.00000 0.00087 0.00076 4.16835 R16 2.69235 0.00000 0.00000 0.00678 0.00678 2.69912 R17 2.04731 0.00000 0.00000 0.00095 0.00095 2.04826 R18 2.04756 0.00005 0.00000 0.00071 0.00087 2.04843 R19 2.04874 0.00001 0.00000 0.00194 0.00194 2.05068 R20 2.04498 -0.00001 0.00000 0.00084 0.00084 2.04582 A1 2.10919 -0.00004 0.00000 -0.00039 -0.00040 2.10879 A2 2.12239 0.00002 0.00000 -0.00146 -0.00146 2.12093 A3 2.05161 0.00001 0.00000 0.00185 0.00185 2.05346 A4 2.12392 0.00023 0.00000 -0.00160 -0.00160 2.12233 A5 2.11932 -0.00012 0.00000 -0.00092 -0.00092 2.11839 A6 2.03979 -0.00011 0.00000 0.00250 0.00250 2.04229 A7 2.04927 -0.00011 0.00000 0.00179 0.00178 2.05105 A8 2.10258 -0.00081 0.00000 0.00056 0.00053 2.10311 A9 2.12560 0.00098 0.00000 -0.00355 -0.00358 2.12202 A10 2.05941 -0.00038 0.00000 0.00333 0.00332 2.06274 A11 2.11397 0.00211 0.00000 -0.00450 -0.00454 2.10944 A12 2.10311 -0.00167 0.00000 -0.00036 -0.00040 2.10270 A13 2.12547 0.00032 0.00000 -0.00181 -0.00180 2.12367 A14 2.03951 -0.00016 0.00000 0.00282 0.00281 2.04232 A15 2.11817 -0.00016 0.00000 -0.00102 -0.00103 2.11714 A16 2.09878 -0.00001 0.00000 -0.00141 -0.00142 2.09736 A17 2.05637 0.00000 0.00000 0.00232 0.00233 2.05869 A18 2.12804 0.00001 0.00000 -0.00091 -0.00091 2.12713 A19 2.13335 0.00288 0.00000 -0.00485 -0.00514 2.12821 A20 1.89795 0.00213 0.00000 -0.02963 -0.02924 1.86871 A21 2.26809 -0.00001 0.00000 -0.02447 -0.02447 2.24362 A22 1.66950 0.00467 0.00000 0.00351 0.00345 1.67294 A23 2.13470 -0.00050 0.00000 -0.00422 -0.00436 2.13034 A24 2.16772 -0.00020 0.00000 -0.00306 -0.00327 2.16444 A25 1.74129 -0.00299 0.00000 -0.01608 -0.01609 1.72521 A26 1.97464 0.00064 0.00000 0.00372 0.00354 1.97819 A27 2.15396 0.00000 0.00000 -0.00758 -0.00820 2.14576 A28 2.13273 0.00001 0.00000 -0.00687 -0.00750 2.12523 A29 1.95168 -0.00001 0.00000 -0.00390 -0.00458 1.94710 D1 0.01817 -0.00019 0.00000 0.00252 0.00253 0.02070 D2 3.14008 -0.00037 0.00000 0.00134 0.00134 3.14142 D3 -3.12355 0.00004 0.00000 0.00171 0.00171 -3.12184 D4 -0.00164 -0.00014 0.00000 0.00052 0.00052 -0.00112 D5 -0.00547 0.00015 0.00000 0.00089 0.00089 -0.00458 D6 3.13506 0.00019 0.00000 -0.00015 -0.00015 3.13491 D7 3.13625 -0.00006 0.00000 0.00168 0.00168 3.13793 D8 -0.00641 -0.00003 0.00000 0.00064 0.00064 -0.00577 D9 -0.00826 -0.00012 0.00000 -0.00271 -0.00272 -0.01098 D10 -3.03703 -0.00075 0.00000 0.00933 0.00934 -3.02768 D11 -3.13103 0.00006 0.00000 -0.00154 -0.00155 -3.13257 D12 0.12339 -0.00058 0.00000 0.01050 0.01052 0.13391 D13 -0.01323 0.00045 0.00000 -0.00035 -0.00036 -0.01358 D14 -3.03132 0.00009 0.00000 0.01367 0.01366 -3.01766 D15 3.01395 0.00097 0.00000 -0.01228 -0.01227 3.00168 D16 -0.00414 0.00061 0.00000 0.00174 0.00175 -0.00239 D17 -2.82573 0.00030 0.00000 0.06239 0.06229 -2.76344 D18 -0.02742 0.00029 0.00000 -0.00660 -0.00648 -0.03391 D19 0.43371 -0.00029 0.00000 0.07460 0.07449 0.50820 D20 -3.05116 -0.00029 0.00000 0.00562 0.00571 -3.04545 D21 0.02613 -0.00050 0.00000 0.00370 0.00372 0.02984 D22 -3.12511 -0.00033 0.00000 0.00190 0.00191 -3.12320 D23 3.04503 0.00014 0.00000 -0.01053 -0.01055 3.03447 D24 -0.10621 0.00031 0.00000 -0.01234 -0.01236 -0.11857 D25 1.08573 0.00203 0.00000 -0.00737 -0.00731 1.07842 D26 2.92406 0.00145 0.00000 -0.02567 -0.02566 2.89840 D27 -0.34452 0.00085 0.00000 -0.06206 -0.06209 -0.40661 D28 -1.92929 0.00156 0.00000 0.00675 0.00678 -1.92252 D29 -0.09096 0.00098 0.00000 -0.01155 -0.01157 -0.10253 D30 2.92364 0.00038 0.00000 -0.04795 -0.04800 2.87564 D31 -0.01713 0.00020 0.00000 -0.00399 -0.00399 -0.02112 D32 3.12557 0.00016 0.00000 -0.00291 -0.00291 3.12266 D33 3.13454 0.00002 0.00000 -0.00212 -0.00213 3.13241 D34 -0.00595 -0.00002 0.00000 -0.00104 -0.00105 -0.00699 D35 -1.85901 0.00006 0.00000 0.05368 0.05407 -1.80494 D36 -1.36071 -0.00005 0.00000 0.04059 0.04021 -1.32051 D37 -0.95251 -0.00043 0.00000 -0.05355 -0.05362 -1.00613 D38 -3.12017 -0.00049 0.00000 -0.04631 -0.04628 3.11674 Item Value Threshold Converged? Maximum Force 0.004668 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.162912 0.001800 NO RMS Displacement 0.032051 0.001200 NO Predicted change in Energy= 2.914809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.038072 1.120607 0.007164 2 6 0 0.112363 0.711531 0.593293 3 6 0 1.087542 1.666298 1.114454 4 6 0 0.785109 3.085728 0.968903 5 6 0 -0.455882 3.460663 0.300860 6 6 0 -1.331776 2.529863 -0.147050 7 1 0 -1.773276 0.406831 -0.364980 8 1 0 0.342331 -0.346274 0.714057 9 1 0 -0.654473 4.526970 0.186699 10 1 0 -2.266278 2.806021 -0.630171 11 8 0 3.123889 3.453207 -0.086923 12 16 0 3.665698 2.103166 -0.109779 13 8 0 4.938578 1.646968 0.350376 14 6 0 1.712278 4.040096 1.300477 15 1 0 1.604220 5.075997 1.000381 16 1 0 2.528885 3.876923 1.994415 17 6 0 2.303311 1.234755 1.582608 18 1 0 2.909367 1.813452 2.272107 19 1 0 2.563414 0.184209 1.609561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354398 0.000000 3 C 2.458069 1.460878 0.000000 4 C 2.847918 2.496094 1.458572 0.000000 5 C 2.429211 2.822437 2.502766 1.458395 0.000000 6 C 1.447773 2.437207 2.861858 2.456733 1.354327 7 H 1.090180 2.136999 3.458216 3.937140 3.391867 8 H 2.134702 1.089229 2.183141 3.469819 3.911604 9 H 3.432592 3.912919 3.475455 2.182067 1.090633 10 H 2.180666 3.397306 3.948518 3.456333 2.138436 11 O 4.771980 4.129015 2.963623 2.592238 3.600720 12 S 4.806720 3.880354 2.887298 3.229052 4.358766 13 O 6.009592 4.922032 3.926152 4.438909 5.691409 14 C 4.214321 3.760211 2.461670 1.371278 2.456806 15 H 4.859352 4.630327 3.450510 2.152464 2.709733 16 H 4.926421 4.221662 2.781845 2.172192 3.456911 17 C 3.695929 2.460235 1.372404 2.471371 3.769707 18 H 4.603507 3.443236 2.163530 2.798124 4.233677 19 H 4.051570 2.705276 2.149399 3.462892 4.643705 6 7 8 9 10 6 C 0.000000 7 H 2.179376 0.000000 8 H 3.437485 2.491441 0.000000 9 H 2.135079 4.304836 5.002023 0.000000 10 H 1.087641 2.463634 4.306827 2.495367 0.000000 11 O 4.550728 5.774075 4.776473 3.937493 5.455993 12 S 5.015795 5.703080 4.209897 4.962520 5.996095 13 O 6.351714 6.862846 5.023024 6.293125 7.363072 14 C 3.693562 5.303155 4.632590 2.660650 4.591214 15 H 4.052094 5.922230 5.574529 2.462763 4.774122 16 H 4.615749 6.009731 4.925011 3.718086 5.570356 17 C 4.228815 4.593159 2.664484 4.640660 5.314735 18 H 4.934861 5.555174 3.698867 4.940958 6.016287 19 H 4.874451 4.770246 2.452866 5.589177 5.934325 11 12 13 14 15 11 O 0.000000 12 S 1.454885 0.000000 13 O 2.597466 1.428315 0.000000 14 C 2.064452 3.091338 4.127804 0.000000 15 H 2.474888 3.784161 4.826872 1.083893 0.000000 16 H 2.205796 2.977615 3.671809 1.083984 1.811322 17 C 2.895205 2.339746 2.938188 2.880774 3.947513 18 H 2.880944 2.515820 2.799726 2.708326 3.736964 19 H 3.725391 2.802420 3.060493 3.960786 5.022026 16 17 18 19 16 H 0.000000 17 C 2.683565 0.000000 18 H 2.116552 1.085175 0.000000 19 H 3.712875 1.082601 1.792507 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 -2.723295 -1.133534 -0.450235 2 6 0 -1.568986 -1.554414 0.119698 3 6 0 -0.584419 -0.610033 0.642130 4 6 0 -0.881874 0.812301 0.515958 5 6 0 -2.127696 1.200387 -0.135374 6 6 0 -3.012153 0.278688 -0.585272 7 1 0 -3.465345 -1.839721 -0.823269 8 1 0 -1.342607 -2.614546 0.225972 9 1 0 -2.322597 2.268805 -0.235259 10 1 0 -3.950124 0.564520 -1.055883 11 8 0 1.448003 1.181697 -0.558713 12 16 0 1.983472 -0.170356 -0.602504 13 8 0 3.258763 -0.637434 -0.160289 14 6 0 0.052814 1.758687 0.849297 15 1 0 -0.053532 2.798455 0.562249 16 1 0 0.875486 1.583909 1.533172 17 6 0 0.633955 -1.052301 1.093193 18 1 0 1.249388 -0.484288 1.783271 19 1 0 0.889574 -2.104220 1.105452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0218426 0.6912402 0.5922008 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4758346016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004034 -0.002117 0.000862 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.374274682088E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237550 0.000275957 -0.000113605 2 6 0.000297877 0.000097573 0.000264136 3 6 -0.001061585 0.000535905 -0.000522995 4 6 -0.000792655 -0.000985361 -0.000310954 5 6 0.000299308 0.000067638 0.000243416 6 6 -0.000088667 -0.000368295 -0.000035782 7 1 0.000005821 0.000002742 -0.000008061 8 1 0.000004442 -0.000000810 -0.000009171 9 1 0.000000758 -0.000001884 -0.000003293 10 1 0.000001995 -0.000000299 -0.000006742 11 8 -0.000748988 0.001122979 0.000631533 12 16 -0.000169479 -0.000985667 0.000041944 13 8 0.000082693 -0.000064883 0.000118637 14 6 0.001313232 0.000351157 -0.000541455 15 1 -0.000053808 0.000068492 0.000032171 16 1 -0.000073070 -0.000012477 0.000145481 17 6 0.001323402 -0.000011325 -0.000206000 18 1 -0.000080541 -0.000015054 0.000208134 19 1 -0.000023184 -0.000076387 0.000072606 ------------------------------------------------------------------- Cartesian Forces: Max 0.001323402 RMS 0.000444767 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 0.001294542 RMS 0.000349793 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 --- -0.03640 0.00521 0.00665 0.00841 0.01061 Eigenvalues --- 0.01420 0.01760 0.01890 0.02219 0.02269 Eigenvalues --- 0.02344 0.02649 0.02812 0.03046 0.03166 Eigenvalues --- 0.03390 0.05918 0.07334 0.08021 0.08726 Eigenvalues --- 0.09338 0.10349 0.10701 0.10941 0.11149 Eigenvalues --- 0.11201 0.13294 0.14755 0.14905 0.16331 Eigenvalues --- 0.17995 0.21304 0.25423 0.26231 0.26411 Eigenvalues --- 0.26590 0.27263 0.27446 0.27675 0.28033 Eigenvalues --- 0.31955 0.39876 0.40527 0.43792 0.44714 Eigenvalues --- 0.49340 0.61185 0.64566 0.68593 0.71109 Eigenvalues --- 0.85106 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D17 D30 1 -0.69357 0.32691 -0.29750 0.26443 -0.24609 R15 A21 R13 D37 R7 1 -0.15626 -0.14202 0.13784 -0.12092 0.10448 RFO step: Lambda0=6.954631511D-05 Lambda=-3.40402264D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00926113 RMS(Int)= 0.00007213 Iteration 2 RMS(Cart)= 0.00010803 RMS(Int)= 0.00001001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55944 0.00025 0.00000 -0.00037 -0.00037 2.55907 R2 2.73589 -0.00018 0.00000 0.00056 0.00056 2.73646 R3 2.06014 0.00000 0.00000 -0.00004 -0.00004 2.06010 R4 2.76066 -0.00025 0.00000 0.00060 0.00060 2.76126 R5 2.05834 0.00000 0.00000 0.00006 0.00006 2.05840 R6 2.75630 -0.00059 0.00000 0.00190 0.00191 2.75821 R7 2.59347 0.00114 0.00000 -0.00146 -0.00146 2.59201 R8 2.75597 -0.00027 0.00000 0.00073 0.00073 2.75670 R9 2.59134 0.00067 0.00000 -0.00174 -0.00174 2.58960 R10 2.55931 0.00022 0.00000 -0.00038 -0.00038 2.55893 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05534 0.00000 0.00000 0.00006 0.00006 2.05540 R13 2.74933 0.00094 0.00000 -0.00228 -0.00228 2.74706 R14 3.90125 -0.00107 0.00000 0.02907 0.02908 3.93033 R15 4.16835 -0.00001 0.00000 0.00353 0.00352 4.17187 R16 2.69912 0.00013 0.00000 -0.00103 -0.00103 2.69809 R17 2.04826 0.00006 0.00000 -0.00024 -0.00024 2.04802 R18 2.04843 -0.00005 0.00000 -0.00019 -0.00017 2.04826 R19 2.05068 0.00008 0.00000 -0.00027 -0.00027 2.05041 R20 2.04582 0.00007 0.00000 -0.00005 -0.00005 2.04577 A1 2.10879 -0.00003 0.00000 0.00000 0.00000 2.10879 A2 2.12093 0.00002 0.00000 0.00020 0.00020 2.12113 A3 2.05346 0.00002 0.00000 -0.00020 -0.00020 2.05327 A4 2.12233 -0.00007 0.00000 0.00021 0.00021 2.12254 A5 2.11839 0.00004 0.00000 0.00008 0.00008 2.11848 A6 2.04229 0.00004 0.00000 -0.00029 -0.00029 2.04200 A7 2.05105 0.00006 0.00000 -0.00014 -0.00014 2.05091 A8 2.10311 0.00028 0.00000 -0.00012 -0.00013 2.10298 A9 2.12202 -0.00035 0.00000 0.00066 0.00066 2.12268 A10 2.06274 0.00022 0.00000 -0.00058 -0.00058 2.06216 A11 2.10944 -0.00090 0.00000 0.00080 0.00080 2.11023 A12 2.10270 0.00066 0.00000 0.00036 0.00035 2.10306 A13 2.12367 -0.00013 0.00000 0.00026 0.00026 2.12392 A14 2.04232 0.00007 0.00000 -0.00038 -0.00038 2.04194 A15 2.11714 0.00006 0.00000 0.00012 0.00012 2.11726 A16 2.09736 -0.00005 0.00000 0.00027 0.00027 2.09763 A17 2.05869 0.00002 0.00000 -0.00032 -0.00032 2.05837 A18 2.12713 0.00003 0.00000 0.00005 0.00005 2.12719 A19 2.12821 -0.00086 0.00000 0.00006 0.00003 2.12824 A20 1.86871 -0.00056 0.00000 0.00916 0.00920 1.87791 A21 2.24362 0.00002 0.00000 0.00390 0.00390 2.24753 A22 1.67294 -0.00129 0.00000 0.00051 0.00050 1.67344 A23 2.13034 0.00031 0.00000 0.00108 0.00108 2.13142 A24 2.16444 -0.00011 0.00000 -0.00012 -0.00012 2.16432 A25 1.72521 0.00080 0.00000 0.00426 0.00425 1.72946 A26 1.97819 -0.00018 0.00000 0.00000 0.00000 1.97818 A27 2.14576 -0.00008 0.00000 0.00110 0.00108 2.14684 A28 2.12523 -0.00001 0.00000 0.00143 0.00141 2.12664 A29 1.94710 0.00001 0.00000 0.00108 0.00106 1.94816 D1 0.02070 0.00003 0.00000 -0.00067 -0.00067 0.02003 D2 3.14142 0.00007 0.00000 -0.00019 -0.00019 3.14124 D3 -3.12184 -0.00002 0.00000 -0.00055 -0.00055 -3.12239 D4 -0.00112 0.00002 0.00000 -0.00006 -0.00006 -0.00118 D5 -0.00458 -0.00003 0.00000 -0.00027 -0.00027 -0.00485 D6 3.13491 -0.00004 0.00000 -0.00004 -0.00004 3.13487 D7 3.13793 0.00002 0.00000 -0.00040 -0.00040 3.13753 D8 -0.00577 0.00000 0.00000 -0.00016 -0.00016 -0.00593 D9 -0.01098 0.00003 0.00000 0.00104 0.00104 -0.00994 D10 -3.02768 0.00013 0.00000 -0.00251 -0.00251 -3.03019 D11 -3.13257 -0.00001 0.00000 0.00057 0.00057 -3.13200 D12 0.13391 0.00009 0.00000 -0.00298 -0.00298 0.13093 D13 -0.01358 -0.00010 0.00000 -0.00049 -0.00049 -0.01408 D14 -3.01766 -0.00004 0.00000 -0.00530 -0.00530 -3.02296 D15 3.00168 -0.00015 0.00000 0.00304 0.00304 3.00472 D16 -0.00239 -0.00010 0.00000 -0.00177 -0.00177 -0.00416 D17 -2.76344 0.00014 0.00000 -0.01038 -0.01038 -2.77382 D18 -0.03391 -0.00011 0.00000 0.00078 0.00079 -0.03312 D19 0.50820 0.00021 0.00000 -0.01401 -0.01401 0.49419 D20 -3.04545 -0.00003 0.00000 -0.00285 -0.00285 -3.04830 D21 0.02984 0.00011 0.00000 -0.00041 -0.00041 0.02943 D22 -3.12320 0.00008 0.00000 -0.00012 -0.00012 -3.12332 D23 3.03447 -0.00007 0.00000 0.00441 0.00441 3.03888 D24 -0.11857 -0.00010 0.00000 0.00470 0.00470 -0.11388 D25 1.07842 -0.00047 0.00000 0.00031 0.00031 1.07873 D26 2.89840 -0.00029 0.00000 0.00608 0.00608 2.90449 D27 -0.40661 -0.00020 0.00000 0.01380 0.01380 -0.39281 D28 -1.92252 -0.00038 0.00000 -0.00454 -0.00453 -1.92705 D29 -0.10253 -0.00020 0.00000 0.00124 0.00124 -0.10129 D30 2.87564 -0.00011 0.00000 0.00896 0.00896 2.88460 D31 -0.02112 -0.00004 0.00000 0.00080 0.00080 -0.02032 D32 3.12266 -0.00002 0.00000 0.00056 0.00056 3.12322 D33 3.13241 -0.00002 0.00000 0.00051 0.00051 3.13292 D34 -0.00699 0.00000 0.00000 0.00027 0.00027 -0.00673 D35 -1.80494 0.00006 0.00000 -0.01712 -0.01707 -1.82201 D36 -1.32051 0.00012 0.00000 -0.01197 -0.01202 -1.33253 D37 -1.00613 0.00052 0.00000 0.02165 0.02165 -0.98449 D38 3.11674 0.00035 0.00000 0.01943 0.01943 3.13616 Item Value Threshold Converged? Maximum Force 0.001295 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.045396 0.001800 NO RMS Displacement 0.009253 0.001200 NO Predicted change in Energy= 1.780069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.035455 1.119496 0.005596 2 6 0 0.114155 0.711914 0.593935 3 6 0 1.088147 1.667897 1.115981 4 6 0 0.784139 3.087950 0.969687 5 6 0 -0.456813 3.460694 0.299503 6 6 0 -1.330403 2.528673 -0.149758 7 1 0 -1.769387 0.404983 -0.367576 8 1 0 0.345009 -0.345608 0.715747 9 1 0 -0.656668 4.526724 0.184901 10 1 0 -2.264384 2.803329 -0.634809 11 8 0 3.138800 3.457669 -0.082238 12 16 0 3.664665 2.102963 -0.119940 13 8 0 4.932002 1.622946 0.329464 14 6 0 1.706411 4.043647 1.307229 15 1 0 1.595965 5.080657 1.012345 16 1 0 2.526273 3.878194 1.996636 17 6 0 2.301498 1.237229 1.588923 18 1 0 2.910605 1.820586 2.271549 19 1 0 2.562670 0.187070 1.619276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354204 0.000000 3 C 2.458330 1.461197 0.000000 4 C 2.848720 2.497122 1.459580 0.000000 5 C 2.429489 2.822851 2.503530 1.458783 0.000000 6 C 1.448070 2.437301 2.862239 2.457079 1.354126 7 H 1.090157 2.136922 3.458525 3.937903 3.391934 8 H 2.134602 1.089259 2.183265 3.470828 3.912048 9 H 3.432904 3.913342 3.476231 2.182174 1.090639 10 H 2.180752 3.397245 3.948916 3.456719 2.138312 11 O 4.785308 4.140636 2.973919 2.605315 3.615822 12 S 4.803550 3.879530 2.890541 3.233406 4.359581 13 O 5.997407 4.910354 3.923754 4.445322 5.693640 14 C 4.214586 3.760919 2.462318 1.370356 2.456600 15 H 4.860937 4.632143 3.451891 2.152153 2.710410 16 H 4.925501 4.220333 2.780139 2.171207 3.457364 17 C 3.695408 2.459762 1.371630 2.472044 3.770237 18 H 4.604070 3.444369 2.163332 2.796948 4.233017 19 H 4.052146 2.705922 2.149505 3.464137 4.644965 6 7 8 9 10 6 C 0.000000 7 H 2.179497 0.000000 8 H 3.437672 2.491514 0.000000 9 H 2.134976 4.304895 5.002477 0.000000 10 H 1.087673 2.463433 4.306825 2.495348 0.000000 11 O 4.565235 5.787107 4.786123 3.952192 5.470639 12 S 5.013264 5.698541 4.208799 4.964017 5.992430 13 O 6.345684 6.846744 5.006488 6.299687 7.356024 14 C 3.693264 5.303397 4.633447 2.660287 4.590982 15 H 4.052991 5.923825 5.576488 2.462897 4.775105 16 H 4.615426 6.008775 4.923322 3.719420 5.570478 17 C 4.228657 4.592671 2.663768 4.641422 5.314596 18 H 4.934599 5.556189 3.700703 4.939911 6.016080 19 H 4.875305 4.770931 2.453188 5.590542 5.935163 11 12 13 14 15 11 O 0.000000 12 S 1.453680 0.000000 13 O 2.598323 1.427769 0.000000 14 C 2.079838 3.104484 4.149729 0.000000 15 H 2.492498 3.798454 4.852962 1.083765 0.000000 16 H 2.207657 2.987855 3.695015 1.083895 1.811137 17 C 2.902449 2.351155 2.941864 2.882614 3.949957 18 H 2.876184 2.523403 2.810125 2.705919 3.733891 19 H 3.731474 2.812456 3.055992 3.962794 5.024946 16 17 18 19 16 H 0.000000 17 C 2.681689 0.000000 18 H 2.111171 1.085033 0.000000 19 H 3.710543 1.082574 1.793012 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 -2.717636 -1.140747 -0.451325 2 6 0 -1.564738 -1.555464 0.125480 3 6 0 -0.584491 -0.605738 0.647240 4 6 0 -0.885978 0.816095 0.513562 5 6 0 -2.130910 1.196800 -0.144660 6 6 0 -3.010157 0.270254 -0.594209 7 1 0 -3.456116 -1.850693 -0.824240 8 1 0 -1.335666 -2.614417 0.237862 9 1 0 -2.328909 2.264131 -0.250000 10 1 0 -3.947005 0.550761 -1.070300 11 8 0 1.461760 1.187659 -0.553083 12 16 0 1.983900 -0.168034 -0.604561 13 8 0 3.253310 -0.654461 -0.168085 14 6 0 0.041183 1.767011 0.851210 15 1 0 -0.068818 2.806420 0.564722 16 1 0 0.865703 1.594494 1.533290 17 6 0 0.631233 -1.042856 1.108013 18 1 0 1.246851 -0.466014 1.790336 19 1 0 0.889963 -2.093852 1.128771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0090934 0.6908967 0.5919716 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2915014652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001707 0.000515 -0.000373 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372812938059E-02 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026775 -0.000033035 0.000013437 2 6 -0.000034010 -0.000011580 -0.000032449 3 6 0.000087808 -0.000066875 0.000052721 4 6 0.000129384 0.000134387 0.000020176 5 6 -0.000042351 -0.000006121 -0.000034458 6 6 0.000010159 0.000046860 0.000004804 7 1 -0.000001776 -0.000000657 0.000000247 8 1 0.000000654 -0.000000383 0.000000215 9 1 0.000000814 0.000001354 -0.000000436 10 1 -0.000000475 -0.000000334 -0.000000140 11 8 0.000104360 -0.000145745 -0.000130961 12 16 0.000033603 0.000123436 0.000048613 13 8 0.000032112 0.000007811 -0.000045658 14 6 -0.000234550 -0.000022121 0.000139599 15 1 0.000006874 -0.000012402 -0.000006968 16 1 0.000032739 -0.000003900 -0.000035345 17 6 -0.000187938 -0.000020042 0.000048064 18 1 0.000030859 0.000009401 -0.000043865 19 1 0.000004959 -0.000000053 0.000002404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234550 RMS 0.000066179 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 0.000266672 RMS 0.000068038 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 --- -0.04303 0.00548 0.00754 0.00844 0.01061 Eigenvalues --- 0.01420 0.01758 0.01888 0.02221 0.02269 Eigenvalues --- 0.02347 0.02647 0.02812 0.03050 0.03216 Eigenvalues --- 0.03387 0.05959 0.07336 0.08035 0.08728 Eigenvalues --- 0.09339 0.10350 0.10701 0.10941 0.11149 Eigenvalues --- 0.11201 0.13320 0.14755 0.14906 0.16334 Eigenvalues --- 0.18014 0.21304 0.25426 0.26231 0.26412 Eigenvalues --- 0.26590 0.27265 0.27447 0.27681 0.28033 Eigenvalues --- 0.32091 0.39876 0.40529 0.43817 0.44715 Eigenvalues --- 0.49341 0.61196 0.64566 0.68594 0.71110 Eigenvalues --- 0.85095 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D17 D30 1 -0.69321 0.32270 -0.29544 0.26095 -0.24150 R15 A21 R13 D37 R7 1 -0.14740 -0.14275 0.14198 -0.12445 0.10793 RFO step: Lambda0=1.852851494D-06 Lambda=-1.19332042D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149055 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55907 -0.00003 0.00000 0.00010 0.00010 2.55917 R2 2.73646 0.00001 0.00000 -0.00013 -0.00013 2.73633 R3 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R4 2.76126 0.00003 0.00000 -0.00016 -0.00016 2.76110 R5 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R6 2.75821 0.00009 0.00000 -0.00036 -0.00036 2.75784 R7 2.59201 -0.00013 0.00000 0.00039 0.00039 2.59240 R8 2.75670 0.00005 0.00000 -0.00013 -0.00013 2.75657 R9 2.58960 -0.00006 0.00000 0.00034 0.00034 2.58993 R10 2.55893 -0.00003 0.00000 0.00009 0.00009 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05540 R13 2.74706 -0.00010 0.00000 0.00047 0.00047 2.74753 R14 3.93033 0.00021 0.00000 -0.00435 -0.00435 3.92597 R15 4.17187 -0.00002 0.00000 -0.00076 -0.00076 4.17110 R16 2.69809 0.00001 0.00000 0.00018 0.00018 2.69827 R17 2.04802 -0.00001 0.00000 0.00003 0.00003 2.04805 R18 2.04826 0.00004 0.00000 0.00004 0.00004 2.04831 R19 2.05041 -0.00001 0.00000 0.00007 0.00007 2.05048 R20 2.04577 0.00000 0.00000 0.00003 0.00003 2.04580 A1 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12113 0.00000 0.00000 -0.00004 -0.00004 2.12109 A3 2.05327 0.00000 0.00000 0.00004 0.00004 2.05331 A4 2.12254 0.00002 0.00000 -0.00005 -0.00005 2.12249 A5 2.11848 -0.00001 0.00000 -0.00002 -0.00002 2.11846 A6 2.04200 -0.00001 0.00000 0.00007 0.00007 2.04207 A7 2.05091 0.00000 0.00000 0.00006 0.00006 2.05097 A8 2.10298 -0.00006 0.00000 0.00004 0.00004 2.10302 A9 2.12268 0.00007 0.00000 -0.00015 -0.00015 2.12253 A10 2.06216 -0.00005 0.00000 0.00009 0.00009 2.06225 A11 2.11023 0.00022 0.00000 -0.00007 -0.00007 2.11016 A12 2.10306 -0.00016 0.00000 -0.00007 -0.00007 2.10299 A13 2.12392 0.00003 0.00000 -0.00006 -0.00006 2.12387 A14 2.04194 -0.00002 0.00000 0.00008 0.00008 2.04202 A15 2.11726 -0.00002 0.00000 -0.00002 -0.00002 2.11724 A16 2.09763 0.00001 0.00000 -0.00004 -0.00004 2.09759 A17 2.05837 0.00000 0.00000 0.00006 0.00006 2.05843 A18 2.12719 0.00000 0.00000 -0.00002 -0.00002 2.12717 A19 2.12824 0.00019 0.00000 -0.00001 -0.00001 2.12823 A20 1.87791 0.00011 0.00000 -0.00169 -0.00169 1.87622 A21 2.24753 -0.00001 0.00000 -0.00054 -0.00054 2.24698 A22 1.67344 0.00027 0.00000 -0.00038 -0.00038 1.67306 A23 2.13142 -0.00009 0.00000 -0.00021 -0.00021 2.13121 A24 2.16432 0.00004 0.00000 0.00005 0.00005 2.16437 A25 1.72946 -0.00015 0.00000 -0.00042 -0.00042 1.72904 A26 1.97818 0.00005 0.00000 0.00005 0.00005 1.97823 A27 2.14684 0.00002 0.00000 -0.00019 -0.00019 2.14665 A28 2.12664 0.00000 0.00000 -0.00027 -0.00027 2.12637 A29 1.94816 -0.00001 0.00000 -0.00018 -0.00018 1.94798 D1 0.02003 -0.00001 0.00000 0.00011 0.00011 0.02013 D2 3.14124 -0.00001 0.00000 0.00011 0.00011 3.14134 D3 -3.12239 0.00000 0.00000 0.00005 0.00005 -3.12234 D4 -0.00118 0.00000 0.00000 0.00005 0.00005 -0.00113 D5 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D6 3.13487 0.00001 0.00000 -0.00007 -0.00007 3.13480 D7 3.13753 0.00000 0.00000 0.00005 0.00005 3.13759 D8 -0.00593 0.00000 0.00000 -0.00002 -0.00002 -0.00595 D9 -0.00994 0.00000 0.00000 -0.00009 -0.00009 -0.01003 D10 -3.03019 -0.00002 0.00000 0.00037 0.00037 -3.02983 D11 -3.13200 0.00000 0.00000 -0.00009 -0.00009 -3.13210 D12 0.13093 -0.00002 0.00000 0.00037 0.00037 0.13130 D13 -0.01408 0.00001 0.00000 -0.00002 -0.00002 -0.01410 D14 -3.02296 0.00000 0.00000 0.00043 0.00043 -3.02253 D15 3.00472 0.00002 0.00000 -0.00047 -0.00047 3.00425 D16 -0.00416 0.00001 0.00000 -0.00002 -0.00002 -0.00419 D17 -2.77382 -0.00004 0.00000 0.00160 0.00160 -2.77222 D18 -0.03312 0.00001 0.00000 -0.00045 -0.00045 -0.03357 D19 0.49419 -0.00005 0.00000 0.00206 0.00206 0.49625 D20 -3.04830 -0.00001 0.00000 0.00001 0.00001 -3.04829 D21 0.02943 -0.00002 0.00000 0.00013 0.00013 0.02956 D22 -3.12332 -0.00002 0.00000 0.00013 0.00013 -3.12319 D23 3.03888 0.00003 0.00000 -0.00032 -0.00032 3.03856 D24 -0.11388 0.00003 0.00000 -0.00031 -0.00031 -0.11419 D25 1.07873 0.00008 0.00000 0.00016 0.00016 1.07889 D26 2.90449 0.00006 0.00000 -0.00066 -0.00066 2.90383 D27 -0.39281 0.00004 0.00000 -0.00150 -0.00150 -0.39430 D28 -1.92705 0.00006 0.00000 0.00061 0.00061 -1.92644 D29 -0.10129 0.00003 0.00000 -0.00021 -0.00021 -0.10150 D30 2.88460 0.00002 0.00000 -0.00105 -0.00105 2.88355 D31 -0.02032 0.00001 0.00000 -0.00012 -0.00012 -0.02044 D32 3.12322 0.00000 0.00000 -0.00004 -0.00004 3.12318 D33 3.13292 0.00001 0.00000 -0.00012 -0.00012 3.13279 D34 -0.00673 0.00000 0.00000 -0.00005 -0.00005 -0.00677 D35 -1.82201 -0.00005 0.00000 0.00126 0.00126 -1.82075 D36 -1.33253 -0.00006 0.00000 0.00033 0.00033 -1.33220 D37 -0.98449 -0.00016 0.00000 -0.00402 -0.00402 -0.98850 D38 3.13616 -0.00010 0.00000 -0.00361 -0.00361 3.13255 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.008149 0.001800 NO RMS Displacement 0.001491 0.001200 NO Predicted change in Energy= 3.298057D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036011 1.119697 0.005893 2 6 0 0.113732 0.711848 0.593903 3 6 0 1.087957 1.667618 1.115662 4 6 0 0.784288 3.087554 0.969442 5 6 0 -0.456627 3.460690 0.299562 6 6 0 -1.330653 2.528873 -0.149413 7 1 0 -1.770189 0.405308 -0.367047 8 1 0 0.344397 -0.345726 0.715587 9 1 0 -0.656185 4.526768 0.184892 10 1 0 -2.264673 2.803801 -0.634228 11 8 0 3.136320 3.456783 -0.082912 12 16 0 3.665061 2.102854 -0.117826 13 8 0 4.934096 1.627258 0.331792 14 6 0 1.707228 4.043079 1.306369 15 1 0 1.597062 5.079959 1.010863 16 1 0 2.526727 3.877835 1.996290 17 6 0 2.301747 1.236785 1.587931 18 1 0 2.910414 1.819519 2.271540 19 1 0 2.562536 0.186509 1.618153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458261 1.461110 0.000000 4 C 2.848575 2.496929 1.459387 0.000000 5 C 2.429440 2.822779 2.503371 1.458712 0.000000 6 C 1.448003 2.437283 2.862141 2.457018 1.354172 7 H 1.090162 2.136949 3.458447 3.937766 3.391928 8 H 2.134632 1.089255 2.183231 3.470642 3.911971 9 H 3.432848 3.913269 3.476075 2.182159 1.090639 10 H 2.180728 3.397261 3.948817 3.456652 2.138340 11 O 4.783117 4.138693 2.972117 2.603043 3.613250 12 S 4.804371 3.879870 2.890049 3.232744 4.359615 13 O 6.000501 4.913511 3.925413 4.445218 5.694068 14 C 4.214589 3.760842 2.462250 1.370534 2.456645 15 H 4.860732 4.631901 3.451701 2.152207 2.710280 16 H 4.925659 4.220510 2.780400 2.171417 3.457354 17 C 3.695563 2.459890 1.371839 2.471953 3.770183 18 H 4.604040 3.444246 2.163441 2.797102 4.233097 19 H 4.052131 2.705866 2.149551 3.463965 4.644814 6 7 8 9 10 6 C 0.000000 7 H 2.179469 0.000000 8 H 3.437635 2.491510 0.000000 9 H 2.135005 4.304889 5.002399 0.000000 10 H 1.087670 2.463467 4.306828 2.495357 0.000000 11 O 4.562815 5.784986 4.784507 3.949643 5.468187 12 S 5.013945 5.699624 4.209148 4.963886 5.993308 13 O 6.347562 6.850473 5.010519 6.299204 7.357971 14 C 3.693350 5.303407 4.633350 2.660335 4.591048 15 H 4.052874 5.923628 5.576236 2.462797 4.774957 16 H 4.615530 6.008935 4.923539 3.719302 5.570520 17 C 4.228733 4.592816 2.663934 4.641322 5.314671 18 H 4.934658 5.556094 3.700503 4.940033 6.016131 19 H 4.875232 4.770891 2.453170 5.590372 5.935099 11 12 13 14 15 11 O 0.000000 12 S 1.453929 0.000000 13 O 2.598296 1.427865 0.000000 14 C 2.077535 3.102566 4.147128 0.000000 15 H 2.490052 3.796540 4.849544 1.083781 0.000000 16 H 2.207253 2.985942 3.692028 1.083917 1.811200 17 C 2.901141 2.349107 2.942722 2.882363 3.949629 18 H 2.876649 2.521674 2.809782 2.706184 3.734256 19 H 3.730623 2.810972 3.058559 3.962562 5.024619 16 17 18 19 16 H 0.000000 17 C 2.681887 0.000000 18 H 2.111787 1.085070 0.000000 19 H 3.710817 1.082592 1.792946 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 -2.718753 -1.139579 -0.451143 2 6 0 -1.565646 -1.555287 0.124650 3 6 0 -0.584680 -0.606410 0.646359 4 6 0 -0.885427 0.815483 0.513755 5 6 0 -2.130437 1.197385 -0.143467 6 6 0 -3.010574 0.271603 -0.592988 7 1 0 -3.457837 -1.848934 -0.824000 8 1 0 -1.337059 -2.614433 0.236157 9 1 0 -2.327840 2.264892 -0.248136 10 1 0 -3.947543 0.552974 -1.068323 11 8 0 1.459407 1.186497 -0.553924 12 16 0 1.984000 -0.168582 -0.603673 13 8 0 3.255127 -0.651268 -0.167729 14 6 0 0.042820 1.765726 0.851040 15 1 0 -0.066681 2.805223 0.564620 16 1 0 0.867177 1.592726 1.533229 17 6 0 0.631507 -1.044361 1.105736 18 1 0 1.247122 -0.468773 1.789178 19 1 0 0.889529 -2.095568 1.125611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113327 0.6908230 0.5919174 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3132867152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000258 -0.000068 0.000052 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777749214E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000655 0.000000366 -0.000000373 2 6 0.000000983 0.000000089 0.000000100 3 6 -0.000005103 0.000000938 -0.000002561 4 6 0.000000218 -0.000000555 0.000000481 5 6 0.000000250 0.000000879 0.000000119 6 6 0.000000087 -0.000000576 -0.000000241 7 1 0.000000012 0.000000042 0.000000032 8 1 -0.000000028 -0.000000027 -0.000000037 9 1 -0.000000048 -0.000000004 0.000000140 10 1 -0.000000036 -0.000000012 -0.000000028 11 8 -0.000002216 0.000000267 0.000004011 12 16 0.000002547 0.000000923 -0.000011849 13 8 -0.000006804 -0.000001561 0.000006288 14 6 0.000000527 -0.000000107 0.000000360 15 1 0.000000901 -0.000000695 -0.000000455 16 1 -0.000000371 0.000000619 -0.000000754 17 6 0.000010156 -0.000000676 0.000002687 18 1 -0.000000683 0.000000492 0.000002236 19 1 0.000000261 -0.000000402 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011849 RMS 0.000002695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014435 RMS 0.000003978 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 --- -0.04291 0.00550 0.00749 0.00845 0.01060 Eigenvalues --- 0.01412 0.01751 0.01910 0.02242 0.02270 Eigenvalues --- 0.02353 0.02641 0.02813 0.03051 0.03244 Eigenvalues --- 0.03392 0.06004 0.07347 0.08040 0.08730 Eigenvalues --- 0.09340 0.10352 0.10701 0.10941 0.11149 Eigenvalues --- 0.11201 0.13358 0.14755 0.14906 0.16338 Eigenvalues --- 0.18058 0.21306 0.25426 0.26231 0.26414 Eigenvalues --- 0.26591 0.27266 0.27448 0.27688 0.28033 Eigenvalues --- 0.32247 0.39876 0.40532 0.43852 0.44714 Eigenvalues --- 0.49341 0.61231 0.64566 0.68600 0.71115 Eigenvalues --- 0.85116 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D17 D30 1 -0.69765 0.31671 -0.29094 0.25424 -0.23459 R15 R13 A21 D37 A20 1 -0.14946 0.14029 -0.13898 -0.13352 -0.10940 RFO step: Lambda0=3.617963845D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009921 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75784 0.00000 0.00000 0.00001 0.00001 2.75785 R7 2.59240 0.00001 0.00000 0.00000 0.00000 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58993 0.00000 0.00000 -0.00001 -0.00001 2.58992 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.74753 0.00000 0.00000 -0.00001 -0.00001 2.74752 R14 3.92597 -0.00001 0.00000 0.00009 0.00009 3.92606 R15 4.17110 0.00000 0.00000 0.00002 0.00002 4.17113 R16 2.69827 0.00000 0.00000 0.00000 0.00000 2.69828 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R19 2.05048 0.00000 0.00000 0.00000 0.00000 2.05049 R20 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A9 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11016 -0.00001 0.00000 0.00000 0.00000 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05842 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12823 -0.00001 0.00000 0.00000 0.00000 2.12824 A20 1.87622 0.00000 0.00000 0.00004 0.00004 1.87625 A21 2.24698 0.00000 0.00000 -0.00001 -0.00001 2.24697 A22 1.67306 -0.00001 0.00000 -0.00002 -0.00002 1.67304 A23 2.13121 0.00001 0.00000 0.00001 0.00001 2.13122 A24 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A25 1.72904 0.00000 0.00000 -0.00001 -0.00001 1.72903 A26 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97822 A27 2.14665 0.00000 0.00000 0.00000 0.00000 2.14665 A28 2.12637 0.00000 0.00000 0.00002 0.00002 2.12639 A29 1.94798 0.00000 0.00000 0.00000 0.00000 1.94798 D1 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D2 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14133 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D6 3.13480 0.00000 0.00000 0.00001 0.00001 3.13481 D7 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D8 -0.00595 0.00000 0.00000 0.00001 0.00001 -0.00594 D9 -0.01003 0.00000 0.00000 -0.00002 -0.00002 -0.01005 D10 -3.02983 0.00000 0.00000 -0.00001 -0.00001 -3.02984 D11 -3.13210 0.00000 0.00000 -0.00001 -0.00001 -3.13211 D12 0.13130 0.00000 0.00000 -0.00001 -0.00001 0.13129 D13 -0.01410 0.00000 0.00000 0.00004 0.00004 -0.01406 D14 -3.02253 0.00000 0.00000 0.00005 0.00005 -3.02249 D15 3.00425 0.00000 0.00000 0.00003 0.00003 3.00428 D16 -0.00419 0.00000 0.00000 0.00004 0.00004 -0.00414 D17 -2.77222 0.00000 0.00000 -0.00007 -0.00007 -2.77229 D18 -0.03357 0.00000 0.00000 -0.00001 -0.00001 -0.03358 D19 0.49625 0.00000 0.00000 -0.00006 -0.00006 0.49619 D20 -3.04829 0.00000 0.00000 -0.00001 -0.00001 -3.04830 D21 0.02956 0.00000 0.00000 -0.00004 -0.00004 0.02952 D22 -3.12319 0.00000 0.00000 -0.00003 -0.00003 -3.12323 D23 3.03856 0.00000 0.00000 -0.00005 -0.00005 3.03851 D24 -0.11419 0.00000 0.00000 -0.00004 -0.00004 -0.11423 D25 1.07889 0.00000 0.00000 0.00001 0.00001 1.07890 D26 2.90383 0.00000 0.00000 -0.00001 -0.00001 2.90382 D27 -0.39430 0.00000 0.00000 0.00005 0.00005 -0.39425 D28 -1.92644 0.00000 0.00000 0.00002 0.00002 -1.92642 D29 -0.10150 0.00000 0.00000 0.00000 0.00000 -0.10150 D30 2.88355 0.00000 0.00000 0.00006 0.00006 2.88361 D31 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02042 D32 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D33 3.13279 0.00000 0.00000 0.00001 0.00001 3.13280 D34 -0.00677 0.00000 0.00000 0.00001 0.00001 -0.00677 D35 -1.82075 0.00001 0.00000 0.00042 0.00042 -1.82033 D36 -1.33220 0.00001 0.00000 0.00043 0.00043 -1.33176 D37 -0.98850 0.00001 0.00000 0.00007 0.00007 -0.98844 D38 3.13255 0.00001 0.00000 0.00006 0.00006 3.13262 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000516 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-4.803891D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,14) 2.0775 -DE/DX = 0.0 ! ! R15 R(11,16) 2.2073 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4279 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0851 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6095 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5121 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4942 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.612 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1581 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.9032 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4924 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6887 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.183 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9392 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8777 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.9387 -DE/DX = 0.0 ! ! A20 A(12,11,16) 107.4993 -DE/DX = 0.0 ! ! A21 A(11,12,13) 128.7425 -DE/DX = 0.0 ! ! A22 A(4,14,11) 95.859 -DE/DX = 0.0 ! ! A23 A(4,14,15) 122.1094 -DE/DX = 0.0 ! ! A24 A(4,14,16) 124.0093 -DE/DX = 0.0 ! ! A25 A(11,14,15) 99.0667 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3444 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.9937 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.8321 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6108 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1535 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9857 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8967 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2779 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6106 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7704 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3411 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5748 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.5962 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.4558 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.5228 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8078 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -173.1783 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 172.1307 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -0.2398 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -158.8364 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -1.9237 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 28.4329 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -174.6543 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6936 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.9458 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.0968 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -6.5426 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 61.8158 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) 166.377 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -22.5919 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -110.3769 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -5.8157 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.2153 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.171 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.945 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.4958 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.3882 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -104.3211 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) -76.3293 -DE/DX = 0.0 ! ! D37 D(12,11,14,4) -56.6372 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 179.4822 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.036011 1.119697 0.005893 2 6 0 0.113732 0.711848 0.593903 3 6 0 1.087957 1.667618 1.115662 4 6 0 0.784288 3.087554 0.969442 5 6 0 -0.456627 3.460690 0.299562 6 6 0 -1.330653 2.528873 -0.149413 7 1 0 -1.770189 0.405308 -0.367047 8 1 0 0.344397 -0.345726 0.715587 9 1 0 -0.656185 4.526768 0.184892 10 1 0 -2.264673 2.803801 -0.634228 11 8 0 3.136320 3.456783 -0.082912 12 16 0 3.665061 2.102854 -0.117826 13 8 0 4.934096 1.627258 0.331792 14 6 0 1.707228 4.043079 1.306369 15 1 0 1.597062 5.079959 1.010863 16 1 0 2.526727 3.877835 1.996290 17 6 0 2.301747 1.236785 1.587931 18 1 0 2.910414 1.819519 2.271540 19 1 0 2.562536 0.186509 1.618153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458261 1.461110 0.000000 4 C 2.848575 2.496929 1.459387 0.000000 5 C 2.429440 2.822779 2.503371 1.458712 0.000000 6 C 1.448003 2.437283 2.862141 2.457018 1.354172 7 H 1.090162 2.136949 3.458447 3.937766 3.391928 8 H 2.134632 1.089255 2.183231 3.470642 3.911971 9 H 3.432848 3.913269 3.476075 2.182159 1.090639 10 H 2.180728 3.397261 3.948817 3.456652 2.138340 11 O 4.783117 4.138693 2.972117 2.603043 3.613250 12 S 4.804371 3.879870 2.890049 3.232744 4.359615 13 O 6.000501 4.913511 3.925413 4.445218 5.694068 14 C 4.214589 3.760842 2.462250 1.370534 2.456645 15 H 4.860732 4.631901 3.451701 2.152207 2.710280 16 H 4.925659 4.220510 2.780400 2.171417 3.457354 17 C 3.695563 2.459890 1.371839 2.471953 3.770183 18 H 4.604040 3.444246 2.163441 2.797102 4.233097 19 H 4.052131 2.705866 2.149551 3.463965 4.644814 6 7 8 9 10 6 C 0.000000 7 H 2.179469 0.000000 8 H 3.437635 2.491510 0.000000 9 H 2.135005 4.304889 5.002399 0.000000 10 H 1.087670 2.463467 4.306828 2.495357 0.000000 11 O 4.562815 5.784986 4.784507 3.949643 5.468187 12 S 5.013945 5.699624 4.209148 4.963886 5.993308 13 O 6.347562 6.850473 5.010519 6.299204 7.357971 14 C 3.693350 5.303407 4.633350 2.660335 4.591048 15 H 4.052874 5.923628 5.576236 2.462797 4.774957 16 H 4.615530 6.008935 4.923539 3.719302 5.570520 17 C 4.228733 4.592816 2.663934 4.641322 5.314671 18 H 4.934658 5.556094 3.700503 4.940033 6.016131 19 H 4.875232 4.770891 2.453170 5.590372 5.935099 11 12 13 14 15 11 O 0.000000 12 S 1.453929 0.000000 13 O 2.598296 1.427865 0.000000 14 C 2.077535 3.102566 4.147128 0.000000 15 H 2.490052 3.796540 4.849544 1.083781 0.000000 16 H 2.207253 2.985942 3.692028 1.083917 1.811200 17 C 2.901141 2.349107 2.942722 2.882363 3.949629 18 H 2.876649 2.521674 2.809782 2.706184 3.734256 19 H 3.730623 2.810972 3.058559 3.962562 5.024619 16 17 18 19 16 H 0.000000 17 C 2.681887 0.000000 18 H 2.111787 1.085070 0.000000 19 H 3.710817 1.082592 1.792946 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 -2.718753 -1.139579 -0.451143 2 6 0 -1.565646 -1.555287 0.124650 3 6 0 -0.584680 -0.606410 0.646359 4 6 0 -0.885427 0.815483 0.513755 5 6 0 -2.130437 1.197385 -0.143467 6 6 0 -3.010574 0.271603 -0.592988 7 1 0 -3.457837 -1.848934 -0.824000 8 1 0 -1.337059 -2.614433 0.236157 9 1 0 -2.327840 2.264892 -0.248136 10 1 0 -3.947543 0.552974 -1.068323 11 8 0 1.459407 1.186497 -0.553924 12 16 0 1.984000 -0.168582 -0.603673 13 8 0 3.255127 -0.651268 -0.167729 14 6 0 0.042820 1.765726 0.851040 15 1 0 -0.066681 2.805223 0.564620 16 1 0 0.867177 1.592726 1.533229 17 6 0 0.631507 -1.044361 1.105736 18 1 0 1.247122 -0.468773 1.789178 19 1 0 0.889529 -2.095568 1.125611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113327 0.6908230 0.5919174 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055115 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259781 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795510 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142518 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069793 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221128 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858726 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839416 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856676 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845515 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638792 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801861 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633156 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089197 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852235 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852406 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543434 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821427 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823312 Mulliken charges: 1 1 C -0.055115 2 C -0.259781 3 C 0.204490 4 C -0.142518 5 C -0.069793 6 C -0.221128 7 H 0.141274 8 H 0.160584 9 H 0.143324 10 H 0.154485 11 O -0.638792 12 S 1.198139 13 O -0.633156 14 C -0.089197 15 H 0.147765 16 H 0.147594 17 C -0.543434 18 H 0.178573 19 H 0.176688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086159 2 C -0.099197 3 C 0.204490 4 C -0.142518 5 C 0.073530 6 C -0.066643 11 O -0.638792 12 S 1.198139 13 O -0.633156 14 C 0.206161 17 C -0.188174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5582 Z= -0.3796 Tot= 2.9000 N-N= 3.373132867152D+02 E-N=-6.031433536532D+02 KE=-3.430468264917D+01 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RPM6|ZDO|C8H8O2S1|LB3714|14-Mar-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.0360111658,1.1196965427,0.0 058932247|C,0.1137323194,0.7118482796,0.5939031409|C,1.0879572694,1.66 76182744,1.1156618085|C,0.7842884874,3.0875538097,0.969442303|C,-0.456 6274002,3.460690342,0.2995624973|C,-1.330652513,2.5288734847,-0.149413 4887|H,-1.770188839,0.4053081412,-0.3670473583|H,0.3443968876,-0.34572 57795,0.7155868114|H,-0.6561848598,4.5267678018,0.1848918701|H,-2.2646 734224,2.8038009379,-0.6342278417|O,3.1363200193,3.4567832688,-0.08291 22317|S,3.66506081,2.1028537901,-0.1178262445|O,4.9340962357,1.6272584 204,0.3317921819|C,1.7072276206,4.0430786744,1.3063690181|H,1.59706185 77,5.0799586991,1.0108630056|H,2.5267274028,3.8778351688,1.9962895298| C,2.3017471216,1.236785159,1.5879306926|H,2.9104143227,1.8195192264,2. 2715397235|H,2.562536406,0.1865085084,1.6181533575||Version=EM64W-G09R evD.01|State=1-A|HF=-0.0037278|RMSD=4.606e-009|RMSF=2.695e-006|Dipole= -1.1090079,0.2152506,-0.1597122|PG=C01 [X(C8H8O2S1)]||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 14 16:17:40 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_ts_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0360111658,1.1196965427,0.0058932247 C,0,0.1137323194,0.7118482796,0.5939031409 C,0,1.0879572694,1.6676182744,1.1156618085 C,0,0.7842884874,3.0875538097,0.969442303 C,0,-0.4566274002,3.460690342,0.2995624973 C,0,-1.330652513,2.5288734847,-0.1494134887 H,0,-1.770188839,0.4053081412,-0.3670473583 H,0,0.3443968876,-0.3457257795,0.7155868114 H,0,-0.6561848598,4.5267678018,0.1848918701 H,0,-2.2646734224,2.8038009379,-0.6342278417 O,0,3.1363200193,3.4567832688,-0.0829122317 S,0,3.66506081,2.1028537901,-0.1178262445 O,0,4.9340962357,1.6272584204,0.3317921819 C,0,1.7072276206,4.0430786744,1.3063690181 H,0,1.5970618577,5.0799586991,1.0108630056 H,0,2.5267274028,3.8778351688,1.9962895298 C,0,2.3017471216,1.236785159,1.5879306926 H,0,2.9104143227,1.8195192264,2.2715397235 H,0,2.562536406,0.1865085084,1.6181533575 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4539 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.0775 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.2073 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4279 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0839 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0851 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8244 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6459 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6095 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3786 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0022 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5121 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4942 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.612 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1581 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.9032 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4924 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6887 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.999 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.183 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.9392 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8777 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 121.9387 calculate D2E/DX2 analytically ! ! A20 A(12,11,16) 107.4993 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 128.7425 calculate D2E/DX2 analytically ! ! A22 A(4,14,11) 95.859 calculate D2E/DX2 analytically ! ! A23 A(4,14,15) 122.1094 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 124.0093 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 99.0667 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3444 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.9937 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.8321 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.6108 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1535 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9857 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8967 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0645 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2779 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6106 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7704 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3411 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5748 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.5962 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.4558 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.5228 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8078 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -173.1783 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 172.1307 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -0.2398 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -158.8364 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -1.9237 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 28.4329 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -174.6543 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6936 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.9458 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 174.0968 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -6.5426 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 61.8158 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 166.377 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -22.5919 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -110.3769 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -5.8157 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 165.2153 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.171 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 178.945 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.4958 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.3882 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) -104.3211 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) -76.3293 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,4) -56.6372 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) 179.4822 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 -1.036011 1.119697 0.005893 2 6 0 0.113732 0.711848 0.593903 3 6 0 1.087957 1.667618 1.115662 4 6 0 0.784288 3.087554 0.969442 5 6 0 -0.456627 3.460690 0.299562 6 6 0 -1.330653 2.528873 -0.149413 7 1 0 -1.770189 0.405308 -0.367047 8 1 0 0.344397 -0.345726 0.715587 9 1 0 -0.656185 4.526768 0.184892 10 1 0 -2.264673 2.803801 -0.634228 11 8 0 3.136320 3.456783 -0.082912 12 16 0 3.665061 2.102854 -0.117826 13 8 0 4.934096 1.627258 0.331792 14 6 0 1.707228 4.043079 1.306369 15 1 0 1.597062 5.079959 1.010863 16 1 0 2.526727 3.877835 1.996290 17 6 0 2.301747 1.236785 1.587931 18 1 0 2.910414 1.819519 2.271540 19 1 0 2.562536 0.186509 1.618153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354255 0.000000 3 C 2.458261 1.461110 0.000000 4 C 2.848575 2.496929 1.459387 0.000000 5 C 2.429440 2.822779 2.503371 1.458712 0.000000 6 C 1.448003 2.437283 2.862141 2.457018 1.354172 7 H 1.090162 2.136949 3.458447 3.937766 3.391928 8 H 2.134632 1.089255 2.183231 3.470642 3.911971 9 H 3.432848 3.913269 3.476075 2.182159 1.090639 10 H 2.180728 3.397261 3.948817 3.456652 2.138340 11 O 4.783117 4.138693 2.972117 2.603043 3.613250 12 S 4.804371 3.879870 2.890049 3.232744 4.359615 13 O 6.000501 4.913511 3.925413 4.445218 5.694068 14 C 4.214589 3.760842 2.462250 1.370534 2.456645 15 H 4.860732 4.631901 3.451701 2.152207 2.710280 16 H 4.925659 4.220510 2.780400 2.171417 3.457354 17 C 3.695563 2.459890 1.371839 2.471953 3.770183 18 H 4.604040 3.444246 2.163441 2.797102 4.233097 19 H 4.052131 2.705866 2.149551 3.463965 4.644814 6 7 8 9 10 6 C 0.000000 7 H 2.179469 0.000000 8 H 3.437635 2.491510 0.000000 9 H 2.135005 4.304889 5.002399 0.000000 10 H 1.087670 2.463467 4.306828 2.495357 0.000000 11 O 4.562815 5.784986 4.784507 3.949643 5.468187 12 S 5.013945 5.699624 4.209148 4.963886 5.993308 13 O 6.347562 6.850473 5.010519 6.299204 7.357971 14 C 3.693350 5.303407 4.633350 2.660335 4.591048 15 H 4.052874 5.923628 5.576236 2.462797 4.774957 16 H 4.615530 6.008935 4.923539 3.719302 5.570520 17 C 4.228733 4.592816 2.663934 4.641322 5.314671 18 H 4.934658 5.556094 3.700503 4.940033 6.016131 19 H 4.875232 4.770891 2.453170 5.590372 5.935099 11 12 13 14 15 11 O 0.000000 12 S 1.453929 0.000000 13 O 2.598296 1.427865 0.000000 14 C 2.077535 3.102566 4.147128 0.000000 15 H 2.490052 3.796540 4.849544 1.083781 0.000000 16 H 2.207253 2.985942 3.692028 1.083917 1.811200 17 C 2.901141 2.349107 2.942722 2.882363 3.949629 18 H 2.876649 2.521674 2.809782 2.706184 3.734256 19 H 3.730623 2.810972 3.058559 3.962562 5.024619 16 17 18 19 16 H 0.000000 17 C 2.681887 0.000000 18 H 2.111787 1.085070 0.000000 19 H 3.710817 1.082592 1.792946 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 -2.718753 -1.139579 -0.451143 2 6 0 -1.565646 -1.555287 0.124650 3 6 0 -0.584680 -0.606410 0.646359 4 6 0 -0.885427 0.815483 0.513755 5 6 0 -2.130437 1.197385 -0.143467 6 6 0 -3.010574 0.271603 -0.592988 7 1 0 -3.457837 -1.848934 -0.824000 8 1 0 -1.337059 -2.614433 0.236157 9 1 0 -2.327840 2.264892 -0.248136 10 1 0 -3.947543 0.552974 -1.068323 11 8 0 1.459407 1.186497 -0.553924 12 16 0 1.984000 -0.168582 -0.603673 13 8 0 3.255127 -0.651268 -0.167729 14 6 0 0.042820 1.765726 0.851040 15 1 0 -0.066681 2.805223 0.564620 16 1 0 0.867177 1.592726 1.533229 17 6 0 0.631507 -1.044361 1.105736 18 1 0 1.247122 -0.468773 1.789178 19 1 0 0.889529 -2.095568 1.125611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113327 0.6908230 0.5919174 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3132867152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lb3714\3rd Year\Labs\Computational\Transition State Structures\Exercise 3\Diels-Alder\Exo\lb3714_ex3_exo_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777749442E-02 A.U. after 2 cycles NFock= 1 Conv=0.50D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055115 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259781 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795510 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142518 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069793 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221128 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858726 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839416 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856676 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.845515 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.638792 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.801861 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.633156 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.089197 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852235 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852406 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.543434 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821427 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.823312 Mulliken charges: 1 1 C -0.055115 2 C -0.259781 3 C 0.204490 4 C -0.142518 5 C -0.069793 6 C -0.221128 7 H 0.141274 8 H 0.160584 9 H 0.143324 10 H 0.154485 11 O -0.638792 12 S 1.198139 13 O -0.633156 14 C -0.089197 15 H 0.147765 16 H 0.147594 17 C -0.543434 18 H 0.178573 19 H 0.176688 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086159 2 C -0.099197 3 C 0.204490 4 C -0.142518 5 C 0.073530 6 C -0.066643 11 O -0.638792 12 S 1.198139 13 O -0.633156 14 C 0.206161 17 C -0.188174 APT charges: 1 1 C 0.118540 2 C -0.407755 3 C 0.488824 4 C -0.430065 5 C 0.039148 6 C -0.438941 7 H 0.172899 8 H 0.183922 9 H 0.161259 10 H 0.201001 11 O -0.536303 12 S 1.399850 13 O -0.835872 14 C 0.039285 15 H 0.185748 16 H 0.129424 17 C -0.885519 18 H 0.186814 19 H 0.227723 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291439 2 C -0.223833 3 C 0.488824 4 C -0.430065 5 C 0.200407 6 C -0.237939 11 O -0.536303 12 S 1.399850 13 O -0.835872 14 C 0.354457 17 C -0.470981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5582 Z= -0.3796 Tot= 2.9000 N-N= 3.373132867152D+02 E-N=-6.031433536593D+02 KE=-3.430468264955D+01 Exact polarizability: 159.968 -11.123 117.257 17.458 0.061 47.187 Approx polarizability: 127.260 -14.941 106.598 18.813 -1.834 37.924 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.5282 -1.5603 -0.6617 -0.2853 0.1127 0.5231 Low frequencies --- 1.0992 66.1113 95.9950 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2562929 37.4100511 41.2784229 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.5282 66.1113 95.9950 Red. masses -- 7.2536 7.5111 5.8470 Frc consts -- 0.5281 0.0193 0.0317 IR Inten -- 33.3290 3.0363 0.9189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 -0.02 -0.02 -0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 -0.02 0.06 0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 -0.05 0.01 -0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 -0.01 0.01 -0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.00 0.00 -0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 8 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 9 1 -0.05 0.01 -0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 10 1 0.00 -0.03 -0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 11 8 0.23 -0.06 -0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 12 16 0.12 0.04 -0.11 0.13 -0.06 0.00 0.13 0.10 0.00 13 8 0.02 -0.05 -0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 14 6 -0.31 0.10 0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 15 1 -0.39 0.14 0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 16 1 0.02 0.04 -0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 17 6 -0.20 -0.08 0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 18 1 0.04 0.06 -0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 19 1 -0.14 -0.06 0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7684 158.3004 218.2700 Red. masses -- 5.0010 13.1288 5.5499 Frc consts -- 0.0342 0.1938 0.1558 IR Inten -- 3.9402 6.9565 38.8000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 -0.05 0.05 -0.08 -0.02 0.01 -0.06 2 6 -0.13 -0.02 0.16 -0.07 0.05 -0.03 -0.03 -0.05 -0.09 3 6 -0.03 -0.08 0.08 -0.10 0.04 0.05 -0.05 -0.10 0.06 4 6 0.06 -0.06 0.06 -0.11 0.03 0.01 0.09 -0.09 -0.07 5 6 0.17 0.01 -0.11 -0.11 0.04 0.02 0.06 -0.03 0.03 6 6 0.14 0.07 -0.16 -0.09 0.05 -0.04 -0.03 0.02 0.10 7 1 -0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 0.05 -0.16 8 1 -0.27 -0.04 0.32 -0.07 0.05 -0.05 -0.02 -0.06 -0.21 9 1 0.29 0.02 -0.22 -0.12 0.04 0.06 0.09 -0.02 0.07 10 1 0.24 0.12 -0.33 -0.08 0.04 -0.04 -0.08 0.08 0.25 11 8 -0.16 -0.04 -0.10 -0.12 -0.22 0.12 0.04 0.13 -0.09 12 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 -0.01 0.13 0.06 13 8 0.03 0.25 0.04 0.47 0.23 -0.49 -0.04 0.00 -0.08 14 6 0.07 -0.10 0.12 -0.07 0.03 -0.05 0.18 -0.11 -0.22 15 1 0.11 -0.09 0.17 -0.04 0.01 -0.14 0.22 -0.13 -0.33 16 1 0.06 -0.16 0.12 -0.11 0.06 0.00 0.12 -0.06 -0.13 17 6 -0.03 -0.14 0.02 -0.11 0.04 0.13 -0.18 -0.13 0.32 18 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 -0.15 -0.08 0.22 19 1 -0.07 -0.15 -0.02 -0.16 0.04 0.20 -0.17 -0.13 0.37 7 8 9 A A A Frequencies -- 239.2750 291.7726 303.9991 Red. masses -- 3.7026 10.5424 10.8916 Frc consts -- 0.1249 0.5288 0.5930 IR Inten -- 8.2887 42.1314 109.5418 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 2 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 4 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 5 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 6 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 7 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 8 1 -0.22 0.00 0.38 0.04 0.00 -0.05 -0.10 -0.03 0.16 9 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 10 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 11 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 12 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 13 8 0.02 -0.06 0.02 0.00 0.31 0.11 0.01 0.22 -0.09 14 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 15 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 16 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 17 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 18 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 19 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0417 419.6453 436.5515 Red. masses -- 2.7378 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6111 4.4527 8.3242 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 0.03 0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 0.05 0.01 0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 0.07 0.15 5 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 0.02 0.01 0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.12 7 1 0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 8 1 0.04 0.03 -0.03 0.12 0.06 0.14 0.23 0.04 -0.29 9 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 10 1 0.01 0.01 0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 11 8 -0.05 -0.04 0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 12 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 -0.01 13 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 14 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 15 1 -0.29 0.14 -0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 16 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 0.11 -0.07 -0.06 17 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 18 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 19 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2577 489.3907 558.2131 Red. masses -- 2.8237 4.8021 6.7801 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6036 0.5120 1.3801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 8 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 9 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 10 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 11 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 12 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 13 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 14 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 0.12 0.08 0.09 15 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 16 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 17 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 18 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 19 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5417 712.6794 747.4754 Red. masses -- 1.4205 1.7285 1.1258 Frc consts -- 0.4190 0.5173 0.3706 IR Inten -- 21.3620 0.7014 7.5424 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 0.05 0.01 -0.09 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 -0.05 0.01 0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 5 6 -0.01 0.00 -0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 -0.03 0.00 0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.08 -0.01 -0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 8 1 -0.05 0.01 0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 9 1 0.17 0.00 -0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 10 1 0.02 -0.01 -0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 11 8 -0.01 0.00 0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 12 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.02 -0.07 0.01 0.01 -0.02 0.00 0.00 0.01 15 1 -0.31 0.08 0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 16 1 0.41 -0.08 -0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 17 6 -0.01 -0.01 0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 18 1 -0.02 0.03 -0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 1 -0.05 -0.02 0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 19 20 21 A A A Frequencies -- 813.7892 822.3764 855.4618 Red. masses -- 1.2854 5.2317 2.8850 Frc consts -- 0.5016 2.0846 1.2440 IR Inten -- 51.7110 5.3811 28.5919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 8 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 9 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 10 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 11 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 12 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 13 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 14 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 15 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 16 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 17 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 18 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 19 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 22 23 24 A A A Frequencies -- 893.3666 897.8440 945.4760 Red. masses -- 4.4480 1.6015 1.5383 Frc consts -- 2.0916 0.7606 0.8102 IR Inten -- 84.2780 16.4295 6.3029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 8 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 9 1 -0.25 0.07 0.09 0.22 0.00 -0.42 0.10 -0.04 -0.12 10 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 0.01 0.03 0.11 11 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 12 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 13 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 14 6 0.06 0.11 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 15 1 -0.05 0.17 0.30 0.03 0.06 0.10 0.23 0.12 0.20 16 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 17 6 0.10 -0.07 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 18 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 19 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6371 962.5816 985.6926 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0090 1.4712 3.7740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 8 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 9 1 -0.21 0.06 0.17 -0.23 -0.03 0.55 -0.13 -0.01 0.28 10 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 11 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 12 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 14 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 15 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 16 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 17 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 18 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 19 1 0.30 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5326 1058.0225 1106.3697 Red. masses -- 1.3832 1.2669 1.7929 Frc consts -- 0.8824 0.8356 1.2930 IR Inten -- 122.5265 19.8429 4.0101 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 -0.01 0.01 0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 0.02 0.00 -0.04 0.00 0.00 0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 -0.04 -0.02 0.03 -0.01 5 6 0.01 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.06 0.00 6 6 0.00 0.01 0.00 0.01 0.00 0.00 0.10 -0.13 0.05 7 1 0.01 -0.02 0.03 0.00 0.01 0.00 -0.07 0.29 -0.03 8 1 0.07 0.02 -0.07 -0.01 0.00 -0.01 -0.53 -0.07 -0.28 9 1 0.04 -0.01 -0.01 0.03 -0.01 -0.02 -0.49 -0.18 -0.27 10 1 0.01 0.02 0.00 0.01 0.04 0.02 0.04 -0.34 0.02 11 8 -0.03 0.05 0.01 -0.02 0.03 0.02 0.00 0.00 0.00 12 16 -0.03 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 13 8 0.07 -0.03 0.02 0.04 -0.02 0.01 -0.01 0.00 0.00 14 6 -0.01 -0.02 0.01 -0.08 0.01 0.09 0.01 -0.01 0.01 15 1 0.06 -0.04 -0.11 0.38 -0.10 -0.47 -0.05 -0.02 -0.02 16 1 0.07 -0.02 -0.10 0.43 -0.16 -0.56 0.02 0.05 0.01 17 6 -0.08 -0.01 0.09 0.02 0.01 -0.03 0.00 0.02 0.01 18 1 0.43 0.20 -0.55 -0.11 -0.06 0.15 0.06 -0.02 -0.02 19 1 0.31 0.08 -0.54 -0.11 -0.02 0.13 -0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9203 1178.5473 1194.4466 Red. masses -- 1.3700 11.5565 1.0587 Frc consts -- 1.0991 9.4574 0.8900 IR Inten -- 11.9793 266.7636 1.8176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 8 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 -0.24 -0.08 -0.12 9 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 10 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 0.14 0.63 0.08 11 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 12 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 13 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 14 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 15 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 0.00 -0.01 16 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 17 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 18 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 19 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 1271.4437 1301.9274 1322.5872 Red. masses -- 1.3234 1.1477 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0045 27.1082 23.0297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 0.03 0.02 0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 7 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 -0.08 0.14 -0.04 8 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 9 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 0.21 0.05 0.11 10 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 0.08 0.23 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 15 1 0.10 0.04 0.03 0.15 0.04 0.09 0.52 0.14 0.33 16 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 0.12 0.61 -0.01 17 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 18 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 19 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6743 1382.1771 1448.0932 Red. masses -- 1.9048 1.9546 6.5211 Frc consts -- 2.0747 2.2000 8.0568 IR Inten -- 7.2018 14.5264 16.7518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 8 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 9 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 10 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 11 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 15 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 16 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 17 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 18 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 19 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.7346 1651.0984 1658.8167 Red. masses -- 8.3360 9.6259 9.8552 Frc consts -- 12.1484 15.4610 15.9776 IR Inten -- 140.3111 98.4067 18.0958 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.04 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 8 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.04 9 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 10 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 11 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 12 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 15 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 16 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 17 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 0.18 -0.06 0.08 18 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 19 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 43 44 45 A A A Frequencies -- 1734.2767 2707.7550 2709.9354 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0371 4.7355 4.7332 IR Inten -- 48.6701 34.8063 63.6098 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.27 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.04 0.18 0.02 0.00 -0.01 0.00 -0.01 0.05 -0.01 9 1 -0.11 0.14 -0.05 0.01 -0.05 0.00 0.00 0.00 0.00 10 1 -0.09 0.25 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.02 0.01 0.05 -0.05 0.05 0.01 -0.01 0.01 15 1 -0.01 0.02 0.00 -0.03 0.59 -0.14 0.00 0.09 -0.02 16 1 0.01 0.01 -0.01 -0.59 0.08 -0.49 -0.08 0.01 -0.07 17 6 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.03 0.07 0.04 18 1 -0.02 0.01 0.01 0.07 0.06 0.07 -0.49 -0.40 -0.53 19 1 0.00 0.02 0.00 -0.02 0.07 0.00 0.16 -0.52 0.03 46 47 48 A A A Frequencies -- 2743.8975 2746.8369 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5791 50.1915 71.8242 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 8 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 9 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 10 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 16 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 19 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2195 2765.5648 2776.0098 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8426 4.7895 IR Inten -- 225.1488 209.4501 112.0091 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 2 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 0.01 -0.05 0.01 -0.03 0.01 0.00 0.00 7 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 -0.08 -0.08 -0.04 8 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 0.04 -0.17 0.02 9 1 -0.01 0.04 0.00 0.05 -0.30 0.03 -0.01 0.08 -0.01 10 1 -0.18 0.05 -0.09 0.65 -0.19 0.33 -0.11 0.03 -0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.05 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 15 1 0.07 -0.70 0.19 0.02 -0.21 0.06 -0.02 0.17 -0.05 16 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 0.10 -0.02 0.09 17 6 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.04 0.04 -0.03 18 1 0.03 0.03 0.04 0.09 0.09 0.10 0.29 0.28 0.33 19 1 0.03 -0.11 0.00 0.06 -0.23 0.00 0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.286252612.451113048.97454 X 0.99981 0.00228 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00497 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03315 0.02841 Rotational constants (GHZ): 2.01133 0.69082 0.59192 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.3 (Joules/Mol) 82.76777 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.12 155.05 227.76 314.04 (Kelvin) 344.26 419.80 437.39 500.75 603.78 628.10 644.94 704.12 803.14 1017.99 1025.39 1075.45 1170.86 1183.21 1230.82 1285.35 1291.80 1360.33 1374.95 1384.94 1418.19 1497.09 1522.26 1591.82 1678.94 1695.66 1718.54 1829.32 1873.18 1902.91 1956.27 1988.64 2083.48 2262.81 2375.56 2386.66 2495.23 3895.85 3898.99 3947.85 3952.08 3965.98 3972.77 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857327D-44 -44.066853 -101.467680 Total V=0 0.400192D+17 16.602269 38.228136 Vib (Bot) 0.104645D-57 -57.980280 -133.504529 Vib (Bot) 1 0.312123D+01 0.494326 1.138228 Vib (Bot) 2 0.213952D+01 0.330317 0.760583 Vib (Bot) 3 0.190137D+01 0.279067 0.642576 Vib (Bot) 4 0.127777D+01 0.106451 0.245112 Vib (Bot) 5 0.906889D+00 -0.042446 -0.097735 Vib (Bot) 6 0.819749D+00 -0.086319 -0.198757 Vib (Bot) 7 0.654784D+00 -0.183902 -0.423450 Vib (Bot) 8 0.624168D+00 -0.204698 -0.471335 Vib (Bot) 9 0.530780D+00 -0.275085 -0.633407 Vib (Bot) 10 0.418537D+00 -0.378266 -0.870991 Vib (Bot) 11 0.397077D+00 -0.401125 -0.923624 Vib (Bot) 12 0.383105D+00 -0.416683 -0.959447 Vib (Bot) 13 0.338981D+00 -0.469825 -1.081811 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276856 Vib (V=0) 0.488474D+03 2.688842 6.191286 Vib (V=0) 1 0.366103D+01 0.563603 1.297744 Vib (V=0) 2 0.269717D+01 0.430908 0.992203 Vib (V=0) 3 0.246602D+01 0.391996 0.902604 Vib (V=0) 4 0.187211D+01 0.272331 0.627066 Vib (V=0) 5 0.153559D+01 0.186275 0.428915 Vib (V=0) 6 0.146020D+01 0.164413 0.378575 Vib (V=0) 7 0.132386D+01 0.121841 0.280550 Vib (V=0) 8 0.129974D+01 0.113857 0.262165 Vib (V=0) 9 0.122920D+01 0.089621 0.206361 Vib (V=0) 10 0.115205D+01 0.061472 0.141546 Vib (V=0) 11 0.113849D+01 0.056329 0.129703 Vib (V=0) 12 0.112990D+01 0.053039 0.122126 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957002D+06 5.980913 13.771561 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000654 0.000000367 -0.000000375 2 6 0.000000983 0.000000089 0.000000101 3 6 -0.000005102 0.000000937 -0.000002561 4 6 0.000000220 -0.000000554 0.000000479 5 6 0.000000250 0.000000879 0.000000120 6 6 0.000000088 -0.000000577 -0.000000242 7 1 0.000000013 0.000000042 0.000000032 8 1 -0.000000028 -0.000000027 -0.000000038 9 1 -0.000000049 -0.000000004 0.000000140 10 1 -0.000000036 -0.000000012 -0.000000028 11 8 -0.000002218 0.000000266 0.000004011 12 16 0.000002551 0.000000924 -0.000011851 13 8 -0.000006805 -0.000001560 0.000006289 14 6 0.000000525 -0.000000107 0.000000362 15 1 0.000000901 -0.000000695 -0.000000455 16 1 -0.000000371 0.000000619 -0.000000754 17 6 0.000010154 -0.000000677 0.000002689 18 1 -0.000000683 0.000000492 0.000002236 19 1 0.000000260 -0.000000402 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011851 RMS 0.000002695 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 0.000014432 RMS 0.000003977 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 --- -0.04658 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02520 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06191 0.07601 0.07985 0.08865 Eigenvalues --- 0.09862 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13813 0.14800 0.14982 0.16397 Eigenvalues --- 0.19369 0.22337 0.25543 0.26235 0.26445 Eigenvalues --- 0.26658 0.27210 0.27428 0.27737 0.28040 Eigenvalues --- 0.30876 0.40265 0.41083 0.43440 0.45176 Eigenvalues --- 0.49209 0.62192 0.64062 0.67296 0.70976 Eigenvalues --- 0.92260 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D17 D30 1 -0.69501 0.31198 -0.28436 0.25508 -0.24060 R15 R13 A21 R7 R9 1 -0.16523 0.16031 -0.14717 0.12460 0.11187 Angle between quadratic step and forces= 65.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007794 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75784 0.00000 0.00000 0.00001 0.00001 2.75785 R7 2.59240 0.00001 0.00000 0.00000 0.00000 2.59240 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.58993 0.00000 0.00000 -0.00001 -0.00001 2.58993 R10 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R14 3.92597 -0.00001 0.00000 0.00005 0.00005 3.92602 R15 4.17110 0.00000 0.00000 0.00001 0.00001 4.17112 R16 2.69827 0.00000 0.00000 0.00000 0.00000 2.69828 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R19 2.05048 0.00000 0.00000 0.00000 0.00000 2.05049 R20 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A9 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11016 -0.00001 0.00000 0.00000 0.00000 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12823 -0.00001 0.00000 0.00000 0.00000 2.12823 A20 1.87622 0.00000 0.00000 0.00003 0.00003 1.87624 A21 2.24698 0.00000 0.00000 -0.00001 -0.00001 2.24697 A22 1.67306 -0.00001 0.00000 -0.00001 -0.00001 1.67305 A23 2.13121 0.00001 0.00000 0.00000 0.00000 2.13122 A24 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A25 1.72904 0.00000 0.00000 -0.00001 -0.00001 1.72903 A26 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A27 2.14665 0.00000 0.00000 0.00000 0.00000 2.14664 A28 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A29 1.94798 0.00000 0.00000 0.00000 0.00000 1.94797 D1 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D2 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D3 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D6 3.13480 0.00000 0.00000 0.00001 0.00001 3.13481 D7 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D8 -0.00595 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 -0.01003 0.00000 0.00000 -0.00001 -0.00001 -0.01004 D10 -3.02983 0.00000 0.00000 0.00000 0.00000 -3.02983 D11 -3.13210 0.00000 0.00000 -0.00001 -0.00001 -3.13211 D12 0.13130 0.00000 0.00000 0.00000 0.00000 0.13130 D13 -0.01410 0.00000 0.00000 0.00003 0.00003 -0.01407 D14 -3.02253 0.00000 0.00000 0.00004 0.00004 -3.02249 D15 3.00425 0.00000 0.00000 0.00002 0.00002 3.00427 D16 -0.00419 0.00000 0.00000 0.00003 0.00003 -0.00415 D17 -2.77222 0.00000 0.00000 -0.00003 -0.00003 -2.77225 D18 -0.03357 0.00000 0.00000 -0.00001 -0.00001 -0.03359 D19 0.49625 0.00000 0.00000 -0.00002 -0.00002 0.49622 D20 -3.04829 0.00000 0.00000 0.00000 0.00000 -3.04830 D21 0.02956 0.00000 0.00000 -0.00003 -0.00003 0.02953 D22 -3.12319 0.00000 0.00000 -0.00003 -0.00003 -3.12322 D23 3.03856 0.00000 0.00000 -0.00004 -0.00004 3.03852 D24 -0.11419 0.00000 0.00000 -0.00004 -0.00004 -0.11423 D25 1.07889 0.00000 0.00000 0.00000 0.00000 1.07889 D26 2.90383 0.00000 0.00000 -0.00002 -0.00002 2.90380 D27 -0.39430 0.00000 0.00000 0.00002 0.00002 -0.39428 D28 -1.92644 0.00000 0.00000 0.00001 0.00001 -1.92643 D29 -0.10150 0.00000 0.00000 -0.00001 -0.00001 -0.10151 D30 2.88355 0.00000 0.00000 0.00004 0.00004 2.88359 D31 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D32 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D33 3.13279 0.00000 0.00000 0.00001 0.00001 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -1.82075 0.00001 0.00000 0.00033 0.00033 -1.82042 D36 -1.33220 0.00001 0.00000 0.00035 0.00035 -1.33185 D37 -0.98850 0.00001 0.00000 0.00005 0.00005 -0.98845 D38 3.13255 0.00001 0.00000 0.00005 0.00005 3.13261 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000400 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-3.808218D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3718 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0877 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4539 -DE/DX = 0.0 ! ! R14 R(11,14) 2.0775 -DE/DX = 0.0 ! ! R15 R(11,16) 2.2073 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4279 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0838 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0839 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0851 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5297 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6459 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6095 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0022 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5121 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4942 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.612 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1581 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.9032 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4924 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6887 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.999 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.183 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.9392 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8777 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.9387 -DE/DX = 0.0 ! ! A20 A(12,11,16) 107.4993 -DE/DX = 0.0 ! ! A21 A(11,12,13) 128.7425 -DE/DX = 0.0 ! ! A22 A(4,14,11) 95.859 -DE/DX = 0.0 ! ! A23 A(4,14,15) 122.1094 -DE/DX = 0.0 ! ! A24 A(4,14,16) 124.0093 -DE/DX = 0.0 ! ! A25 A(11,14,15) 99.0667 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3444 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.9937 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.8321 -DE/DX = 0.0 ! ! A29 A(18,17,19) 111.6108 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1535 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9857 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8967 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2779 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6106 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7704 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3411 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5748 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.5962 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.4558 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.5228 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8078 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -173.1783 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 172.1307 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -0.2398 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -158.8364 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -1.9237 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 28.4329 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -174.6543 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6936 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.9458 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.0968 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -6.5426 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 61.8158 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) 166.377 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -22.5919 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -110.3769 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -5.8157 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.2153 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.171 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 178.945 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.4958 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.3882 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) -104.3211 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) -76.3293 -DE/DX = 0.0 ! ! D37 D(12,11,14,4) -56.6372 -DE/DX = 0.0 ! ! 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H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 14 16:17:49 2017.