Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7712. 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 17-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_3\Extension\endo\E3x_fIRCTSE_vhp115.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 -0.58824 0.5418 0. C -0.22154 1.73924 -0.59855 C 1.0355 1.83097 -1.37018 C 1.54358 0.54061 -1.9095 C 0.66334 -0.63694 -1.67649 C -0.13781 -0.68128 -0.54327 H 1.29899 3.93861 -1.15348 H -1.32231 0.53007 0.80832 H -0.63922 2.67994 -0.2346 C 1.66032 3.00368 -1.55374 C 2.71421 0.40295 -2.54661 H 0.86828 -1.53645 -2.25988 H -0.53152 -1.62158 -0.17041 H 3.07063 -0.53805 -2.94117 H 3.40104 1.22042 -2.71679 H 2.58156 3.11098 -2.10574 O -2.77539 1.40359 -2.09689 S -1.41422 1.28904 -2.51887 O -0.66888 0.07817 -2.89777 Add virtual bond connecting atoms O19 and C5 Dist= 3.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4778 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3399 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3885 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(5,19) 1.9436 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4297 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8056 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.4026 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3362 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.227 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.9031 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.4882 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2054 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.4615 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.3325 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.3008 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.0401 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.6512 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.6178 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2077 calculate D2E/DX2 analytically ! ! A15 A(4,5,19) 90.9115 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.212 calculate D2E/DX2 analytically ! ! A17 A(6,5,19) 97.4171 calculate D2E/DX2 analytically ! ! A18 A(12,5,19) 95.5124 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.0586 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 120.1639 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.1511 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4097 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.6751 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 112.9115 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.4457 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.517 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 113.0371 calculate D2E/DX2 analytically ! ! A28 A(17,18,19) 128.6218 calculate D2E/DX2 analytically ! ! A29 A(5,19,18) 119.2188 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -26.8896 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 174.5901 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 160.9058 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 2.3854 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2386 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -171.2716 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 172.0495 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 1.0164 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 23.6671 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -156.044 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -177.105 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 3.1839 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 4.1666 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.8121 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -176.1283 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.893 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.4202 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 179.6586 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.267 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) -0.0285 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -30.6236 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 165.1147 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,19) 68.4415 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 148.3927 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) -15.869 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,19) -112.5422 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -179.5245 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 0.6542 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 1.5488 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,15) -178.2725 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 29.3316 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -159.7281 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -167.0514 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 3.8888 calculate D2E/DX2 analytically ! ! D35 D(19,5,6,1) -65.9735 calculate D2E/DX2 analytically ! ! D36 D(19,5,6,13) 104.9667 calculate D2E/DX2 analytically ! ! D37 D(4,5,19,18) -68.5655 calculate D2E/DX2 analytically ! ! D38 D(6,5,19,18) 51.4687 calculate D2E/DX2 analytically ! ! D39 D(12,5,19,18) 173.9871 calculate D2E/DX2 analytically ! ! D40 D(17,18,19,5) -106.3465 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 -0.588235 0.541796 0.000000 2 6 0 -0.221536 1.739241 -0.598546 3 6 0 1.035502 1.830973 -1.370180 4 6 0 1.543578 0.540611 -1.909495 5 6 0 0.663341 -0.636937 -1.676491 6 6 0 -0.137808 -0.681284 -0.543268 7 1 0 1.298993 3.938612 -1.153483 8 1 0 -1.322313 0.530074 0.808321 9 1 0 -0.639216 2.679943 -0.234600 10 6 0 1.660324 3.003682 -1.553739 11 6 0 2.714215 0.402951 -2.546610 12 1 0 0.868285 -1.536447 -2.259881 13 1 0 -0.531520 -1.621576 -0.170414 14 1 0 3.070634 -0.538051 -2.941173 15 1 0 3.401039 1.220418 -2.716792 16 1 0 2.581556 3.110981 -2.105741 17 8 0 -2.775391 1.403588 -2.096894 18 16 0 -1.414215 1.289043 -2.518874 19 8 0 -0.668877 0.078175 -2.897770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388020 0.000000 3 C 2.485134 1.477829 0.000000 4 C 2.861957 2.504182 1.487964 0.000000 5 C 2.401349 2.755212 2.514540 1.488532 0.000000 6 C 1.412073 2.422603 2.893419 2.487300 1.388525 7 H 4.053457 2.730787 2.135071 3.489669 4.649004 8 H 1.091966 2.157097 3.463740 3.949679 3.388071 9 H 2.151583 1.091711 2.194305 3.485198 3.844138 10 C 3.678451 2.460204 1.341396 2.491367 3.776659 11 C 4.172610 3.768190 2.498262 1.339872 2.458568 12 H 3.398177 3.831172 3.486982 2.212004 1.091542 13 H 2.170815 3.402128 3.976819 3.464894 2.159971 14 H 4.817042 4.638140 3.496006 2.135362 2.721077 15 H 4.873992 4.228379 2.789607 2.136358 3.467994 16 H 4.591561 3.465636 2.137698 2.778977 4.232103 17 O 3.150127 2.979914 3.903034 4.408326 4.020617 18 S 2.754151 2.304956 2.759402 3.111275 2.955545 19 O 2.935731 2.871530 2.882835 2.466879 1.943634 6 7 8 9 10 6 C 0.000000 7 H 4.876494 0.000000 8 H 2.167310 4.726315 0.000000 9 H 3.412409 2.487016 2.485205 0.000000 10 C 4.222950 1.079286 4.538082 2.670734 0.000000 11 C 3.650066 4.055189 5.250265 4.666431 2.976622 12 H 2.165707 5.602312 4.299197 4.914496 4.662481 13 H 1.085439 5.935730 2.492564 4.303346 5.301960 14 H 4.008062 5.135665 5.873464 5.607496 4.056824 15 H 4.567725 3.775064 5.934059 4.961366 2.750057 16 H 4.921132 1.799093 5.512988 3.749711 1.079300 17 O 3.703686 4.890499 3.363738 3.108129 4.746671 18 S 3.068293 4.030633 3.413899 2.784445 3.650241 19 O 2.530315 4.670977 3.790290 3.723245 3.973687 11 12 13 14 15 11 C 0.000000 12 H 2.692756 0.000000 13 H 4.503311 2.516460 0.000000 14 H 1.080833 2.512229 4.671900 0.000000 15 H 1.081176 3.771461 5.479598 1.803255 0.000000 16 H 2.746887 4.955567 5.986136 3.775259 2.149224 17 O 5.598151 4.684735 4.230591 6.217618 6.210162 18 S 4.222542 3.641466 3.842671 4.861119 4.819808 19 O 3.416739 2.318787 3.216596 3.790193 4.231039 16 17 18 19 16 H 0.000000 17 O 5.622468 0.000000 18 S 4.410932 1.429681 0.000000 19 O 4.515588 2.614483 1.471493 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 -0.571896 -0.375351 1.729807 2 6 0 -0.205197 0.822094 1.131261 3 6 0 1.051841 0.913826 0.359627 4 6 0 1.559917 -0.376536 -0.179688 5 6 0 0.679680 -1.554084 0.053316 6 6 0 -0.121469 -1.598431 1.186539 7 1 0 1.315332 3.021465 0.576324 8 1 0 -1.305974 -0.387073 2.538128 9 1 0 -0.622877 1.762796 1.495207 10 6 0 1.676663 2.086535 0.176068 11 6 0 2.730554 -0.514196 -0.816803 12 1 0 0.884624 -2.453594 -0.530074 13 1 0 -0.515181 -2.538723 1.559393 14 1 0 3.086973 -1.455198 -1.211366 15 1 0 3.417378 0.303271 -0.986985 16 1 0 2.597895 2.193834 -0.375934 17 8 0 -2.759052 0.486441 -0.367087 18 16 0 -1.397876 0.371896 -0.789067 19 8 0 -0.652538 -0.838972 -1.167963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587683 0.9422610 0.8590474 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 347.7647935034 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) = 0.644061865370E-02 A.U. after 20 cycles NFock= 19 Conv=0.95D-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=1.40D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.42D-04 Max=5.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.56D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.55D-06 Max=8.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.98D-07 Max=7.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.44D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.27D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.23D-09 Max=5.13D-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 -- -1.17073 -1.10937 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77493 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44430 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26996 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996855 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349688 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900570 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008106 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877112 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353762 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.838672 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853437 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828587 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400766 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327574 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854871 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.827419 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841807 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839671 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838106 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628697 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810149 19 O 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 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.624151 Mulliken charges: 1 1 C 0.003145 2 C -0.349688 3 C 0.099430 4 C -0.008106 5 C 0.122888 6 C -0.353762 7 H 0.161328 8 H 0.146563 9 H 0.171413 10 C -0.400766 11 C -0.327574 12 H 0.145129 13 H 0.172581 14 H 0.158193 15 H 0.160329 16 H 0.161894 17 O -0.628697 18 S 1.189851 19 O -0.624151 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149708 2 C -0.178275 3 C 0.099430 4 C -0.008106 5 C 0.268017 6 C -0.181181 10 C -0.077544 11 C -0.009052 17 O -0.628697 18 S 1.189851 19 O -0.624151 APT charges: 1 1 C 0.003145 2 C -0.349688 3 C 0.099430 4 C -0.008106 5 C 0.122888 6 C -0.353762 7 H 0.161328 8 H 0.146563 9 H 0.171413 10 C -0.400766 11 C -0.327574 12 H 0.145129 13 H 0.172581 14 H 0.158193 15 H 0.160329 16 H 0.161894 17 O -0.628697 18 S 1.189851 19 O -0.624151 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149708 2 C -0.178275 3 C 0.099430 4 C -0.008106 5 C 0.268017 6 C -0.181181 10 C -0.077544 11 C -0.009052 17 O -0.628697 18 S 1.189851 19 O -0.624151 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4731 Y= 0.3383 Z= 0.0811 Tot= 2.4975 N-N= 3.477647935034D+02 E-N=-6.237570969228D+02 KE=-3.449016871858D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.241 -15.579 98.099 -20.912 3.371 65.977 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 -0.000004170 -0.000021633 0.000007273 2 6 -0.000004947 0.000016540 -0.000011387 3 6 0.000008277 0.000001942 0.000000734 4 6 0.000001350 0.000000108 -0.000001882 5 6 0.000008069 -0.000001318 -0.000005989 6 6 -0.000008931 0.000005710 0.000008377 7 1 0.000000056 -0.000000139 -0.000000146 8 1 0.000000984 -0.000000239 0.000000987 9 1 0.000002835 0.000002288 0.000005902 10 6 -0.000002096 -0.000002340 -0.000001343 11 6 0.000000956 0.000000533 0.000001492 12 1 -0.000003970 0.000001116 -0.000002323 13 1 0.000000481 -0.000000288 0.000001077 14 1 -0.000000105 0.000000255 0.000000092 15 1 -0.000000405 -0.000000311 -0.000000018 16 1 -0.000000102 -0.000000051 -0.000000507 17 8 -0.000004630 0.000000168 0.000002922 18 16 -0.000005367 0.000009615 -0.000002407 19 8 0.000011715 -0.000011955 -0.000002854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021633 RMS 0.000005719 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019354 RMS 0.000003597 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 --- -0.06424 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04199 0.04422 0.04655 Eigenvalues --- 0.06075 0.07776 0.07989 0.08516 0.08589 Eigenvalues --- 0.09250 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14867 0.16120 Eigenvalues --- 0.18472 0.22902 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27184 0.27651 0.27936 0.28115 Eigenvalues --- 0.28716 0.36840 0.37732 0.39066 0.45016 Eigenvalues --- 0.49934 0.53988 0.61821 0.75672 0.76880 Eigenvalues --- 0.83776 Eigenvectors required to have negative eigenvalues: R12 R19 D1 D9 D3 1 0.77737 -0.21986 0.18899 -0.18256 0.16066 R2 R1 D31 R10 D21 1 0.15879 -0.15194 -0.14971 -0.14621 0.14245 RFO step: Lambda0=1.063105395D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030253 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62298 0.00002 0.00000 0.00002 0.00002 2.62300 R2 2.66843 0.00000 0.00000 0.00000 0.00000 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79269 0.00001 0.00000 0.00001 0.00001 2.79270 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 2.81184 0.00000 0.00000 0.00000 0.00000 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81292 0.00000 0.00000 -0.00001 -0.00001 2.81291 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.62393 0.00001 0.00000 0.00000 0.00000 2.62393 R11 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R12 3.67294 0.00000 0.00000 0.00012 0.00012 3.67305 R13 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R14 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.70171 0.00001 0.00000 0.00001 0.00001 2.70171 R19 2.78072 0.00001 0.00000 0.00001 0.00001 2.78073 A1 2.09100 0.00000 0.00000 0.00001 0.00001 2.09101 A2 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10142 A3 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A4 2.09836 0.00000 0.00000 0.00002 0.00002 2.09838 A5 2.09270 0.00000 0.00000 -0.00002 -0.00002 2.09269 A6 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 A7 2.01071 0.00000 0.00000 0.00001 0.00001 2.01072 A8 2.11990 0.00000 0.00000 0.00001 0.00001 2.11991 A9 2.15256 0.00000 0.00000 -0.00002 -0.00002 2.15254 A10 2.01238 0.00000 0.00000 0.00000 0.00000 2.01237 A11 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A12 2.10576 0.00000 0.00000 0.00000 0.00000 2.10577 A13 2.08772 0.00000 0.00000 -0.00002 -0.00002 2.08770 A14 2.04566 0.00000 0.00000 0.00003 0.00003 2.04569 A15 1.58671 0.00000 0.00000 0.00002 0.00002 1.58672 A16 2.11555 0.00000 0.00000 0.00002 0.00002 2.11557 A17 1.70025 0.00000 0.00000 0.00000 0.00000 1.70025 A18 1.66701 -0.00001 0.00000 -0.00010 -0.00010 1.66690 A19 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 A20 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A21 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A22 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A23 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24487 0.00000 0.00000 -0.00001 -0.00001 2.24486 A29 2.08076 0.00001 0.00000 0.00001 0.00001 2.08077 D1 -0.46931 0.00000 0.00000 0.00008 0.00008 -0.46924 D2 3.04717 0.00000 0.00000 0.00009 0.00009 3.04726 D3 2.80834 0.00000 0.00000 0.00006 0.00006 2.80839 D4 0.04163 0.00000 0.00000 0.00007 0.00007 0.04170 D5 -0.00416 0.00000 0.00000 0.00011 0.00011 -0.00406 D6 -2.98925 0.00000 0.00000 0.00006 0.00006 -2.98920 D7 3.00283 0.00000 0.00000 0.00013 0.00013 3.00296 D8 0.01774 0.00000 0.00000 0.00008 0.00008 0.01782 D9 0.41307 0.00000 0.00000 -0.00032 -0.00032 0.41275 D10 -2.72348 0.00000 0.00000 -0.00040 -0.00040 -2.72389 D11 -3.09107 0.00000 0.00000 -0.00034 -0.00034 -3.09140 D12 0.05557 0.00000 0.00000 -0.00042 -0.00042 0.05515 D13 0.07272 0.00000 0.00000 0.00037 0.00037 0.07309 D14 -3.05105 0.00000 0.00000 0.00044 0.00044 -3.05061 D15 -3.07402 0.00000 0.00000 0.00045 0.00045 -3.07357 D16 0.08540 0.00000 0.00000 0.00052 0.00052 0.08592 D17 0.00733 0.00000 0.00000 0.00007 0.00007 0.00740 D18 3.13563 0.00000 0.00000 0.00007 0.00007 3.13571 D19 -3.12880 0.00000 0.00000 -0.00002 -0.00002 -3.12882 D20 -0.00050 0.00000 0.00000 -0.00001 -0.00001 -0.00051 D21 -0.53448 0.00000 0.00000 -0.00021 -0.00021 -0.53469 D22 2.88179 0.00000 0.00000 -0.00031 -0.00031 2.88149 D23 1.19453 0.00000 0.00000 -0.00021 -0.00021 1.19432 D24 2.58994 0.00000 0.00000 -0.00028 -0.00028 2.58966 D25 -0.27697 0.00000 0.00000 -0.00037 -0.00037 -0.27734 D26 -1.96423 0.00000 0.00000 -0.00027 -0.00027 -1.96450 D27 -3.13329 0.00000 0.00000 -0.00001 -0.00001 -3.13331 D28 0.01142 0.00000 0.00000 -0.00001 -0.00001 0.01140 D29 0.02703 0.00000 0.00000 0.00006 0.00006 0.02709 D30 -3.11144 0.00000 0.00000 0.00006 0.00006 -3.11138 D31 0.51193 0.00000 0.00000 -0.00004 -0.00004 0.51189 D32 -2.78778 0.00000 0.00000 0.00001 0.00001 -2.78777 D33 -2.91560 0.00000 0.00000 0.00006 0.00006 -2.91553 D34 0.06787 0.00000 0.00000 0.00011 0.00011 0.06798 D35 -1.15146 0.00000 0.00000 -0.00005 -0.00005 -1.15151 D36 1.83201 0.00000 0.00000 -0.00001 -0.00001 1.83201 D37 -1.19669 0.00000 0.00000 -0.00014 -0.00014 -1.19683 D38 0.89830 0.00000 0.00000 -0.00016 -0.00016 0.89814 D39 3.03665 0.00000 0.00000 -0.00017 -0.00017 3.03648 D40 -1.85610 0.00000 0.00000 0.00022 0.00022 -1.85587 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001005 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-3.903200D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0915 -DE/DX = 0.0 ! ! R12 R(5,19) 1.9436 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0793 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0793 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8056 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4026 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3362 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.227 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9031 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.4882 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2054 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4615 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3325 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.3008 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.0401 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6512 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6178 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2077 -DE/DX = 0.0 ! ! A15 A(4,5,19) 90.9115 -DE/DX = 0.0 ! ! A16 A(6,5,12) 121.212 -DE/DX = 0.0 ! ! A17 A(6,5,19) 97.4171 -DE/DX = 0.0 ! ! A18 A(12,5,19) 95.5124 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0586 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.1639 -DE/DX = 0.0 ! ! A21 A(5,6,13) 121.1511 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4097 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.6751 -DE/DX = 0.0 ! ! A24 A(7,10,16) 112.9115 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4457 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.517 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.0371 -DE/DX = 0.0 ! ! A28 A(17,18,19) 128.6218 -DE/DX = 0.0 ! ! A29 A(5,19,18) 119.2188 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -26.8896 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 174.5901 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 160.9058 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 2.3854 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2386 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -171.2716 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 172.0495 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 1.0164 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 23.6671 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -156.044 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -177.105 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 3.1839 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 4.1666 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.8121 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -176.1283 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.893 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.4202 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 179.6586 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.267 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) -0.0285 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -30.6236 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 165.1147 -DE/DX = 0.0 ! ! D23 D(3,4,5,19) 68.4415 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 148.3927 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -15.869 -DE/DX = 0.0 ! ! D26 D(11,4,5,19) -112.5422 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -179.5245 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 0.6542 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 1.5488 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) -178.2725 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 29.3316 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -159.7281 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -167.0514 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 3.8888 -DE/DX = 0.0 ! ! D35 D(19,5,6,1) -65.9735 -DE/DX = 0.0 ! ! D36 D(19,5,6,13) 104.9667 -DE/DX = 0.0 ! ! D37 D(4,5,19,18) -68.5655 -DE/DX = 0.0 ! ! D38 D(6,5,19,18) 51.4687 -DE/DX = 0.0 ! ! D39 D(12,5,19,18) 173.9871 -DE/DX = 0.0 ! ! D40 D(17,18,19,5) -106.3465 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588235 0.541796 0.000000 2 6 0 -0.221536 1.739241 -0.598546 3 6 0 1.035502 1.830973 -1.370180 4 6 0 1.543578 0.540611 -1.909495 5 6 0 0.663341 -0.636937 -1.676491 6 6 0 -0.137808 -0.681284 -0.543268 7 1 0 1.298993 3.938612 -1.153483 8 1 0 -1.322313 0.530074 0.808321 9 1 0 -0.639216 2.679943 -0.234600 10 6 0 1.660324 3.003682 -1.553739 11 6 0 2.714215 0.402951 -2.546610 12 1 0 0.868285 -1.536447 -2.259881 13 1 0 -0.531520 -1.621576 -0.170414 14 1 0 3.070634 -0.538051 -2.941173 15 1 0 3.401039 1.220418 -2.716792 16 1 0 2.581556 3.110981 -2.105741 17 8 0 -2.775391 1.403588 -2.096894 18 16 0 -1.414215 1.289043 -2.518874 19 8 0 -0.668877 0.078175 -2.897770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388020 0.000000 3 C 2.485134 1.477829 0.000000 4 C 2.861957 2.504182 1.487964 0.000000 5 C 2.401349 2.755212 2.514540 1.488532 0.000000 6 C 1.412073 2.422603 2.893419 2.487300 1.388525 7 H 4.053457 2.730787 2.135071 3.489669 4.649004 8 H 1.091966 2.157097 3.463740 3.949679 3.388071 9 H 2.151583 1.091711 2.194305 3.485198 3.844138 10 C 3.678451 2.460204 1.341396 2.491367 3.776659 11 C 4.172610 3.768190 2.498262 1.339872 2.458568 12 H 3.398177 3.831172 3.486982 2.212004 1.091542 13 H 2.170815 3.402128 3.976819 3.464894 2.159971 14 H 4.817042 4.638140 3.496006 2.135362 2.721077 15 H 4.873992 4.228379 2.789607 2.136358 3.467994 16 H 4.591561 3.465636 2.137698 2.778977 4.232103 17 O 3.150127 2.979914 3.903034 4.408326 4.020617 18 S 2.754151 2.304956 2.759402 3.111275 2.955545 19 O 2.935731 2.871530 2.882835 2.466879 1.943634 6 7 8 9 10 6 C 0.000000 7 H 4.876494 0.000000 8 H 2.167310 4.726315 0.000000 9 H 3.412409 2.487016 2.485205 0.000000 10 C 4.222950 1.079286 4.538082 2.670734 0.000000 11 C 3.650066 4.055189 5.250265 4.666431 2.976622 12 H 2.165707 5.602312 4.299197 4.914496 4.662481 13 H 1.085439 5.935730 2.492564 4.303346 5.301960 14 H 4.008062 5.135665 5.873464 5.607496 4.056824 15 H 4.567725 3.775064 5.934059 4.961366 2.750057 16 H 4.921132 1.799093 5.512988 3.749711 1.079300 17 O 3.703686 4.890499 3.363738 3.108129 4.746671 18 S 3.068293 4.030633 3.413899 2.784445 3.650241 19 O 2.530315 4.670977 3.790290 3.723245 3.973687 11 12 13 14 15 11 C 0.000000 12 H 2.692756 0.000000 13 H 4.503311 2.516460 0.000000 14 H 1.080833 2.512229 4.671900 0.000000 15 H 1.081176 3.771461 5.479598 1.803255 0.000000 16 H 2.746887 4.955567 5.986136 3.775259 2.149224 17 O 5.598151 4.684735 4.230591 6.217618 6.210162 18 S 4.222542 3.641466 3.842671 4.861119 4.819808 19 O 3.416739 2.318787 3.216596 3.790193 4.231039 16 17 18 19 16 H 0.000000 17 O 5.622468 0.000000 18 S 4.410932 1.429681 0.000000 19 O 4.515588 2.614483 1.471493 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 -0.571896 -0.375351 1.729807 2 6 0 -0.205197 0.822094 1.131261 3 6 0 1.051841 0.913826 0.359627 4 6 0 1.559917 -0.376536 -0.179688 5 6 0 0.679680 -1.554084 0.053316 6 6 0 -0.121469 -1.598431 1.186539 7 1 0 1.315332 3.021465 0.576324 8 1 0 -1.305974 -0.387073 2.538128 9 1 0 -0.622877 1.762796 1.495207 10 6 0 1.676663 2.086535 0.176068 11 6 0 2.730554 -0.514196 -0.816803 12 1 0 0.884624 -2.453594 -0.530074 13 1 0 -0.515181 -2.538723 1.559393 14 1 0 3.086973 -1.455198 -1.211366 15 1 0 3.417378 0.303271 -0.986985 16 1 0 2.597895 2.193834 -0.375934 17 8 0 -2.759052 0.486441 -0.367087 18 16 0 -1.397876 0.371896 -0.789067 19 8 0 -0.652538 -0.838972 -1.167963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587683 0.9422610 0.8590474 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C8H8O2S1|VHP115|17-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-0.58823529,0.54179566,0.|C,-0 .22153629,1.73924066,-0.598546|C,1.03550171,1.83097266,-1.37018|C,1.54 357771,0.54061066,-1.909495|C,0.66334071,-0.63693734,-1.676491|C,-0.13 780829,-0.68128434,-0.543268|H,1.29899271,3.93861166,-1.153483|H,-1.32 231329,0.53007366,0.808321|H,-0.63921629,2.67994266,-0.2346|C,1.660323 71,3.00368166,-1.553739|C,2.71421471,0.40295066,-2.54661|H,0.86828471, -1.53644734,-2.259881|H,-0.53152029,-1.62157634,-0.170414|H,3.07063371 ,-0.53805134,-2.941173|H,3.40103871,1.22041766,-2.716792|H,2.58155571, 3.11098066,-2.105741|O,-2.77539129,1.40358766,-2.096894|S,-1.41421529, 1.28904266,-2.518874|O,-0.66887729,0.07817466,-2.89777||Version=EM64W- G09RevD.01|State=1-A|HF=0.0064406|RMSD=9.509e-009|RMSF=5.719e-006|Dipo le=0.9730022,0.1331067,0.0319056|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C8H 8O2S1)]||@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Dec 17 19:25:41 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\endo\E3x_fIRCTSE_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.58823529,0.54179566,0. C,0,-0.22153629,1.73924066,-0.598546 C,0,1.03550171,1.83097266,-1.37018 C,0,1.54357771,0.54061066,-1.909495 C,0,0.66334071,-0.63693734,-1.676491 C,0,-0.13780829,-0.68128434,-0.543268 H,0,1.29899271,3.93861166,-1.153483 H,0,-1.32231329,0.53007366,0.808321 H,0,-0.63921629,2.67994266,-0.2346 C,0,1.66032371,3.00368166,-1.553739 C,0,2.71421471,0.40295066,-2.54661 H,0,0.86828471,-1.53644734,-2.259881 H,0,-0.53152029,-1.62157634,-0.170414 H,0,3.07063371,-0.53805134,-2.941173 H,0,3.40103871,1.22041766,-2.716792 H,0,2.58155571,3.11098066,-2.105741 O,0,-2.77539129,1.40358766,-2.096894 S,0,-1.41421529,1.28904266,-2.518874 O,0,-0.66887729,0.07817466,-2.89777 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4778 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3414 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3399 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3885 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0915 calculate D2E/DX2 analytically ! ! R12 R(5,19) 1.9436 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(10,16) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4297 calculate D2E/DX2 analytically ! ! R19 R(18,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8056 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.4026 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3362 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.227 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.9031 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.4882 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.2054 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.4615 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.3325 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.3008 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.0401 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.6512 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.6178 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.2077 calculate D2E/DX2 analytically ! ! A15 A(4,5,19) 90.9115 calculate D2E/DX2 analytically ! ! A16 A(6,5,12) 121.212 calculate D2E/DX2 analytically ! ! A17 A(6,5,19) 97.4171 calculate D2E/DX2 analytically ! ! A18 A(12,5,19) 95.5124 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.0586 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 120.1639 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.1511 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4097 calculate D2E/DX2 analytically ! ! A23 A(3,10,16) 123.6751 calculate D2E/DX2 analytically ! ! A24 A(7,10,16) 112.9115 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.4457 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 123.517 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 113.0371 calculate D2E/DX2 analytically ! ! A28 A(17,18,19) 128.6218 calculate D2E/DX2 analytically ! ! A29 A(5,19,18) 119.2188 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -26.8896 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 174.5901 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 160.9058 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 2.3854 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2386 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -171.2716 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 172.0495 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 1.0164 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 23.6671 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -156.044 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -177.105 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 3.1839 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 4.1666 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.8121 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -176.1283 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.893 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.4202 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 179.6586 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.267 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) -0.0285 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -30.6236 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 165.1147 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,19) 68.4415 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,6) 148.3927 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,12) -15.869 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,19) -112.5422 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -179.5245 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 0.6542 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 1.5488 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,15) -178.2725 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 29.3316 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -159.7281 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -167.0514 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 3.8888 calculate D2E/DX2 analytically ! ! D35 D(19,5,6,1) -65.9735 calculate D2E/DX2 analytically ! ! D36 D(19,5,6,13) 104.9667 calculate D2E/DX2 analytically ! ! D37 D(4,5,19,18) -68.5655 calculate D2E/DX2 analytically ! ! D38 D(6,5,19,18) 51.4687 calculate D2E/DX2 analytically ! ! D39 D(12,5,19,18) 173.9871 calculate D2E/DX2 analytically ! ! D40 D(17,18,19,5) -106.3465 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 -0.588235 0.541796 0.000000 2 6 0 -0.221536 1.739241 -0.598546 3 6 0 1.035502 1.830973 -1.370180 4 6 0 1.543578 0.540611 -1.909495 5 6 0 0.663341 -0.636937 -1.676491 6 6 0 -0.137808 -0.681284 -0.543268 7 1 0 1.298993 3.938612 -1.153483 8 1 0 -1.322313 0.530074 0.808321 9 1 0 -0.639216 2.679943 -0.234600 10 6 0 1.660324 3.003682 -1.553739 11 6 0 2.714215 0.402951 -2.546610 12 1 0 0.868285 -1.536447 -2.259881 13 1 0 -0.531520 -1.621576 -0.170414 14 1 0 3.070634 -0.538051 -2.941173 15 1 0 3.401039 1.220418 -2.716792 16 1 0 2.581556 3.110981 -2.105741 17 8 0 -2.775391 1.403588 -2.096894 18 16 0 -1.414215 1.289043 -2.518874 19 8 0 -0.668877 0.078175 -2.897770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388020 0.000000 3 C 2.485134 1.477829 0.000000 4 C 2.861957 2.504182 1.487964 0.000000 5 C 2.401349 2.755212 2.514540 1.488532 0.000000 6 C 1.412073 2.422603 2.893419 2.487300 1.388525 7 H 4.053457 2.730787 2.135071 3.489669 4.649004 8 H 1.091966 2.157097 3.463740 3.949679 3.388071 9 H 2.151583 1.091711 2.194305 3.485198 3.844138 10 C 3.678451 2.460204 1.341396 2.491367 3.776659 11 C 4.172610 3.768190 2.498262 1.339872 2.458568 12 H 3.398177 3.831172 3.486982 2.212004 1.091542 13 H 2.170815 3.402128 3.976819 3.464894 2.159971 14 H 4.817042 4.638140 3.496006 2.135362 2.721077 15 H 4.873992 4.228379 2.789607 2.136358 3.467994 16 H 4.591561 3.465636 2.137698 2.778977 4.232103 17 O 3.150127 2.979914 3.903034 4.408326 4.020617 18 S 2.754151 2.304956 2.759402 3.111275 2.955545 19 O 2.935731 2.871530 2.882835 2.466879 1.943634 6 7 8 9 10 6 C 0.000000 7 H 4.876494 0.000000 8 H 2.167310 4.726315 0.000000 9 H 3.412409 2.487016 2.485205 0.000000 10 C 4.222950 1.079286 4.538082 2.670734 0.000000 11 C 3.650066 4.055189 5.250265 4.666431 2.976622 12 H 2.165707 5.602312 4.299197 4.914496 4.662481 13 H 1.085439 5.935730 2.492564 4.303346 5.301960 14 H 4.008062 5.135665 5.873464 5.607496 4.056824 15 H 4.567725 3.775064 5.934059 4.961366 2.750057 16 H 4.921132 1.799093 5.512988 3.749711 1.079300 17 O 3.703686 4.890499 3.363738 3.108129 4.746671 18 S 3.068293 4.030633 3.413899 2.784445 3.650241 19 O 2.530315 4.670977 3.790290 3.723245 3.973687 11 12 13 14 15 11 C 0.000000 12 H 2.692756 0.000000 13 H 4.503311 2.516460 0.000000 14 H 1.080833 2.512229 4.671900 0.000000 15 H 1.081176 3.771461 5.479598 1.803255 0.000000 16 H 2.746887 4.955567 5.986136 3.775259 2.149224 17 O 5.598151 4.684735 4.230591 6.217618 6.210162 18 S 4.222542 3.641466 3.842671 4.861119 4.819808 19 O 3.416739 2.318787 3.216596 3.790193 4.231039 16 17 18 19 16 H 0.000000 17 O 5.622468 0.000000 18 S 4.410932 1.429681 0.000000 19 O 4.515588 2.614483 1.471493 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 -0.571896 -0.375351 1.729807 2 6 0 -0.205197 0.822094 1.131261 3 6 0 1.051841 0.913826 0.359627 4 6 0 1.559917 -0.376536 -0.179688 5 6 0 0.679680 -1.554084 0.053316 6 6 0 -0.121469 -1.598431 1.186539 7 1 0 1.315332 3.021465 0.576324 8 1 0 -1.305974 -0.387073 2.538128 9 1 0 -0.622877 1.762796 1.495207 10 6 0 1.676663 2.086535 0.176068 11 6 0 2.730554 -0.514196 -0.816803 12 1 0 0.884624 -2.453594 -0.530074 13 1 0 -0.515181 -2.538723 1.559393 14 1 0 3.086973 -1.455198 -1.211366 15 1 0 3.417378 0.303271 -0.986985 16 1 0 2.597895 2.193834 -0.375934 17 8 0 -2.759052 0.486441 -0.367087 18 16 0 -1.397876 0.371896 -0.789067 19 8 0 -0.652538 -0.838972 -1.167963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587683 0.9422610 0.8590474 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 347.7647935034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\Extension\endo\E3x_fIRCTSE_vhp115.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) = 0.644061865785E-02 A.U. after 2 cycles NFock= 1 Conv=0.17D-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 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.53D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17073 -1.10937 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77493 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58617 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44430 -0.43759 -0.42662 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26996 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996855 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349688 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900570 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.008106 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877112 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353762 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.838672 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853437 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.828587 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.400766 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327574 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854871 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.827419 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841807 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839671 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838106 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628697 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.810149 19 O 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 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.624151 Mulliken charges: 1 1 C 0.003145 2 C -0.349688 3 C 0.099430 4 C -0.008106 5 C 0.122888 6 C -0.353762 7 H 0.161328 8 H 0.146563 9 H 0.171413 10 C -0.400766 11 C -0.327574 12 H 0.145129 13 H 0.172581 14 H 0.158193 15 H 0.160329 16 H 0.161894 17 O -0.628697 18 S 1.189851 19 O -0.624151 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149708 2 C -0.178275 3 C 0.099430 4 C -0.008106 5 C 0.268017 6 C -0.181181 10 C -0.077544 11 C -0.009052 17 O -0.628697 18 S 1.189851 19 O -0.624151 APT charges: 1 1 C 0.309505 2 C -0.612388 3 C 0.219179 4 C -0.023564 5 C 0.339126 6 C -0.744517 7 H 0.218239 8 H 0.163257 9 H 0.185954 10 C -0.519292 11 C -0.397907 12 H 0.145194 13 H 0.217050 14 H 0.215829 15 H 0.166711 16 H 0.170379 17 O -0.762055 18 S 1.275790 19 O -0.566517 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472762 2 C -0.426434 3 C 0.219179 4 C -0.023564 5 C 0.484319 6 C -0.527467 10 C -0.130674 11 C -0.015367 17 O -0.762055 18 S 1.275790 19 O -0.566517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4731 Y= 0.3383 Z= 0.0811 Tot= 2.4975 N-N= 3.477647935034D+02 E-N=-6.237570969422D+02 KE=-3.449016872152D+01 Exact polarizability: 120.731 -11.411 119.327 -18.425 3.487 76.857 Approx polarizability: 95.241 -15.579 98.099 -20.912 3.371 65.977 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 --- -453.6074 -1.4819 -1.2554 -0.4101 0.2010 0.4135 Low frequencies --- 0.7801 57.3907 91.8873 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2520987 41.3839412 34.4196891 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 -- -453.6074 57.3907 91.8873 Red. masses -- 9.1988 3.7857 7.4140 Frc consts -- 1.1152 0.0073 0.0369 IR Inten -- 35.5268 0.1063 6.8369 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 -0.03 0.06 0.01 -0.06 0.15 -0.10 2 6 0.20 0.01 0.32 -0.04 0.04 -0.03 0.03 0.11 -0.11 3 6 0.01 -0.02 0.02 0.02 0.01 0.06 0.10 0.02 -0.01 4 6 0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 -0.01 0.01 5 6 0.35 -0.17 0.37 0.02 0.01 0.08 -0.03 0.05 -0.01 6 6 0.07 -0.05 -0.04 0.02 0.04 0.08 -0.10 0.11 -0.06 7 1 0.01 -0.01 0.01 0.18 -0.04 0.32 0.32 -0.02 0.13 8 1 -0.19 -0.05 -0.16 -0.06 0.08 -0.02 -0.10 0.20 -0.13 9 1 0.11 0.04 0.14 -0.07 0.05 -0.09 0.06 0.15 -0.15 10 6 -0.01 -0.01 -0.02 0.14 -0.02 0.25 0.25 -0.04 0.13 11 6 0.00 0.02 -0.02 -0.16 0.07 -0.27 0.06 -0.09 0.06 12 1 0.28 -0.10 0.24 0.05 -0.03 0.14 -0.07 0.03 0.00 13 1 -0.24 0.03 -0.12 0.06 0.05 0.14 -0.18 0.14 -0.07 14 1 0.04 0.02 0.03 -0.21 0.08 -0.34 0.01 -0.12 0.08 15 1 -0.08 0.05 -0.14 -0.22 0.09 -0.40 0.11 -0.13 0.07 16 1 -0.05 0.00 -0.08 0.20 -0.03 0.35 0.33 -0.12 0.24 17 8 -0.02 0.04 -0.02 0.01 0.01 -0.08 -0.09 -0.41 0.20 18 16 -0.09 -0.04 -0.11 0.02 -0.05 -0.04 -0.11 0.01 0.00 19 8 -0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 0.16 -0.13 4 5 6 A A A Frequencies -- 145.8103 175.8654 223.0216 Red. masses -- 6.3127 10.7381 5.6724 Frc consts -- 0.0791 0.1957 0.1662 IR Inten -- 4.2263 6.3316 16.4901 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.09 -0.20 0.02 -0.14 0.10 0.05 0.13 2 6 -0.01 0.01 -0.14 -0.11 0.02 -0.10 0.19 0.08 0.29 3 6 0.04 0.03 -0.05 -0.06 0.03 0.00 0.04 0.09 0.09 4 6 0.06 0.04 -0.05 -0.04 0.02 0.03 -0.10 0.08 -0.03 5 6 0.06 0.04 -0.10 0.00 -0.01 0.04 -0.20 0.11 -0.16 6 6 0.13 0.02 -0.05 -0.14 0.01 -0.06 -0.12 0.06 -0.10 7 1 0.16 -0.01 0.23 -0.16 0.04 -0.02 0.18 0.07 0.11 8 1 0.08 0.00 -0.08 -0.33 0.04 -0.25 0.19 0.02 0.21 9 1 -0.07 0.01 -0.19 -0.16 0.02 -0.15 0.23 0.07 0.35 10 6 0.15 0.01 0.17 -0.10 0.05 0.01 0.05 0.07 0.00 11 6 0.19 0.03 0.18 -0.05 0.07 0.01 -0.06 0.01 0.06 12 1 0.06 0.05 -0.13 0.10 -0.03 0.11 -0.21 0.13 -0.20 13 1 0.19 0.01 -0.01 -0.19 0.02 -0.09 -0.21 0.07 -0.20 14 1 0.26 0.03 0.25 0.00 0.08 0.02 -0.14 0.01 -0.01 15 1 0.24 0.02 0.33 -0.09 0.10 -0.01 0.06 -0.06 0.22 16 1 0.23 0.01 0.30 -0.08 0.08 0.06 -0.06 0.05 -0.19 17 8 -0.09 0.22 0.04 0.34 0.12 0.55 0.06 -0.06 -0.05 18 16 -0.14 -0.10 -0.02 0.13 -0.07 -0.12 0.04 -0.11 -0.05 19 8 -0.23 -0.17 0.06 -0.03 -0.16 -0.14 -0.06 -0.16 -0.08 7 8 9 A A A Frequencies -- 261.7552 307.3269 329.3001 Red. masses -- 4.4662 12.7407 2.6946 Frc consts -- 0.1803 0.7090 0.1722 IR Inten -- 0.1918 57.4897 7.5153 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 0.06 0.03 0.09 -0.02 0.01 -0.05 2 6 -0.07 -0.03 -0.03 -0.01 0.00 0.01 0.04 0.00 -0.02 3 6 -0.10 0.00 -0.07 0.00 0.00 0.01 0.06 0.04 -0.01 4 6 -0.10 0.00 -0.07 0.03 0.01 0.03 0.06 0.03 -0.01 5 6 -0.07 -0.01 -0.01 -0.05 0.05 -0.02 0.04 0.04 0.01 6 6 0.19 -0.01 0.17 -0.01 0.04 0.03 0.00 0.01 -0.04 7 1 -0.06 -0.05 0.23 -0.15 0.01 0.03 -0.37 0.05 0.19 8 1 0.37 -0.01 0.33 0.17 0.05 0.19 -0.07 0.02 -0.10 9 1 -0.15 -0.04 -0.09 -0.06 0.01 -0.08 0.05 0.00 -0.01 10 6 -0.06 0.00 0.11 -0.06 0.04 0.05 -0.14 0.17 0.10 11 6 -0.04 -0.10 0.08 -0.04 -0.16 -0.05 0.01 -0.24 -0.05 12 1 -0.18 0.00 -0.06 -0.05 0.03 0.02 0.06 0.03 0.01 13 1 0.36 -0.02 0.34 0.05 0.04 0.07 -0.04 0.01 -0.08 14 1 -0.05 -0.15 0.18 -0.20 -0.23 -0.03 -0.22 -0.37 0.03 15 1 0.02 -0.15 0.10 0.06 -0.27 -0.15 0.18 -0.42 -0.17 16 1 -0.03 0.05 0.17 -0.04 0.10 0.10 -0.15 0.43 0.15 17 8 0.05 -0.06 0.06 -0.05 0.35 0.06 0.00 -0.03 -0.02 18 16 0.01 0.08 -0.14 -0.18 -0.30 0.02 0.03 0.01 0.04 19 8 -0.03 0.05 -0.11 0.49 0.25 -0.21 -0.06 -0.03 0.01 10 11 12 A A A Frequencies -- 340.1639 402.0529 429.1351 Red. masses -- 11.7560 2.5725 3.0359 Frc consts -- 0.8015 0.2450 0.3294 IR Inten -- 81.9832 0.1845 7.8688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 2 6 0.13 -0.06 0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 3 6 0.15 -0.03 0.21 -0.04 0.12 0.08 0.11 -0.04 0.19 4 6 0.16 0.01 0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 5 6 -0.01 0.08 -0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 6 6 0.02 -0.07 0.01 0.14 -0.06 0.03 0.03 0.03 0.03 7 1 -0.13 0.04 -0.19 0.35 0.13 -0.16 -0.27 0.09 -0.50 8 1 -0.17 -0.11 -0.13 -0.25 -0.17 -0.25 0.12 0.02 0.12 9 1 0.12 -0.09 0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 10 6 -0.03 0.03 -0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 11 6 0.02 -0.05 -0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 12 1 -0.02 0.11 -0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 13 1 0.04 -0.10 -0.07 0.36 -0.11 0.13 0.05 0.01 0.02 14 1 -0.19 -0.04 -0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 15 1 0.12 -0.13 -0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 16 1 -0.09 0.06 -0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 17 8 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 18 16 -0.18 0.09 -0.37 0.01 -0.01 0.02 0.00 0.00 0.01 19 8 0.13 0.00 0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 13 14 15 A A A Frequencies -- 454.9159 492.4312 550.1988 Red. masses -- 2.7991 3.6319 3.5555 Frc consts -- 0.3413 0.5189 0.6341 IR Inten -- 7.3021 3.6439 2.4857 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 2 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 3 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 4 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 5 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 6 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 7 1 0.07 0.15 -0.19 -0.16 0.05 0.11 -0.26 -0.01 -0.26 8 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 9 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 10 6 0.08 0.08 -0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 11 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 12 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 13 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 14 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 15 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 16 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 17 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 18 16 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 19 8 0.01 0.00 0.04 0.02 0.02 -0.03 0.04 0.02 0.10 16 17 18 A A A Frequencies -- 599.2481 604.6244 721.5870 Red. masses -- 1.1494 1.4050 3.4749 Frc consts -- 0.2432 0.3026 1.0660 IR Inten -- 6.5103 4.0112 4.1267 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 0.04 0.03 -0.04 0.00 0.00 0.07 2 6 -0.04 0.00 -0.06 -0.02 0.06 0.00 -0.03 -0.05 -0.06 3 6 0.02 0.00 0.04 0.02 -0.02 0.08 0.18 -0.03 0.26 4 6 -0.01 0.01 0.00 0.02 -0.04 0.09 -0.16 0.05 -0.26 5 6 0.04 -0.02 0.03 -0.01 -0.03 -0.06 0.05 -0.05 0.01 6 6 -0.03 0.00 -0.02 0.05 0.03 -0.03 -0.03 0.04 -0.05 7 1 0.30 -0.08 0.45 0.12 -0.06 0.24 -0.21 0.10 -0.39 8 1 0.09 0.02 0.07 0.01 -0.02 -0.06 0.04 0.00 0.10 9 1 -0.12 0.00 -0.14 -0.08 0.06 -0.08 -0.23 -0.03 -0.33 10 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.03 -0.03 11 6 -0.01 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.01 0.04 12 1 0.08 -0.03 0.06 -0.10 0.02 -0.16 0.25 -0.17 0.26 13 1 -0.11 0.02 -0.07 0.03 0.05 0.01 -0.06 0.04 -0.08 14 1 -0.18 0.06 -0.30 0.22 -0.11 0.47 0.21 -0.08 0.41 15 1 0.16 -0.08 0.30 -0.32 0.12 -0.54 -0.07 0.03 -0.03 16 1 -0.31 0.08 -0.51 -0.22 0.04 -0.30 0.04 0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 19 20 21 A A A Frequencies -- 783.7344 824.2777 840.9483 Red. masses -- 1.3369 5.2224 3.0402 Frc consts -- 0.4838 2.0906 1.2668 IR Inten -- 115.6829 0.1226 1.2018 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 2 6 0.00 -0.02 0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 3 6 -0.01 0.01 -0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 4 6 -0.01 -0.01 -0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 5 6 -0.02 0.01 0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 6 6 0.06 -0.02 0.03 0.11 0.27 -0.13 0.05 0.02 0.01 7 1 0.01 0.02 -0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 8 1 -0.32 -0.04 -0.28 -0.27 -0.14 0.14 -0.07 0.14 -0.16 9 1 -0.31 -0.01 -0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 10 6 0.00 0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 11 6 0.00 0.00 -0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 12 1 -0.40 0.14 -0.34 0.16 -0.19 0.04 0.21 0.22 0.02 13 1 -0.41 0.04 -0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 14 1 0.01 0.01 -0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 15 1 0.02 0.00 0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 16 1 0.04 -0.01 0.05 0.11 0.30 0.06 -0.06 0.08 0.05 17 8 0.05 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 18 16 0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 19 8 -0.03 0.07 0.06 0.00 0.01 0.02 0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 863.5357 920.2199 945.9434 Red. masses -- 2.6207 1.4089 1.5571 Frc consts -- 1.1514 0.7029 0.8209 IR Inten -- 4.6608 4.4329 7.6776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 -0.08 -0.01 -0.04 -0.02 0.02 0.03 2 6 0.02 -0.02 -0.02 -0.06 -0.01 -0.07 0.03 -0.04 -0.03 3 6 0.01 -0.03 0.00 0.03 0.01 0.03 0.00 0.00 0.01 4 6 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 0.04 -0.01 5 6 -0.01 0.04 0.01 0.03 0.00 0.02 0.01 -0.14 -0.02 6 6 -0.09 -0.02 -0.08 0.08 0.03 0.04 -0.02 0.02 0.01 7 1 -0.05 -0.06 0.04 0.03 0.05 -0.05 0.10 0.08 -0.06 8 1 0.34 0.07 0.31 0.27 0.01 0.27 -0.03 0.10 0.02 9 1 -0.05 0.01 -0.17 0.47 -0.01 0.55 0.16 -0.01 0.05 10 6 0.00 -0.03 -0.01 0.01 0.02 0.01 -0.02 0.01 0.02 11 6 -0.01 0.02 0.01 -0.02 -0.02 0.00 0.04 0.13 0.01 12 1 -0.04 0.12 -0.12 -0.25 0.07 -0.19 -0.28 -0.07 -0.20 13 1 0.62 -0.09 0.44 -0.28 0.05 -0.26 -0.05 0.09 0.17 14 1 -0.07 -0.02 0.05 0.09 0.03 -0.01 -0.48 -0.20 0.21 15 1 0.02 -0.02 -0.05 -0.09 0.06 0.08 0.44 -0.33 -0.29 16 1 -0.02 0.04 -0.02 -0.04 0.00 -0.08 -0.02 -0.15 -0.02 17 8 0.14 -0.03 -0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 18 16 0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 19 8 -0.11 0.18 0.10 -0.02 0.04 0.01 0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 950.0934 981.8101 988.0927 Red. masses -- 1.5577 1.6255 1.5649 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4846 13.3629 44.1810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 2 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 3 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 5 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 6 6 0.01 -0.03 0.02 0.00 0.00 0.01 0.09 -0.01 0.07 7 1 -0.42 -0.31 0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 8 1 0.16 -0.15 0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 9 1 -0.19 0.03 0.00 0.20 -0.04 0.41 -0.20 0.01 -0.28 10 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 11 6 0.02 0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 12 1 -0.14 0.03 -0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 13 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 14 1 -0.12 -0.06 0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 15 1 0.14 -0.10 -0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 16 1 0.07 0.65 0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 17 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 18 16 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 19 8 0.01 -0.02 -0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 28 29 30 A A A Frequencies -- 1026.0056 1039.1635 1137.3131 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1824 115.8970 13.2727 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.04 0.10 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.07 0.00 3 6 0.03 -0.01 0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 4 6 -0.01 0.01 -0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 5 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 7 1 0.33 -0.11 0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 8 1 -0.03 -0.01 -0.03 0.01 0.00 0.01 -0.10 0.14 0.06 9 1 0.06 0.00 0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 10 6 -0.08 0.02 -0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 11 6 0.02 -0.01 0.05 0.07 -0.03 0.14 0.00 -0.01 0.00 12 1 -0.03 0.00 -0.01 -0.06 0.01 -0.03 0.48 0.25 -0.33 13 1 0.01 0.00 0.01 0.01 -0.01 -0.01 0.07 -0.22 -0.16 14 1 -0.09 0.04 -0.18 -0.30 0.13 -0.58 0.04 0.02 -0.02 15 1 -0.10 0.04 -0.18 -0.30 0.13 -0.57 0.00 0.00 -0.01 16 1 0.34 -0.08 0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1146.7217 1160.5645 1182.5715 Red. masses -- 1.4847 11.1883 1.0783 Frc consts -- 1.1503 8.8788 0.8885 IR Inten -- 40.8919 200.9660 2.6813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 2 6 0.04 -0.06 -0.01 0.00 0.05 0.02 0.02 0.02 -0.01 3 6 -0.07 0.03 0.05 0.02 -0.01 -0.01 -0.04 0.03 0.03 4 6 0.02 0.10 0.00 -0.02 -0.04 -0.02 0.00 -0.03 0.00 5 6 0.01 -0.07 -0.05 0.08 0.00 0.05 0.02 -0.01 -0.02 6 6 -0.01 0.00 0.03 -0.03 0.01 0.00 0.00 -0.02 0.01 7 1 -0.16 -0.13 0.07 0.05 0.06 -0.05 -0.05 -0.03 0.02 8 1 -0.01 0.49 0.00 -0.01 -0.23 -0.01 -0.05 0.70 -0.01 9 1 -0.15 -0.18 0.12 0.08 0.17 -0.26 -0.15 -0.10 0.13 10 6 0.02 -0.04 -0.02 0.00 0.02 0.01 0.01 -0.01 -0.01 11 6 0.01 -0.05 -0.02 -0.01 0.02 0.01 0.01 0.00 0.00 12 1 0.30 0.16 -0.28 -0.33 -0.07 0.01 -0.15 -0.14 0.11 13 1 -0.33 0.28 0.39 0.23 -0.21 -0.28 0.31 -0.32 -0.43 14 1 0.20 0.07 -0.09 -0.10 -0.04 0.04 -0.01 -0.01 0.01 15 1 -0.08 0.06 0.04 0.01 -0.01 0.03 0.03 -0.02 -0.02 16 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 17 8 0.04 0.00 -0.01 0.53 -0.05 -0.16 0.00 0.00 0.00 18 16 -0.02 0.01 0.01 -0.33 0.14 0.11 0.00 0.00 0.00 19 8 0.00 -0.01 -0.01 0.11 -0.21 -0.08 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5224 1305.5625 1328.9134 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3019 15.3384 17.5509 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 -0.05 0.00 -0.02 0.01 0.03 2 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 -0.02 0.04 0.00 3 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 0.07 -0.01 -0.04 4 6 0.03 0.12 0.02 0.01 -0.06 -0.01 0.04 0.07 -0.01 5 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 0.01 -0.02 -0.03 6 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 -0.04 0.01 7 1 -0.11 -0.09 0.05 0.33 0.20 -0.17 -0.32 -0.18 0.17 8 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 -0.03 0.01 0.03 9 1 0.47 0.33 -0.39 0.11 0.12 -0.10 -0.12 -0.05 0.10 10 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 0.03 0.00 11 6 0.00 -0.04 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.02 12 1 -0.43 -0.35 0.32 -0.11 -0.07 0.12 -0.10 -0.11 0.07 13 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 -0.03 -0.01 0.03 14 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 -0.36 -0.22 0.14 15 1 -0.07 0.06 0.05 -0.18 0.19 0.13 -0.33 0.35 0.25 16 1 0.00 0.10 0.02 0.00 0.34 0.06 0.02 -0.50 -0.10 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2667 1371.2747 1435.2547 Red. masses -- 1.3859 2.4111 4.2107 Frc consts -- 1.4756 2.6712 5.1105 IR Inten -- 5.1479 31.9739 6.5369 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 -0.03 0.02 0.04 -0.13 0.12 0.16 2 6 0.06 0.00 -0.04 -0.03 0.06 0.01 0.19 0.13 -0.17 3 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 -0.11 0.06 0.07 4 6 0.04 0.06 -0.01 0.02 0.22 0.04 -0.03 -0.13 -0.01 5 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 0.16 0.13 -0.15 6 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 -0.23 0.01 7 1 0.32 0.15 -0.17 0.39 0.19 -0.19 0.01 0.00 -0.01 8 1 0.02 -0.29 0.00 -0.03 0.03 0.03 -0.08 -0.44 0.14 9 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 -0.26 -0.19 0.27 10 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 -0.01 -0.03 0.00 11 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 -0.01 0.01 0.01 12 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 -0.19 -0.21 0.19 13 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 -0.24 0.04 0.32 14 1 -0.31 -0.21 0.12 0.36 0.24 -0.13 0.00 0.00 0.00 15 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 0.05 -0.08 -0.05 16 1 -0.03 0.45 0.10 -0.04 0.18 0.05 -0.03 0.12 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9784 1604.9057 1763.8509 Red. masses -- 10.2208 8.7244 9.9428 Frc consts -- 13.5489 13.2400 18.2255 IR Inten -- 258.6614 48.8386 7.7257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.52 0.01 0.11 0.39 -0.17 -0.01 -0.02 0.00 2 6 -0.11 -0.29 0.03 -0.18 -0.34 0.19 -0.05 -0.02 0.04 3 6 0.00 0.04 0.03 0.03 -0.03 -0.02 0.27 0.57 -0.07 4 6 0.03 0.01 0.00 0.01 -0.04 -0.01 0.27 -0.10 -0.16 5 6 -0.28 0.02 0.22 0.26 0.06 -0.29 0.00 -0.02 0.00 6 6 0.29 -0.28 -0.39 -0.23 -0.04 0.31 -0.02 0.01 0.02 7 1 -0.02 -0.03 0.03 -0.03 0.02 0.02 0.08 -0.23 -0.09 8 1 0.06 0.09 0.05 0.12 -0.30 -0.09 0.00 0.01 0.03 9 1 0.02 -0.20 0.17 0.12 -0.08 -0.08 0.09 0.08 -0.06 10 6 0.02 -0.01 -0.02 0.04 0.06 -0.01 -0.23 -0.43 0.06 11 6 0.03 0.00 -0.02 -0.06 0.00 0.03 -0.21 0.03 0.11 12 1 -0.12 0.01 0.23 -0.04 -0.18 -0.02 0.06 0.00 -0.04 13 1 0.10 0.01 0.01 0.09 -0.28 -0.18 0.00 -0.01 0.01 14 1 0.00 -0.02 0.01 0.00 0.03 0.01 -0.08 0.09 0.05 15 1 -0.02 0.04 0.02 -0.02 -0.05 -0.02 -0.07 -0.10 0.02 16 1 0.01 0.05 -0.02 0.05 -0.03 -0.03 -0.22 -0.01 0.13 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 -0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.08 -0.08 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1768.1969 2723.4134 2729.5725 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0618 4.7830 4.8046 IR Inten -- 7.0272 37.1314 41.5690 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 -0.04 -0.30 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.05 -0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.10 0.07 -0.02 0.06 0.02 -0.19 0.60 0.23 8 1 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.05 0.00 0.05 9 1 -0.05 0.00 0.03 0.01 -0.02 -0.01 0.06 -0.14 -0.05 10 6 0.12 0.21 -0.04 0.01 0.00 0.00 0.06 -0.04 -0.05 11 6 -0.44 0.05 0.23 -0.02 -0.08 -0.01 0.00 0.01 0.00 12 1 0.09 0.05 -0.03 0.03 -0.13 -0.09 0.00 -0.01 0.00 13 1 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 14 1 -0.07 0.24 0.09 -0.26 0.56 0.26 0.03 -0.06 -0.03 15 1 -0.16 -0.22 0.04 0.48 0.51 -0.13 -0.05 -0.05 0.01 16 1 0.11 0.01 -0.07 -0.06 -0.01 0.04 -0.61 -0.12 0.35 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1491 2739.2820 2750.0910 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7824 IR Inten -- 101.5611 34.8425 135.0781 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 8 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 9 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.28 10 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 13 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 14 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.09 0.10 -0.03 0.01 0.01 0.00 -0.01 -0.01 0.00 16 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2499 2780.2946 2790.1332 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5172 217.4925 151.8413 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 -0.01 0.02 0.01 -0.10 0.26 0.11 -0.22 0.58 0.25 8 1 0.13 0.00 -0.15 0.01 0.00 -0.01 -0.03 0.00 0.03 9 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 10 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.05 0.01 11 6 -0.01 0.00 0.00 0.05 -0.01 -0.03 -0.02 0.00 0.01 12 1 -0.03 0.12 0.08 -0.01 0.04 0.02 0.01 -0.03 -0.02 13 1 0.34 0.82 -0.33 0.04 0.09 -0.04 -0.02 -0.06 0.02 14 1 0.03 -0.09 -0.04 -0.22 0.58 0.24 0.10 -0.25 -0.11 15 1 0.06 0.08 -0.02 -0.39 -0.46 0.10 0.17 0.20 -0.04 16 1 0.03 0.00 -0.02 0.23 0.03 -0.14 0.53 0.06 -0.32 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.799541915.330482100.86338 X 0.99861 0.02360 -0.04720 Y -0.02258 0.99950 0.02197 Z 0.04770 -0.02087 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55877 0.94226 0.85905 1 imaginary frequencies ignored. Zero-point vibrational energy 344899.1 (Joules/Mol) 82.43286 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.57 132.21 209.79 253.03 320.88 (Kelvin) 376.61 442.17 473.79 489.42 578.46 617.43 654.52 708.50 791.61 862.18 869.92 1038.20 1127.62 1185.95 1209.94 1242.43 1323.99 1361.00 1366.97 1412.60 1421.64 1476.19 1495.12 1636.34 1649.87 1669.79 1701.45 1790.59 1878.41 1912.01 1934.10 1972.96 2065.01 2158.13 2309.10 2537.78 2544.04 3918.38 3927.24 3936.70 3941.21 3956.76 3984.33 4000.22 4014.37 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.861 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103136D-43 -43.986590 -101.282866 Total V=0 0.273553D+17 16.437041 37.847686 Vib (Bot) 0.155924D-57 -57.807088 -133.105739 Vib (Bot) 1 0.359926D+01 0.556213 1.280728 Vib (Bot) 2 0.223684D+01 0.349634 0.805062 Vib (Bot) 3 0.139229D+01 0.143731 0.330953 Vib (Bot) 4 0.114368D+01 0.058306 0.134254 Vib (Bot) 5 0.885796D+00 -0.052666 -0.121268 Vib (Bot) 6 0.741394D+00 -0.129951 -0.299224 Vib (Bot) 7 0.616234D+00 -0.210254 -0.484128 Vib (Bot) 8 0.567648D+00 -0.245921 -0.566253 Vib (Bot) 9 0.545813D+00 -0.262956 -0.605479 Vib (Bot) 10 0.442649D+00 -0.353941 -0.814979 Vib (Bot) 11 0.406297D+00 -0.391156 -0.900671 Vib (Bot) 12 0.375457D+00 -0.425440 -0.979611 Vib (Bot) 13 0.335994D+00 -0.473669 -1.090662 Vib (Bot) 14 0.285174D+00 -0.544890 -1.254655 Vib (Bot) 15 0.249371D+00 -0.603154 -1.388813 Vib (Bot) 16 0.245788D+00 -0.609440 -1.403288 Vib (V=0) 0.413565D+03 2.616543 6.024814 Vib (V=0) 1 0.413382D+01 0.616352 1.419203 Vib (V=0) 2 0.279204D+01 0.445921 1.026771 Vib (V=0) 3 0.197935D+01 0.296523 0.682770 Vib (V=0) 4 0.174820D+01 0.242592 0.558588 Vib (V=0) 5 0.151717D+01 0.181034 0.416847 Vib (V=0) 6 0.139424D+01 0.144337 0.332349 Vib (V=0) 7 0.129356D+01 0.111788 0.257402 Vib (V=0) 8 0.125646D+01 0.099147 0.228294 Vib (V=0) 9 0.124021D+01 0.093495 0.215281 Vib (V=0) 10 0.116779D+01 0.067363 0.155109 Vib (V=0) 11 0.114426D+01 0.058527 0.134762 Vib (V=0) 12 0.112527D+01 0.051258 0.118027 Vib (V=0) 13 0.110241D+01 0.042341 0.097494 Vib (V=0) 14 0.107561D+01 0.031654 0.072886 Vib (V=0) 15 0.105874D+01 0.024788 0.057076 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772652D+06 5.887984 13.557584 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004171 -0.000021633 0.000007272 2 6 -0.000004947 0.000016540 -0.000011389 3 6 0.000008277 0.000001944 0.000000734 4 6 0.000001347 0.000000106 -0.000001882 5 6 0.000008078 -0.000001317 -0.000005986 6 6 -0.000008932 0.000005710 0.000008377 7 1 0.000000057 -0.000000140 -0.000000146 8 1 0.000000985 -0.000000239 0.000000987 9 1 0.000002835 0.000002288 0.000005903 10 6 -0.000002096 -0.000002341 -0.000001343 11 6 0.000000956 0.000000532 0.000001493 12 1 -0.000003970 0.000001116 -0.000002323 13 1 0.000000481 -0.000000288 0.000001077 14 1 -0.000000105 0.000000254 0.000000092 15 1 -0.000000405 -0.000000310 -0.000000019 16 1 -0.000000103 -0.000000050 -0.000000507 17 8 -0.000004624 0.000000167 0.000002921 18 16 -0.000005368 0.000009612 -0.000002406 19 8 0.000011707 -0.000011950 -0.000002856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021633 RMS 0.000005719 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019354 RMS 0.000003596 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 --- -0.06424 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02945 0.04199 0.04422 0.04655 Eigenvalues --- 0.06075 0.07776 0.07989 0.08516 0.08589 Eigenvalues --- 0.09250 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14867 0.16120 Eigenvalues --- 0.18472 0.22902 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27184 0.27651 0.27936 0.28115 Eigenvalues --- 0.28716 0.36840 0.37732 0.39066 0.45016 Eigenvalues --- 0.49934 0.53988 0.61821 0.75672 0.76880 Eigenvalues --- 0.83776 Eigenvectors required to have negative eigenvalues: R12 R19 D1 D9 D3 1 0.77737 -0.21986 0.18899 -0.18256 0.16066 R2 R1 D31 R10 D21 1 0.15879 -0.15194 -0.14971 -0.14621 0.14245 Angle between quadratic step and forces= 80.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030245 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62298 0.00002 0.00000 0.00002 0.00002 2.62300 R2 2.66843 0.00000 0.00000 0.00000 0.00000 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.79269 0.00001 0.00000 0.00001 0.00001 2.79270 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 2.81184 0.00000 0.00000 0.00000 0.00000 2.81185 R7 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R8 2.81292 0.00000 0.00000 -0.00001 -0.00001 2.81291 R9 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R10 2.62393 0.00001 0.00000 0.00000 0.00000 2.62393 R11 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R12 3.67294 0.00000 0.00000 0.00012 0.00012 3.67305 R13 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R14 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R15 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.70171 0.00001 0.00000 0.00001 0.00001 2.70171 R19 2.78072 0.00001 0.00000 0.00001 0.00001 2.78073 A1 2.09100 0.00000 0.00000 0.00001 0.00001 2.09101 A2 2.10142 0.00000 0.00000 -0.00001 -0.00001 2.10142 A3 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A4 2.09836 0.00000 0.00000 0.00002 0.00002 2.09838 A5 2.09270 0.00000 0.00000 -0.00002 -0.00002 2.09269 A6 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 A7 2.01071 0.00000 0.00000 0.00001 0.00001 2.01072 A8 2.11990 0.00000 0.00000 0.00001 0.00001 2.11991 A9 2.15256 0.00000 0.00000 -0.00002 -0.00002 2.15254 A10 2.01238 0.00000 0.00000 0.00000 0.00000 2.01237 A11 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A12 2.10576 0.00000 0.00000 0.00000 0.00000 2.10577 A13 2.08772 0.00000 0.00000 -0.00002 -0.00002 2.08770 A14 2.04566 0.00000 0.00000 0.00003 0.00003 2.04569 A15 1.58671 0.00000 0.00000 0.00002 0.00002 1.58672 A16 2.11555 0.00000 0.00000 0.00002 0.00002 2.11557 A17 1.70025 0.00000 0.00000 0.00000 0.00000 1.70025 A18 1.66701 -0.00001 0.00000 -0.00010 -0.00010 1.66690 A19 2.06051 0.00000 0.00000 0.00001 0.00001 2.06052 A20 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A21 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A22 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A23 2.15854 0.00000 0.00000 0.00000 0.00000 2.15853 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24487 0.00000 0.00000 -0.00001 -0.00001 2.24486 A29 2.08076 0.00001 0.00000 0.00001 0.00001 2.08077 D1 -0.46931 0.00000 0.00000 0.00008 0.00008 -0.46924 D2 3.04717 0.00000 0.00000 0.00009 0.00009 3.04726 D3 2.80834 0.00000 0.00000 0.00006 0.00006 2.80839 D4 0.04163 0.00000 0.00000 0.00007 0.00007 0.04170 D5 -0.00416 0.00000 0.00000 0.00011 0.00011 -0.00406 D6 -2.98925 0.00000 0.00000 0.00006 0.00006 -2.98920 D7 3.00283 0.00000 0.00000 0.00013 0.00013 3.00296 D8 0.01774 0.00000 0.00000 0.00008 0.00008 0.01782 D9 0.41307 0.00000 0.00000 -0.00032 -0.00032 0.41275 D10 -2.72348 0.00000 0.00000 -0.00040 -0.00040 -2.72389 D11 -3.09107 0.00000 0.00000 -0.00034 -0.00034 -3.09140 D12 0.05557 0.00000 0.00000 -0.00042 -0.00042 0.05515 D13 0.07272 0.00000 0.00000 0.00037 0.00037 0.07309 D14 -3.05105 0.00000 0.00000 0.00044 0.00044 -3.05061 D15 -3.07402 0.00000 0.00000 0.00045 0.00045 -3.07357 D16 0.08540 0.00000 0.00000 0.00052 0.00052 0.08592 D17 0.00733 0.00000 0.00000 0.00007 0.00007 0.00740 D18 3.13563 0.00000 0.00000 0.00007 0.00007 3.13571 D19 -3.12880 0.00000 0.00000 -0.00002 -0.00002 -3.12882 D20 -0.00050 0.00000 0.00000 -0.00001 -0.00001 -0.00051 D21 -0.53448 0.00000 0.00000 -0.00021 -0.00021 -0.53469 D22 2.88179 0.00000 0.00000 -0.00031 -0.00031 2.88149 D23 1.19453 0.00000 0.00000 -0.00021 -0.00021 1.19432 D24 2.58994 0.00000 0.00000 -0.00028 -0.00028 2.58966 D25 -0.27697 0.00000 0.00000 -0.00037 -0.00037 -0.27734 D26 -1.96423 0.00000 0.00000 -0.00027 -0.00027 -1.96450 D27 -3.13329 0.00000 0.00000 -0.00001 -0.00001 -3.13331 D28 0.01142 0.00000 0.00000 -0.00001 -0.00001 0.01140 D29 0.02703 0.00000 0.00000 0.00006 0.00006 0.02709 D30 -3.11144 0.00000 0.00000 0.00006 0.00006 -3.11138 D31 0.51193 0.00000 0.00000 -0.00004 -0.00004 0.51189 D32 -2.78778 0.00000 0.00000 0.00001 0.00001 -2.78777 D33 -2.91560 0.00000 0.00000 0.00006 0.00006 -2.91553 D34 0.06787 0.00000 0.00000 0.00011 0.00011 0.06798 D35 -1.15146 0.00000 0.00000 -0.00005 -0.00005 -1.15151 D36 1.83201 0.00000 0.00000 -0.00001 -0.00001 1.83201 D37 -1.19669 0.00000 0.00000 -0.00014 -0.00014 -1.19683 D38 0.89830 0.00000 0.00000 -0.00016 -0.00016 0.89814 D39 3.03665 0.00000 0.00000 -0.00017 -0.00017 3.03648 D40 -1.85610 0.00000 0.00000 0.00022 0.00022 -1.85587 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001005 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-3.902684D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4778 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(3,4) 1.488 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3414 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4885 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3399 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3885 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0915 -DE/DX = 0.0 ! ! R12 R(5,19) 1.9436 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0854 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0793 -DE/DX = 0.0 ! ! R15 R(10,16) 1.0793 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R19 R(18,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8056 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.4026 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.3362 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.227 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.9031 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.4882 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.2054 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.4615 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.3325 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.3008 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.0401 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.6512 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.6178 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.2077 -DE/DX = 0.0 ! ! A15 A(4,5,19) 90.9115 -DE/DX = 0.0 ! ! A16 A(6,5,12) 121.212 -DE/DX = 0.0 ! ! A17 A(6,5,19) 97.4171 -DE/DX = 0.0 ! ! A18 A(12,5,19) 95.5124 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0586 -DE/DX = 0.0 ! ! A20 A(1,6,13) 120.1639 -DE/DX = 0.0 ! ! A21 A(5,6,13) 121.1511 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4097 -DE/DX = 0.0 ! ! A23 A(3,10,16) 123.6751 -DE/DX = 0.0 ! ! A24 A(7,10,16) 112.9115 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.4457 -DE/DX = 0.0 ! ! A26 A(4,11,15) 123.517 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.0371 -DE/DX = 0.0 ! ! A28 A(17,18,19) 128.6218 -DE/DX = 0.0 ! ! A29 A(5,19,18) 119.2188 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -26.8896 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 174.5901 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 160.9058 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 2.3854 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2386 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -171.2716 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 172.0495 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 1.0164 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 23.6671 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -156.044 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -177.105 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 3.1839 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 4.1666 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.8121 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -176.1283 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.893 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.4202 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 179.6586 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.267 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) -0.0285 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -30.6236 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 165.1147 -DE/DX = 0.0 ! ! D23 D(3,4,5,19) 68.4415 -DE/DX = 0.0 ! ! D24 D(11,4,5,6) 148.3927 -DE/DX = 0.0 ! ! D25 D(11,4,5,12) -15.869 -DE/DX = 0.0 ! ! D26 D(11,4,5,19) -112.5422 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -179.5245 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 0.6542 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 1.5488 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) -178.2725 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 29.3316 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -159.7281 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -167.0514 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 3.8888 -DE/DX = 0.0 ! ! D35 D(19,5,6,1) -65.9735 -DE/DX = 0.0 ! ! D36 D(19,5,6,13) 104.9667 -DE/DX = 0.0 ! ! D37 D(4,5,19,18) -68.5655 -DE/DX = 0.0 ! ! D38 D(6,5,19,18) 51.4687 -DE/DX = 0.0 ! ! D39 D(12,5,19,18) 173.9871 -DE/DX = 0.0 ! ! 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00229,-0.00000590,0.00000210,0.00000234,0.00000134,-0.00000096,-0.0000 0053,-0.00000149,0.00000397,-0.00000112,0.00000232,-0.00000048,0.00000 029,-0.00000108,0.00000011,-0.00000025,-0.00000009,0.00000040,0.000000 31,0.00000002,0.00000010,0.00000005,0.00000051,0.00000462,-0.00000017, -0.00000292,0.00000537,-0.00000961,0.00000241,-0.00001171,0.00001195,0 .00000286|||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. 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