Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8072. 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 07-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine, ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.12223 -1.31738 1.57289 C 0.22339 0.048 1.49958 C -0.7331 0.83503 0.69237 C -1.4355 0.08822 -0.3846 C -1.06117 -1.34086 -0.52632 C -0.54467 -2.04093 0.53638 H -0.44463 2.67669 1.73503 H 0.64376 -1.87969 2.34777 H 0.81388 0.60664 2.22735 C -0.95515 2.13233 0.95408 C -2.36601 0.63161 -1.18266 H -1.39258 -1.849 -1.43319 H -0.50188 -3.12547 0.53364 H -2.86829 0.08571 -1.96827 S 1.62751 0.02311 -0.44665 O 0.75607 -0.80804 -1.251 O 2.06324 1.37009 -0.56909 H -1.65544 2.74264 0.40309 H -2.68967 1.66032 -1.10859 Add virtual bond connecting atoms O16 and C5 Dist= 3.83D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3711 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4292 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4785 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0911 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4869 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3419 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4841 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3409 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3734 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0911 calculate D2E/DX2 analytically ! ! R12 R(5,16) 2.0277 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0802 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.08 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0805 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.081 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4482 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.421 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9872 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.0865 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 118.5257 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7688 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.941 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.2156 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.702 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.0105 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.2732 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.6998 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.735 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5585 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.7846 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.8222 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 90.4095 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.3308 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 94.2116 calculate D2E/DX2 analytically ! ! A18 A(12,5,16) 95.5982 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.5937 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.295 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.4805 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.3646 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.6476 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 112.9863 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.4071 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.5483 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 113.0445 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 132.8987 calculate D2E/DX2 analytically ! ! A29 A(5,16,15) 119.4469 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 23.2018 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -173.7944 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -164.1702 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -1.1663 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6689 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 171.7021 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -172.1465 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -1.1133 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -21.9411 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 156.7295 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 174.2867 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.0427 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.3122 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 177.7492 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.9494 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.888 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 1.5322 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -178.9502 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.9005 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) -0.383 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 24.5681 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -167.0649 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,16) -70.5808 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -154.5254 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) 13.8415 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,16) 110.3256 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 179.5621 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) -0.2988 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.4201 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 178.719 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -24.9335 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 164.238 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 167.2281 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -3.6005 calculate D2E/DX2 analytically ! ! D35 D(16,5,6,1) 68.0594 calculate D2E/DX2 analytically ! ! D36 D(16,5,6,13) -102.7691 calculate D2E/DX2 analytically ! ! D37 D(4,5,16,15) 58.3105 calculate D2E/DX2 analytically ! ! D38 D(6,5,16,15) -62.6026 calculate D2E/DX2 analytically ! ! D39 D(12,5,16,15) 175.3174 calculate D2E/DX2 analytically ! ! D40 D(17,15,16,5) -110.1786 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.122231 -1.317378 1.572890 2 6 0 0.223390 0.047997 1.499578 3 6 0 -0.733099 0.835027 0.692372 4 6 0 -1.435498 0.088220 -0.384601 5 6 0 -1.061173 -1.340861 -0.526324 6 6 0 -0.544671 -2.040932 0.536384 7 1 0 -0.444627 2.676686 1.735033 8 1 0 0.643764 -1.879692 2.347774 9 1 0 0.813878 0.606642 2.227346 10 6 0 -0.955147 2.132335 0.954079 11 6 0 -2.366012 0.631606 -1.182662 12 1 0 -1.392584 -1.848998 -1.433192 13 1 0 -0.501884 -3.125466 0.533640 14 1 0 -2.868287 0.085710 -1.968274 15 16 0 1.627514 0.023106 -0.446653 16 8 0 0.756074 -0.808044 -1.250998 17 8 0 2.063238 1.370091 -0.569086 18 1 0 -1.655442 2.742642 0.403088 19 1 0 -2.689667 1.660322 -1.108588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371079 0.000000 3 C 2.477852 1.478468 0.000000 4 C 2.869494 2.510709 1.486928 0.000000 5 C 2.409916 2.771878 2.515421 1.484074 0.000000 6 C 1.429207 2.425136 2.886343 2.484970 1.373398 7 H 4.037346 2.722442 2.135899 3.489245 4.651295 8 H 1.090247 2.147588 3.464940 3.957509 3.384906 9 H 2.146751 1.091058 2.191219 3.485788 3.858922 10 C 3.666632 2.455806 1.341940 2.490222 3.777026 11 C 4.193204 3.773594 2.494702 1.340905 2.454386 12 H 3.407905 3.848519 3.486679 2.203225 1.091076 13 H 2.176865 3.395574 3.970411 3.470242 2.149684 14 H 4.842695 4.646061 3.492784 2.135629 2.716613 15 S 2.853301 2.400000 2.743918 3.064332 3.015923 16 O 2.938626 2.929544 2.948560 2.521293 2.027667 17 O 3.946905 3.067954 3.114012 3.730735 4.136790 18 H 4.583920 3.463151 2.138550 2.777550 4.229889 19 H 4.895283 4.229423 2.784372 2.137429 3.463831 6 7 8 9 10 6 C 0.000000 7 H 4.868541 0.000000 8 H 2.172443 4.724471 0.000000 9 H 3.422668 2.472102 2.495055 0.000000 10 C 4.214157 1.080203 4.538200 2.660526 0.000000 11 C 3.662630 4.048088 5.275353 4.662669 2.967893 12 H 2.152911 5.605184 4.294573 4.929318 4.662770 13 H 1.085381 5.925503 2.481037 4.304474 5.294024 14 H 4.024315 5.128525 5.901320 5.606508 4.048324 15 S 3.153570 4.011859 3.520970 2.855309 3.616771 16 O 2.531143 4.743565 3.756621 3.755470 4.054192 17 O 4.433772 3.647676 4.591739 3.156547 3.465789 18 H 4.912653 1.801250 5.516713 3.740047 1.080036 19 H 4.583255 3.762895 5.965727 4.951113 2.736047 11 12 13 14 15 11 C 0.000000 12 H 2.676513 0.000000 13 H 4.531695 2.508216 0.000000 14 H 1.080495 2.491407 4.708618 0.000000 15 S 4.106121 3.687686 3.925406 4.746733 0.000000 16 O 3.438704 2.394475 3.183997 3.801220 1.448167 17 O 4.532118 4.801241 5.292059 5.284629 1.420990 18 H 2.734225 4.952189 5.981842 3.762132 4.346923 19 H 1.080970 3.755412 5.512447 1.802878 4.664406 16 17 18 19 16 O 0.000000 17 O 2.630200 0.000000 18 H 4.599867 4.081372 0.000000 19 H 4.241019 4.792223 2.127487 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 0.122231 -1.317378 1.572890 2 6 0 0.223390 0.047997 1.499578 3 6 0 -0.733099 0.835027 0.692372 4 6 0 -1.435498 0.088220 -0.384601 5 6 0 -1.061173 -1.340861 -0.526324 6 6 0 -0.544671 -2.040932 0.536384 7 1 0 -0.444628 2.676686 1.735033 8 1 0 0.643764 -1.879692 2.347774 9 1 0 0.813878 0.606642 2.227346 10 6 0 -0.955147 2.132335 0.954079 11 6 0 -2.366012 0.631605 -1.182662 12 1 0 -1.392584 -1.848998 -1.433192 13 1 0 -0.501883 -3.125466 0.533640 14 1 0 -2.868287 0.085709 -1.968274 15 16 0 1.627514 0.023106 -0.446653 16 8 0 0.756074 -0.808044 -1.250998 17 8 0 2.063238 1.370091 -0.569086 18 1 0 -1.655443 2.742642 0.403088 19 1 0 -2.689667 1.660321 -1.108588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2944730 1.0806588 0.9239310 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 348.5106157879 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) = 0.773872676109E-02 A.U. after 20 cycles NFock= 19 Conv=0.39D-08 -V/T= 1.0002 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=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.13D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.03D-04 Max=4.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.55D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.16D-05 Max=2.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.85D-06 Max=8.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.09D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.87D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.28D-07 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.38D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.91D-09 Max=4.10D-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 -- -1.17257 -1.10800 -1.07972 -1.01429 -0.99063 Alpha occ. eigenvalues -- -0.90085 -0.84473 -0.77013 -0.74265 -0.71741 Alpha occ. eigenvalues -- -0.63225 -0.60640 -0.59795 -0.58232 -0.54360 Alpha occ. eigenvalues -- -0.53860 -0.52641 -0.52208 -0.50947 -0.48987 Alpha occ. eigenvalues -- -0.47341 -0.45272 -0.44109 -0.43344 -0.42693 Alpha occ. eigenvalues -- -0.40178 -0.37366 -0.34698 -0.31160 Alpha virt. eigenvalues -- -0.03085 -0.01258 0.02291 0.02986 0.04347 Alpha virt. eigenvalues -- 0.08712 0.10609 0.13674 0.13867 0.15263 Alpha virt. eigenvalues -- 0.16573 0.17875 0.19100 0.19703 0.20786 Alpha virt. eigenvalues -- 0.21251 0.21372 0.21601 0.21988 0.22404 Alpha virt. eigenvalues -- 0.22700 0.22777 0.23801 0.28767 0.29702 Alpha virt. eigenvalues -- 0.30183 0.30975 0.33829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.032393 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.303754 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.945769 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.998791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.938714 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.301258 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839606 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.834682 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.350167 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.331372 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854218 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837365 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842583 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.836776 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.606336 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.604002 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840569 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.840214 Mulliken charges: 1 1 C -0.032393 2 C -0.303754 3 C 0.054231 4 C 0.001209 5 C 0.061286 6 C -0.301258 7 H 0.160394 8 H 0.138570 9 H 0.165318 10 C -0.350167 11 C -0.331372 12 H 0.145782 13 H 0.162635 14 H 0.157417 15 S 1.163224 16 O -0.606336 17 O -0.604002 18 H 0.159431 19 H 0.159786 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.106177 2 C -0.138436 3 C 0.054231 4 C 0.001209 5 C 0.207068 6 C -0.138623 10 C -0.030342 11 C -0.014169 15 S 1.163224 16 O -0.606336 17 O -0.604002 APT charges: 1 1 C -0.032393 2 C -0.303754 3 C 0.054231 4 C 0.001209 5 C 0.061286 6 C -0.301258 7 H 0.160394 8 H 0.138570 9 H 0.165318 10 C -0.350167 11 C -0.331372 12 H 0.145782 13 H 0.162635 14 H 0.157417 15 S 1.163224 16 O -0.606336 17 O -0.604002 18 H 0.159431 19 H 0.159786 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.106177 2 C -0.138436 3 C 0.054231 4 C 0.001209 5 C 0.207068 6 C -0.138623 10 C -0.030342 11 C -0.014169 15 S 1.163224 16 O -0.606336 17 O -0.604002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5555 Y= -0.8982 Z= 1.5144 Tot= 1.8462 N-N= 3.485106157879D+02 E-N=-6.253593307114D+02 KE=-3.454339747598D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.008 17.496 121.082 24.055 4.929 70.640 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 -0.000010363 -0.000054300 0.000019024 2 6 -0.003826667 0.000101249 0.005306395 3 6 -0.000010397 0.000022858 0.000010735 4 6 -0.000010043 -0.000003455 -0.000017848 5 6 -0.009036047 -0.002650027 0.003616743 6 6 0.000007502 -0.000031693 0.000003306 7 1 0.000010038 0.000003027 -0.000001341 8 1 0.000000445 -0.000005045 -0.000006216 9 1 0.000014344 0.000021789 0.000009735 10 6 -0.000023648 -0.000001465 0.000014578 11 6 -0.000007257 0.000010385 0.000003716 12 1 0.000006814 -0.000000691 -0.000022918 13 1 -0.000001489 0.000012908 0.000004798 14 1 -0.000000091 -0.000002399 -0.000001271 15 16 0.003853118 -0.000015079 -0.005338606 16 8 0.009031558 0.002639818 -0.003601988 17 8 -0.000010228 -0.000048083 0.000010653 18 1 0.000006015 0.000000648 -0.000006291 19 1 0.000006397 -0.000000448 -0.000003204 ------------------------------------------------------------------- Cartesian Forces: Max 0.009036047 RMS 0.002253401 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017804620 RMS 0.003123118 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01974 0.00170 0.00669 0.01046 0.01184 Eigenvalues --- 0.01684 0.01818 0.01931 0.01992 0.02091 Eigenvalues --- 0.02332 0.02855 0.03456 0.04003 0.04440 Eigenvalues --- 0.04536 0.06577 0.07853 0.08083 0.08539 Eigenvalues --- 0.08596 0.10178 0.10474 0.10685 0.10806 Eigenvalues --- 0.10933 0.13704 0.14417 0.14894 0.15637 Eigenvalues --- 0.17932 0.18884 0.26030 0.26386 0.26848 Eigenvalues --- 0.26900 0.27288 0.27932 0.27991 0.28056 Eigenvalues --- 0.31539 0.36972 0.37469 0.39311 0.45930 Eigenvalues --- 0.50312 0.57982 0.61026 0.72878 0.75599 Eigenvalues --- 0.77284 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D21 1 -0.76349 -0.22125 0.21593 -0.20826 0.18665 D3 D10 D32 D24 R18 1 0.18516 -0.18513 -0.16904 0.15535 0.12652 RFO step: Lambda0=6.371452115D-03 Lambda=-2.15493067D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.05339465 RMS(Int)= 0.00809215 Iteration 2 RMS(Cart)= 0.01163794 RMS(Int)= 0.00078639 Iteration 3 RMS(Cart)= 0.00002513 RMS(Int)= 0.00078624 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59096 -0.00007 0.00000 0.02789 0.02795 2.61891 R2 2.70081 0.00088 0.00000 -0.03517 -0.03514 2.66567 R3 2.06027 0.00000 0.00000 0.00053 0.00053 2.06080 R4 2.79390 0.00050 0.00000 0.00159 0.00158 2.79548 R5 2.06180 0.00003 0.00000 -0.00157 -0.00157 2.06023 R6 2.80989 0.00124 0.00000 0.00014 0.00011 2.81000 R7 2.53590 0.00000 0.00000 -0.00128 -0.00128 2.53462 R8 2.80449 0.00065 0.00000 0.00890 0.00888 2.81338 R9 2.53394 0.00000 0.00000 -0.00196 -0.00196 2.53198 R10 2.59535 0.00105 0.00000 0.03527 0.03524 2.63059 R11 2.06183 0.00002 0.00000 0.00021 0.00021 2.06204 R12 3.83174 0.01541 0.00000 -0.26953 -0.26953 3.56220 R13 2.05107 -0.00001 0.00000 -0.00195 -0.00195 2.04912 R14 2.04129 0.00001 0.00000 -0.00044 -0.00044 2.04085 R15 2.04097 0.00000 0.00000 -0.00095 -0.00095 2.04002 R16 2.04184 0.00000 0.00000 0.00021 0.00021 2.04205 R17 2.04274 0.00000 0.00000 0.00120 0.00120 2.04394 R18 2.73664 -0.00068 0.00000 0.04007 0.04007 2.77670 R19 2.68528 -0.00005 0.00000 0.00941 0.00941 2.69469 A1 2.09417 0.00028 0.00000 -0.00515 -0.00685 2.08732 A2 2.11336 -0.00001 0.00000 -0.01025 -0.00944 2.10392 A3 2.06866 -0.00013 0.00000 0.01420 0.01502 2.08368 A4 2.10781 -0.00083 0.00000 -0.02235 -0.02570 2.08211 A5 2.11082 0.00055 0.00000 -0.00694 -0.00798 2.10284 A6 2.02834 0.00045 0.00000 0.00161 0.00041 2.02875 A7 2.01938 0.00062 0.00000 -0.00967 -0.01131 2.00807 A8 2.11203 -0.00033 0.00000 0.00788 0.00870 2.12073 A9 2.15152 -0.00031 0.00000 0.00187 0.00268 2.15421 A10 2.01934 0.00093 0.00000 -0.00909 -0.01073 2.00861 A11 2.15958 -0.00053 0.00000 0.00726 0.00807 2.16765 A12 2.10414 -0.00042 0.00000 0.00187 0.00269 2.10684 A13 2.10809 -0.00238 0.00000 -0.02796 -0.03167 2.07642 A14 2.03893 0.00120 0.00000 0.00960 0.00834 2.04727 A15 1.57794 0.00382 0.00000 0.06851 0.06941 1.64735 A16 2.11762 0.00072 0.00000 -0.00216 -0.00307 2.11455 A17 1.64430 0.00464 0.00000 0.03778 0.03889 1.68319 A18 1.66850 -0.00640 0.00000 -0.00702 -0.00747 1.66103 A19 2.06985 0.00161 0.00000 -0.01198 -0.01383 2.05603 A20 2.08209 -0.00034 0.00000 0.01955 0.02033 2.10242 A21 2.12023 -0.00102 0.00000 -0.01037 -0.00953 2.11071 A22 2.15312 0.00000 0.00000 -0.00130 -0.00130 2.15182 A23 2.15806 0.00000 0.00000 0.00072 0.00072 2.15878 A24 1.97198 0.00000 0.00000 0.00057 0.00056 1.97255 A25 2.15386 0.00000 0.00000 0.00200 0.00200 2.15586 A26 2.15633 0.00000 0.00000 -0.00259 -0.00259 2.15373 A27 1.97300 0.00000 0.00000 0.00060 0.00060 1.97360 A28 2.31952 0.00002 0.00000 -0.03719 -0.03719 2.28233 A29 2.08474 0.01780 0.00000 0.02750 0.02750 2.11224 D1 0.40495 -0.00133 0.00000 0.10762 0.10719 0.51213 D2 -3.03328 -0.00057 0.00000 -0.00279 -0.00254 -3.03582 D3 -2.86531 0.00000 0.00000 0.09765 0.09726 -2.76805 D4 -0.02036 0.00076 0.00000 -0.01276 -0.01246 -0.03282 D5 0.01167 0.00086 0.00000 0.01975 0.01976 0.03144 D6 2.99677 0.00252 0.00000 -0.00105 -0.00127 2.99549 D7 -3.00452 -0.00044 0.00000 0.03122 0.03134 -2.97318 D8 -0.01943 0.00122 0.00000 0.01042 0.01030 -0.00913 D9 -0.38294 0.00149 0.00000 -0.11761 -0.11719 -0.50013 D10 2.73545 0.00033 0.00000 -0.11371 -0.11346 2.62198 D11 3.04188 0.00074 0.00000 -0.01103 -0.01087 3.03101 D12 -0.12292 -0.00042 0.00000 -0.00714 -0.00714 -0.13006 D13 -0.02290 -0.00126 0.00000 0.01001 0.00992 -0.01298 D14 3.10231 -0.00253 0.00000 0.01270 0.01247 3.11477 D15 -3.14071 -0.00006 0.00000 0.00593 0.00603 -3.13468 D16 -0.01550 -0.00133 0.00000 0.00862 0.00858 -0.00692 D17 0.02674 0.00063 0.00000 -0.00424 -0.00415 0.02260 D18 -3.12327 0.00061 0.00000 -0.00555 -0.00545 -3.12872 D19 -3.13986 -0.00061 0.00000 -0.00019 -0.00028 -3.14014 D20 -0.00668 -0.00063 0.00000 -0.00150 -0.00159 -0.00827 D21 0.42879 0.00027 0.00000 0.11155 0.11067 0.53947 D22 -2.91583 -0.00211 0.00000 0.00054 0.00006 -2.91577 D23 -1.23187 -0.00728 0.00000 0.02820 0.02866 -1.20321 D24 -2.69698 0.00149 0.00000 0.10889 0.10817 -2.58881 D25 0.24158 -0.00088 0.00000 -0.00212 -0.00245 0.23913 D26 1.92555 -0.00605 0.00000 0.02554 0.02615 1.95170 D27 3.13395 0.00066 0.00000 -0.00035 -0.00027 3.13368 D28 -0.00521 0.00066 0.00000 -0.00198 -0.00191 -0.00712 D29 -0.02479 -0.00066 0.00000 0.00237 0.00230 -0.02249 D30 3.11924 -0.00065 0.00000 0.00074 0.00066 3.11990 D31 -0.43517 -0.00019 0.00000 -0.13013 -0.12940 -0.56457 D32 2.86649 -0.00196 0.00000 -0.11165 -0.11105 2.75545 D33 2.91868 0.00226 0.00000 -0.01526 -0.01553 2.90315 D34 -0.06284 0.00049 0.00000 0.00323 0.00282 -0.06002 D35 1.18786 0.00680 0.00000 -0.03031 -0.03060 1.15726 D36 -1.79366 0.00503 0.00000 -0.01183 -0.01225 -1.80591 D37 1.01771 -0.00148 0.00000 -0.07049 -0.06997 0.94774 D38 -1.09262 0.00032 0.00000 -0.05057 -0.05117 -1.14379 D39 3.05987 -0.00021 0.00000 -0.05345 -0.05338 3.00649 D40 -1.92298 0.00000 0.00000 0.10863 0.10863 -1.81435 Item Value Threshold Converged? Maximum Force 0.017805 0.000450 NO RMS Force 0.003123 0.000300 NO Maximum Displacement 0.176326 0.001800 NO RMS Displacement 0.055732 0.001200 NO Predicted change in Energy= 2.638958D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.104975 -1.313665 1.573038 2 6 0 0.278034 0.055858 1.450222 3 6 0 -0.712980 0.845096 0.686451 4 6 0 -1.405513 0.103723 -0.400698 5 6 0 -0.983470 -1.314399 -0.565799 6 6 0 -0.559201 -2.026192 0.552744 7 1 0 -0.463482 2.664029 1.774885 8 1 0 0.586803 -1.862793 2.382700 9 1 0 0.873371 0.605695 2.179502 10 6 0 -0.968760 2.127306 0.985606 11 6 0 -2.355521 0.630705 -1.184926 12 1 0 -1.299276 -1.827899 -1.475341 13 1 0 -0.584672 -3.110155 0.566334 14 1 0 -2.846868 0.083742 -1.976837 15 16 0 1.626448 0.004678 -0.440249 16 8 0 0.735973 -0.879673 -1.204463 17 8 0 1.976944 1.372264 -0.640887 18 1 0 -1.692010 2.732098 0.459745 19 1 0 -2.708796 1.648595 -1.090223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385867 0.000000 3 C 2.472921 1.479307 0.000000 4 C 2.861154 2.502503 1.486987 0.000000 5 C 2.399862 2.744692 2.510919 1.488775 0.000000 6 C 1.410611 2.416891 2.878510 2.482305 1.392046 7 H 4.023175 2.730898 2.134351 3.489376 4.645113 8 H 1.090528 2.155476 3.449545 3.947634 3.385283 9 H 2.154571 1.090228 2.191580 3.478896 3.830313 10 C 3.652160 2.461963 1.341261 2.491482 3.775237 11 C 4.176241 3.769624 2.499192 1.339865 2.459527 12 H 3.395435 3.820388 3.487405 2.212986 1.091184 13 H 2.171737 3.398405 3.959154 3.455133 2.159977 14 H 4.823665 4.637943 3.496604 2.135911 2.723615 15 S 2.847145 2.322654 2.729227 3.033836 2.927013 16 O 2.881150 2.851715 2.941063 2.489793 1.885037 17 O 3.952208 2.998658 3.045557 3.620483 3.998481 18 H 4.564732 3.467618 2.137913 2.780431 4.234136 19 H 4.877013 4.232236 2.790245 2.135561 3.468589 6 7 8 9 10 6 C 0.000000 7 H 4.847779 0.000000 8 H 2.165355 4.686647 0.000000 9 H 3.409609 2.487495 2.493360 0.000000 10 C 4.196029 1.079971 4.504724 2.670980 0.000000 11 C 3.647652 4.058904 5.253833 4.663234 2.978949 12 H 2.167986 5.607133 4.294531 4.899046 4.670027 13 H 1.084347 5.900549 2.495486 4.305315 5.268236 14 H 4.010490 5.139438 5.880872 5.602478 4.059497 15 S 3.144444 4.043114 3.540812 2.791315 3.643312 16 O 2.465717 4.782576 3.722435 3.698164 4.091998 17 O 4.405257 3.668827 4.641138 3.124115 3.448585 18 H 4.892160 1.800974 5.477570 3.749711 1.079534 19 H 4.563350 3.779072 5.937341 4.960914 2.750628 11 12 13 14 15 11 C 0.000000 12 H 2.691603 0.000000 13 H 4.494090 2.514613 0.000000 14 H 1.080607 2.510161 4.667572 0.000000 15 S 4.099090 3.604111 3.950246 4.730530 0.000000 16 O 3.440779 2.261581 3.139248 3.789655 1.469369 17 O 4.429011 4.655209 5.302012 5.168579 1.425971 18 H 2.749735 4.969142 5.947224 3.779473 4.388733 19 H 1.081607 3.771084 5.468252 1.803860 4.681803 16 17 18 19 16 O 0.000000 17 O 2.632269 0.000000 18 H 4.659354 4.064697 0.000000 19 H 4.274532 4.715339 2.147145 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 0.201797 -1.283528 1.589239 2 6 0 0.262575 0.094574 1.455939 3 6 0 -0.784758 0.793610 0.679543 4 6 0 -1.406693 -0.010752 -0.405504 5 6 0 -0.868462 -1.390637 -0.556084 6 6 0 -0.394698 -2.056283 0.570972 7 1 0 -0.692891 2.635438 1.754106 8 1 0 0.721641 -1.784772 2.406410 9 1 0 0.805795 0.697237 2.184161 10 6 0 -1.147031 2.052775 0.966325 11 6 0 -2.391477 0.430133 -1.199898 12 1 0 -1.134872 -1.935530 -1.463167 13 1 0 -0.331117 -3.138529 0.593541 14 1 0 -2.830874 -0.161611 -1.990140 15 16 0 1.623353 0.139491 -0.425812 16 8 0 0.813719 -0.821082 -1.187939 17 8 0 1.861648 1.529635 -0.635835 18 1 0 -1.913963 2.591886 0.431005 19 1 0 -2.827817 1.416250 -1.115922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951411 1.1050644 0.9397982 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 349.8605101680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999135 0.007196 0.001434 -0.040941 Ang= 4.77 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) = 0.958915489394E-02 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0003 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 -0.000890252 -0.005139737 -0.001828848 2 6 0.001461647 0.004066084 -0.000882457 3 6 -0.000431757 0.000354099 -0.000033487 4 6 -0.000847496 0.001012503 -0.000644159 5 6 0.000023633 0.002740943 -0.003494040 6 6 0.003621264 -0.001875537 0.005172833 7 1 -0.000015882 -0.000021982 -0.000001984 8 1 -0.000340891 -0.000010171 0.000101859 9 1 -0.000002351 0.000057515 0.000181118 10 6 0.000019594 -0.000097444 -0.000161904 11 6 0.000151260 -0.000034093 0.000184571 12 1 -0.000787525 -0.000419731 -0.000201026 13 1 -0.000276876 -0.000019879 0.000340133 14 1 -0.000001892 -0.000001251 0.000012579 15 16 0.001573665 0.001897373 0.004395417 16 8 -0.003451786 -0.003062548 -0.003182726 17 8 0.000101006 0.000523857 0.000103294 18 1 0.000058188 0.000015319 -0.000037676 19 1 0.000036452 0.000014680 -0.000023497 ------------------------------------------------------------------- Cartesian Forces: Max 0.005172833 RMS 0.001747150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006516872 RMS 0.001280844 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.04367 0.00174 0.00776 0.01066 0.01268 Eigenvalues --- 0.01689 0.01818 0.01931 0.01990 0.02106 Eigenvalues --- 0.02335 0.02852 0.03456 0.04095 0.04440 Eigenvalues --- 0.04548 0.06569 0.07843 0.08111 0.08539 Eigenvalues --- 0.08595 0.10162 0.10446 0.10684 0.10802 Eigenvalues --- 0.10911 0.13667 0.14415 0.14893 0.15620 Eigenvalues --- 0.17928 0.18856 0.26029 0.26387 0.26848 Eigenvalues --- 0.26900 0.27286 0.27932 0.27986 0.28055 Eigenvalues --- 0.31496 0.36930 0.37432 0.39307 0.45922 Eigenvalues --- 0.50313 0.57913 0.60969 0.72881 0.75599 Eigenvalues --- 0.77285 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D3 1 -0.76292 -0.21254 0.20533 -0.19041 0.18276 D10 D21 D32 R18 D24 1 -0.17495 0.16724 -0.16374 0.16000 0.13991 RFO step: Lambda0=4.064370757D-04 Lambda=-4.98542713D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01801183 RMS(Int)= 0.00028912 Iteration 2 RMS(Cart)= 0.00045772 RMS(Int)= 0.00004116 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00004116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61891 0.00441 0.00000 0.00127 0.00127 2.62018 R2 2.66567 -0.00234 0.00000 0.00019 0.00019 2.66586 R3 2.06080 -0.00007 0.00000 -0.00020 -0.00020 2.06060 R4 2.79548 0.00063 0.00000 0.00016 0.00017 2.79565 R5 2.06023 0.00015 0.00000 0.00039 0.00039 2.06063 R6 2.81000 -0.00005 0.00000 0.00012 0.00012 2.81011 R7 2.53462 -0.00016 0.00000 0.00017 0.00017 2.53479 R8 2.81338 0.00090 0.00000 -0.00191 -0.00192 2.81146 R9 2.53198 -0.00024 0.00000 0.00014 0.00014 2.53212 R10 2.63059 0.00483 0.00000 0.00013 0.00013 2.63071 R11 2.06204 0.00059 0.00000 0.00126 0.00126 2.06330 R12 3.56220 -0.00221 0.00000 0.07287 0.07287 3.63508 R13 2.04912 0.00003 0.00000 0.00006 0.00006 2.04918 R14 2.04085 -0.00002 0.00000 0.00014 0.00014 2.04099 R15 2.04002 -0.00001 0.00000 0.00015 0.00015 2.04017 R16 2.04205 -0.00001 0.00000 -0.00001 -0.00001 2.04205 R17 2.04394 0.00000 0.00000 -0.00014 -0.00014 2.04380 R18 2.77670 0.00481 0.00000 0.00168 0.00168 2.77838 R19 2.69469 0.00051 0.00000 0.00035 0.00035 2.69505 A1 2.08732 0.00015 0.00000 0.00259 0.00248 2.08980 A2 2.10392 0.00001 0.00000 -0.00071 -0.00068 2.10324 A3 2.08368 -0.00014 0.00000 -0.00059 -0.00056 2.08313 A4 2.08211 0.00025 0.00000 0.00599 0.00584 2.08796 A5 2.10284 -0.00015 0.00000 0.00006 0.00005 2.10289 A6 2.02875 -0.00011 0.00000 0.00038 0.00037 2.02912 A7 2.00807 0.00011 0.00000 0.00372 0.00362 2.01170 A8 2.12073 0.00007 0.00000 -0.00218 -0.00213 2.11860 A9 2.15421 -0.00017 0.00000 -0.00152 -0.00147 2.15274 A10 2.00861 -0.00022 0.00000 0.00156 0.00144 2.01005 A11 2.16765 0.00001 0.00000 -0.00149 -0.00143 2.16622 A12 2.10684 0.00021 0.00000 -0.00009 -0.00003 2.10680 A13 2.07642 0.00081 0.00000 0.00991 0.00975 2.08617 A14 2.04727 -0.00066 0.00000 -0.00227 -0.00226 2.04502 A15 1.64735 -0.00043 0.00000 -0.01607 -0.01601 1.63134 A16 2.11455 -0.00001 0.00000 -0.00281 -0.00281 2.11174 A17 1.68319 -0.00186 0.00000 -0.00816 -0.00809 1.67510 A18 1.66103 0.00186 0.00000 0.00890 0.00887 1.66990 A19 2.05603 -0.00092 0.00000 0.00271 0.00255 2.05858 A20 2.10242 0.00020 0.00000 -0.00117 -0.00117 2.10125 A21 2.11071 0.00071 0.00000 0.00137 0.00137 2.11208 A22 2.15182 -0.00001 0.00000 0.00011 0.00011 2.15193 A23 2.15878 0.00001 0.00000 -0.00002 -0.00002 2.15876 A24 1.97255 0.00000 0.00000 -0.00010 -0.00010 1.97245 A25 2.15586 0.00000 0.00000 -0.00027 -0.00027 2.15559 A26 2.15373 -0.00001 0.00000 0.00029 0.00029 2.15402 A27 1.97360 0.00001 0.00000 -0.00003 -0.00003 1.97357 A28 2.28233 0.00034 0.00000 -0.00026 -0.00026 2.28207 A29 2.11224 -0.00652 0.00000 -0.01799 -0.01799 2.09425 D1 0.51213 -0.00005 0.00000 -0.02248 -0.02250 0.48964 D2 -3.03582 -0.00010 0.00000 -0.00447 -0.00448 -3.04030 D3 -2.76805 0.00007 0.00000 -0.01170 -0.01171 -2.77975 D4 -0.03282 0.00002 0.00000 0.00631 0.00632 -0.02650 D5 0.03144 -0.00014 0.00000 -0.00772 -0.00771 0.02373 D6 2.99549 -0.00011 0.00000 0.01061 0.01062 3.00611 D7 -2.97318 -0.00028 0.00000 -0.01837 -0.01836 -2.99154 D8 -0.00913 -0.00024 0.00000 -0.00003 -0.00003 -0.00916 D9 -0.50013 -0.00019 0.00000 0.02597 0.02598 -0.47415 D10 2.62198 0.00015 0.00000 0.02733 0.02734 2.64933 D11 3.03101 -0.00013 0.00000 0.00884 0.00884 3.03985 D12 -0.13006 0.00021 0.00000 0.01021 0.01020 -0.11986 D13 -0.01298 0.00041 0.00000 -0.00159 -0.00159 -0.01457 D14 3.11477 0.00066 0.00000 -0.00335 -0.00336 3.11142 D15 -3.13468 0.00007 0.00000 -0.00298 -0.00298 -3.13766 D16 -0.00692 0.00032 0.00000 -0.00474 -0.00474 -0.01166 D17 0.02260 -0.00020 0.00000 -0.00105 -0.00104 0.02155 D18 -3.12872 -0.00024 0.00000 -0.00204 -0.00204 -3.13076 D19 -3.14014 0.00017 0.00000 0.00049 0.00049 -3.13965 D20 -0.00827 0.00012 0.00000 -0.00050 -0.00051 -0.00878 D21 0.53947 -0.00026 0.00000 -0.02617 -0.02622 0.51325 D22 -2.91577 0.00022 0.00000 -0.01042 -0.01043 -2.92620 D23 -1.20321 0.00200 0.00000 -0.00921 -0.00918 -1.21238 D24 -2.58881 -0.00050 0.00000 -0.02446 -0.02451 -2.61332 D25 0.23913 -0.00002 0.00000 -0.00871 -0.00872 0.23041 D26 1.95170 0.00176 0.00000 -0.00750 -0.00746 1.94423 D27 3.13368 -0.00012 0.00000 0.00058 0.00058 3.13426 D28 -0.00712 -0.00009 0.00000 0.00218 0.00218 -0.00494 D29 -0.02249 0.00014 0.00000 -0.00126 -0.00127 -0.02375 D30 3.11990 0.00017 0.00000 0.00033 0.00033 3.12023 D31 -0.56457 0.00026 0.00000 0.03160 0.03165 -0.53292 D32 2.75545 0.00027 0.00000 0.01344 0.01348 2.76893 D33 2.90315 -0.00013 0.00000 0.01500 0.01502 2.91817 D34 -0.06002 -0.00011 0.00000 -0.00315 -0.00315 -0.06318 D35 1.15726 -0.00116 0.00000 0.01022 0.01021 1.16746 D36 -1.80591 -0.00114 0.00000 -0.00794 -0.00797 -1.81388 D37 0.94774 0.00112 0.00000 0.03899 0.03903 0.98677 D38 -1.14379 0.00066 0.00000 0.03295 0.03292 -1.11087 D39 3.00649 0.00064 0.00000 0.03559 0.03558 3.04207 D40 -1.81435 0.00026 0.00000 -0.03017 -0.03017 -1.84451 Item Value Threshold Converged? Maximum Force 0.006517 0.000450 NO RMS Force 0.001281 0.000300 NO Maximum Displacement 0.087377 0.001800 NO RMS Displacement 0.018007 0.001200 NO Predicted change in Energy=-4.612204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114659 -1.316154 1.567404 2 6 0 0.269487 0.057177 1.455650 3 6 0 -0.717650 0.844175 0.684416 4 6 0 -1.414436 0.101320 -0.399083 5 6 0 -1.001151 -1.318852 -0.559527 6 6 0 -0.548167 -2.030878 0.547631 7 1 0 -0.458180 2.669382 1.760350 8 1 0 0.601983 -1.864304 2.374290 9 1 0 0.860314 0.608672 2.187653 10 6 0 -0.965954 2.130062 0.974350 11 6 0 -2.363508 0.630580 -1.183039 12 1 0 -1.330596 -1.834904 -1.463570 13 1 0 -0.566254 -3.115034 0.560305 14 1 0 -2.859004 0.083375 -1.972187 15 16 0 1.632624 -0.001253 -0.430940 16 8 0 0.742540 -0.857804 -1.228265 17 8 0 2.000516 1.366876 -0.594649 18 1 0 -1.684478 2.735787 0.442953 19 1 0 -2.710749 1.650793 -1.091938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386542 0.000000 3 C 2.477787 1.479395 0.000000 4 C 2.866084 2.505510 1.487049 0.000000 5 C 2.401849 2.751166 2.511265 1.487761 0.000000 6 C 1.410711 2.419304 2.883291 2.488566 1.392112 7 H 4.031113 2.728728 2.134558 3.488913 4.645713 8 H 1.090421 2.155584 3.454413 3.952369 3.387453 9 H 2.155381 1.090437 2.192067 3.481824 3.837630 10 C 3.660034 2.460654 1.341351 2.490632 3.774788 11 C 4.182825 3.771490 2.498371 1.339941 2.458672 12 H 3.397744 3.829109 3.488124 2.211137 1.091850 13 H 2.171143 3.400446 3.964046 3.461903 2.160887 14 H 4.830120 4.640927 3.495962 2.135826 2.722767 15 S 2.833119 2.328257 2.735427 3.048952 2.947774 16 O 2.901738 2.874782 2.947412 2.502000 1.923599 17 O 3.928050 2.985884 3.049205 3.647160 4.027949 18 H 4.573786 3.466769 2.138050 2.778915 4.232257 19 H 4.884445 4.232212 2.788997 2.135730 3.467705 6 7 8 9 10 6 C 0.000000 7 H 4.855021 0.000000 8 H 2.165011 4.696294 0.000000 9 H 3.411850 2.483453 2.493428 0.000000 10 C 4.203577 1.080044 4.513671 2.668706 0.000000 11 C 3.657054 4.055924 5.260530 4.664234 2.975891 12 H 2.166917 5.607438 4.297079 4.909438 4.668766 13 H 1.084381 5.908575 2.493922 4.306896 5.276574 14 H 4.019890 5.136459 5.887592 5.604778 4.056432 15 S 3.135734 4.038007 3.521718 2.797410 3.642795 16 O 2.489143 4.776462 3.743154 3.719263 4.086295 17 O 4.398332 3.645234 4.605542 3.100990 3.441534 18 H 4.901353 1.801041 5.488061 3.747608 1.079612 19 H 4.573801 3.774537 5.945152 4.959257 2.746553 11 12 13 14 15 11 C 0.000000 12 H 2.687791 0.000000 13 H 4.505441 2.513766 0.000000 14 H 1.080604 2.504899 4.679747 0.000000 15 S 4.115087 3.634456 3.938688 4.749455 0.000000 16 O 3.444542 2.303906 3.163386 3.796097 1.470257 17 O 4.464644 4.701354 5.292424 5.211518 1.426156 18 H 2.745328 4.965006 5.957878 3.774613 4.388422 19 H 1.081531 3.767363 5.481047 1.803779 4.693726 16 17 18 19 16 O 0.000000 17 O 2.633092 0.000000 18 H 4.647288 4.065676 0.000000 19 H 4.270463 4.745938 2.141573 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 0.219750 -1.270681 1.591068 2 6 0 0.270316 0.108163 1.454214 3 6 0 -0.777422 0.804873 0.676108 4 6 0 -1.422396 -0.007538 -0.389402 5 6 0 -0.904451 -1.395348 -0.527778 6 6 0 -0.393123 -2.051351 0.588547 7 1 0 -0.649899 2.663457 1.718097 8 1 0 0.751343 -1.766119 2.404067 9 1 0 0.822069 0.715513 2.172370 10 6 0 -1.120048 2.073508 0.945170 11 6 0 -2.412880 0.434831 -1.175973 12 1 0 -1.199180 -1.950841 -1.420359 13 1 0 -0.329617 -3.133404 0.620334 14 1 0 -2.870211 -0.162116 -1.951993 15 16 0 1.623533 0.118267 -0.440379 16 8 0 0.795937 -0.816859 -1.216447 17 8 0 1.886662 1.506979 -0.630551 18 1 0 -1.884988 2.613955 0.408191 19 1 0 -2.835297 1.427584 -1.100375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2976596 1.0990737 0.9347307 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 349.4917495200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.003477 -0.004590 0.003863 Ang= 0.79 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) = 0.954024332242E-02 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 1.0003 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 -0.000028560 0.000030706 0.000241853 2 6 -0.000246439 -0.000208050 0.000297440 3 6 0.000014014 -0.000062600 -0.000089916 4 6 0.000312808 -0.000109955 0.000072841 5 6 -0.000942392 -0.000132362 0.000325793 6 6 0.000033399 0.000127769 -0.000309613 7 1 0.000008020 0.000005683 -0.000002055 8 1 0.000058755 -0.000045817 -0.000030446 9 1 0.000008654 0.000023248 0.000013337 10 6 0.000052607 0.000033293 -0.000036362 11 6 0.000023886 0.000022377 -0.000080197 12 1 0.000242978 0.000067615 0.000007600 13 1 0.000111571 -0.000022605 -0.000075951 14 1 -0.000001719 0.000000598 -0.000005553 15 16 -0.000068102 0.000381538 -0.000130384 16 8 0.000197837 -0.000166966 -0.000014065 17 8 0.000229914 0.000049714 -0.000185312 18 1 -0.000003072 0.000003193 0.000001690 19 1 -0.000004160 0.000002620 -0.000000700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942392 RMS 0.000184100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001341137 RMS 0.000221300 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.05104 0.00177 0.00924 0.01065 0.01277 Eigenvalues --- 0.01692 0.01822 0.01929 0.01993 0.02107 Eigenvalues --- 0.02367 0.02884 0.03579 0.04095 0.04439 Eigenvalues --- 0.04547 0.06627 0.07854 0.08079 0.08539 Eigenvalues --- 0.08596 0.10182 0.10457 0.10686 0.10805 Eigenvalues --- 0.10917 0.13682 0.14458 0.14893 0.15643 Eigenvalues --- 0.17930 0.19025 0.26032 0.26388 0.26848 Eigenvalues --- 0.26900 0.27286 0.27932 0.27991 0.28058 Eigenvalues --- 0.31767 0.36976 0.37443 0.39324 0.45923 Eigenvalues --- 0.50320 0.57939 0.61091 0.72886 0.75599 Eigenvalues --- 0.77287 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D10 1 -0.75225 -0.21564 0.20444 -0.20085 -0.18265 D3 D21 D32 R18 D24 1 0.17913 0.17373 -0.16350 0.15687 0.14898 RFO step: Lambda0=1.165648410D-05 Lambda=-2.24935747D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00590988 RMS(Int)= 0.00003064 Iteration 2 RMS(Cart)= 0.00004612 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62018 -0.00014 0.00000 0.00152 0.00152 2.62170 R2 2.66586 0.00005 0.00000 -0.00172 -0.00172 2.66414 R3 2.06060 0.00003 0.00000 0.00000 0.00000 2.06060 R4 2.79565 0.00010 0.00000 0.00011 0.00011 2.79577 R5 2.06063 0.00003 0.00000 -0.00002 -0.00002 2.06061 R6 2.81011 0.00007 0.00000 -0.00007 -0.00007 2.81004 R7 2.53479 0.00002 0.00000 0.00003 0.00003 2.53482 R8 2.81146 -0.00021 0.00000 0.00003 0.00003 2.81149 R9 2.53212 0.00005 0.00000 0.00003 0.00003 2.53215 R10 2.63071 -0.00009 0.00000 0.00174 0.00174 2.63245 R11 2.06330 -0.00011 0.00000 -0.00019 -0.00019 2.06311 R12 3.63508 0.00050 0.00000 -0.01486 -0.01486 3.62022 R13 2.04918 0.00002 0.00000 0.00005 0.00005 2.04923 R14 2.04099 0.00001 0.00000 -0.00002 -0.00002 2.04096 R15 2.04017 0.00000 0.00000 -0.00002 -0.00002 2.04015 R16 2.04205 0.00000 0.00000 0.00004 0.00004 2.04209 R17 2.04380 0.00000 0.00000 0.00007 0.00007 2.04387 R18 2.77838 0.00018 0.00000 0.00252 0.00252 2.78090 R19 2.69505 0.00013 0.00000 0.00032 0.00032 2.69537 A1 2.08980 -0.00019 0.00000 -0.00052 -0.00052 2.08928 A2 2.10324 0.00011 0.00000 -0.00025 -0.00025 2.10299 A3 2.08313 0.00007 0.00000 0.00063 0.00063 2.08376 A4 2.08796 0.00004 0.00000 -0.00033 -0.00033 2.08763 A5 2.10289 0.00002 0.00000 -0.00089 -0.00089 2.10199 A6 2.02912 -0.00001 0.00000 -0.00018 -0.00018 2.02894 A7 2.01170 0.00008 0.00000 -0.00033 -0.00033 2.01137 A8 2.11860 -0.00005 0.00000 0.00037 0.00037 2.11896 A9 2.15274 -0.00002 0.00000 0.00000 0.00000 2.15274 A10 2.01005 -0.00005 0.00000 -0.00022 -0.00022 2.00984 A11 2.16622 0.00004 0.00000 0.00023 0.00023 2.16645 A12 2.10680 0.00000 0.00000 0.00002 0.00002 2.10682 A13 2.08617 -0.00002 0.00000 0.00007 0.00007 2.08624 A14 2.04502 0.00021 0.00000 0.00075 0.00075 2.04577 A15 1.63134 -0.00015 0.00000 0.00198 0.00198 1.63332 A16 2.11174 -0.00016 0.00000 -0.00064 -0.00064 2.11110 A17 1.67510 0.00041 0.00000 -0.00172 -0.00172 1.67338 A18 1.66990 -0.00037 0.00000 -0.00078 -0.00078 1.66912 A19 2.05858 0.00026 0.00000 -0.00002 -0.00002 2.05856 A20 2.10125 -0.00010 0.00000 0.00079 0.00079 2.10204 A21 2.11208 -0.00015 0.00000 -0.00092 -0.00092 2.11116 A22 2.15193 0.00000 0.00000 0.00001 0.00001 2.15194 A23 2.15876 0.00000 0.00000 0.00007 0.00007 2.15883 A24 1.97245 0.00000 0.00000 -0.00007 -0.00007 1.97237 A25 2.15559 0.00000 0.00000 0.00004 0.00004 2.15563 A26 2.15402 0.00000 0.00000 -0.00004 -0.00004 2.15398 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28207 -0.00006 0.00000 -0.00108 -0.00108 2.28099 A29 2.09425 0.00134 0.00000 0.00167 0.00167 2.09592 D1 0.48964 -0.00010 0.00000 0.00317 0.00317 0.49281 D2 -3.04030 0.00003 0.00000 -0.00098 -0.00098 -3.04128 D3 -2.77975 -0.00015 0.00000 0.00195 0.00195 -2.77780 D4 -0.02650 -0.00002 0.00000 -0.00220 -0.00220 -0.02870 D5 0.02373 -0.00009 0.00000 -0.00140 -0.00140 0.02233 D6 3.00611 -0.00004 0.00000 -0.00250 -0.00250 3.00361 D7 -2.99154 -0.00005 0.00000 -0.00013 -0.00013 -2.99168 D8 -0.00916 0.00000 0.00000 -0.00124 -0.00124 -0.01040 D9 -0.47415 0.00016 0.00000 -0.00346 -0.00346 -0.47761 D10 2.64933 0.00010 0.00000 -0.00122 -0.00122 2.64811 D11 3.03985 0.00003 0.00000 0.00068 0.00068 3.04053 D12 -0.11986 -0.00003 0.00000 0.00292 0.00292 -0.11694 D13 -0.01457 -0.00012 0.00000 0.00194 0.00194 -0.01263 D14 3.11142 -0.00016 0.00000 0.00463 0.00463 3.11605 D15 -3.13766 -0.00006 0.00000 -0.00035 -0.00035 -3.13800 D16 -0.01166 -0.00010 0.00000 0.00234 0.00234 -0.00932 D17 0.02155 0.00004 0.00000 -0.00171 -0.00171 0.01984 D18 -3.13076 0.00003 0.00000 -0.00128 -0.00128 -3.13204 D19 -3.13965 -0.00002 0.00000 0.00070 0.00071 -3.13895 D20 -0.00878 -0.00003 0.00000 0.00114 0.00114 -0.00764 D21 0.51325 -0.00010 0.00000 -0.00039 -0.00039 0.51286 D22 -2.92620 -0.00001 0.00000 0.00017 0.00017 -2.92603 D23 -1.21238 -0.00049 0.00000 0.00044 0.00044 -1.21194 D24 -2.61332 -0.00006 0.00000 -0.00298 -0.00298 -2.61630 D25 0.23041 0.00002 0.00000 -0.00242 -0.00242 0.22800 D26 1.94423 -0.00045 0.00000 -0.00215 -0.00215 1.94208 D27 3.13426 0.00002 0.00000 -0.00077 -0.00077 3.13349 D28 -0.00494 0.00002 0.00000 -0.00102 -0.00102 -0.00596 D29 -0.02375 -0.00002 0.00000 0.00206 0.00206 -0.02170 D30 3.12023 -0.00002 0.00000 0.00181 0.00181 3.12204 D31 -0.53292 0.00015 0.00000 -0.00003 -0.00003 -0.53295 D32 2.76893 0.00009 0.00000 0.00091 0.00091 2.76984 D33 2.91817 -0.00001 0.00000 -0.00086 -0.00086 2.91731 D34 -0.06318 -0.00006 0.00000 0.00008 0.00008 -0.06309 D35 1.16746 0.00021 0.00000 0.00128 0.00128 1.16874 D36 -1.81388 0.00015 0.00000 0.00223 0.00222 -1.81166 D37 0.98677 -0.00046 0.00000 -0.01323 -0.01323 0.97354 D38 -1.11087 -0.00047 0.00000 -0.01338 -0.01338 -1.12425 D39 3.04207 -0.00031 0.00000 -0.01227 -0.01227 3.02979 D40 -1.84451 -0.00055 0.00000 -0.00202 -0.00202 -1.84654 Item Value Threshold Converged? Maximum Force 0.001341 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.036340 0.001800 NO RMS Displacement 0.005915 0.001200 NO Predicted change in Energy=-5.424573D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113683 -1.318092 1.569281 2 6 0 0.270049 0.055810 1.456742 3 6 0 -0.717665 0.843335 0.686670 4 6 0 -1.413288 0.101410 -0.398160 5 6 0 -1.000033 -1.318771 -0.558742 6 6 0 -0.547893 -2.031825 0.549261 7 1 0 -0.458282 2.668084 1.763423 8 1 0 0.600266 -1.866055 2.376740 9 1 0 0.859667 0.606562 2.190263 10 6 0 -0.965663 2.129243 0.976859 11 6 0 -2.359140 0.632077 -1.185079 12 1 0 -1.327809 -1.834917 -1.463218 13 1 0 -0.565755 -3.116031 0.560192 14 1 0 -2.853226 0.085532 -1.975599 15 16 0 1.625182 0.005738 -0.431542 16 8 0 0.738642 -0.863280 -1.221751 17 8 0 1.992130 1.371940 -0.613879 18 1 0 -1.683781 2.735387 0.445418 19 1 0 -2.705086 1.652865 -1.095073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387344 0.000000 3 C 2.478288 1.479455 0.000000 4 C 2.866609 2.505268 1.487010 0.000000 5 C 2.401841 2.750411 2.511073 1.487778 0.000000 6 C 1.409800 2.418836 2.883444 2.489419 1.393035 7 H 4.031679 2.729193 2.134569 3.488881 4.645531 8 H 1.090420 2.156154 3.454573 3.952896 3.387850 9 H 2.155553 1.090426 2.191992 3.481585 3.836980 10 C 3.660610 2.460975 1.341369 2.490612 3.774659 11 C 4.183838 3.771464 2.498502 1.339957 2.458715 12 H 3.397213 3.828076 3.488170 2.211565 1.091751 13 H 2.170824 3.400433 3.964297 3.462467 2.161193 14 H 4.831033 4.640765 3.496078 2.135881 2.722844 15 S 2.835568 2.324759 2.727800 3.040159 2.943171 16 O 2.896081 2.870301 2.945408 2.497945 1.915735 17 O 3.940942 2.997538 3.051858 3.641105 4.024426 18 H 4.574345 3.467040 2.138093 2.778961 4.232263 19 H 4.885778 4.232467 2.789227 2.135754 3.467778 6 7 8 9 10 6 C 0.000000 7 H 4.855035 0.000000 8 H 2.164584 4.696285 0.000000 9 H 3.411041 2.483758 2.493170 0.000000 10 C 4.203791 1.080031 4.513779 2.668845 0.000000 11 C 3.658541 4.056137 5.261682 4.664150 2.976115 12 H 2.167283 5.607522 4.296943 4.908543 4.669014 13 H 1.084408 5.908917 2.494372 4.306583 5.276972 14 H 4.021527 5.136693 5.888816 5.604592 4.056680 15 S 3.136222 4.030729 3.527110 2.796580 3.633915 16 O 2.481361 4.776444 3.738160 3.717112 4.085796 17 O 4.403433 3.651859 4.622304 3.119533 3.442745 18 H 4.901769 1.800976 5.488182 3.747733 1.079599 19 H 4.575397 3.774890 5.946565 4.959400 2.746895 11 12 13 14 15 11 C 0.000000 12 H 2.688319 0.000000 13 H 4.506719 2.513200 0.000000 14 H 1.080627 2.505505 4.681108 0.000000 15 S 4.103040 3.629397 3.940708 4.737786 0.000000 16 O 3.440012 2.296215 3.154625 3.790784 1.471589 17 O 4.450530 4.693325 5.297462 5.194863 1.426326 18 H 2.745641 4.965610 5.958376 3.775004 4.378273 19 H 1.081568 3.767897 5.482610 1.803830 4.680226 16 17 18 19 16 O 0.000000 17 O 2.633808 0.000000 18 H 4.647363 4.061209 0.000000 19 H 4.266883 4.730148 2.141969 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 0.213826 -1.286237 1.584225 2 6 0 0.269568 0.094170 1.457373 3 6 0 -0.775158 0.799931 0.683270 4 6 0 -1.418377 -0.001638 -0.391418 5 6 0 -0.903490 -1.389614 -0.539394 6 6 0 -0.397283 -2.056553 0.573931 7 1 0 -0.645754 2.649631 1.740743 8 1 0 0.741454 -1.789105 2.395243 9 1 0 0.819868 0.693784 2.183088 10 6 0 -1.115065 2.067328 0.961553 11 6 0 -2.402735 0.450825 -1.179961 12 1 0 -1.195688 -1.937442 -1.437406 13 1 0 -0.336259 -3.139023 0.595758 14 1 0 -2.858239 -0.138236 -1.963082 15 16 0 1.618891 0.123348 -0.435504 16 8 0 0.795413 -0.815825 -1.213587 17 8 0 1.885000 1.510660 -0.632884 18 1 0 -1.876985 2.614226 0.426845 19 1 0 -2.821681 1.444651 -1.098827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950145 1.1021734 0.9368785 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 349.5696767680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003446 0.000570 0.000813 Ang= -0.41 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) = 0.953607458149E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0003 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 -0.000031289 -0.000213037 -0.000019004 2 6 0.000071769 0.000260770 -0.000160369 3 6 -0.000058937 0.000025104 0.000014037 4 6 -0.000017954 -0.000006967 0.000040468 5 6 0.000118517 0.000086472 -0.000236581 6 6 0.000033551 -0.000040516 0.000245338 7 1 -0.000002723 -0.000000290 0.000000117 8 1 0.000008881 -0.000005742 -0.000007261 9 1 0.000007897 -0.000002197 0.000002706 10 6 0.000001612 0.000004953 -0.000004911 11 6 0.000007620 0.000005587 -0.000001841 12 1 0.000003781 0.000007437 -0.000005147 13 1 0.000017871 -0.000010479 -0.000008126 14 1 -0.000001669 -0.000000906 -0.000000183 15 16 0.000288678 0.000001334 0.000149167 16 8 -0.000346782 -0.000120355 -0.000102288 17 8 -0.000103486 0.000004522 0.000095970 18 1 0.000002165 0.000001600 -0.000000763 19 1 0.000000499 0.000002711 -0.000001327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346782 RMS 0.000099480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368635 RMS 0.000088161 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.05826 0.00157 0.00900 0.01066 0.01246 Eigenvalues --- 0.01692 0.01785 0.01923 0.01998 0.02098 Eigenvalues --- 0.02381 0.02875 0.03878 0.04420 0.04534 Eigenvalues --- 0.04763 0.06653 0.07860 0.08151 0.08539 Eigenvalues --- 0.08596 0.10201 0.10455 0.10687 0.10807 Eigenvalues --- 0.10916 0.13688 0.14508 0.14895 0.15660 Eigenvalues --- 0.17931 0.19517 0.26036 0.26389 0.26848 Eigenvalues --- 0.26900 0.27284 0.27933 0.27998 0.28063 Eigenvalues --- 0.32066 0.37032 0.37430 0.39368 0.45918 Eigenvalues --- 0.50322 0.57949 0.61335 0.72861 0.75599 Eigenvalues --- 0.77284 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D3 1 -0.76467 -0.21374 0.19962 -0.17523 0.16842 R18 D10 D21 D32 R2 1 0.16633 -0.16575 0.14698 -0.13149 -0.13081 RFO step: Lambda0=1.955886133D-06 Lambda=-3.53914060D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160963 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000442 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62170 0.00025 0.00000 -0.00022 -0.00022 2.62148 R2 2.66414 -0.00003 0.00000 0.00045 0.00045 2.66459 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79577 -0.00003 0.00000 -0.00012 -0.00012 2.79565 R5 2.06061 0.00000 0.00000 0.00003 0.00003 2.06064 R6 2.81004 -0.00006 0.00000 -0.00009 -0.00009 2.80995 R7 2.53482 0.00000 0.00000 0.00001 0.00001 2.53484 R8 2.81149 0.00004 0.00000 -0.00017 -0.00017 2.81133 R9 2.53215 0.00000 0.00000 0.00006 0.00006 2.53221 R10 2.63245 0.00016 0.00000 -0.00035 -0.00035 2.63210 R11 2.06311 0.00000 0.00000 -0.00007 -0.00007 2.06304 R12 3.62022 -0.00022 0.00000 0.00418 0.00418 3.62440 R13 2.04923 0.00001 0.00000 0.00006 0.00006 2.04930 R14 2.04096 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R17 2.04387 0.00000 0.00000 -0.00001 -0.00001 2.04386 R18 2.78090 0.00025 0.00000 -0.00016 -0.00016 2.78074 R19 2.69537 -0.00003 0.00000 -0.00002 -0.00002 2.69534 A1 2.08928 0.00002 0.00000 0.00003 0.00003 2.08930 A2 2.10299 0.00000 0.00000 0.00015 0.00015 2.10315 A3 2.08376 -0.00001 0.00000 -0.00022 -0.00022 2.08354 A4 2.08763 0.00002 0.00000 0.00032 0.00032 2.08795 A5 2.10199 -0.00002 0.00000 0.00013 0.00013 2.10212 A6 2.02894 0.00000 0.00000 0.00006 0.00006 2.02899 A7 2.01137 -0.00005 0.00000 0.00007 0.00007 2.01144 A8 2.11896 0.00003 0.00000 -0.00011 -0.00011 2.11885 A9 2.15274 0.00002 0.00000 0.00004 0.00004 2.15278 A10 2.00984 0.00007 0.00000 0.00027 0.00027 2.01011 A11 2.16645 -0.00004 0.00000 -0.00016 -0.00016 2.16629 A12 2.10682 -0.00003 0.00000 -0.00010 -0.00010 2.10672 A13 2.08624 0.00002 0.00000 0.00043 0.00043 2.08667 A14 2.04577 -0.00008 0.00000 -0.00006 -0.00006 2.04571 A15 1.63332 0.00005 0.00000 -0.00107 -0.00107 1.63226 A16 2.11110 0.00007 0.00000 0.00026 0.00026 2.11136 A17 1.67338 -0.00017 0.00000 -0.00037 -0.00037 1.67301 A18 1.66912 0.00009 0.00000 -0.00069 -0.00069 1.66844 A19 2.05856 -0.00009 0.00000 0.00018 0.00018 2.05873 A20 2.10204 0.00004 0.00000 -0.00027 -0.00027 2.10177 A21 2.11116 0.00004 0.00000 -0.00002 -0.00002 2.11114 A22 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97237 0.00000 0.00000 0.00001 0.00001 1.97238 A25 2.15563 0.00000 0.00000 -0.00001 -0.00001 2.15561 A26 2.15398 0.00000 0.00000 0.00002 0.00002 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28099 0.00005 0.00000 0.00003 0.00003 2.28102 A29 2.09592 -0.00037 0.00000 0.00008 0.00008 2.09600 D1 0.49281 0.00002 0.00000 -0.00122 -0.00122 0.49159 D2 -3.04128 0.00000 0.00000 0.00027 0.00027 -3.04102 D3 -2.77780 0.00001 0.00000 -0.00161 -0.00161 -2.77940 D4 -0.02870 0.00000 0.00000 -0.00012 -0.00012 -0.02882 D5 0.02233 0.00003 0.00000 0.00005 0.00005 0.02238 D6 3.00361 -0.00001 0.00000 -0.00079 -0.00079 3.00282 D7 -2.99168 0.00003 0.00000 0.00040 0.00040 -2.99127 D8 -0.01040 -0.00001 0.00000 -0.00044 -0.00044 -0.01083 D9 -0.47761 -0.00005 0.00000 0.00067 0.00067 -0.47693 D10 2.64811 -0.00001 0.00000 0.00094 0.00094 2.64904 D11 3.04053 -0.00003 0.00000 -0.00077 -0.00077 3.03977 D12 -0.11694 0.00001 0.00000 -0.00050 -0.00050 -0.11744 D13 -0.01263 0.00005 0.00000 0.00086 0.00086 -0.01177 D14 3.11605 0.00008 0.00000 0.00166 0.00166 3.11771 D15 -3.13800 0.00001 0.00000 0.00059 0.00059 -3.13741 D16 -0.00932 0.00004 0.00000 0.00139 0.00139 -0.00793 D17 0.01984 -0.00002 0.00000 -0.00002 -0.00002 0.01982 D18 -3.13204 -0.00003 0.00000 -0.00002 -0.00001 -3.13206 D19 -3.13895 0.00002 0.00000 0.00027 0.00027 -3.13868 D20 -0.00764 0.00002 0.00000 0.00027 0.00027 -0.00737 D21 0.51286 0.00001 0.00000 -0.00203 -0.00203 0.51083 D22 -2.92603 0.00005 0.00000 0.00030 0.00030 -2.92573 D23 -1.21194 0.00017 0.00000 -0.00105 -0.00105 -1.21299 D24 -2.61630 -0.00002 0.00000 -0.00280 -0.00280 -2.61910 D25 0.22800 0.00002 0.00000 -0.00046 -0.00046 0.22753 D26 1.94208 0.00014 0.00000 -0.00181 -0.00181 1.94027 D27 3.13349 -0.00002 0.00000 -0.00025 -0.00025 3.13325 D28 -0.00596 -0.00002 0.00000 -0.00030 -0.00030 -0.00626 D29 -0.02170 0.00002 0.00000 0.00060 0.00060 -0.02110 D30 3.12204 0.00002 0.00000 0.00054 0.00054 3.12258 D31 -0.53295 -0.00001 0.00000 0.00162 0.00162 -0.53132 D32 2.76984 0.00003 0.00000 0.00249 0.00249 2.77233 D33 2.91731 -0.00003 0.00000 -0.00075 -0.00075 2.91656 D34 -0.06309 0.00001 0.00000 0.00012 0.00012 -0.06298 D35 1.16874 -0.00005 0.00000 0.00024 0.00024 1.16899 D36 -1.81166 -0.00001 0.00000 0.00111 0.00111 -1.81055 D37 0.97354 0.00021 0.00000 0.00357 0.00357 0.97711 D38 -1.12425 0.00020 0.00000 0.00334 0.00334 -1.12091 D39 3.02979 0.00014 0.00000 0.00327 0.00327 3.03307 D40 -1.84654 0.00028 0.00000 0.00348 0.00348 -1.84306 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.009209 0.001800 NO RMS Displacement 0.001611 0.001200 NO Predicted change in Energy=-7.915899D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114485 -1.317733 1.569045 2 6 0 0.269719 0.056197 1.456681 3 6 0 -0.718316 0.843368 0.686777 4 6 0 -1.414112 0.101241 -0.397738 5 6 0 -1.001792 -1.319176 -0.557829 6 6 0 -0.547868 -2.031839 0.549460 7 1 0 -0.458455 2.668387 1.762963 8 1 0 0.602623 -1.865742 2.375535 9 1 0 0.859980 0.607282 2.189460 10 6 0 -0.966179 2.129359 0.976747 11 6 0 -2.358981 0.632412 -1.185553 12 1 0 -1.329615 -1.835241 -1.462290 13 1 0 -0.564144 -3.116105 0.560020 14 1 0 -2.853146 0.085889 -1.976033 15 16 0 1.626708 0.003386 -0.432215 16 8 0 0.738062 -0.862506 -1.223327 17 8 0 1.991531 1.370873 -0.609006 18 1 0 -1.684517 2.735377 0.445455 19 1 0 -2.703986 1.653583 -1.096344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387230 0.000000 3 C 2.478368 1.479393 0.000000 4 C 2.866763 2.505232 1.486963 0.000000 5 C 2.402014 2.750753 2.511175 1.487689 0.000000 6 C 1.410040 2.418965 2.883526 2.489496 1.392848 7 H 4.031751 2.729026 2.134573 3.488861 4.645638 8 H 1.090422 2.156147 3.454861 3.953136 3.387848 9 H 2.155542 1.090444 2.191988 3.481546 3.837321 10 C 3.660751 2.460850 1.341377 2.490606 3.774730 11 C 4.184364 3.771404 2.498380 1.339990 2.458596 12 H 3.397386 3.828289 3.488140 2.211418 1.091714 13 H 2.170901 3.400416 3.964501 3.462811 2.161037 14 H 4.831621 4.640764 3.495974 2.135900 2.722686 15 S 2.834999 2.326400 2.730723 3.042589 2.945160 16 O 2.897140 2.871550 2.946106 2.498450 1.917949 17 O 3.936472 2.993338 3.049686 3.640742 4.024795 18 H 4.574556 3.466933 2.138101 2.778987 4.232267 19 H 4.886388 4.232316 2.789060 2.135789 3.467673 6 7 8 9 10 6 C 0.000000 7 H 4.855174 0.000000 8 H 2.164664 4.696750 0.000000 9 H 3.411245 2.483611 2.493332 0.000000 10 C 4.203942 1.080033 4.514265 2.668754 0.000000 11 C 3.659048 4.055976 5.262435 4.664017 2.975952 12 H 2.167237 5.607481 4.296903 4.908719 4.668944 13 H 1.084440 5.909196 2.494163 4.306601 5.277328 14 H 4.022088 5.136530 5.889597 5.604506 4.056516 15 S 3.136018 4.033478 3.525033 2.797453 3.637032 16 O 2.482686 4.776692 3.738534 3.717830 4.086076 17 O 4.401027 3.648591 4.616517 3.113663 3.440635 18 H 4.901952 1.800985 5.488763 3.747640 1.079600 19 H 4.576008 3.774636 5.947542 4.959144 2.746642 11 12 13 14 15 11 C 0.000000 12 H 2.688027 0.000000 13 H 4.507754 2.513225 0.000000 14 H 1.080623 2.505158 4.682292 0.000000 15 S 4.104742 3.630626 3.938984 4.739121 0.000000 16 O 3.439168 2.297521 3.155120 3.789827 1.471502 17 O 4.450246 4.694387 5.294438 5.195272 1.426314 18 H 2.745460 4.965480 5.958876 3.774796 4.381585 19 H 1.081563 3.767586 5.483830 1.803820 4.681786 16 17 18 19 16 O 0.000000 17 O 2.633735 0.000000 18 H 4.647416 4.060429 0.000000 19 H 4.265503 4.729197 2.141667 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 0.219324 -1.282147 1.585804 2 6 0 0.270032 0.098135 1.456746 3 6 0 -0.777516 0.799321 0.682417 4 6 0 -1.419491 -0.006056 -0.390102 5 6 0 -0.901803 -1.393155 -0.535615 6 6 0 -0.391168 -2.056287 0.577728 7 1 0 -0.651959 2.651465 1.736077 8 1 0 0.750501 -1.782120 2.396297 9 1 0 0.819837 0.700868 2.180275 10 6 0 -1.120579 2.066338 0.958585 11 6 0 -2.404751 0.442918 -1.179568 12 1 0 -1.193220 -1.943235 -1.432458 13 1 0 -0.325557 -3.138491 0.600968 14 1 0 -2.859301 -0.148712 -1.961300 15 16 0 1.619891 0.125218 -0.437795 16 8 0 0.796078 -0.814596 -1.214583 17 8 0 1.879828 1.514108 -0.632190 18 1 0 -1.884619 2.610082 0.423681 19 1 0 -2.825469 1.436165 -1.100608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951900 1.1018231 0.9366644 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 349.5602397449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000779 -0.000306 -0.001271 Ang= 0.17 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) = 0.953548807666E-02 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 1.0003 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 0.000001031 -0.000000076 -0.000002365 2 6 -0.000008023 -0.000023386 0.000027780 3 6 0.000017257 0.000005555 -0.000017443 4 6 0.000007689 -0.000007077 -0.000013224 5 6 -0.000001317 -0.000003002 0.000013681 6 6 -0.000020047 0.000004219 0.000001444 7 1 0.000001278 0.000000159 -0.000000840 8 1 0.000002422 -0.000000926 -0.000001424 9 1 0.000003874 0.000001741 -0.000006545 10 6 -0.000003773 -0.000001273 0.000003403 11 6 -0.000008974 -0.000002345 0.000009974 12 1 -0.000002906 -0.000005759 0.000003099 13 1 -0.000001927 0.000000519 0.000005481 14 1 0.000001000 0.000000509 -0.000000824 15 16 -0.000053096 0.000011262 0.000038035 16 8 0.000038667 0.000013839 -0.000039727 17 8 0.000028044 0.000006724 -0.000021809 18 1 -0.000000471 -0.000000321 0.000000439 19 1 -0.000000727 -0.000000364 0.000000863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053096 RMS 0.000014669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065814 RMS 0.000011960 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05391 0.00149 0.00963 0.01047 0.01249 Eigenvalues --- 0.01692 0.01823 0.01931 0.01992 0.02100 Eigenvalues --- 0.02401 0.02876 0.04023 0.04422 0.04551 Eigenvalues --- 0.05250 0.06662 0.07854 0.08237 0.08540 Eigenvalues --- 0.08596 0.10214 0.10456 0.10687 0.10807 Eigenvalues --- 0.10917 0.13695 0.14560 0.14895 0.15668 Eigenvalues --- 0.17938 0.20067 0.26038 0.26389 0.26848 Eigenvalues --- 0.26899 0.27281 0.27933 0.28008 0.28067 Eigenvalues --- 0.31983 0.37080 0.37425 0.39405 0.45896 Eigenvalues --- 0.50324 0.57980 0.61523 0.72841 0.75598 Eigenvalues --- 0.77282 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D3 D31 1 -0.76987 -0.20636 0.19856 0.17226 -0.17132 R18 D10 D21 D32 R2 1 0.16140 -0.15903 0.14936 -0.13976 -0.12836 RFO step: Lambda0=1.152005290D-08 Lambda=-1.91087695D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083240 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62148 -0.00001 0.00000 0.00005 0.00005 2.62154 R2 2.66459 -0.00001 0.00000 -0.00008 -0.00008 2.66451 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79565 0.00001 0.00000 0.00005 0.00005 2.79569 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80995 0.00001 0.00000 0.00002 0.00002 2.80998 R7 2.53484 0.00000 0.00000 0.00000 0.00000 2.53483 R8 2.81133 -0.00001 0.00000 0.00001 0.00001 2.81133 R9 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R10 2.63210 0.00000 0.00000 0.00006 0.00006 2.63216 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62440 0.00003 0.00000 -0.00049 -0.00049 3.62391 R13 2.04930 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R18 2.78074 0.00000 0.00000 0.00005 0.00005 2.78079 R19 2.69534 0.00002 0.00000 0.00000 0.00000 2.69534 A1 2.08930 -0.00001 0.00000 -0.00002 -0.00002 2.08928 A2 2.10315 0.00000 0.00000 -0.00002 -0.00002 2.10313 A3 2.08354 0.00000 0.00000 0.00004 0.00004 2.08358 A4 2.08795 0.00000 0.00000 -0.00002 -0.00002 2.08793 A5 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A6 2.02899 0.00000 0.00000 -0.00001 -0.00001 2.02899 A7 2.01144 0.00001 0.00000 -0.00003 -0.00003 2.01141 A8 2.11885 0.00000 0.00000 0.00003 0.00003 2.11888 A9 2.15278 0.00000 0.00000 0.00000 0.00000 2.15278 A10 2.01011 -0.00001 0.00000 -0.00005 -0.00005 2.01006 A11 2.16629 0.00000 0.00000 0.00002 0.00002 2.16631 A12 2.10672 0.00001 0.00000 0.00003 0.00003 2.10675 A13 2.08667 0.00000 0.00000 -0.00022 -0.00022 2.08645 A14 2.04571 0.00001 0.00000 0.00010 0.00010 2.04581 A15 1.63226 -0.00003 0.00000 0.00008 0.00008 1.63233 A16 2.11136 -0.00001 0.00000 -0.00003 -0.00003 2.11133 A17 1.67301 0.00003 0.00000 0.00050 0.00050 1.67351 A18 1.66844 0.00000 0.00000 -0.00009 -0.00009 1.66835 A19 2.05873 0.00001 0.00000 -0.00003 -0.00003 2.05871 A20 2.10177 -0.00001 0.00000 0.00001 0.00001 2.10178 A21 2.11114 0.00000 0.00000 0.00002 0.00002 2.11115 A22 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28102 -0.00001 0.00000 0.00006 0.00006 2.28107 A29 2.09600 -0.00003 0.00000 -0.00015 -0.00015 2.09585 D1 0.49159 0.00000 0.00000 0.00017 0.00017 0.49175 D2 -3.04102 0.00000 0.00000 0.00011 0.00011 -3.04091 D3 -2.77940 -0.00001 0.00000 0.00013 0.00013 -2.77927 D4 -0.02882 0.00000 0.00000 0.00007 0.00007 -0.02875 D5 0.02238 0.00000 0.00000 -0.00005 -0.00005 0.02233 D6 3.00282 -0.00001 0.00000 0.00000 0.00000 3.00282 D7 -2.99127 0.00000 0.00000 -0.00002 -0.00002 -2.99129 D8 -0.01083 0.00000 0.00000 0.00003 0.00003 -0.01080 D9 -0.47693 0.00000 0.00000 0.00040 0.00040 -0.47653 D10 2.64904 0.00000 0.00000 0.00030 0.00030 2.64934 D11 3.03977 0.00000 0.00000 0.00046 0.00046 3.04023 D12 -0.11744 -0.00001 0.00000 0.00035 0.00035 -0.11709 D13 -0.01177 -0.00001 0.00000 -0.00100 -0.00100 -0.01277 D14 3.11771 -0.00001 0.00000 -0.00141 -0.00141 3.11630 D15 -3.13741 0.00000 0.00000 -0.00089 -0.00089 -3.13830 D16 -0.00793 -0.00001 0.00000 -0.00130 -0.00130 -0.00923 D17 0.01982 0.00001 0.00000 0.00003 0.00003 0.01986 D18 -3.13206 0.00000 0.00000 0.00000 0.00000 -3.13206 D19 -3.13868 0.00000 0.00000 -0.00008 -0.00008 -3.13876 D20 -0.00737 0.00000 0.00000 -0.00012 -0.00012 -0.00749 D21 0.51083 0.00001 0.00000 0.00113 0.00113 0.51196 D22 -2.92573 0.00000 0.00000 0.00059 0.00059 -2.92514 D23 -1.21299 -0.00001 0.00000 0.00054 0.00054 -1.21245 D24 -2.61910 0.00001 0.00000 0.00152 0.00152 -2.61758 D25 0.22753 0.00000 0.00000 0.00098 0.00098 0.22851 D26 1.94027 -0.00001 0.00000 0.00093 0.00093 1.94120 D27 3.13325 0.00000 0.00000 0.00009 0.00009 3.13333 D28 -0.00626 0.00000 0.00000 0.00010 0.00010 -0.00616 D29 -0.02110 0.00000 0.00000 -0.00034 -0.00034 -0.02144 D30 3.12258 0.00000 0.00000 -0.00033 -0.00033 3.12225 D31 -0.53132 0.00000 0.00000 -0.00060 -0.00060 -0.53192 D32 2.77233 0.00000 0.00000 -0.00064 -0.00064 2.77168 D33 2.91656 0.00000 0.00000 -0.00005 -0.00005 2.91651 D34 -0.06298 0.00000 0.00000 -0.00010 -0.00010 -0.06307 D35 1.16899 -0.00002 0.00000 -0.00025 -0.00025 1.16873 D36 -1.81055 -0.00002 0.00000 -0.00030 -0.00030 -1.81085 D37 0.97711 -0.00003 0.00000 0.00041 0.00041 0.97752 D38 -1.12091 -0.00002 0.00000 0.00055 0.00055 -1.12035 D39 3.03307 -0.00002 0.00000 0.00051 0.00051 3.03358 D40 -1.84306 -0.00007 0.00000 -0.00215 -0.00215 -1.84521 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002935 0.001800 NO RMS Displacement 0.000832 0.001200 YES Predicted change in Energy=-8.978368D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114062 -1.317845 1.569048 2 6 0 0.269559 0.056087 1.456726 3 6 0 -0.718142 0.843413 0.686507 4 6 0 -1.414102 0.101195 -0.397859 5 6 0 -1.001250 -1.319032 -0.558300 6 6 0 -0.547906 -2.031824 0.549183 7 1 0 -0.457891 2.668609 1.762300 8 1 0 0.601775 -1.865898 2.375767 9 1 0 0.859641 0.607084 2.189712 10 6 0 -0.965676 2.129540 0.976149 11 6 0 -2.359810 0.631984 -1.184912 12 1 0 -1.328688 -1.835036 -1.462934 13 1 0 -0.564367 -3.116086 0.559722 14 1 0 -2.854132 0.085370 -1.975232 15 16 0 1.626681 0.003808 -0.431530 16 8 0 0.738318 -0.861751 -1.223378 17 8 0 1.993085 1.370838 -0.608577 18 1 0 -1.683756 2.735647 0.444611 19 1 0 -2.705404 1.652911 -1.095198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387257 0.000000 3 C 2.478402 1.479417 0.000000 4 C 2.866650 2.505242 1.486975 0.000000 5 C 2.401986 2.750680 2.511147 1.487694 0.000000 6 C 1.409997 2.418936 2.883543 2.489368 1.392879 7 H 4.031909 2.729072 2.134573 3.488874 4.645611 8 H 1.090423 2.156161 3.454873 3.953001 3.387846 9 H 2.155565 1.090442 2.192003 3.481574 3.837240 10 C 3.660850 2.460888 1.341376 2.490615 3.774711 11 C 4.184038 3.771405 2.498396 1.339983 2.458615 12 H 3.397342 3.828205 3.488115 2.211486 1.091713 13 H 2.170870 3.400401 3.964511 3.462644 2.161074 14 H 4.831264 4.640759 3.495988 2.135894 2.722722 15 S 2.834977 2.325946 2.730044 3.042529 2.944826 16 O 2.897475 2.871431 2.945593 2.498331 1.917689 17 O 3.937232 2.994093 3.050602 3.642158 4.025416 18 H 4.574637 3.466967 2.138101 2.778994 4.232265 19 H 4.885999 4.232325 2.789081 2.135782 3.467686 6 7 8 9 10 6 C 0.000000 7 H 4.855288 0.000000 8 H 2.164649 4.696912 0.000000 9 H 3.411210 2.483638 2.493341 0.000000 10 C 4.204019 1.080035 4.514350 2.668781 0.000000 11 C 3.658682 4.056008 5.262018 4.664073 2.975982 12 H 2.167248 5.607427 4.296891 4.908621 4.668914 13 H 1.084438 5.909333 2.494168 4.306583 5.277409 14 H 4.021674 5.136559 5.889137 5.604557 4.056543 15 S 3.135988 4.032307 3.525216 2.796999 3.636016 16 O 2.483025 4.775838 3.739091 3.717711 4.085257 17 O 4.401721 3.648637 4.617198 3.114232 3.441111 18 H 4.902027 1.800985 5.488828 3.747670 1.079601 19 H 4.575594 3.774686 5.947020 4.959228 2.746690 11 12 13 14 15 11 C 0.000000 12 H 2.688251 0.000000 13 H 4.507259 2.513248 0.000000 14 H 1.080623 2.505472 4.681702 0.000000 15 S 4.105400 3.630337 3.939163 4.739974 0.000000 16 O 3.439640 2.297213 3.155703 3.790517 1.471531 17 O 4.452613 4.694862 5.295089 5.197661 1.426314 18 H 2.745504 4.965475 5.958947 3.774835 4.380590 19 H 1.081562 3.767804 5.483259 1.803819 4.682624 16 17 18 19 16 O 0.000000 17 O 2.633794 0.000000 18 H 4.646493 4.060919 0.000000 19 H 4.266049 4.732036 2.141750 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 0.216955 -1.282815 1.585653 2 6 0 0.270212 0.097405 1.456657 3 6 0 -0.775991 0.800539 0.682231 4 6 0 -1.419681 -0.003836 -0.390029 5 6 0 -0.903832 -1.391573 -0.536032 6 6 0 -0.394658 -2.055755 0.577394 7 1 0 -0.646750 2.652645 1.735513 8 1 0 0.747032 -1.783769 2.396260 9 1 0 0.820998 0.699100 2.180300 10 6 0 -1.116559 2.068278 0.958165 11 6 0 -2.405149 0.446373 -1.178521 12 1 0 -1.195968 -1.941055 -1.433006 13 1 0 -0.331041 -3.138077 0.600575 14 1 0 -2.860992 -0.144574 -1.960016 15 16 0 1.619839 0.122819 -0.437514 16 8 0 0.794555 -0.815251 -1.214905 17 8 0 1.883673 1.510934 -0.632188 18 1 0 -1.879544 2.613420 0.423177 19 1 0 -2.824753 1.440040 -1.098944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954618 1.1016573 0.9364952 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 349.5564363169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000041 0.000836 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540210969E-02 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0003 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 -0.000002367 -0.000021547 -0.000006498 2 6 0.000005519 0.000021799 -0.000007995 3 6 -0.000000519 -0.000000967 0.000000333 4 6 -0.000002752 0.000004551 -0.000002913 5 6 0.000008441 0.000012955 -0.000021518 6 6 0.000010331 -0.000005719 0.000018915 7 1 0.000000075 0.000000028 -0.000000040 8 1 -0.000000029 -0.000000134 -0.000000002 9 1 -0.000000631 0.000000418 0.000001448 10 6 0.000000214 -0.000000122 -0.000000272 11 6 -0.000001627 -0.000000527 0.000002834 12 1 -0.000005500 -0.000000867 -0.000000294 13 1 -0.000000407 -0.000000344 0.000001830 14 1 0.000000114 0.000000030 -0.000000035 15 16 0.000017685 0.000009925 0.000015691 16 8 -0.000023039 -0.000020780 -0.000006725 17 8 -0.000005582 0.000001194 0.000005468 18 1 0.000000063 0.000000092 -0.000000130 19 1 0.000000011 0.000000014 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023039 RMS 0.000008476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034418 RMS 0.000007036 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05051 0.00051 0.01035 0.01103 0.01254 Eigenvalues --- 0.01690 0.01824 0.01928 0.01989 0.02101 Eigenvalues --- 0.02428 0.02883 0.04019 0.04420 0.04548 Eigenvalues --- 0.05333 0.06662 0.07847 0.08265 0.08540 Eigenvalues --- 0.08596 0.10213 0.10456 0.10687 0.10807 Eigenvalues --- 0.10918 0.13695 0.14574 0.14894 0.15674 Eigenvalues --- 0.17938 0.20216 0.26038 0.26388 0.26848 Eigenvalues --- 0.26899 0.27278 0.27933 0.28010 0.28068 Eigenvalues --- 0.31704 0.37089 0.37405 0.39402 0.45856 Eigenvalues --- 0.50322 0.57986 0.61553 0.72837 0.75598 Eigenvalues --- 0.77282 Eigenvectors required to have negative eigenvalues: R12 D1 D9 D31 D3 1 -0.77613 0.20076 -0.19215 -0.17784 0.17203 D21 R18 D32 D10 D24 1 0.17169 0.16222 -0.14657 -0.14306 0.13861 RFO step: Lambda0=1.380235531D-08 Lambda=-2.43840032D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095028 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62154 0.00002 0.00000 -0.00002 -0.00002 2.62152 R2 2.66451 -0.00001 0.00000 0.00005 0.00005 2.66456 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79569 0.00000 0.00000 -0.00002 -0.00002 2.79567 R5 2.06064 0.00000 0.00000 0.00001 0.00001 2.06064 R6 2.80998 0.00000 0.00000 -0.00001 -0.00001 2.80996 R7 2.53483 0.00000 0.00000 0.00001 0.00001 2.53484 R8 2.81133 0.00000 0.00000 -0.00001 -0.00001 2.81132 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63216 0.00002 0.00000 -0.00004 -0.00003 2.63213 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62391 -0.00002 0.00000 0.00047 0.00047 3.62438 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.78079 0.00003 0.00000 -0.00002 -0.00002 2.78077 R19 2.69534 0.00000 0.00000 -0.00001 -0.00001 2.69533 A1 2.08928 0.00000 0.00000 0.00006 0.00006 2.08934 A2 2.10313 0.00000 0.00000 -0.00002 -0.00002 2.10311 A3 2.08358 0.00000 0.00000 -0.00004 -0.00003 2.08354 A4 2.08793 0.00000 0.00000 0.00016 0.00016 2.08809 A5 2.10212 0.00000 0.00000 -0.00002 -0.00002 2.10210 A6 2.02899 0.00000 0.00000 -0.00001 -0.00001 2.02898 A7 2.01141 0.00000 0.00000 0.00003 0.00003 2.01144 A8 2.11888 0.00000 0.00000 0.00000 0.00000 2.11888 A9 2.15278 0.00000 0.00000 -0.00002 -0.00002 2.15276 A10 2.01006 0.00000 0.00000 0.00004 0.00004 2.01010 A11 2.16631 0.00000 0.00000 -0.00001 -0.00001 2.16629 A12 2.10675 0.00000 0.00000 -0.00003 -0.00003 2.10672 A13 2.08645 0.00000 0.00000 -0.00004 -0.00004 2.08642 A14 2.04581 0.00000 0.00000 -0.00004 -0.00004 2.04577 A15 1.63233 0.00000 0.00000 0.00024 0.00024 1.63257 A16 2.11133 0.00000 0.00000 0.00006 0.00006 2.11140 A17 1.67351 -0.00002 0.00000 -0.00027 -0.00027 1.67324 A18 1.66835 0.00001 0.00000 0.00008 0.00008 1.66843 A19 2.05871 -0.00001 0.00000 0.00000 0.00000 2.05871 A20 2.10178 0.00000 0.00000 -0.00003 -0.00003 2.10175 A21 2.11115 0.00000 0.00000 0.00004 0.00004 2.11120 A22 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15401 A27 1.97357 0.00000 0.00000 -0.00001 -0.00001 1.97356 A28 2.28107 0.00000 0.00000 0.00007 0.00007 2.28114 A29 2.09585 -0.00003 0.00000 0.00005 0.00005 2.09590 D1 0.49175 0.00000 0.00000 -0.00045 -0.00045 0.49130 D2 -3.04091 0.00000 0.00000 -0.00008 -0.00008 -3.04099 D3 -2.77927 0.00000 0.00000 -0.00037 -0.00037 -2.77964 D4 -0.02875 0.00000 0.00000 0.00000 0.00000 -0.02874 D5 0.02233 0.00000 0.00000 -0.00018 -0.00019 0.02214 D6 3.00282 0.00000 0.00000 -0.00004 -0.00004 3.00277 D7 -2.99129 0.00000 0.00000 -0.00027 -0.00027 -2.99156 D8 -0.01080 0.00000 0.00000 -0.00013 -0.00013 -0.01093 D9 -0.47653 0.00000 0.00000 0.00115 0.00115 -0.47538 D10 2.64934 0.00000 0.00000 0.00128 0.00128 2.65062 D11 3.04023 0.00000 0.00000 0.00080 0.00080 3.04103 D12 -0.11709 0.00000 0.00000 0.00092 0.00092 -0.11617 D13 -0.01277 0.00000 0.00000 -0.00115 -0.00115 -0.01393 D14 3.11630 0.00000 0.00000 -0.00153 -0.00153 3.11477 D15 -3.13830 0.00000 0.00000 -0.00128 -0.00128 -3.13958 D16 -0.00923 0.00000 0.00000 -0.00166 -0.00166 -0.01088 D17 0.01986 0.00000 0.00000 -0.00011 -0.00011 0.01975 D18 -3.13206 0.00000 0.00000 -0.00016 -0.00016 -3.13222 D19 -3.13876 0.00000 0.00000 0.00003 0.00003 -3.13873 D20 -0.00749 0.00000 0.00000 -0.00002 -0.00002 -0.00752 D21 0.51196 0.00000 0.00000 0.00057 0.00057 0.51253 D22 -2.92514 0.00000 0.00000 0.00054 0.00054 -2.92460 D23 -1.21245 0.00002 0.00000 0.00075 0.00075 -1.21170 D24 -2.61758 0.00000 0.00000 0.00094 0.00094 -2.61664 D25 0.22851 0.00000 0.00000 0.00090 0.00090 0.22941 D26 1.94120 0.00001 0.00000 0.00111 0.00111 1.94231 D27 3.13333 0.00000 0.00000 0.00008 0.00008 3.13342 D28 -0.00616 0.00000 0.00000 0.00010 0.00010 -0.00606 D29 -0.02144 0.00000 0.00000 -0.00031 -0.00031 -0.02175 D30 3.12225 0.00000 0.00000 -0.00030 -0.00030 3.12195 D31 -0.53192 0.00000 0.00000 0.00015 0.00015 -0.53177 D32 2.77168 0.00000 0.00000 0.00001 0.00001 2.77170 D33 2.91651 0.00000 0.00000 0.00020 0.00020 2.91671 D34 -0.06307 0.00000 0.00000 0.00007 0.00007 -0.06300 D35 1.16873 -0.00001 0.00000 0.00026 0.00026 1.16900 D36 -1.81085 0.00000 0.00000 0.00013 0.00013 -1.81072 D37 0.97752 0.00001 0.00000 0.00001 0.00001 0.97753 D38 -1.12035 0.00001 0.00000 0.00005 0.00005 -1.12031 D39 3.03358 0.00000 0.00000 0.00001 0.00001 3.03359 D40 -1.84521 0.00002 0.00000 0.00038 0.00038 -1.84483 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002666 0.001800 NO RMS Displacement 0.000950 0.001200 YES Predicted change in Energy=-5.290898D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113815 -1.317995 1.568927 2 6 0 0.269087 0.055986 1.457037 3 6 0 -0.718078 0.843459 0.686298 4 6 0 -1.414250 0.101142 -0.397853 5 6 0 -1.001058 -1.318938 -0.558662 6 6 0 -0.547700 -2.031902 0.548682 7 1 0 -0.456955 2.669060 1.761207 8 1 0 0.601322 -1.866155 2.375699 9 1 0 0.858778 0.606885 2.190416 10 6 0 -0.964902 2.129888 0.975228 11 6 0 -2.360744 0.631611 -1.184176 12 1 0 -1.328316 -1.834725 -1.463485 13 1 0 -0.563877 -3.116169 0.558976 14 1 0 -2.855280 0.084922 -1.974309 15 16 0 1.627135 0.003869 -0.430925 16 8 0 0.738938 -0.861452 -1.223202 17 8 0 1.993378 1.371030 -0.607235 18 1 0 -1.682480 2.736164 0.443200 19 1 0 -2.706815 1.652335 -1.094017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387247 0.000000 3 C 2.478501 1.479407 0.000000 4 C 2.866558 2.505250 1.486968 0.000000 5 C 2.401995 2.750769 2.511168 1.487688 0.000000 6 C 1.410023 2.418993 2.883690 2.489320 1.392861 7 H 4.032290 2.729068 2.134580 3.488862 4.645640 8 H 1.090424 2.156142 3.454982 3.952895 3.387852 9 H 2.155547 1.090445 2.191988 3.481604 3.837345 10 C 3.661149 2.460881 1.341381 2.490597 3.774722 11 C 4.183776 3.771387 2.498381 1.339982 2.458588 12 H 3.397392 3.828306 3.488069 2.211456 1.091713 13 H 2.170875 3.400429 3.964675 3.462621 2.161083 14 H 4.830965 4.640758 3.495975 2.135894 2.722686 15 S 2.834938 2.326244 2.730041 3.043120 2.945086 16 O 2.897446 2.871608 2.945472 2.498801 1.917939 17 O 3.936914 2.993950 3.050172 3.642579 4.025535 18 H 4.574948 3.466962 2.138107 2.778967 4.232248 19 H 4.885702 4.232280 2.789064 2.135783 3.467662 6 7 8 9 10 6 C 0.000000 7 H 4.855666 0.000000 8 H 2.164651 4.697417 0.000000 9 H 3.411256 2.483534 2.493299 0.000000 10 C 4.204342 1.080037 4.514725 2.668714 0.000000 11 C 3.658446 4.055970 5.261690 4.664098 2.975942 12 H 2.167269 5.607315 4.296955 4.908750 4.668784 13 H 1.084437 5.909794 2.494135 4.306586 5.277803 14 H 4.021362 5.136517 5.888749 5.604606 4.056498 15 S 3.135905 4.031392 3.525113 2.797397 3.635365 16 O 2.482934 4.775078 3.739045 3.717952 4.084639 17 O 4.401496 3.646715 4.616826 3.114174 3.439691 18 H 4.902377 1.800987 5.489230 3.747611 1.079602 19 H 4.575351 3.774639 5.946635 4.959226 2.746650 11 12 13 14 15 11 C 0.000000 12 H 2.688258 0.000000 13 H 4.507013 2.513327 0.000000 14 H 1.080622 2.505515 4.681351 0.000000 15 S 4.106656 3.630605 3.938918 4.741376 0.000000 16 O 3.440753 2.297505 3.155508 3.791857 1.471523 17 O 4.453984 4.695069 5.294767 5.199273 1.426306 18 H 2.745458 4.965270 5.959403 3.774771 4.379850 19 H 1.081560 3.767805 5.482992 1.803812 4.684043 16 17 18 19 16 O 0.000000 17 O 2.633821 0.000000 18 H 4.645751 4.059425 0.000000 19 H 4.267203 4.733698 2.141724 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 0.216427 -1.282726 1.585642 2 6 0 0.270342 0.097460 1.456662 3 6 0 -0.775200 0.801267 0.681973 4 6 0 -1.420115 -0.003086 -0.389557 5 6 0 -0.904950 -1.391050 -0.535763 6 6 0 -0.395713 -2.055434 0.577490 7 1 0 -0.643395 2.654040 1.733776 8 1 0 0.746322 -1.783931 2.396214 9 1 0 0.821478 0.698863 2.180287 10 6 0 -1.114099 2.069660 0.956977 11 6 0 -2.406380 0.447203 -1.177005 12 1 0 -1.197694 -1.940361 -1.432644 13 1 0 -0.332542 -3.137781 0.600705 14 1 0 -2.863178 -0.143744 -1.957941 15 16 0 1.620064 0.121645 -0.437824 16 8 0 0.793943 -0.815838 -1.215017 17 8 0 1.884593 1.509652 -0.632272 18 1 0 -1.876459 2.615370 0.421674 19 1 0 -2.825730 1.440948 -1.097076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2956837 1.1016182 0.9362823 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 349.5537417083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000105 -0.000144 0.000332 Ang= 0.04 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) = 0.953541790039E-02 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 1.0003 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 0.000000674 0.000018947 0.000009004 2 6 -0.000007607 -0.000017899 0.000003677 3 6 0.000006176 -0.000006799 0.000003024 4 6 0.000001703 -0.000001498 0.000000377 5 6 -0.000005471 -0.000009056 0.000012563 6 6 -0.000015239 0.000004791 -0.000004973 7 1 0.000000190 -0.000000006 -0.000000254 8 1 0.000002507 -0.000000168 -0.000001314 9 1 0.000002428 -0.000000486 -0.000004591 10 6 -0.000002177 0.000000301 0.000002897 11 6 0.000003912 0.000001110 -0.000005456 12 1 0.000004788 -0.000000999 0.000000605 13 1 0.000002406 -0.000000053 -0.000001890 14 1 -0.000000204 0.000000004 0.000000154 15 16 -0.000015975 -0.000005238 -0.000006680 16 8 0.000016674 0.000017136 -0.000002537 17 8 0.000005496 0.000000123 -0.000005096 18 1 -0.000000237 -0.000000175 0.000000376 19 1 -0.000000044 -0.000000034 0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018947 RMS 0.000006716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020377 RMS 0.000005657 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05329 0.00195 0.01039 0.01087 0.01263 Eigenvalues --- 0.01690 0.01841 0.01938 0.01981 0.02103 Eigenvalues --- 0.02432 0.02891 0.04023 0.04418 0.04547 Eigenvalues --- 0.05347 0.06674 0.07847 0.08271 0.08540 Eigenvalues --- 0.08596 0.10211 0.10456 0.10688 0.10809 Eigenvalues --- 0.10918 0.13694 0.14588 0.14896 0.15680 Eigenvalues --- 0.17938 0.20320 0.26039 0.26388 0.26848 Eigenvalues --- 0.26899 0.27277 0.27933 0.28011 0.28070 Eigenvalues --- 0.31700 0.37094 0.37393 0.39411 0.45842 Eigenvalues --- 0.50322 0.57990 0.61574 0.72830 0.75598 Eigenvalues --- 0.77281 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D3 D31 1 -0.77451 -0.20820 0.20204 0.17296 -0.16894 R18 D10 D21 D32 R2 1 0.16817 -0.15933 0.14833 -0.13541 -0.13205 RFO step: Lambda0=6.998606462D-09 Lambda=-4.08597030D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078655 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62152 -0.00002 0.00000 0.00001 0.00001 2.62153 R2 2.66456 0.00000 0.00000 -0.00002 -0.00002 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80996 0.00000 0.00000 0.00001 0.00001 2.80997 R7 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53484 R8 2.81132 -0.00001 0.00000 0.00000 0.00000 2.81132 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63213 -0.00001 0.00000 0.00002 0.00002 2.63214 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62438 0.00001 0.00000 -0.00010 -0.00010 3.62428 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.78077 -0.00002 0.00000 0.00001 0.00001 2.78079 R19 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 A1 2.08934 0.00000 0.00000 -0.00004 -0.00004 2.08930 A2 2.10311 0.00000 0.00000 0.00002 0.00002 2.10313 A3 2.08354 0.00000 0.00000 0.00002 0.00002 2.08356 A4 2.08809 0.00000 0.00000 -0.00011 -0.00011 2.08798 A5 2.10210 0.00000 0.00000 0.00002 0.00002 2.10212 A6 2.02898 0.00000 0.00000 0.00001 0.00001 2.02899 A7 2.01144 0.00000 0.00000 -0.00001 -0.00001 2.01144 A8 2.11888 0.00000 0.00000 -0.00001 -0.00001 2.11887 A9 2.15276 0.00000 0.00000 0.00001 0.00001 2.15277 A10 2.01010 0.00000 0.00000 -0.00002 -0.00002 2.01007 A11 2.16629 0.00000 0.00000 0.00000 0.00000 2.16630 A12 2.10672 0.00000 0.00000 0.00002 0.00002 2.10675 A13 2.08642 0.00000 0.00000 0.00006 0.00006 2.08647 A14 2.04577 0.00001 0.00000 0.00002 0.00002 2.04579 A15 1.63257 -0.00001 0.00000 -0.00022 -0.00022 1.63235 A16 2.11140 0.00000 0.00000 -0.00005 -0.00005 2.11134 A17 1.67324 0.00002 0.00000 0.00014 0.00014 1.67339 A18 1.66843 -0.00001 0.00000 -0.00001 -0.00001 1.66842 A19 2.05871 0.00001 0.00000 0.00001 0.00001 2.05872 A20 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A21 2.11120 0.00000 0.00000 -0.00003 -0.00003 2.11117 A22 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97356 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28114 0.00000 0.00000 -0.00006 -0.00006 2.28108 A29 2.09590 0.00002 0.00000 -0.00008 -0.00008 2.09582 D1 0.49130 0.00000 0.00000 0.00025 0.00025 0.49155 D2 -3.04099 0.00000 0.00000 0.00004 0.00004 -3.04095 D3 -2.77964 0.00000 0.00000 0.00019 0.00019 -2.77945 D4 -0.02874 0.00000 0.00000 -0.00002 -0.00002 -0.02877 D5 0.02214 0.00000 0.00000 0.00019 0.00019 0.02233 D6 3.00277 0.00000 0.00000 0.00007 0.00007 3.00285 D7 -2.99156 0.00000 0.00000 0.00025 0.00025 -2.99131 D8 -0.01093 0.00000 0.00000 0.00013 0.00013 -0.01080 D9 -0.47538 0.00000 0.00000 -0.00087 -0.00087 -0.47625 D10 2.65062 0.00000 0.00000 -0.00098 -0.00098 2.64964 D11 3.04103 0.00000 0.00000 -0.00067 -0.00067 3.04035 D12 -0.11617 0.00000 0.00000 -0.00078 -0.00078 -0.11695 D13 -0.01393 0.00000 0.00000 0.00099 0.00099 -0.01293 D14 3.11477 0.00000 0.00000 0.00126 0.00126 3.11603 D15 -3.13958 0.00000 0.00000 0.00110 0.00110 -3.13848 D16 -0.01088 0.00000 0.00000 0.00137 0.00137 -0.00951 D17 0.01975 0.00000 0.00000 0.00010 0.00010 0.01985 D18 -3.13222 0.00000 0.00000 0.00014 0.00014 -3.13208 D19 -3.13873 0.00000 0.00000 -0.00002 -0.00002 -3.13875 D20 -0.00752 0.00000 0.00000 0.00002 0.00002 -0.00750 D21 0.51253 0.00000 0.00000 -0.00060 -0.00060 0.51193 D22 -2.92460 0.00000 0.00000 -0.00052 -0.00052 -2.92512 D23 -1.21170 -0.00001 0.00000 -0.00064 -0.00064 -1.21234 D24 -2.61664 0.00000 0.00000 -0.00086 -0.00086 -2.61750 D25 0.22941 0.00000 0.00000 -0.00078 -0.00078 0.22863 D26 1.94231 -0.00001 0.00000 -0.00090 -0.00090 1.94141 D27 3.13342 0.00000 0.00000 -0.00005 -0.00005 3.13336 D28 -0.00606 0.00000 0.00000 -0.00006 -0.00006 -0.00612 D29 -0.02175 0.00000 0.00000 0.00023 0.00023 -0.02153 D30 3.12195 0.00000 0.00000 0.00022 0.00022 3.12218 D31 -0.53177 0.00000 0.00000 -0.00003 -0.00003 -0.53180 D32 2.77170 0.00000 0.00000 0.00008 0.00008 2.77178 D33 2.91671 0.00000 0.00000 -0.00013 -0.00013 2.91658 D34 -0.06300 0.00000 0.00000 -0.00002 -0.00002 -0.06302 D35 1.16900 0.00000 0.00000 -0.00020 -0.00020 1.16880 D36 -1.81072 0.00000 0.00000 -0.00008 -0.00008 -1.81081 D37 0.97753 -0.00001 0.00000 -0.00002 -0.00002 0.97751 D38 -1.12031 -0.00001 0.00000 -0.00007 -0.00007 -1.12037 D39 3.03359 0.00000 0.00000 -0.00004 -0.00004 3.03355 D40 -1.84483 -0.00001 0.00000 -0.00010 -0.00010 -1.84493 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002287 0.001800 NO RMS Displacement 0.000787 0.001200 YES Predicted change in Energy=-1.693057D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114060 -1.317872 1.569009 2 6 0 0.269450 0.056075 1.456805 3 6 0 -0.718137 0.843415 0.686465 4 6 0 -1.414132 0.101186 -0.397868 5 6 0 -1.001290 -1.319034 -0.558337 6 6 0 -0.547868 -2.031842 0.549092 7 1 0 -0.457727 2.668690 1.762092 8 1 0 0.601805 -1.865955 2.375689 9 1 0 0.859465 0.607065 2.189851 10 6 0 -0.965540 2.129600 0.975972 11 6 0 -2.359961 0.631940 -1.184801 12 1 0 -1.328763 -1.835010 -1.462975 13 1 0 -0.564244 -3.116107 0.559594 14 1 0 -2.854332 0.085320 -1.975086 15 16 0 1.626810 0.003790 -0.431419 16 8 0 0.738509 -0.861737 -1.223369 17 8 0 1.993019 1.370904 -0.608218 18 1 0 -1.683521 2.735740 0.444336 19 1 0 -2.705605 1.652844 -1.095027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387251 0.000000 3 C 2.478427 1.479410 0.000000 4 C 2.866654 2.505253 1.486973 0.000000 5 C 2.402001 2.750727 2.511154 1.487688 0.000000 6 C 1.410011 2.418956 2.883568 2.489369 1.392869 7 H 4.031984 2.729055 2.134576 3.488870 4.645621 8 H 1.090423 2.156155 3.454911 3.953007 3.387852 9 H 2.155564 1.090443 2.192000 3.481588 3.837292 10 C 3.660914 2.460875 1.341378 2.490609 3.774713 11 C 4.184019 3.771406 2.498389 1.339983 2.458606 12 H 3.397366 3.828263 3.488111 2.211469 1.091714 13 H 2.170867 3.400407 3.964542 3.462661 2.161076 14 H 4.831243 4.640769 3.495982 2.135894 2.722711 15 S 2.834946 2.326059 2.730094 3.042687 2.944976 16 O 2.897477 2.871538 2.945646 2.498508 1.917887 17 O 3.937045 2.993958 3.050379 3.642130 4.025437 18 H 4.574708 3.466957 2.138103 2.778983 4.232255 19 H 4.885975 4.232312 2.789071 2.135784 3.467677 6 7 8 9 10 6 C 0.000000 7 H 4.855357 0.000000 8 H 2.164653 4.697032 0.000000 9 H 3.411232 2.483600 2.493341 0.000000 10 C 4.204078 1.080035 4.514447 2.668756 0.000000 11 C 3.658661 4.055987 5.261998 4.664076 2.975960 12 H 2.167246 5.607412 4.296905 4.908688 4.668889 13 H 1.084439 5.909418 2.494143 4.306588 5.277485 14 H 4.021645 5.136537 5.889108 5.604571 4.056521 15 S 3.135989 4.032180 3.525115 2.797109 3.635946 16 O 2.483049 4.775759 3.739032 3.717806 4.085215 17 O 4.401608 3.648119 4.616972 3.114095 3.440691 18 H 4.902093 1.800986 5.488937 3.747648 1.079602 19 H 4.575573 3.774656 5.946997 4.959214 2.746663 11 12 13 14 15 11 C 0.000000 12 H 2.688232 0.000000 13 H 4.507257 2.513261 0.000000 14 H 1.080623 2.505451 4.681692 0.000000 15 S 4.105668 3.630524 3.939109 4.740273 0.000000 16 O 3.439924 2.297452 3.155679 3.790845 1.471530 17 O 4.452747 4.694969 5.294964 5.197872 1.426313 18 H 2.745475 4.965425 5.959042 3.774801 4.380502 19 H 1.081561 3.767785 5.483255 1.803817 4.682902 16 17 18 19 16 O 0.000000 17 O 2.633798 0.000000 18 H 4.646430 4.060492 0.000000 19 H 4.266323 4.732181 2.141718 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 0.217060 -1.282723 1.585659 2 6 0 0.270243 0.097494 1.456662 3 6 0 -0.775907 0.800623 0.682172 4 6 0 -1.419778 -0.003831 -0.389918 5 6 0 -0.904003 -1.391593 -0.535891 6 6 0 -0.394652 -2.055713 0.577479 7 1 0 -0.646332 2.652898 1.735120 8 1 0 0.747242 -1.783657 2.396210 9 1 0 0.821065 0.699217 2.180257 10 6 0 -1.116274 2.068462 0.957904 11 6 0 -2.405433 0.446305 -1.178218 12 1 0 -1.196294 -1.941113 -1.432793 13 1 0 -0.330986 -3.138032 0.600705 14 1 0 -2.861431 -0.144700 -1.959579 15 16 0 1.619903 0.122716 -0.437629 16 8 0 0.794559 -0.815353 -1.214954 17 8 0 1.883565 1.510878 -0.632195 18 1 0 -1.879201 2.613626 0.422855 19 1 0 -2.825040 1.439969 -1.098616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954912 1.1016538 0.9364508 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 349.5553062503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000072 0.000107 -0.000317 Ang= -0.04 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) = 0.953540097947E-02 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0003 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 0.000000369 0.000001942 0.000000973 2 6 -0.000000701 -0.000001444 0.000000677 3 6 0.000000236 -0.000000157 0.000000039 4 6 0.000000876 -0.000000311 0.000000245 5 6 -0.000001322 -0.000001115 0.000001283 6 6 -0.000001320 0.000000333 -0.000001818 7 1 0.000000001 -0.000000001 -0.000000011 8 1 0.000000128 -0.000000002 -0.000000018 9 1 -0.000000055 0.000000016 -0.000000093 10 6 -0.000000015 0.000000011 0.000000091 11 6 -0.000000115 -0.000000136 -0.000000142 12 1 0.000000835 0.000000352 -0.000000050 13 1 0.000000239 -0.000000034 -0.000000118 14 1 0.000000007 0.000000008 -0.000000024 15 16 -0.000000278 -0.000000271 -0.000001175 16 8 0.000000737 0.000000781 0.000000453 17 8 0.000000415 0.000000040 -0.000000361 18 1 -0.000000010 -0.000000007 0.000000017 19 1 -0.000000029 -0.000000004 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001942 RMS 0.000000633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004267 RMS 0.000000666 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05080 0.00204 0.01044 0.01184 0.01286 Eigenvalues --- 0.01691 0.01843 0.01943 0.01977 0.02105 Eigenvalues --- 0.02418 0.02889 0.04035 0.04417 0.04548 Eigenvalues --- 0.05338 0.06677 0.07843 0.08274 0.08540 Eigenvalues --- 0.08596 0.10209 0.10456 0.10688 0.10808 Eigenvalues --- 0.10918 0.13693 0.14590 0.14895 0.15682 Eigenvalues --- 0.17938 0.20363 0.26039 0.26388 0.26848 Eigenvalues --- 0.26899 0.27275 0.27933 0.28012 0.28070 Eigenvalues --- 0.31541 0.37091 0.37387 0.39408 0.45825 Eigenvalues --- 0.50321 0.57995 0.61570 0.72823 0.75598 Eigenvalues --- 0.77281 Eigenvectors required to have negative eigenvalues: R12 D9 D1 D31 D3 1 -0.77556 -0.20924 0.20500 -0.17539 0.17308 R18 D10 D21 D32 R2 1 0.16720 -0.15943 0.15626 -0.13901 -0.13170 RFO step: Lambda0=8.563837833D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62153 0.00000 0.00000 0.00000 0.00000 2.62153 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R7 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62428 0.00000 0.00000 -0.00004 -0.00004 3.62425 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.78079 0.00000 0.00000 0.00000 0.00000 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A5 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A8 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A9 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A10 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A11 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A12 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A13 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A14 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A15 1.63235 0.00000 0.00000 0.00000 0.00000 1.63235 A16 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A17 1.67339 0.00000 0.00000 0.00001 0.00001 1.67340 A18 1.66842 0.00000 0.00000 -0.00001 -0.00001 1.66841 A19 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A20 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A21 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A22 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 A29 2.09582 0.00000 0.00000 0.00001 0.00001 2.09583 D1 0.49155 0.00000 0.00000 0.00001 0.00001 0.49156 D2 -3.04095 0.00000 0.00000 0.00000 0.00000 -3.04095 D3 -2.77945 0.00000 0.00000 0.00001 0.00001 -2.77944 D4 -0.02877 0.00000 0.00000 0.00000 0.00000 -0.02877 D5 0.02233 0.00000 0.00000 0.00000 0.00000 0.02233 D6 3.00285 0.00000 0.00000 -0.00001 -0.00001 3.00284 D7 -2.99131 0.00000 0.00000 0.00000 0.00000 -2.99131 D8 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D9 -0.47625 0.00000 0.00000 -0.00001 -0.00001 -0.47625 D10 2.64964 0.00000 0.00000 -0.00001 -0.00001 2.64963 D11 3.04035 0.00000 0.00000 0.00000 0.00000 3.04036 D12 -0.11695 0.00000 0.00000 0.00000 0.00000 -0.11695 D13 -0.01293 0.00000 0.00000 -0.00001 -0.00001 -0.01294 D14 3.11603 0.00000 0.00000 -0.00001 -0.00001 3.11602 D15 -3.13848 0.00000 0.00000 -0.00001 -0.00001 -3.13848 D16 -0.00951 0.00000 0.00000 -0.00001 -0.00001 -0.00952 D17 0.01985 0.00000 0.00000 0.00000 0.00000 0.01985 D18 -3.13208 0.00000 0.00000 0.00000 0.00000 -3.13208 D19 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D20 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D21 0.51193 0.00000 0.00000 0.00002 0.00002 0.51195 D22 -2.92512 0.00000 0.00000 0.00002 0.00002 -2.92510 D23 -1.21234 0.00000 0.00000 0.00000 0.00000 -1.21234 D24 -2.61750 0.00000 0.00000 0.00002 0.00002 -2.61748 D25 0.22863 0.00000 0.00000 0.00002 0.00002 0.22865 D26 1.94141 0.00000 0.00000 0.00001 0.00001 1.94142 D27 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D28 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D29 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D30 3.12218 0.00000 0.00000 0.00000 0.00000 3.12218 D31 -0.53180 0.00000 0.00000 -0.00001 -0.00001 -0.53181 D32 2.77178 0.00000 0.00000 -0.00001 -0.00001 2.77177 D33 2.91658 0.00000 0.00000 -0.00001 -0.00001 2.91657 D34 -0.06302 0.00000 0.00000 -0.00001 -0.00001 -0.06303 D35 1.16880 0.00000 0.00000 0.00000 0.00000 1.16880 D36 -1.81081 0.00000 0.00000 0.00000 0.00000 -1.81080 D37 0.97751 0.00000 0.00000 0.00000 0.00000 0.97751 D38 -1.12037 0.00000 0.00000 0.00000 0.00000 -1.12037 D39 3.03355 0.00000 0.00000 0.00000 0.00000 3.03356 D40 -1.84493 0.00000 0.00000 -0.00002 -0.00002 -1.84495 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.758318D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,11) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,16) 1.9179 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0844 -DE/DX = 0.0 ! ! R14 R(7,10) 1.08 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0796 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0816 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4715 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.708 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.5005 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3792 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6326 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.4428 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.2526 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2468 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4021 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3446 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1687 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.1196 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7077 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5461 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2152 -DE/DX = 0.0 ! ! A15 A(4,5,16) 93.5268 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.971 -DE/DX = 0.0 ! ! A17 A(6,5,16) 95.878 -DE/DX = 0.0 ! ! A18 A(12,5,16) 95.5934 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9561 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.4217 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.9611 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.2968 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.6917 -DE/DX = 0.0 ! ! A24 A(7,10,18) 113.0091 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.5075 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.4153 -DE/DX = 0.0 ! ! A27 A(14,11,19) 113.0771 -DE/DX = 0.0 ! ! A28 A(16,15,17) 130.6963 -DE/DX = 0.0 ! ! A29 A(5,16,15) 120.0817 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 28.1637 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -174.2337 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -159.2507 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -1.6481 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2795 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 172.0505 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -171.3897 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.6186 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -27.2869 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 151.813 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 174.1994 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.7008 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7411 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.5353 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.8214 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.545 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 1.1375 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -179.455 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.8371 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) -0.4296 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 29.3317 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -167.597 -DE/DX = 0.0 ! ! D23 D(3,4,5,16) -69.4621 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -149.9715 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) 13.0998 -DE/DX = 0.0 ! ! D26 D(11,4,5,16) 111.2347 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 179.5284 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) -0.3506 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.2334 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 178.8877 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -30.47 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 158.8111 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 167.108 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -3.6109 -DE/DX = 0.0 ! ! D35 D(16,5,6,1) 66.9673 -DE/DX = 0.0 ! ! D36 D(16,5,6,13) -103.7516 -DE/DX = 0.0 ! ! D37 D(4,5,16,15) 56.007 -DE/DX = 0.0 ! ! D38 D(6,5,16,15) -64.1927 -DE/DX = 0.0 ! ! D39 D(12,5,16,15) 173.8098 -DE/DX = 0.0 ! ! D40 D(17,15,16,5) -105.7068 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114060 -1.317872 1.569009 2 6 0 0.269450 0.056075 1.456805 3 6 0 -0.718137 0.843415 0.686465 4 6 0 -1.414132 0.101186 -0.397868 5 6 0 -1.001290 -1.319034 -0.558337 6 6 0 -0.547868 -2.031842 0.549092 7 1 0 -0.457727 2.668690 1.762092 8 1 0 0.601805 -1.865955 2.375689 9 1 0 0.859465 0.607065 2.189851 10 6 0 -0.965540 2.129600 0.975972 11 6 0 -2.359961 0.631940 -1.184801 12 1 0 -1.328763 -1.835010 -1.462975 13 1 0 -0.564244 -3.116107 0.559594 14 1 0 -2.854332 0.085320 -1.975086 15 16 0 1.626810 0.003790 -0.431419 16 8 0 0.738509 -0.861737 -1.223369 17 8 0 1.993019 1.370904 -0.608218 18 1 0 -1.683521 2.735740 0.444336 19 1 0 -2.705605 1.652844 -1.095027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387251 0.000000 3 C 2.478427 1.479410 0.000000 4 C 2.866654 2.505253 1.486973 0.000000 5 C 2.402001 2.750727 2.511154 1.487688 0.000000 6 C 1.410011 2.418956 2.883568 2.489369 1.392869 7 H 4.031984 2.729055 2.134576 3.488870 4.645621 8 H 1.090423 2.156155 3.454911 3.953007 3.387852 9 H 2.155564 1.090443 2.192000 3.481588 3.837292 10 C 3.660914 2.460875 1.341378 2.490609 3.774713 11 C 4.184019 3.771406 2.498389 1.339983 2.458606 12 H 3.397366 3.828263 3.488111 2.211469 1.091714 13 H 2.170867 3.400407 3.964542 3.462661 2.161076 14 H 4.831243 4.640769 3.495982 2.135894 2.722711 15 S 2.834946 2.326059 2.730094 3.042687 2.944976 16 O 2.897477 2.871538 2.945646 2.498508 1.917887 17 O 3.937045 2.993958 3.050379 3.642130 4.025437 18 H 4.574708 3.466957 2.138103 2.778983 4.232255 19 H 4.885975 4.232312 2.789071 2.135784 3.467677 6 7 8 9 10 6 C 0.000000 7 H 4.855357 0.000000 8 H 2.164653 4.697032 0.000000 9 H 3.411232 2.483600 2.493341 0.000000 10 C 4.204078 1.080035 4.514447 2.668756 0.000000 11 C 3.658661 4.055987 5.261998 4.664076 2.975960 12 H 2.167246 5.607412 4.296905 4.908688 4.668889 13 H 1.084439 5.909418 2.494143 4.306588 5.277485 14 H 4.021645 5.136537 5.889108 5.604571 4.056521 15 S 3.135989 4.032180 3.525115 2.797109 3.635946 16 O 2.483049 4.775759 3.739032 3.717806 4.085215 17 O 4.401608 3.648119 4.616972 3.114095 3.440691 18 H 4.902093 1.800986 5.488937 3.747648 1.079602 19 H 4.575573 3.774656 5.946997 4.959214 2.746663 11 12 13 14 15 11 C 0.000000 12 H 2.688232 0.000000 13 H 4.507257 2.513261 0.000000 14 H 1.080623 2.505451 4.681692 0.000000 15 S 4.105668 3.630524 3.939109 4.740273 0.000000 16 O 3.439924 2.297452 3.155679 3.790845 1.471530 17 O 4.452747 4.694969 5.294964 5.197872 1.426313 18 H 2.745475 4.965425 5.959042 3.774801 4.380502 19 H 1.081561 3.767785 5.483255 1.803817 4.682902 16 17 18 19 16 O 0.000000 17 O 2.633798 0.000000 18 H 4.646430 4.060492 0.000000 19 H 4.266323 4.732181 2.141718 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 0.217060 -1.282723 1.585659 2 6 0 0.270243 0.097494 1.456662 3 6 0 -0.775907 0.800623 0.682172 4 6 0 -1.419778 -0.003831 -0.389918 5 6 0 -0.904003 -1.391593 -0.535891 6 6 0 -0.394652 -2.055713 0.577479 7 1 0 -0.646332 2.652898 1.735120 8 1 0 0.747242 -1.783657 2.396210 9 1 0 0.821065 0.699217 2.180257 10 6 0 -1.116274 2.068462 0.957904 11 6 0 -2.405433 0.446305 -1.178218 12 1 0 -1.196294 -1.941113 -1.432793 13 1 0 -0.330986 -3.138032 0.600705 14 1 0 -2.861431 -0.144700 -1.959579 15 16 0 1.619903 0.122716 -0.437629 16 8 0 0.794559 -0.815353 -1.214954 17 8 0 1.883565 1.510878 -0.632195 18 1 0 -1.879201 2.613626 0.422855 19 1 0 -2.825040 1.439969 -1.098616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954912 1.1016538 0.9364508 ********************************************************************** 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 -- -1.16841 -1.10719 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005668 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021838 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877254 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339785 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838984 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863392 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832235 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.358003 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319880 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856825 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833275 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843403 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.830051 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.610836 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.612420 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838873 Mulliken charges: 1 1 C -0.005668 2 C -0.345791 3 C 0.069563 4 C -0.021838 5 C 0.122746 6 C -0.339785 7 H 0.161016 8 H 0.136608 9 H 0.167765 10 C -0.358003 11 C -0.319880 12 H 0.143175 13 H 0.166725 14 H 0.156597 15 S 1.169949 16 O -0.610836 17 O -0.612420 18 H 0.158951 19 H 0.161127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130940 2 C -0.178025 3 C 0.069563 4 C -0.021838 5 C 0.265920 6 C -0.173060 10 C -0.038036 11 C -0.002156 15 S 1.169949 16 O -0.610836 17 O -0.612420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6159 Y= -1.0777 Z= 1.4844 Tot= 1.9350 N-N= 3.495553062503D+02 E-N=-6.274444907414D+02 KE=-3.453927843165D+01 1|1| IMPERIAL COLLEGE-CHWS-109|FTS|RPM6|ZDO|C8H8O2S1|DK1814|07-Feb-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.1140600719,-1.3178718467,1.5 690092134|C,0.2694495917,0.0560752216,1.456804729|C,-0.7181369731,0.84 3415233,0.6864646316|C,-1.4141324652,0.1011864752,-0.3978678458|C,-1.0 012901523,-1.3190342998,-0.5583365018|C,-0.5478677814,-2.0318418456,0. 5490922256|H,-0.4577268078,2.6686895181,1.7620923363|H,0.6018050479,-1 .8659545765,2.3756887364|H,0.8594654505,0.6070649866,2.1898514288|C,-0 .9655403309,2.1295999307,0.975972447|C,-2.3599614949,0.6319396446,-1.1 84801098|H,-1.3287632111,-1.8350098924,-1.4629747927|H,-0.5642438972,- 3.1161068041,0.5595938781|H,-2.8543318256,0.0853199311,-1.9750860975|S ,1.6268103523,0.0037899715,-0.4314193908|O,0.7385094667,-0.8617367606, -1.223369264|O,1.9930192292,1.3709042263,-0.6082177186|H,-1.6835214671 ,2.7357398515,0.4443360034|H,-2.7056048036,1.6528440355,-1.0950269204| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=9.327e-009|RMSF= 6.335e-007|Dipole=-0.2758243,-0.4117565,0.5778505|PG=C01 [X(C8H8O2S1)] ||@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 07 17:58:58 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1140600719,-1.3178718467,1.5690092134 C,0,0.2694495917,0.0560752216,1.456804729 C,0,-0.7181369731,0.843415233,0.6864646316 C,0,-1.4141324652,0.1011864752,-0.3978678458 C,0,-1.0012901523,-1.3190342998,-0.5583365018 C,0,-0.5478677814,-2.0318418456,0.5490922256 H,0,-0.4577268078,2.6686895181,1.7620923363 H,0,0.6018050479,-1.8659545765,2.3756887364 H,0,0.8594654505,0.6070649866,2.1898514288 C,0,-0.9655403309,2.1295999307,0.975972447 C,0,-2.3599614949,0.6319396446,-1.184801098 H,0,-1.3287632111,-1.8350098924,-1.4629747927 H,0,-0.5642438972,-3.1161068041,0.5595938781 H,0,-2.8543318256,0.0853199311,-1.9750860975 S,0,1.6268103523,0.0037899715,-0.4314193908 O,0,0.7385094667,-0.8617367606,-1.223369264 O,0,1.9930192292,1.3709042263,-0.6082177186 H,0,-1.6835214671,2.7357398515,0.4443360034 H,0,-2.7056048036,1.6528440355,-1.0950269204 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4794 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4877 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.34 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(5,16) 1.9179 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0844 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.08 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0806 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0816 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.708 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.5005 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3792 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6326 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.4428 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.2526 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2468 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.4021 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.3446 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.1687 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.1196 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7077 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.5461 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2152 calculate D2E/DX2 analytically ! ! A15 A(4,5,16) 93.5268 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 120.971 calculate D2E/DX2 analytically ! ! A17 A(6,5,16) 95.878 calculate D2E/DX2 analytically ! ! A18 A(12,5,16) 95.5934 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 117.9561 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 120.4217 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.9611 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.2968 calculate D2E/DX2 analytically ! ! A23 A(3,10,18) 123.6917 calculate D2E/DX2 analytically ! ! A24 A(7,10,18) 113.0091 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.5075 calculate D2E/DX2 analytically ! ! A26 A(4,11,19) 123.4153 calculate D2E/DX2 analytically ! ! A27 A(14,11,19) 113.0771 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 130.6963 calculate D2E/DX2 analytically ! ! A29 A(5,16,15) 120.0817 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 28.1637 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -174.2337 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -159.2507 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -1.6481 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2795 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 172.0505 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -171.3897 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.6186 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -27.2869 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 151.813 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 174.1994 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.7008 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.7411 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.5353 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.8214 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.545 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 1.1375 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -179.455 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.8371 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) -0.4296 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 29.3317 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -167.597 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,16) -69.4621 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) -149.9715 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) 13.0998 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,16) 111.2347 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 179.5284 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) -0.3506 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -1.2334 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 178.8877 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -30.47 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 158.8111 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 167.108 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -3.6109 calculate D2E/DX2 analytically ! ! D35 D(16,5,6,1) 66.9673 calculate D2E/DX2 analytically ! ! D36 D(16,5,6,13) -103.7516 calculate D2E/DX2 analytically ! ! D37 D(4,5,16,15) 56.007 calculate D2E/DX2 analytically ! ! D38 D(6,5,16,15) -64.1927 calculate D2E/DX2 analytically ! ! D39 D(12,5,16,15) 173.8098 calculate D2E/DX2 analytically ! ! D40 D(17,15,16,5) -105.7068 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.114060 -1.317872 1.569009 2 6 0 0.269450 0.056075 1.456805 3 6 0 -0.718137 0.843415 0.686465 4 6 0 -1.414132 0.101186 -0.397868 5 6 0 -1.001290 -1.319034 -0.558337 6 6 0 -0.547868 -2.031842 0.549092 7 1 0 -0.457727 2.668690 1.762092 8 1 0 0.601805 -1.865955 2.375689 9 1 0 0.859465 0.607065 2.189851 10 6 0 -0.965540 2.129600 0.975972 11 6 0 -2.359961 0.631940 -1.184801 12 1 0 -1.328763 -1.835010 -1.462975 13 1 0 -0.564244 -3.116107 0.559594 14 1 0 -2.854332 0.085320 -1.975086 15 16 0 1.626810 0.003790 -0.431419 16 8 0 0.738509 -0.861737 -1.223369 17 8 0 1.993019 1.370904 -0.608218 18 1 0 -1.683521 2.735740 0.444336 19 1 0 -2.705605 1.652844 -1.095027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387251 0.000000 3 C 2.478427 1.479410 0.000000 4 C 2.866654 2.505253 1.486973 0.000000 5 C 2.402001 2.750727 2.511154 1.487688 0.000000 6 C 1.410011 2.418956 2.883568 2.489369 1.392869 7 H 4.031984 2.729055 2.134576 3.488870 4.645621 8 H 1.090423 2.156155 3.454911 3.953007 3.387852 9 H 2.155564 1.090443 2.192000 3.481588 3.837292 10 C 3.660914 2.460875 1.341378 2.490609 3.774713 11 C 4.184019 3.771406 2.498389 1.339983 2.458606 12 H 3.397366 3.828263 3.488111 2.211469 1.091714 13 H 2.170867 3.400407 3.964542 3.462661 2.161076 14 H 4.831243 4.640769 3.495982 2.135894 2.722711 15 S 2.834946 2.326059 2.730094 3.042687 2.944976 16 O 2.897477 2.871538 2.945646 2.498508 1.917887 17 O 3.937045 2.993958 3.050379 3.642130 4.025437 18 H 4.574708 3.466957 2.138103 2.778983 4.232255 19 H 4.885975 4.232312 2.789071 2.135784 3.467677 6 7 8 9 10 6 C 0.000000 7 H 4.855357 0.000000 8 H 2.164653 4.697032 0.000000 9 H 3.411232 2.483600 2.493341 0.000000 10 C 4.204078 1.080035 4.514447 2.668756 0.000000 11 C 3.658661 4.055987 5.261998 4.664076 2.975960 12 H 2.167246 5.607412 4.296905 4.908688 4.668889 13 H 1.084439 5.909418 2.494143 4.306588 5.277485 14 H 4.021645 5.136537 5.889108 5.604571 4.056521 15 S 3.135989 4.032180 3.525115 2.797109 3.635946 16 O 2.483049 4.775759 3.739032 3.717806 4.085215 17 O 4.401608 3.648119 4.616972 3.114095 3.440691 18 H 4.902093 1.800986 5.488937 3.747648 1.079602 19 H 4.575573 3.774656 5.946997 4.959214 2.746663 11 12 13 14 15 11 C 0.000000 12 H 2.688232 0.000000 13 H 4.507257 2.513261 0.000000 14 H 1.080623 2.505451 4.681692 0.000000 15 S 4.105668 3.630524 3.939109 4.740273 0.000000 16 O 3.439924 2.297452 3.155679 3.790845 1.471530 17 O 4.452747 4.694969 5.294964 5.197872 1.426313 18 H 2.745475 4.965425 5.959042 3.774801 4.380502 19 H 1.081561 3.767785 5.483255 1.803817 4.682902 16 17 18 19 16 O 0.000000 17 O 2.633798 0.000000 18 H 4.646430 4.060492 0.000000 19 H 4.266323 4.732181 2.141718 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 0.217060 -1.282723 1.585659 2 6 0 0.270243 0.097494 1.456662 3 6 0 -0.775907 0.800623 0.682172 4 6 0 -1.419778 -0.003831 -0.389918 5 6 0 -0.904003 -1.391593 -0.535891 6 6 0 -0.394652 -2.055713 0.577479 7 1 0 -0.646332 2.652898 1.735120 8 1 0 0.747242 -1.783657 2.396210 9 1 0 0.821065 0.699217 2.180257 10 6 0 -1.116274 2.068462 0.957904 11 6 0 -2.405433 0.446305 -1.178218 12 1 0 -1.196294 -1.941113 -1.432793 13 1 0 -0.330986 -3.138032 0.600705 14 1 0 -2.861431 -0.144700 -1.959579 15 16 0 1.619903 0.122716 -0.437629 16 8 0 0.794559 -0.815353 -1.214954 17 8 0 1.883565 1.510878 -0.632195 18 1 0 -1.879201 2.613626 0.422855 19 1 0 -2.825040 1.439969 -1.098616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954912 1.1016538 0.9364508 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 349.5553062503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\otherexoTS.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) = 0.953540097947E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10719 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005668 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930437 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021838 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877254 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339785 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838984 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863392 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832235 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.358003 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319880 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856825 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833275 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843403 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.830051 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.610836 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.612420 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838873 Mulliken charges: 1 1 C -0.005668 2 C -0.345791 3 C 0.069563 4 C -0.021838 5 C 0.122746 6 C -0.339785 7 H 0.161016 8 H 0.136608 9 H 0.167765 10 C -0.358003 11 C -0.319880 12 H 0.143175 13 H 0.166725 14 H 0.156597 15 S 1.169949 16 O -0.610836 17 O -0.612420 18 H 0.158951 19 H 0.161127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130940 2 C -0.178025 3 C 0.069563 4 C -0.021838 5 C 0.265920 6 C -0.173060 10 C -0.038036 11 C -0.002156 15 S 1.169949 16 O -0.610836 17 O -0.612420 APT charges: 1 1 C 0.316019 2 C -0.604786 3 C 0.124505 4 C -0.021274 5 C 0.317507 6 C -0.749245 7 H 0.213618 8 H 0.156112 9 H 0.180119 10 C -0.441862 11 C -0.384223 12 H 0.142620 13 H 0.217131 14 H 0.211955 15 S 1.197293 16 O -0.518524 17 O -0.678061 18 H 0.158399 19 H 0.162701 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472131 2 C -0.424667 3 C 0.124505 4 C -0.021274 5 C 0.460127 6 C -0.532113 10 C -0.069845 11 C -0.009568 15 S 1.197293 16 O -0.518524 17 O -0.678061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6159 Y= -1.0777 Z= 1.4844 Tot= 1.9350 N-N= 3.495553062503D+02 E-N=-6.274444907222D+02 KE=-3.453927843044D+01 Exact polarizability: 93.855 11.210 130.083 19.080 6.224 92.202 Approx polarizability: 69.756 17.920 123.297 17.783 5.508 75.215 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 --- -482.8120 -1.3293 -1.0481 -0.0378 0.0699 0.4962 Low frequencies --- 2.1100 53.3865 97.6082 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9096402 14.0319777 46.6146636 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 -- -482.8120 53.3865 97.6082 Red. masses -- 9.3135 4.0846 6.4755 Frc consts -- 1.2791 0.0069 0.0363 IR Inten -- 36.8312 0.2384 1.9950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 -0.05 0.04 0.01 0.03 -0.07 -0.11 0.02 2 6 0.24 0.05 -0.29 0.05 0.01 0.01 -0.02 -0.11 0.07 3 6 0.01 0.02 0.00 -0.01 -0.01 0.07 0.11 -0.02 -0.01 4 6 0.02 0.04 -0.02 0.07 0.04 -0.02 0.06 0.00 0.00 5 6 0.45 0.19 -0.24 -0.02 0.00 0.06 0.02 -0.01 -0.03 6 6 0.07 0.02 0.07 -0.02 0.01 0.07 -0.05 -0.06 -0.03 7 1 0.01 0.01 0.00 -0.21 -0.12 0.28 0.38 0.05 -0.17 8 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 9 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 10 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 11 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 12 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 13 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 14 1 0.03 0.00 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 15 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 16 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 17 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 -0.41 0.12 -0.07 18 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.16 -0.24 19 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 4 5 6 A A A Frequencies -- 146.6813 181.2491 222.1738 Red. masses -- 6.8150 10.3138 5.5514 Frc consts -- 0.0864 0.1996 0.1614 IR Inten -- 5.2156 0.3190 14.9250 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.04 0.12 0.16 -0.09 -0.03 0.02 0.09 2 6 0.06 -0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 3 6 0.04 -0.04 -0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 4 6 0.01 -0.07 0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 5 6 -0.04 -0.09 0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 6 6 0.08 -0.05 0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 7 1 0.21 0.07 -0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 8 1 0.18 0.04 0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 9 1 0.07 0.03 -0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 10 6 0.14 0.02 -0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 11 6 0.20 0.00 -0.17 -0.11 0.03 0.06 0.06 0.00 0.04 12 1 -0.12 -0.16 0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 13 1 0.10 -0.04 0.13 0.04 0.12 0.03 0.38 0.06 -0.21 14 1 0.24 -0.01 -0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 15 16 -0.14 0.01 -0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 16 8 -0.25 0.14 -0.13 0.14 -0.14 -0.12 -0.04 -0.03 -0.16 17 8 0.00 0.03 0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 18 1 0.16 0.01 -0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 19 1 0.32 0.06 -0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 7 8 9 A A A Frequencies -- 252.8221 296.5682 327.8729 Red. masses -- 4.6260 11.4270 3.0705 Frc consts -- 0.1742 0.5921 0.1945 IR Inten -- 13.9001 40.5966 16.2756 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 0.02 0.04 -0.03 2 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 -0.01 0.03 -0.04 3 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 -0.02 0.06 -0.02 4 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 -0.01 0.05 -0.02 5 6 -0.13 0.00 0.03 -0.01 0.00 0.05 -0.03 0.03 0.01 6 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 0.02 0.03 -0.03 7 1 0.07 0.11 -0.20 0.10 -0.06 0.04 0.32 -0.15 0.26 8 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 0.05 0.05 -0.04 9 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 0.03 -0.04 10 6 0.00 0.04 -0.10 0.04 -0.03 0.06 0.16 0.06 0.19 11 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 -0.04 -0.19 -0.12 12 1 -0.21 0.01 0.05 0.11 0.00 0.01 -0.04 0.03 0.02 13 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 0.06 0.03 -0.04 14 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 0.10 -0.40 -0.06 15 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 -0.09 0.00 0.06 16 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 0.08 -0.03 -0.07 17 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 0.02 -0.03 -0.01 18 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 0.20 0.27 0.37 19 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 -0.21 -0.25 -0.31 10 11 12 A A A Frequencies -- 334.9970 401.4634 427.4568 Red. masses -- 7.2782 2.5835 3.0200 Frc consts -- 0.4812 0.2453 0.3251 IR Inten -- 72.0756 0.0323 2.6790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 2 6 0.15 0.03 -0.06 -0.04 0.03 -0.05 0.05 0.00 -0.10 3 6 0.16 0.00 -0.11 -0.06 -0.07 -0.11 -0.17 -0.04 0.16 4 6 0.15 -0.04 -0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 5 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 6 6 0.01 0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 7 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 8 1 -0.19 0.05 0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 9 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 10 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 11 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 12 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 13 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 14 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 15 16 -0.21 -0.01 0.19 0.02 0.00 -0.02 0.00 0.01 0.00 16 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 17 8 0.01 -0.08 -0.07 0.00 0.01 0.01 0.02 0.01 0.00 18 1 -0.17 -0.21 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 19 1 0.21 0.19 0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 13 14 15 A A A Frequencies -- 455.3159 490.9748 550.0932 Red. masses -- 2.7441 3.6164 3.3715 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1853 3.2482 3.2672 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.01 0.02 0.00 -0.05 0.15 -0.04 0.17 -0.09 2 6 -0.05 0.00 0.08 0.16 -0.06 0.09 0.06 0.14 0.14 3 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 0.06 -0.06 0.01 4 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 0.07 -0.10 0.01 5 6 0.08 0.04 -0.03 -0.07 0.17 0.01 -0.08 -0.10 -0.17 6 6 -0.11 0.10 0.12 0.06 0.17 -0.05 -0.06 0.12 -0.10 7 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 0.34 0.04 -0.24 8 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 -0.08 0.03 -0.13 9 1 -0.08 0.10 0.02 0.16 -0.03 0.06 0.02 0.13 0.17 10 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 0.05 -0.07 0.02 11 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 0.07 -0.06 0.04 12 1 0.16 -0.07 0.01 -0.09 0.14 0.03 -0.10 -0.10 -0.16 13 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 0.13 0.07 14 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 0.31 0.09 -0.21 15 16 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 16 8 0.02 0.01 -0.05 0.03 -0.03 0.01 -0.06 0.02 0.08 17 8 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 18 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 -0.23 -0.20 0.29 19 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 -0.15 -0.18 0.31 16 17 18 A A A Frequencies -- 596.8176 603.7319 720.9584 Red. masses -- 1.1845 1.4057 3.5492 Frc consts -- 0.2486 0.3019 1.0869 IR Inten -- 5.4546 5.3318 5.5903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 -0.01 0.05 -0.03 0.02 0.02 -0.07 2 6 0.06 0.02 -0.04 0.03 0.05 0.03 -0.02 0.03 0.07 3 6 -0.02 -0.02 0.04 -0.04 -0.05 0.06 0.22 0.08 -0.20 4 6 0.00 -0.01 0.01 -0.05 -0.06 0.07 -0.24 -0.09 0.20 5 6 -0.05 -0.02 0.00 0.02 0.00 -0.07 0.07 0.03 0.02 6 6 0.02 0.02 -0.02 -0.04 0.05 -0.02 -0.04 -0.05 0.02 7 1 -0.39 -0.18 0.36 -0.12 -0.09 0.13 -0.30 -0.17 0.30 8 1 -0.11 0.02 0.05 0.01 0.00 -0.07 0.06 0.02 -0.09 9 1 0.15 0.03 -0.12 0.08 0.05 -0.02 -0.27 -0.03 0.31 10 6 0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.03 0.01 11 6 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 0.03 -0.03 12 1 -0.08 -0.02 0.01 0.13 0.04 -0.13 0.32 0.15 -0.14 13 1 0.13 0.02 -0.04 -0.03 0.05 0.02 -0.10 -0.05 0.05 14 1 0.24 0.09 -0.20 -0.37 -0.21 0.38 0.30 0.16 -0.31 15 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 16 8 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.03 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.43 0.19 -0.42 0.21 0.07 -0.19 0.03 -0.02 -0.03 19 1 -0.20 -0.12 0.20 0.48 0.21 -0.43 -0.06 0.00 0.00 19 20 21 A A A Frequencies -- 779.3115 823.6077 840.7441 Red. masses -- 1.4030 5.1096 2.8437 Frc consts -- 0.5020 2.0421 1.1843 IR Inten -- 112.2631 0.7729 1.6242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 2 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 3 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 4 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 5 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 6 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 7 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 8 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 9 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 10 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 11 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 12 1 0.49 0.12 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 13 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 14 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 15 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 16 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 17 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 18 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 19 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 22 23 24 A A A Frequencies -- 856.1173 916.8092 947.1536 Red. masses -- 2.6354 1.4187 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6277 2.7878 7.9033 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.04 -0.07 0.02 0.03 0.02 0.00 0.04 2 6 -0.03 0.00 -0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 3 6 -0.03 -0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 0.01 4 6 0.01 0.03 0.05 -0.02 0.01 0.02 0.00 0.04 0.00 5 6 0.02 0.06 0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 6 6 0.09 -0.02 -0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 7 1 0.06 -0.15 0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 8 1 -0.38 0.10 0.27 0.28 0.01 -0.21 0.06 0.08 0.06 9 1 -0.03 0.06 -0.10 0.56 0.07 -0.48 -0.18 0.02 0.04 10 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 11 6 0.03 0.01 0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 12 1 0.06 0.17 -0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 13 1 -0.68 -0.04 0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 14 1 0.09 -0.11 0.08 0.09 -0.07 0.01 0.36 -0.39 0.17 15 16 -0.05 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 16 8 0.10 0.14 0.13 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 17 8 -0.04 -0.14 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 18 1 0.05 0.04 0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 19 1 -0.02 -0.01 -0.08 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 25 26 27 A A A Frequencies -- 949.8973 980.5267 989.3788 Red. masses -- 1.5538 1.5751 1.5625 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4801 2.6671 47.8365 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 2 6 0.08 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 3 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 4 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 5 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 6 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 7 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 8 1 -0.23 -0.15 0.10 0.52 -0.09 -0.39 0.24 -0.01 -0.14 9 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 10 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 11 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 12 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.63 0.27 -0.35 13 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 14 1 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 15 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 16 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 17 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 18 1 0.05 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 19 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 28 29 30 A A A Frequencies -- 1028.5605 1039.6133 1138.6216 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0387 102.9358 7.8813 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 3 6 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.03 0.00 -0.04 4 6 -0.02 -0.01 0.02 0.04 0.02 -0.03 0.01 0.02 0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 7 1 0.44 0.22 -0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 8 1 -0.03 0.01 0.02 -0.02 0.00 0.01 0.11 0.05 0.10 9 1 0.06 0.01 -0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 10 6 -0.11 -0.05 0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 11 6 0.04 0.02 -0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 12 1 -0.04 -0.01 0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 13 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 14 1 -0.14 -0.08 0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 17 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 18 1 0.45 0.20 -0.43 0.15 0.07 -0.15 0.00 -0.02 -0.02 19 1 -0.16 -0.08 0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1146.1843 1168.0606 1182.6683 Red. masses -- 1.4810 9.6155 1.0942 Frc consts -- 1.1463 7.7295 0.9017 IR Inten -- 31.9857 180.9270 7.8198 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 2 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 -0.01 0.02 0.00 3 6 0.06 0.00 0.06 -0.01 0.00 -0.02 0.04 0.00 0.04 4 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 -0.03 -0.01 5 6 -0.02 -0.04 -0.08 -0.09 0.00 0.03 -0.02 0.00 -0.03 6 6 0.00 -0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 7 1 0.11 -0.18 0.02 0.00 0.10 -0.06 0.03 -0.05 0.01 8 1 0.14 0.44 0.20 0.02 -0.03 0.00 0.21 0.62 0.26 9 1 0.07 -0.23 0.05 0.02 0.24 -0.15 0.09 -0.17 0.09 10 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 0.00 -0.01 11 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 0.01 0.00 12 1 -0.20 0.34 -0.24 0.24 -0.10 -0.03 0.07 -0.20 0.07 13 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 -0.28 -0.05 -0.56 14 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 -0.01 0.00 15 16 0.01 0.03 0.00 0.12 0.32 0.03 -0.01 -0.01 0.00 16 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 0.01 0.01 0.01 17 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 0.02 0.00 18 1 0.01 0.08 0.05 0.03 0.00 -0.03 0.01 0.04 0.03 19 1 0.07 0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 -0.03 34 35 36 A A A Frequencies -- 1243.9553 1305.8664 1328.8559 Red. masses -- 1.3948 1.3362 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6710 15.7646 19.1424 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.02 0.04 0.02 -0.02 0.01 -0.03 2 6 0.03 0.01 0.02 -0.05 0.05 -0.05 -0.02 -0.03 -0.02 3 6 -0.08 0.00 -0.08 0.03 0.02 0.04 0.06 -0.03 0.05 4 6 0.01 -0.11 -0.06 0.02 0.04 0.04 0.02 -0.08 -0.02 5 6 0.01 0.02 0.04 0.02 -0.09 0.00 0.01 0.01 0.04 6 6 0.00 0.02 0.01 0.02 0.01 0.05 0.01 0.04 0.01 7 1 -0.08 0.13 -0.02 0.24 -0.31 0.09 -0.25 0.32 -0.11 8 1 0.02 0.04 0.02 -0.13 -0.39 -0.15 -0.02 0.01 -0.03 9 1 0.30 -0.56 0.27 0.05 -0.17 0.06 -0.09 0.11 -0.08 10 6 0.02 0.02 0.03 -0.01 0.00 -0.01 0.00 -0.03 -0.02 11 6 0.01 0.03 0.03 0.00 -0.01 0.00 0.02 0.00 0.02 12 1 -0.25 0.55 -0.21 -0.07 0.14 -0.10 -0.06 0.16 -0.04 13 1 -0.02 0.02 -0.02 -0.19 -0.01 -0.40 -0.02 0.03 -0.02 14 1 0.11 -0.11 0.05 -0.24 0.30 -0.09 -0.25 0.34 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.08 -0.06 -0.06 -0.26 -0.19 0.10 0.41 0.31 19 1 -0.07 -0.02 -0.08 -0.19 -0.07 -0.23 -0.32 -0.12 -0.40 37 38 39 A A A Frequencies -- 1344.5231 1371.1353 1433.9755 Red. masses -- 1.3759 2.4256 4.2649 Frc consts -- 1.4654 2.6868 5.1670 IR Inten -- 4.7667 26.3457 10.1667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 0.02 0.00 0.04 0.11 -0.02 0.18 2 6 0.05 -0.03 0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 3 6 -0.05 0.03 -0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 4 6 0.03 -0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 5 6 -0.02 0.08 0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 6 6 -0.02 0.00 -0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 7 1 0.24 -0.27 0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 8 1 0.09 0.26 0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 9 1 -0.05 0.13 -0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 10 6 -0.01 0.05 0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 11 6 0.04 -0.01 0.04 0.05 -0.06 0.02 0.02 0.00 0.02 12 1 0.08 -0.13 0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 13 1 0.13 0.02 0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 14 1 -0.23 0.33 -0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 -0.34 -0.27 0.07 0.15 0.14 0.04 0.07 0.08 19 1 -0.29 -0.12 -0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 40 41 42 A A A Frequencies -- 1491.2204 1600.3697 1761.1609 Red. masses -- 9.7044 8.6315 9.9171 Frc consts -- 12.7145 13.0250 18.1230 IR Inten -- 233.3469 50.8425 3.2546 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.41 0.25 0.02 0.46 -0.01 0.00 -0.02 -0.01 2 6 0.00 -0.22 -0.10 0.05 -0.43 0.05 0.04 -0.05 0.03 3 6 0.02 0.02 0.07 -0.02 -0.01 -0.03 -0.15 0.63 0.15 4 6 -0.03 0.01 -0.01 -0.01 -0.03 -0.02 -0.17 0.01 -0.17 5 6 0.21 -0.11 0.22 -0.16 0.22 -0.26 -0.01 -0.01 -0.01 6 6 -0.26 -0.06 -0.51 0.13 -0.21 0.28 0.01 0.00 0.02 7 1 0.01 -0.05 0.01 0.03 0.00 0.03 -0.11 -0.15 -0.19 8 1 -0.06 0.01 0.09 -0.18 -0.20 -0.21 0.00 0.00 0.03 9 1 -0.07 -0.28 0.12 -0.13 -0.02 -0.12 -0.06 0.12 -0.03 10 6 -0.01 -0.01 -0.02 -0.02 0.06 0.01 0.13 -0.49 -0.11 11 6 -0.02 0.02 -0.02 0.04 -0.02 0.03 0.12 -0.05 0.10 12 1 0.09 -0.15 0.24 0.01 -0.16 -0.07 -0.04 0.02 -0.04 13 1 -0.07 0.00 0.07 -0.13 -0.15 -0.28 -0.01 -0.01 0.00 14 1 0.00 -0.02 0.01 0.00 0.02 0.02 0.06 0.02 0.07 15 16 0.01 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.09 -0.07 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.07 0.01 -0.05 0.00 -0.04 0.19 -0.14 0.14 19 1 0.02 0.03 0.03 0.01 -0.04 -0.03 0.03 -0.08 -0.01 43 44 45 A A A Frequencies -- 1767.6349 2723.0422 2728.1405 Red. masses -- 9.8020 1.0945 1.0950 Frc consts -- 18.0447 4.7818 4.8015 IR Inten -- 3.6724 37.0321 40.8682 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.48 -0.24 0.38 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.03 0.06 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 -0.02 -0.08 -0.03 -0.04 -0.05 0.26 0.40 0.47 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.03 9 1 -0.04 0.01 -0.03 0.01 0.01 0.01 -0.06 -0.07 -0.08 10 6 0.05 -0.17 -0.03 0.01 0.00 0.01 -0.06 0.00 -0.06 11 6 -0.39 0.18 -0.31 0.00 0.08 0.04 0.00 0.01 0.00 12 1 0.07 -0.09 0.03 0.04 0.08 0.13 0.00 0.00 0.00 13 1 0.01 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 14 1 -0.11 -0.17 -0.20 -0.30 -0.32 -0.48 -0.03 -0.04 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.05 0.05 -0.05 0.04 -0.04 0.50 -0.40 0.33 19 1 -0.09 0.27 0.03 0.31 -0.65 -0.02 0.03 -0.07 0.00 46 47 48 A A A Frequencies -- 2736.1220 2743.3508 2753.0318 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1961 23.7577 127.2286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 2 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 8 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 9 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 10 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 13 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 14 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.05 0.05 19 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 2771.0402 2779.5121 2788.2654 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3772 220.5266 122.7447 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.01 0.01 0.01 0.15 0.18 0.24 0.28 0.35 0.47 8 1 -0.10 0.10 -0.16 -0.01 0.01 -0.01 0.02 -0.02 0.04 9 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.04 0.05 10 6 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 -0.05 -0.01 11 6 0.01 0.00 0.01 -0.04 0.02 -0.04 0.02 -0.01 0.02 12 1 0.04 0.07 0.11 0.01 0.02 0.04 -0.01 -0.02 -0.03 13 1 -0.05 0.94 -0.03 -0.01 0.13 0.00 0.00 -0.08 0.00 14 1 -0.05 -0.07 -0.09 0.28 0.35 0.47 -0.14 -0.18 -0.24 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.02 -0.01 -0.22 0.16 -0.16 -0.43 0.30 -0.30 19 1 -0.04 0.11 0.01 0.23 -0.54 -0.04 -0.12 0.28 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.094141638.210791927.21406 X 0.99026 -0.11582 0.07725 Y 0.11430 0.99316 0.02378 Z -0.07947 -0.01472 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29549 1.10165 0.93645 1 imaginary frequencies ignored. Zero-point vibrational energy 344635.9 (Joules/Mol) 82.36996 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.44 211.04 260.78 319.66 (Kelvin) 363.75 426.69 471.74 481.99 577.62 615.01 655.10 706.40 791.46 858.69 868.63 1037.30 1121.25 1184.99 1209.64 1231.76 1319.08 1362.74 1366.69 1410.76 1423.49 1479.87 1495.77 1638.22 1649.10 1680.58 1701.59 1789.77 1878.85 1911.92 1934.47 1972.76 2063.17 2145.53 2302.57 2533.91 2543.23 3917.85 3925.18 3936.66 3947.06 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151998 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.316 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115972D-43 -43.935648 -101.165567 Total V=0 0.276620D+17 16.441883 37.858835 Vib (Bot) 0.180448D-57 -57.743648 -132.959664 Vib (Bot) 1 0.387088D+01 0.587810 1.353482 Vib (Bot) 2 0.210353D+01 0.322948 0.743616 Vib (Bot) 3 0.138369D+01 0.141038 0.324752 Vib (Bot) 4 0.110767D+01 0.044410 0.102258 Vib (Bot) 5 0.889496D+00 -0.050856 -0.117100 Vib (Bot) 6 0.770936D+00 -0.112982 -0.260151 Vib (Bot) 7 0.642491D+00 -0.192133 -0.442402 Vib (Bot) 8 0.570618D+00 -0.243655 -0.561036 Vib (Bot) 9 0.556032D+00 -0.254900 -0.586929 Vib (Bot) 10 0.443491D+00 -0.353116 -0.813079 Vib (Bot) 11 0.408425D+00 -0.388888 -0.895448 Vib (Bot) 12 0.375004D+00 -0.425964 -0.980818 Vib (Bot) 13 0.337420D+00 -0.471829 -1.086426 Vib (Bot) 14 0.285258D+00 -0.544762 -1.254361 Vib (Bot) 15 0.251012D+00 -0.600306 -1.382255 Vib (Bot) 16 0.246378D+00 -0.608398 -1.400888 Vib (V=0) 0.430410D+03 2.633883 6.064739 Vib (V=0) 1 0.440304D+01 0.643753 1.482295 Vib (V=0) 2 0.266214D+01 0.425230 0.979129 Vib (V=0) 3 0.197126D+01 0.294743 0.678671 Vib (V=0) 4 0.171529D+01 0.234338 0.539582 Vib (V=0) 5 0.152039D+01 0.181956 0.418969 Vib (V=0) 6 0.141888D+01 0.151946 0.349868 Vib (V=0) 7 0.131412D+01 0.118636 0.273169 Vib (V=0) 8 0.125869D+01 0.099917 0.230068 Vib (V=0) 9 0.124778D+01 0.096137 0.221364 Vib (V=0) 10 0.116834D+01 0.067571 0.155588 Vib (V=0) 11 0.114561D+01 0.059036 0.135936 Vib (V=0) 12 0.112500D+01 0.051153 0.117785 Vib (V=0) 13 0.110320D+01 0.042655 0.098217 Vib (V=0) 14 0.107565D+01 0.031671 0.072924 Vib (V=0) 15 0.105947D+01 0.025089 0.057769 Vib (V=0) 16 0.105741D+01 0.024242 0.055819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750735D+06 5.875487 13.528808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000370 0.000001946 0.000000974 2 6 -0.000000702 -0.000001446 0.000000678 3 6 0.000000238 -0.000000155 0.000000039 4 6 0.000000875 -0.000000311 0.000000247 5 6 -0.000001324 -0.000001119 0.000001287 6 6 -0.000001323 0.000000332 -0.000001822 7 1 0.000000001 -0.000000001 -0.000000012 8 1 0.000000128 -0.000000002 -0.000000018 9 1 -0.000000055 0.000000016 -0.000000093 10 6 -0.000000016 0.000000010 0.000000091 11 6 -0.000000113 -0.000000136 -0.000000144 12 1 0.000000835 0.000000352 -0.000000050 13 1 0.000000239 -0.000000034 -0.000000118 14 1 0.000000007 0.000000008 -0.000000024 15 16 -0.000000278 -0.000000276 -0.000001181 16 8 0.000000741 0.000000786 0.000000451 17 8 0.000000415 0.000000040 -0.000000357 18 1 -0.000000009 -0.000000007 0.000000017 19 1 -0.000000029 -0.000000004 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001946 RMS 0.000000635 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004264 RMS 0.000000665 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 --- -0.07495 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05447 0.07219 0.07904 0.08495 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18492 0.22374 0.25907 0.26451 0.26828 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28526 0.36633 0.37091 0.39171 0.44803 Eigenvalues --- 0.50192 0.53859 0.62496 0.75610 0.76645 Eigenvalues --- 0.81665 Eigenvectors required to have negative eigenvalues: R12 R18 D9 D1 R2 1 -0.76462 0.23250 -0.18914 0.18349 -0.16936 D3 R10 R1 D31 D10 1 0.16461 0.16225 0.15557 -0.15019 -0.14114 Angle between quadratic step and forces= 85.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62153 0.00000 0.00000 0.00000 0.00000 2.62153 R2 2.66454 0.00000 0.00000 0.00000 0.00000 2.66454 R3 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R4 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R5 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R6 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R7 2.53484 0.00000 0.00000 0.00000 0.00000 2.53484 R8 2.81132 0.00000 0.00000 0.00000 0.00000 2.81132 R9 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R10 2.63214 0.00000 0.00000 0.00000 0.00000 2.63214 R11 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R12 3.62428 0.00000 0.00000 -0.00003 -0.00003 3.62425 R13 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R14 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R15 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R16 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R17 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 R18 2.78079 0.00000 0.00000 0.00000 0.00000 2.78079 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69534 A1 2.08930 0.00000 0.00000 0.00000 0.00000 2.08930 A2 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 A3 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A4 2.08798 0.00000 0.00000 0.00000 0.00000 2.08798 A5 2.10212 0.00000 0.00000 0.00000 0.00000 2.10212 A6 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A7 2.01144 0.00000 0.00000 0.00000 0.00000 2.01144 A8 2.11887 0.00000 0.00000 0.00000 0.00000 2.11887 A9 2.15277 0.00000 0.00000 0.00000 0.00000 2.15277 A10 2.01007 0.00000 0.00000 0.00000 0.00000 2.01007 A11 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A12 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A13 2.08647 0.00000 0.00000 0.00000 0.00000 2.08647 A14 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A15 1.63235 0.00000 0.00000 0.00000 0.00000 1.63235 A16 2.11134 0.00000 0.00000 0.00000 0.00000 2.11134 A17 1.67339 0.00000 0.00000 0.00001 0.00001 1.67340 A18 1.66842 0.00000 0.00000 -0.00001 -0.00001 1.66841 A19 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A20 2.10176 0.00000 0.00000 0.00000 0.00000 2.10176 A21 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A22 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A23 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A24 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A25 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A26 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A27 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A28 2.28108 0.00000 0.00000 0.00000 0.00000 2.28108 A29 2.09582 0.00000 0.00000 0.00001 0.00001 2.09583 D1 0.49155 0.00000 0.00000 0.00001 0.00001 0.49156 D2 -3.04095 0.00000 0.00000 0.00000 0.00000 -3.04095 D3 -2.77945 0.00000 0.00000 0.00001 0.00001 -2.77944 D4 -0.02877 0.00000 0.00000 0.00000 0.00000 -0.02877 D5 0.02233 0.00000 0.00000 0.00000 0.00000 0.02233 D6 3.00285 0.00000 0.00000 -0.00001 -0.00001 3.00284 D7 -2.99131 0.00000 0.00000 0.00000 0.00000 -2.99131 D8 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D9 -0.47625 0.00000 0.00000 -0.00001 -0.00001 -0.47625 D10 2.64964 0.00000 0.00000 -0.00001 -0.00001 2.64963 D11 3.04035 0.00000 0.00000 0.00000 0.00000 3.04035 D12 -0.11695 0.00000 0.00000 0.00000 0.00000 -0.11695 D13 -0.01293 0.00000 0.00000 -0.00001 -0.00001 -0.01294 D14 3.11603 0.00000 0.00000 -0.00001 -0.00001 3.11602 D15 -3.13848 0.00000 0.00000 -0.00001 -0.00001 -3.13848 D16 -0.00951 0.00000 0.00000 -0.00001 -0.00001 -0.00952 D17 0.01985 0.00000 0.00000 0.00000 0.00000 0.01985 D18 -3.13208 0.00000 0.00000 0.00000 0.00000 -3.13208 D19 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D20 -0.00750 0.00000 0.00000 0.00000 0.00000 -0.00750 D21 0.51193 0.00000 0.00000 0.00002 0.00002 0.51195 D22 -2.92512 0.00000 0.00000 0.00002 0.00002 -2.92510 D23 -1.21234 0.00000 0.00000 0.00000 0.00000 -1.21234 D24 -2.61750 0.00000 0.00000 0.00002 0.00002 -2.61748 D25 0.22863 0.00000 0.00000 0.00002 0.00002 0.22865 D26 1.94141 0.00000 0.00000 0.00001 0.00001 1.94142 D27 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D28 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D29 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D30 3.12218 0.00000 0.00000 0.00000 0.00000 3.12218 D31 -0.53180 0.00000 0.00000 -0.00001 -0.00001 -0.53181 D32 2.77178 0.00000 0.00000 0.00000 0.00000 2.77177 D33 2.91658 0.00000 0.00000 -0.00001 -0.00001 2.91657 D34 -0.06302 0.00000 0.00000 -0.00001 -0.00001 -0.06303 D35 1.16880 0.00000 0.00000 0.00000 0.00000 1.16880 D36 -1.81081 0.00000 0.00000 0.00000 0.00000 -1.81080 D37 0.97751 0.00000 0.00000 0.00000 0.00000 0.97750 D38 -1.12037 0.00000 0.00000 0.00000 0.00000 -1.12037 D39 3.03355 0.00000 0.00000 0.00000 0.00000 3.03355 D40 -1.84493 0.00000 0.00000 -0.00001 -0.00001 -1.84495 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.528925D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3873 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0904 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.487 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4877 -DE/DX = 0.0 ! ! R9 R(4,11) 1.34 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3929 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0917 -DE/DX = 0.0 ! ! R12 R(5,16) 1.9179 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0844 -DE/DX = 0.0 ! ! R14 R(7,10) 1.08 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0796 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0806 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0816 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4715 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.708 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.5005 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3792 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6326 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.4428 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.2526 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2468 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4021 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3446 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.1687 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.1196 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7077 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.5461 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2152 -DE/DX = 0.0 ! ! A15 A(4,5,16) 93.5268 -DE/DX = 0.0 ! ! A16 A(6,5,12) 120.971 -DE/DX = 0.0 ! ! A17 A(6,5,16) 95.878 -DE/DX = 0.0 ! ! A18 A(12,5,16) 95.5934 -DE/DX = 0.0 ! ! A19 A(1,6,5) 117.9561 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.4217 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.9611 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.2968 -DE/DX = 0.0 ! ! A23 A(3,10,18) 123.6917 -DE/DX = 0.0 ! ! A24 A(7,10,18) 113.0091 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.5075 -DE/DX = 0.0 ! ! A26 A(4,11,19) 123.4153 -DE/DX = 0.0 ! ! A27 A(14,11,19) 113.0771 -DE/DX = 0.0 ! ! A28 A(16,15,17) 130.6963 -DE/DX = 0.0 ! ! A29 A(5,16,15) 120.0817 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 28.1637 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -174.2337 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -159.2507 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -1.6481 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2795 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 172.0505 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -171.3897 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.6186 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -27.2869 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 151.813 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 174.1994 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.7008 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.7411 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.5353 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.8214 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.545 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 1.1375 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -179.455 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.8371 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) -0.4296 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 29.3317 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -167.597 -DE/DX = 0.0 ! ! D23 D(3,4,5,16) -69.4621 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) -149.9715 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) 13.0998 -DE/DX = 0.0 ! ! D26 D(11,4,5,16) 111.2347 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 179.5284 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) -0.3506 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -1.2334 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 178.8877 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -30.47 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 158.8111 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 167.108 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -3.6109 -DE/DX = 0.0 ! ! D35 D(16,5,6,1) 66.9673 -DE/DX = 0.0 ! ! D36 D(16,5,6,13) -103.7516 -DE/DX = 0.0 ! ! D37 D(4,5,16,15) 56.007 -DE/DX = 0.0 ! ! D38 D(6,5,16,15) -64.1927 -DE/DX = 0.0 ! ! D39 D(12,5,16,15) 173.8098 -DE/DX = 0.0 ! ! D40 D(17,15,16,5) -105.7068 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-109|Freq|RPM6|ZDO|C8H8O2S1|DK1814|07-Feb-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,0.1140600719,-1.3178718467,1.5690092134|C,0. 2694495917,0.0560752216,1.456804729|C,-0.7181369731,0.843415233,0.6864 646316|C,-1.4141324652,0.1011864752,-0.3978678458|C,-1.0012901523,-1.3 190342998,-0.5583365018|C,-0.5478677814,-2.0318418456,0.5490922256|H,- 0.4577268078,2.6686895181,1.7620923363|H,0.6018050479,-1.8659545765,2. 3756887364|H,0.8594654505,0.6070649866,2.1898514288|C,-0.9655403309,2. 1295999307,0.975972447|C,-2.3599614949,0.6319396446,-1.184801098|H,-1. 3287632111,-1.8350098924,-1.4629747927|H,-0.5642438972,-3.1161068041,0 .5595938781|H,-2.8543318256,0.0853199311,-1.9750860975|S,1.6268103523, 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 07 17:59:04 2017.