Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6004. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\end oTS.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.34739 -0.39011 0. C -0.25964 -0.62106 0.77256 C 0.67853 0.44571 1.11188 C 0.40544 1.77945 0.58355 C -0.76768 1.95451 -0.26717 C -1.61041 0.92988 -0.53572 H -2.05142 -1.1854 -0.24539 H -0.04669 -1.61296 1.17006 H -0.94179 2.95268 -0.66997 H -2.49343 1.06001 -1.15755 O 2.93545 1.91315 -0.21788 S 3.23371 0.50129 -0.05817 O 2.98529 -0.60121 -0.9276 C 1.29749 2.80279 0.75581 H 1.22614 3.73046 0.20097 H 2.0548 2.82294 1.53189 C 1.84655 0.16036 1.77743 H 2.41318 0.91044 2.31667 H 2.07818 -0.84613 2.10235 Add virtual bond connecting atoms C14 and O11 Dist= 3.97D+00. Add virtual bond connecting atoms H16 and O11 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4518 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.103 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.1598 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4259 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0845 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3608 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0388 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5738 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4496 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.5862 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0791 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.0338 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.5029 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.683 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9642 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3498 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.222 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.8901 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 121.3639 calculate D2E/DX2 analytically ! ! A20 A(12,11,16) 113.8458 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 130.4705 calculate D2E/DX2 analytically ! ! A22 A(4,14,11) 97.6481 calculate D2E/DX2 analytically ! ! A23 A(4,14,15) 122.2069 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 123.9972 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 100.1619 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3657 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.7952 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.3442 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.4722 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8433 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.2444 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4658 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.4465 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0884 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.4891 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7909 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2135 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1759 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.1174 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9082 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 6.9666 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1686 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -174.0879 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 171.6879 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -1.2314 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -160.3481 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -2.7015 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 26.9983 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -175.3551 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9545 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.6595 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 174.913 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -5.701 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 59.3352 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 166.491 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -21.5419 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -113.4131 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -6.2573 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 165.7098 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3379 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.1019 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.3029 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.2572 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) 102.0768 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) 134.3327 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,4) -39.9535 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -164.7317 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347395 -0.390113 0.000000 2 6 0 -0.259642 -0.621059 0.772555 3 6 0 0.678528 0.445713 1.111883 4 6 0 0.405444 1.779449 0.583551 5 6 0 -0.767677 1.954512 -0.267170 6 6 0 -1.610406 0.929879 -0.535717 7 1 0 -2.051416 -1.185400 -0.245394 8 1 0 -0.046693 -1.612961 1.170063 9 1 0 -0.941790 2.952684 -0.669971 10 1 0 -2.493435 1.060013 -1.157546 11 8 0 2.935454 1.913148 -0.217878 12 16 0 3.233707 0.501287 -0.058172 13 8 0 2.985290 -0.601211 -0.927599 14 6 0 1.297493 2.802793 0.755810 15 1 0 1.226141 3.730457 0.200973 16 1 0 2.054802 2.822937 1.531889 17 6 0 1.846549 0.160364 1.777434 18 1 0 2.413175 0.910443 2.316668 19 1 0 2.078175 -0.846129 2.102353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.457489 1.460585 0.000000 4 C 2.849557 2.498099 1.460329 0.000000 5 C 2.429963 2.823596 2.503951 1.459653 0.000000 6 C 1.448636 2.437529 2.861507 2.457271 1.353581 7 H 1.090112 2.136622 3.457647 3.938736 3.392272 8 H 2.134533 1.089601 2.183453 3.472300 3.913096 9 H 3.433317 3.913802 3.476397 2.182393 1.090372 10 H 2.180868 3.397223 3.948294 3.457240 2.138022 11 O 4.867780 4.196642 3.002556 2.657276 3.703690 12 S 4.667384 3.762081 2.810882 3.169318 4.262231 13 O 4.435895 3.663400 3.252182 3.821874 4.588316 14 C 4.214419 3.761344 2.462871 1.368451 2.455809 15 H 4.862363 4.633568 3.452417 2.150893 2.710802 16 H 4.923954 4.218335 2.778800 2.169929 3.457913 17 C 3.696427 2.460984 1.374284 2.474586 3.772738 18 H 4.604377 3.445828 2.162517 2.791030 4.228962 19 H 4.045042 2.698964 2.146834 3.463878 4.642963 6 7 8 9 10 6 C 0.000000 7 H 2.180179 0.000000 8 H 3.438156 2.491032 0.000000 9 H 2.134669 4.305261 5.003203 0.000000 10 H 1.087817 2.463591 4.306867 2.495503 0.000000 11 O 4.661833 5.871169 4.822139 4.039560 5.575271 12 S 4.886427 5.550900 4.091409 4.880412 5.858409 13 O 4.859859 5.116159 3.823185 5.302688 5.729657 14 C 3.692117 5.303139 4.634363 2.658892 4.590136 15 H 4.053634 5.925139 5.577756 2.462397 4.776200 16 H 4.614370 6.007206 4.921828 3.720831 5.570226 17 C 4.230054 4.593152 2.664197 4.643455 5.315914 18 H 4.932107 5.557814 3.705836 4.934222 6.013930 19 H 4.870241 4.762409 2.443821 5.589003 5.929582 11 12 13 14 15 11 O 0.000000 12 S 1.451831 0.000000 13 O 2.613080 1.425874 0.000000 14 C 2.102963 3.115834 4.155691 0.000000 15 H 2.529782 3.811170 4.809535 1.083280 0.000000 16 H 2.159849 3.050929 4.317369 1.084537 1.811521 17 C 2.870407 2.325916 3.032150 2.885760 3.951670 18 H 2.775269 2.545692 3.624594 2.694812 3.719905 19 H 3.705673 2.796185 3.172294 3.967023 5.028553 16 17 18 19 16 H 0.000000 17 C 2.681969 0.000000 18 H 2.098081 1.083724 0.000000 19 H 3.713222 1.082705 1.801028 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515595 -1.170992 -0.231188 2 6 0 -1.427842 -1.401938 0.541367 3 6 0 -0.489672 -0.335166 0.880695 4 6 0 -0.762756 0.998570 0.352363 5 6 0 -1.935877 1.173633 -0.498358 6 6 0 -2.778606 0.149000 -0.766905 7 1 0 -3.219616 -1.966279 -0.476582 8 1 0 -1.214893 -2.393840 0.938875 9 1 0 -2.109990 2.171805 -0.901159 10 1 0 -3.661635 0.279134 -1.388734 11 8 0 1.767254 1.132269 -0.449066 12 16 0 2.065507 -0.279592 -0.289360 13 8 0 1.817090 -1.382090 -1.158787 14 6 0 0.129293 2.021914 0.524622 15 1 0 0.057941 2.949578 -0.030215 16 1 0 0.886602 2.042058 1.300701 17 6 0 0.678349 -0.620515 1.546246 18 1 0 1.244975 0.129564 2.085480 19 1 0 0.909975 -1.627008 1.871165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575141 0.8107543 0.6888726 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0623749792 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) = -0.540825146248E-02 A.U. after 22 cycles NFock= 21 Conv=0.98D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.80D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.33D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-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 -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058297 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243017 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808441 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141905 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079282 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209053 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856483 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846397 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645449 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808468 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621895 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101494 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852581 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848863 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529623 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826674 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826409 Mulliken charges: 1 1 C -0.058297 2 C -0.243017 3 C 0.191559 4 C -0.141905 5 C -0.079282 6 C -0.209053 7 H 0.142547 8 H 0.161784 9 H 0.143517 10 H 0.153603 11 O -0.645449 12 S 1.191532 13 O -0.621895 14 C -0.101494 15 H 0.147419 16 H 0.151137 17 C -0.529623 18 H 0.173326 19 H 0.173591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084250 2 C -0.081233 3 C 0.191559 4 C -0.141905 5 C 0.064235 6 C -0.055450 11 O -0.645449 12 S 1.191532 13 O -0.621895 14 C 0.197062 17 C -0.182706 APT charges: 1 1 C -0.058297 2 C -0.243017 3 C 0.191559 4 C -0.141905 5 C -0.079282 6 C -0.209053 7 H 0.142547 8 H 0.161784 9 H 0.143517 10 H 0.153603 11 O -0.645449 12 S 1.191532 13 O -0.621895 14 C -0.101494 15 H 0.147419 16 H 0.151137 17 C -0.529623 18 H 0.173326 19 H 0.173591 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084250 2 C -0.081233 3 C 0.191559 4 C -0.141905 5 C 0.064235 6 C -0.055450 11 O -0.645449 12 S 1.191532 13 O -0.621895 14 C 0.197062 17 C -0.182706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3978 Z= 2.4956 Tot= 2.8931 N-N= 3.410623749792D+02 E-N=-6.107049623297D+02 KE=-3.438850915855D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.476 5.274 124.270 19.026 1.582 50.910 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 0.000000329 0.000000114 0.000000072 2 6 0.000000001 -0.000000100 -0.000000040 3 6 -0.000001099 0.000000209 0.000002026 4 6 0.000002570 0.000001462 0.000000458 5 6 -0.000001020 -0.000000560 -0.000000828 6 6 0.000000674 0.000000600 0.000000615 7 1 -0.000000079 -0.000000106 -0.000000033 8 1 -0.000000054 0.000000053 -0.000000115 9 1 0.000000137 -0.000000212 -0.000000168 10 1 -0.000000031 0.000000112 -0.000000064 11 8 -0.000000754 0.000001683 0.000001162 12 16 -0.000002855 0.000000013 0.000002441 13 8 0.000000012 0.000000137 0.000000296 14 6 0.000000733 -0.000004066 -0.000003581 15 1 -0.000000361 0.000000523 0.000001174 16 1 -0.000000135 -0.000000386 0.000000241 17 6 0.000001876 0.000000365 -0.000003631 18 1 0.000000065 -0.000000642 -0.000000185 19 1 -0.000000008 0.000000802 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004066 RMS 0.000001233 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006652 RMS 0.000001682 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03913 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07426 0.08135 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14969 0.16478 Eigenvalues --- 0.19684 0.24027 0.26150 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31185 0.40347 0.41842 0.44152 0.46896 Eigenvalues --- 0.49350 0.60787 0.64172 0.67699 0.70872 Eigenvalues --- 0.89978 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D30 D17 1 -0.70899 0.30529 -0.29619 -0.25694 0.23902 R15 R13 A21 R7 D18 1 -0.17501 0.14839 -0.13240 0.12586 -0.11690 RFO step: Lambda0=6.560544850D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75962 0.00000 0.00000 0.00001 0.00001 2.75963 R7 2.59702 0.00000 0.00000 -0.00001 -0.00001 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58600 0.00000 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74356 0.00000 0.00000 -0.00001 -0.00001 2.74355 R14 3.97402 0.00000 0.00000 0.00010 0.00010 3.97413 R15 4.08152 0.00000 0.00000 0.00000 0.00000 4.08153 R16 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R19 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R20 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11820 -0.00001 0.00000 -0.00003 -0.00003 2.11817 A20 1.98698 0.00000 0.00000 -0.00001 -0.00001 1.98698 A21 2.27714 0.00000 0.00000 0.00001 0.00001 2.27715 A22 1.70428 -0.00001 0.00000 0.00000 0.00000 1.70428 A23 2.13291 0.00000 0.00000 0.00001 0.00001 2.13293 A24 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A25 1.74815 0.00001 0.00000 0.00003 0.00003 1.74819 A26 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97860 A27 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A28 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A29 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12841 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00779 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00154 0.00000 0.00000 -0.00001 -0.00001 -0.00155 D6 3.13268 0.00000 0.00000 -0.00001 -0.00001 3.13267 D7 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13795 D8 -0.00373 0.00000 0.00000 -0.00001 -0.00001 -0.00373 D9 -0.00307 0.00000 0.00000 0.00001 0.00001 -0.00306 D10 -3.02147 0.00000 0.00000 0.00002 0.00002 -3.02145 D11 3.13999 0.00000 0.00000 0.00001 0.00001 3.14000 D12 0.12159 0.00000 0.00000 0.00002 0.00002 0.12161 D13 -0.02040 0.00000 0.00000 -0.00002 -0.00002 -0.02041 D14 -3.03841 0.00000 0.00000 -0.00004 -0.00004 -3.03844 D15 2.99652 0.00000 0.00000 -0.00003 -0.00003 2.99649 D16 -0.02149 0.00000 0.00000 -0.00005 -0.00005 -0.02154 D17 -2.79860 0.00000 0.00000 -0.00002 -0.00002 -2.79862 D18 -0.04715 0.00000 0.00000 -0.00001 -0.00001 -0.04716 D19 0.47121 0.00000 0.00000 -0.00001 -0.00001 0.47120 D20 -3.06052 0.00000 0.00000 0.00000 0.00000 -3.06052 D21 0.03411 0.00000 0.00000 0.00002 0.00002 0.03413 D22 -3.11820 0.00000 0.00000 0.00002 0.00002 -3.11818 D23 3.05281 0.00000 0.00000 0.00003 0.00003 3.05284 D24 -0.09950 0.00000 0.00000 0.00004 0.00004 -0.09946 D25 1.03560 0.00000 0.00000 0.00002 0.00002 1.03562 D26 2.90582 0.00000 0.00000 0.00006 0.00006 2.90588 D27 -0.37598 0.00000 0.00000 0.00007 0.00007 -0.37590 D28 -1.97943 0.00000 0.00000 0.00000 0.00000 -1.97943 D29 -0.10921 0.00000 0.00000 0.00004 0.00004 -0.10917 D30 2.89218 0.00000 0.00000 0.00006 0.00006 2.89224 D31 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.02336 D32 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12943 0.00000 0.00000 -0.00001 -0.00001 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 1.78158 0.00000 0.00000 -0.00003 -0.00003 1.78155 D36 2.34455 0.00000 0.00000 -0.00003 -0.00003 2.34451 D37 -0.69732 0.00000 0.00000 0.00004 0.00004 -0.69728 D38 -2.87511 0.00000 0.00000 0.00002 0.00002 -2.87509 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-3.119341D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4518 -DE/DX = 0.0 ! ! R14 R(11,14) 2.103 -DE/DX = 0.0 ! ! R15 R(11,16) 2.1598 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4259 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.5862 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0791 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.0338 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.5029 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9642 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8865 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.3639 -DE/DX = 0.0 ! ! A20 A(12,11,16) 113.8458 -DE/DX = 0.0 ! ! A21 A(11,12,13) 130.4705 -DE/DX = 0.0 ! ! A22 A(4,14,11) 97.6481 -DE/DX = 0.0 ! ! A23 A(4,14,15) 122.2069 -DE/DX = 0.0 ! ! A24 A(4,14,16) 123.9972 -DE/DX = 0.0 ! ! A25 A(11,14,15) 100.1619 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3657 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.7952 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.3442 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.4722 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8433 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2444 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4465 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0884 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4891 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7909 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2135 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1759 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.1174 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9082 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 6.9666 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1686 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -174.0879 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 171.6879 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -1.2314 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -160.3481 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -2.7015 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 26.9983 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -175.3551 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9545 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.6595 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.913 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -5.701 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 59.3352 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) 166.491 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -21.5419 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -113.4131 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -6.2573 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.7098 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3379 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.1019 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.3029 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.2572 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) 102.0768 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) 134.3327 -DE/DX = 0.0 ! ! D37 D(12,11,14,4) -39.9535 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) -164.7317 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347395 -0.390113 0.000000 2 6 0 -0.259642 -0.621059 0.772555 3 6 0 0.678528 0.445713 1.111883 4 6 0 0.405444 1.779449 0.583551 5 6 0 -0.767677 1.954512 -0.267170 6 6 0 -1.610406 0.929879 -0.535717 7 1 0 -2.051416 -1.185400 -0.245394 8 1 0 -0.046693 -1.612961 1.170063 9 1 0 -0.941790 2.952684 -0.669971 10 1 0 -2.493435 1.060013 -1.157546 11 8 0 2.935454 1.913148 -0.217878 12 16 0 3.233707 0.501287 -0.058172 13 8 0 2.985290 -0.601211 -0.927599 14 6 0 1.297493 2.802793 0.755810 15 1 0 1.226141 3.730457 0.200973 16 1 0 2.054802 2.822937 1.531889 17 6 0 1.846549 0.160364 1.777434 18 1 0 2.413175 0.910443 2.316668 19 1 0 2.078175 -0.846129 2.102353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.457489 1.460585 0.000000 4 C 2.849557 2.498099 1.460329 0.000000 5 C 2.429963 2.823596 2.503951 1.459653 0.000000 6 C 1.448636 2.437529 2.861507 2.457271 1.353581 7 H 1.090112 2.136622 3.457647 3.938736 3.392272 8 H 2.134533 1.089601 2.183453 3.472300 3.913096 9 H 3.433317 3.913802 3.476397 2.182393 1.090372 10 H 2.180868 3.397223 3.948294 3.457240 2.138022 11 O 4.867780 4.196642 3.002556 2.657276 3.703690 12 S 4.667384 3.762081 2.810882 3.169318 4.262231 13 O 4.435895 3.663400 3.252182 3.821874 4.588316 14 C 4.214419 3.761344 2.462871 1.368451 2.455809 15 H 4.862363 4.633568 3.452417 2.150893 2.710802 16 H 4.923954 4.218335 2.778800 2.169929 3.457913 17 C 3.696427 2.460984 1.374284 2.474586 3.772738 18 H 4.604377 3.445828 2.162517 2.791030 4.228962 19 H 4.045042 2.698964 2.146834 3.463878 4.642963 6 7 8 9 10 6 C 0.000000 7 H 2.180179 0.000000 8 H 3.438156 2.491032 0.000000 9 H 2.134669 4.305261 5.003203 0.000000 10 H 1.087817 2.463591 4.306867 2.495503 0.000000 11 O 4.661833 5.871169 4.822139 4.039560 5.575271 12 S 4.886427 5.550900 4.091409 4.880412 5.858409 13 O 4.859859 5.116159 3.823185 5.302688 5.729657 14 C 3.692117 5.303139 4.634363 2.658892 4.590136 15 H 4.053634 5.925139 5.577756 2.462397 4.776200 16 H 4.614370 6.007206 4.921828 3.720831 5.570226 17 C 4.230054 4.593152 2.664197 4.643455 5.315914 18 H 4.932107 5.557814 3.705836 4.934222 6.013930 19 H 4.870241 4.762409 2.443821 5.589003 5.929582 11 12 13 14 15 11 O 0.000000 12 S 1.451831 0.000000 13 O 2.613080 1.425874 0.000000 14 C 2.102963 3.115834 4.155691 0.000000 15 H 2.529782 3.811170 4.809535 1.083280 0.000000 16 H 2.159849 3.050929 4.317369 1.084537 1.811521 17 C 2.870407 2.325916 3.032150 2.885760 3.951670 18 H 2.775269 2.545692 3.624594 2.694812 3.719905 19 H 3.705673 2.796185 3.172294 3.967023 5.028553 16 17 18 19 16 H 0.000000 17 C 2.681969 0.000000 18 H 2.098081 1.083724 0.000000 19 H 3.713222 1.082705 1.801028 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515595 -1.170992 -0.231188 2 6 0 -1.427842 -1.401938 0.541367 3 6 0 -0.489672 -0.335166 0.880695 4 6 0 -0.762756 0.998570 0.352363 5 6 0 -1.935877 1.173633 -0.498358 6 6 0 -2.778606 0.149000 -0.766905 7 1 0 -3.219616 -1.966279 -0.476582 8 1 0 -1.214893 -2.393840 0.938875 9 1 0 -2.109990 2.171805 -0.901159 10 1 0 -3.661635 0.279134 -1.388734 11 8 0 1.767254 1.132269 -0.449066 12 16 0 2.065507 -0.279592 -0.289360 13 8 0 1.817090 -1.382090 -1.158787 14 6 0 0.129293 2.021914 0.524622 15 1 0 0.057941 2.949578 -0.030215 16 1 0 0.886602 2.042058 1.300701 17 6 0 0.678349 -0.620515 1.546246 18 1 0 1.244975 0.129564 2.085480 19 1 0 0.909975 -1.627008 1.871165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575141 0.8107543 0.6888726 1|1| IMPERIAL COLLEGE-CHWS-136|FTS|RPM6|ZDO|C8H8O2S1|YF2715|15-Dec-201 7|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,-1.34739481,-0.39011272,0.|C,-0.259641 81,-0.62105872,0.772555|C,0.67852819,0.44571328,1.111883|C,0.40544419, 1.77944928,0.583551|C,-0.76767681,1.95451228,-0.26717|C,-1.61040581,0. 92987928,-0.535717|H,-2.05141581,-1.18539972,-0.245394|H,-0.04669281,- 1.61296072,1.170063|H,-0.94178981,2.95268428,-0.669971|H,-2.49343481,1 .06001328,-1.157546|O,2.93545419,1.91314828,-0.217878|S,3.23370719,0.5 0128728,-0.058172|O,2.98529019,-0.60121072,-0.927599|C,1.29749319,2.80 279328,0.75581|H,1.22614119,3.73045728,0.200973|H,2.05480219,2.8229372 8,1.531889|C,1.84654919,0.16036428,1.777434|H,2.41317519,0.91044328,2. 316668|H,2.07817519,-0.84612872,2.102353||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-0.0054083|RMSD=9.772e-009|RMSF=1.233e-006|Dipole=-0.1705891 ,0.5499458,0.9818583|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C8H8O2S1)]||@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:10:35 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\exercise 3\New folder\endoTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.34739481,-0.39011272,0. C,0,-0.25964181,-0.62105872,0.772555 C,0,0.67852819,0.44571328,1.111883 C,0,0.40544419,1.77944928,0.583551 C,0,-0.76767681,1.95451228,-0.26717 C,0,-1.61040581,0.92987928,-0.535717 H,0,-2.05141581,-1.18539972,-0.245394 H,0,-0.04669281,-1.61296072,1.170063 H,0,-0.94178981,2.95268428,-0.669971 H,0,-2.49343481,1.06001328,-1.157546 O,0,2.93545419,1.91314828,-0.217878 S,0,3.23370719,0.50128728,-0.058172 O,0,2.98529019,-0.60121072,-0.927599 C,0,1.29749319,2.80279328,0.75581 H,0,1.22614119,3.73045728,0.200973 H,0,2.05480219,2.82293728,1.531889 C,0,1.84654919,0.16036428,1.777434 H,0,2.41317519,0.91044328,2.316668 H,0,2.07817519,-0.84612872,2.102353 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.4518 calculate D2E/DX2 analytically ! ! R14 R(11,14) 2.103 calculate D2E/DX2 analytically ! ! R15 R(11,16) 2.1598 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4259 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0845 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6003 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3608 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0388 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5738 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4496 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.5862 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0791 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.0338 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.5029 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.683 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.9642 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3498 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.222 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.8901 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 121.3639 calculate D2E/DX2 analytically ! ! A20 A(12,11,16) 113.8458 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 130.4705 calculate D2E/DX2 analytically ! ! A22 A(4,14,11) 97.6481 calculate D2E/DX2 analytically ! ! A23 A(4,14,15) 122.2069 calculate D2E/DX2 analytically ! ! A24 A(4,14,16) 123.9972 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 100.1619 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.3657 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 122.7952 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.3442 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 112.4722 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8433 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.2444 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4658 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.4465 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0884 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.4891 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7909 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.2135 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1759 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.1174 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9082 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 6.9666 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1686 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -174.0879 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 171.6879 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,14) -1.2314 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -160.3481 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -2.7015 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 26.9983 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -175.3551 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9545 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -178.6595 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) 174.913 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,9) -5.701 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,11) 59.3352 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,15) 166.491 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,16) -21.5419 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,11) -113.4131 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -6.2573 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 165.7098 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3379 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.1019 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.3029 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.2572 calculate D2E/DX2 analytically ! ! D35 D(14,11,12,13) 102.0768 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) 134.3327 calculate D2E/DX2 analytically ! ! D37 D(12,11,14,4) -39.9535 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,15) -164.7317 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347395 -0.390113 0.000000 2 6 0 -0.259642 -0.621059 0.772555 3 6 0 0.678528 0.445713 1.111883 4 6 0 0.405444 1.779449 0.583551 5 6 0 -0.767677 1.954512 -0.267170 6 6 0 -1.610406 0.929879 -0.535717 7 1 0 -2.051416 -1.185400 -0.245394 8 1 0 -0.046693 -1.612961 1.170063 9 1 0 -0.941790 2.952684 -0.669971 10 1 0 -2.493435 1.060013 -1.157546 11 8 0 2.935454 1.913148 -0.217878 12 16 0 3.233707 0.501287 -0.058172 13 8 0 2.985290 -0.601211 -0.927599 14 6 0 1.297493 2.802793 0.755810 15 1 0 1.226141 3.730457 0.200973 16 1 0 2.054802 2.822937 1.531889 17 6 0 1.846549 0.160364 1.777434 18 1 0 2.413175 0.910443 2.316668 19 1 0 2.078175 -0.846129 2.102353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.457489 1.460585 0.000000 4 C 2.849557 2.498099 1.460329 0.000000 5 C 2.429963 2.823596 2.503951 1.459653 0.000000 6 C 1.448636 2.437529 2.861507 2.457271 1.353581 7 H 1.090112 2.136622 3.457647 3.938736 3.392272 8 H 2.134533 1.089601 2.183453 3.472300 3.913096 9 H 3.433317 3.913802 3.476397 2.182393 1.090372 10 H 2.180868 3.397223 3.948294 3.457240 2.138022 11 O 4.867780 4.196642 3.002556 2.657276 3.703690 12 S 4.667384 3.762081 2.810882 3.169318 4.262231 13 O 4.435895 3.663400 3.252182 3.821874 4.588316 14 C 4.214419 3.761344 2.462871 1.368451 2.455809 15 H 4.862363 4.633568 3.452417 2.150893 2.710802 16 H 4.923954 4.218335 2.778800 2.169929 3.457913 17 C 3.696427 2.460984 1.374284 2.474586 3.772738 18 H 4.604377 3.445828 2.162517 2.791030 4.228962 19 H 4.045042 2.698964 2.146834 3.463878 4.642963 6 7 8 9 10 6 C 0.000000 7 H 2.180179 0.000000 8 H 3.438156 2.491032 0.000000 9 H 2.134669 4.305261 5.003203 0.000000 10 H 1.087817 2.463591 4.306867 2.495503 0.000000 11 O 4.661833 5.871169 4.822139 4.039560 5.575271 12 S 4.886427 5.550900 4.091409 4.880412 5.858409 13 O 4.859859 5.116159 3.823185 5.302688 5.729657 14 C 3.692117 5.303139 4.634363 2.658892 4.590136 15 H 4.053634 5.925139 5.577756 2.462397 4.776200 16 H 4.614370 6.007206 4.921828 3.720831 5.570226 17 C 4.230054 4.593152 2.664197 4.643455 5.315914 18 H 4.932107 5.557814 3.705836 4.934222 6.013930 19 H 4.870241 4.762409 2.443821 5.589003 5.929582 11 12 13 14 15 11 O 0.000000 12 S 1.451831 0.000000 13 O 2.613080 1.425874 0.000000 14 C 2.102963 3.115834 4.155691 0.000000 15 H 2.529782 3.811170 4.809535 1.083280 0.000000 16 H 2.159849 3.050929 4.317369 1.084537 1.811521 17 C 2.870407 2.325916 3.032150 2.885760 3.951670 18 H 2.775269 2.545692 3.624594 2.694812 3.719905 19 H 3.705673 2.796185 3.172294 3.967023 5.028553 16 17 18 19 16 H 0.000000 17 C 2.681969 0.000000 18 H 2.098081 1.083724 0.000000 19 H 3.713222 1.082705 1.801028 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515595 -1.170992 -0.231188 2 6 0 -1.427842 -1.401938 0.541367 3 6 0 -0.489672 -0.335166 0.880695 4 6 0 -0.762756 0.998570 0.352363 5 6 0 -1.935877 1.173633 -0.498358 6 6 0 -2.778606 0.149000 -0.766905 7 1 0 -3.219616 -1.966279 -0.476582 8 1 0 -1.214893 -2.393840 0.938875 9 1 0 -2.109990 2.171805 -0.901159 10 1 0 -3.661635 0.279134 -1.388734 11 8 0 1.767254 1.132269 -0.449066 12 16 0 2.065507 -0.279592 -0.289360 13 8 0 1.817090 -1.382090 -1.158787 14 6 0 0.129293 2.021914 0.524622 15 1 0 0.057941 2.949578 -0.030215 16 1 0 0.886602 2.042058 1.300701 17 6 0 0.678349 -0.620515 1.546246 18 1 0 1.244975 0.129564 2.085480 19 1 0 0.909975 -1.627008 1.871165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575141 0.8107543 0.6888726 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0623749792 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\yf2715\Desktop\computational\exercise 3\New folder\endoTS.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) = -0.540825145822E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058297 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243017 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808441 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141905 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079282 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209053 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857453 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838216 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856483 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846397 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.645449 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808468 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.621895 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101494 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852581 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848863 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529623 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826674 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 S 0.000000 13 O 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.826409 Mulliken charges: 1 1 C -0.058297 2 C -0.243017 3 C 0.191559 4 C -0.141905 5 C -0.079282 6 C -0.209053 7 H 0.142547 8 H 0.161784 9 H 0.143517 10 H 0.153603 11 O -0.645449 12 S 1.191532 13 O -0.621895 14 C -0.101494 15 H 0.147419 16 H 0.151137 17 C -0.529623 18 H 0.173326 19 H 0.173591 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084250 2 C -0.081233 3 C 0.191559 4 C -0.141905 5 C 0.064235 6 C -0.055450 11 O -0.645449 12 S 1.191532 13 O -0.621895 14 C 0.197062 17 C -0.182706 APT charges: 1 1 C 0.092196 2 C -0.377289 3 C 0.421789 4 C -0.389302 5 C 0.002278 6 C -0.388843 7 H 0.172865 8 H 0.181020 9 H 0.161266 10 H 0.194630 11 O -0.518871 12 S 1.084111 13 O -0.584851 14 C 0.035402 15 H 0.187667 16 H 0.133647 17 C -0.820293 18 H 0.186402 19 H 0.226168 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265061 2 C -0.196269 3 C 0.421789 4 C -0.389302 5 C 0.163544 6 C -0.194213 11 O -0.518871 12 S 1.084111 13 O -0.584851 14 C 0.356715 17 C -0.407723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3978 Z= 2.4956 Tot= 2.8931 N-N= 3.410623749792D+02 E-N=-6.107049623636D+02 KE=-3.438850914980D+01 Exact polarizability: 132.266 0.513 127.163 18.903 -2.748 59.995 Approx polarizability: 99.476 5.274 124.270 19.026 1.582 50.910 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 --- -333.6171 -1.2262 -0.4623 -0.0160 0.6778 0.9856 Low frequencies --- 2.0032 63.4791 84.1309 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2426443 16.0782513 44.7137329 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 -- -333.6171 63.4791 84.1309 Red. masses -- 7.0653 7.4400 5.2914 Frc consts -- 0.4633 0.0177 0.0221 IR Inten -- 32.7181 1.6159 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 0.12 -0.06 0.00 -0.22 0.04 0.20 2 6 -0.01 -0.02 -0.02 0.03 0.01 0.15 -0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 0.02 0.10 -0.06 -0.05 -0.01 4 6 -0.03 0.07 0.04 0.06 -0.01 0.02 0.01 -0.06 -0.08 5 6 -0.05 0.01 -0.01 0.16 -0.09 -0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 -0.11 -0.18 -0.06 -0.01 -0.01 7 1 0.00 -0.01 -0.02 0.13 -0.07 0.01 -0.34 0.10 0.38 8 1 0.00 -0.02 -0.02 -0.04 0.05 0.29 -0.30 0.05 0.31 9 1 -0.05 0.00 -0.02 0.21 -0.12 -0.26 0.18 -0.11 -0.32 10 1 0.00 -0.04 -0.04 0.30 -0.18 -0.32 -0.03 -0.01 -0.04 11 8 0.30 -0.10 -0.15 0.08 0.04 0.14 0.11 0.04 0.13 12 16 0.09 -0.01 -0.13 -0.10 -0.02 -0.04 0.08 0.02 0.00 13 8 0.03 -0.05 -0.02 -0.42 0.14 -0.16 0.17 0.14 -0.16 14 6 -0.32 0.17 0.22 0.01 0.02 0.07 -0.01 -0.06 -0.03 15 1 -0.44 0.26 0.40 0.04 0.00 0.04 0.04 -0.06 -0.05 16 1 0.05 0.00 -0.14 -0.04 0.05 0.12 -0.09 -0.04 0.05 17 6 -0.22 0.01 0.26 0.03 0.04 0.10 -0.05 -0.08 -0.05 18 1 0.03 0.04 -0.06 0.07 0.06 0.03 0.01 -0.10 -0.09 19 1 -0.15 0.02 0.25 0.03 0.06 0.15 -0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1480 176.7827 224.0224 Red. masses -- 6.5566 8.9267 4.8684 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6431 1.3601 19.2436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 0.10 -0.03 -0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 0.03 0.02 -0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 -0.03 0.01 -0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 -0.16 -0.01 0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 -0.19 -0.02 0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 0.01 -0.08 0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 8 1 0.25 -0.06 -0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 9 1 -0.25 0.00 0.11 -0.24 0.07 0.18 0.00 0.03 0.16 10 1 -0.32 -0.01 0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 11 8 0.28 -0.01 0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 12 16 0.08 -0.07 0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 13 8 -0.21 0.10 -0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 14 6 -0.04 0.03 -0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 15 1 -0.06 0.00 -0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 16 1 -0.02 0.08 -0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 17 6 0.02 0.08 -0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 18 1 -0.08 0.12 -0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 19 1 0.02 0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7016 295.1964 304.7312 Red. masses -- 3.9086 14.1858 9.0953 Frc consts -- 0.1356 0.7283 0.4976 IR Inten -- 0.1965 60.1639 71.1067 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 -0.01 0.03 -0.02 2 6 -0.15 0.05 0.16 -0.02 0.00 0.04 0.01 0.01 -0.05 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 -0.04 0.02 0.04 4 6 -0.10 0.02 0.11 0.01 0.01 -0.04 -0.06 -0.02 -0.03 5 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 -0.01 0.01 -0.07 6 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 -0.07 0.04 0.02 7 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 0.03 0.01 -0.07 8 1 -0.28 0.10 0.37 -0.02 0.03 0.10 0.06 -0.02 -0.14 9 1 -0.27 0.09 0.36 -0.15 0.01 0.15 0.04 0.00 -0.11 10 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 -0.12 0.04 0.09 11 8 0.08 0.01 -0.03 0.27 0.22 0.48 -0.34 -0.09 0.25 12 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 0.31 -0.01 -0.18 13 8 -0.06 0.01 0.03 0.15 -0.34 0.22 -0.12 -0.06 0.02 14 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 0.04 -0.09 0.04 15 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 0.22 -0.11 -0.02 16 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 -0.18 -0.11 0.26 17 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 -0.08 0.18 0.16 18 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 -0.05 0.33 -0.09 19 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 -0.02 0.27 0.36 10 11 12 A A A Frequencies -- 348.7909 420.3194 434.7372 Red. masses -- 2.7518 2.6373 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2772 2.7069 9.3378 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 0.03 0.03 -0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 0.06 0.01 0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 0.05 0.01 0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 0.02 0.02 0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 0.02 0.02 0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 8 1 0.03 0.01 -0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 9 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 10 1 0.02 0.04 0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 11 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 12 16 0.03 0.01 -0.02 0.02 0.00 0.01 0.01 0.00 -0.01 13 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 14 6 -0.10 0.17 -0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 15 1 -0.29 0.05 -0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 16 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 17 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 18 1 0.12 -0.43 0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 19 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0560 490.1017 558.0287 Red. masses -- 2.8208 4.8933 6.7869 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1154 0.6699 1.6888 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 8 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 9 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 10 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 11 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 12 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 13 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 14 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 15 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 16 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 17 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 18 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 19 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.8925 711.0954 747.8156 Red. masses -- 1.1926 2.2610 1.1285 Frc consts -- 0.3471 0.6736 0.3718 IR Inten -- 23.6118 0.2219 5.8780 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.10 -0.04 -0.13 0.04 -0.01 -0.08 0.06 -0.03 -0.09 8 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 9 1 0.17 -0.08 -0.27 -0.13 0.06 0.22 0.06 -0.03 -0.11 10 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 11 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 12 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 13 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 14 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 15 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 16 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 17 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 18 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 19 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 19 20 21 A A A Frequencies -- 812.5977 821.9259 853.9971 Red. masses -- 1.2638 5.8128 2.9231 Frc consts -- 0.4917 2.3137 1.2561 IR Inten -- 41.5043 3.1832 32.6680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 8 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 9 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 10 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 11 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 12 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 13 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 14 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 15 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 16 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 17 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 18 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 19 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0759 898.2589 948.7428 Red. masses -- 2.8745 1.9760 1.5131 Frc consts -- 1.3538 0.9394 0.8024 IR Inten -- 59.4307 43.9734 4.0259 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 8 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 9 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 10 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 11 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 12 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 13 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 14 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 15 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 16 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 17 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 18 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 19 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 958.9956 962.0452 985.2734 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9136 2.9375 2.9918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 8 1 -0.06 0.16 0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 9 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 10 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 11 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 14 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 15 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 16 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 17 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 18 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 19 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4643 1054.7850 1106.2001 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2604 6.1899 5.2002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 8 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 9 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 10 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 11 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 12 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 13 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 14 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 15 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 16 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 17 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 18 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 19 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2172 1185.7484 1194.5104 Red. masses -- 1.3588 13.4986 1.0618 Frc consts -- 1.0907 11.1821 0.8926 IR Inten -- 6.2872 185.3661 2.8619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 8 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 9 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 10 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 11 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 12 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 13 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 14 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 15 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 16 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 17 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 18 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 19 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7808 1307.3477 1322.7599 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4720 20.4063 25.6516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 7 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 8 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 9 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 10 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 15 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 16 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 17 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 18 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 19 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 37 38 39 A A A Frequencies -- 1359.2635 1382.5842 1446.7346 Red. masses -- 1.8926 1.9372 6.5339 Frc consts -- 2.0602 2.1818 8.0575 IR Inten -- 5.7090 10.9831 22.7769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 8 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 9 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 10 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 15 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 16 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 17 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 18 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 19 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.2131 1650.0993 1661.8328 Red. masses -- 8.4137 9.6650 9.8386 Frc consts -- 12.3004 15.5050 16.0088 IR Inten -- 116.1886 76.1740 9.7625 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 8 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 9 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 10 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 11 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 12 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 15 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 16 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 17 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 18 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 19 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5415 2708.0647 2717.0953 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0521 4.7361 4.7625 IR Inten -- 37.1703 39.7842 50.7792 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 -0.02 0.00 8 1 0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 0.06 -0.02 9 1 -0.10 0.13 -0.10 0.01 -0.05 0.02 0.00 0.01 0.00 10 1 -0.08 0.22 -0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 15 1 -0.01 0.02 -0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 16 1 0.01 0.01 -0.02 -0.56 -0.06 -0.56 -0.01 0.00 -0.01 17 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.02 0.08 0.02 18 1 -0.01 0.01 0.01 0.00 0.01 0.00 -0.44 -0.52 -0.42 19 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 -0.53 0.20 46 47 48 A A A Frequencies -- 2744.2747 2747.3623 2756.1454 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8686 53.1956 80.5852 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 8 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 9 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 10 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 16 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 19 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7761 2765.5192 2775.8991 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7549 4.8365 4.7822 IR Inten -- 212.2843 203.1906 125.3844 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 2 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 6 6 0.02 0.00 0.01 -0.05 0.00 -0.03 0.01 0.00 0.01 7 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 -0.08 -0.09 -0.03 8 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 0.03 -0.15 0.06 9 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 -0.01 0.08 -0.03 10 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 -0.10 0.01 -0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.05 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 15 1 0.04 -0.61 0.36 0.02 -0.24 0.14 -0.01 0.15 -0.09 16 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 0.09 0.00 0.10 17 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.04 18 1 0.03 0.04 0.03 0.10 0.13 0.09 0.29 0.39 0.27 19 1 0.02 -0.08 0.03 0.05 -0.21 0.07 0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 16 and mass 31.97207 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.824062226.002732619.84763 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03328 Z -0.02943 0.03287 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65751 0.81075 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.1 (Joules/Mol) 82.82962 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.05 165.67 254.35 322.32 (Kelvin) 349.19 424.72 438.44 501.83 604.75 625.49 644.65 705.15 802.88 1011.30 1023.11 1075.94 1169.15 1182.57 1228.71 1286.37 1292.39 1365.03 1379.78 1384.17 1417.59 1492.68 1517.60 1591.57 1679.36 1706.03 1718.63 1831.25 1880.98 1903.15 1955.67 1989.23 2081.53 2266.38 2374.12 2391.00 2497.05 3896.30 3909.29 3948.39 3952.84 3965.47 3973.57 3978.96 3993.89 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.273 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.778 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721024D-44 -44.142050 -101.640827 Total V=0 0.373602D+17 16.572410 38.159384 Vib (Bot) 0.933705D-58 -58.029791 -133.618531 Vib (Bot) 1 0.325173D+01 0.512115 1.179188 Vib (Bot) 2 0.244629D+01 0.388508 0.894572 Vib (Bot) 3 0.177669D+01 0.249613 0.574754 Vib (Bot) 4 0.113740D+01 0.055912 0.128741 Vib (Bot) 5 0.881464D+00 -0.054796 -0.126171 Vib (Bot) 6 0.806910D+00 -0.093175 -0.214543 Vib (Bot) 7 0.645969D+00 -0.189788 -0.437004 Vib (Bot) 8 0.622409D+00 -0.205924 -0.474158 Vib (Bot) 9 0.529384D+00 -0.276230 -0.636042 Vib (Bot) 10 0.417650D+00 -0.379187 -0.873111 Vib (Bot) 11 0.399306D+00 -0.398695 -0.918028 Vib (Bot) 12 0.383340D+00 -0.416416 -0.958834 Vib (Bot) 13 0.338279D+00 -0.470725 -1.083883 Vib (Bot) 14 0.279055D+00 -0.554310 -1.276346 Vib (V=0) 0.483804D+03 2.684670 6.181680 Vib (V=0) 1 0.378995D+01 0.578633 1.332352 Vib (V=0) 2 0.299686D+01 0.476667 1.097566 Vib (V=0) 3 0.234571D+01 0.370274 0.852588 Vib (V=0) 4 0.174244D+01 0.241159 0.555289 Vib (V=0) 5 0.151340D+01 0.179954 0.414358 Vib (V=0) 6 0.144926D+01 0.161148 0.371056 Vib (V=0) 7 0.131687D+01 0.119543 0.275257 Vib (V=0) 8 0.129837D+01 0.113398 0.261109 Vib (V=0) 9 0.122818D+01 0.089262 0.205534 Vib (V=0) 10 0.115148D+01 0.061258 0.141052 Vib (V=0) 11 0.113988D+01 0.056859 0.130922 Vib (V=0) 12 0.113004D+01 0.053093 0.122252 Vib (V=0) 13 0.110368D+01 0.042844 0.098653 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902041D+06 5.955226 13.712415 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000330 0.000000111 0.000000074 2 6 -0.000000002 -0.000000102 -0.000000041 3 6 -0.000001096 0.000000214 0.000002026 4 6 0.000002573 0.000001463 0.000000461 5 6 -0.000001024 -0.000000561 -0.000000830 6 6 0.000000675 0.000000604 0.000000615 7 1 -0.000000079 -0.000000106 -0.000000033 8 1 -0.000000054 0.000000052 -0.000000114 9 1 0.000000137 -0.000000212 -0.000000168 10 1 -0.000000032 0.000000112 -0.000000065 11 8 -0.000000755 0.000001682 0.000001159 12 16 -0.000002849 0.000000014 0.000002445 13 8 0.000000009 0.000000136 0.000000294 14 6 0.000000733 -0.000004068 -0.000003582 15 1 -0.000000363 0.000000524 0.000001175 16 1 -0.000000134 -0.000000387 0.000000240 17 6 0.000001875 0.000000364 -0.000003630 18 1 0.000000065 -0.000000642 -0.000000185 19 1 -0.000000008 0.000000802 0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004068 RMS 0.000001233 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006653 RMS 0.000001682 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 --- -0.03913 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07426 0.08135 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14969 0.16478 Eigenvalues --- 0.19684 0.24027 0.26150 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31185 0.40347 0.41842 0.44152 0.46896 Eigenvalues --- 0.49350 0.60787 0.64172 0.67699 0.70872 Eigenvalues --- 0.89978 Eigenvectors required to have negative eigenvalues: R14 D19 D27 D30 D17 1 -0.70899 0.30529 -0.29619 -0.25694 0.23902 R15 R13 A21 R7 D18 1 -0.17501 0.14839 -0.13240 0.12586 -0.11690 Angle between quadratic step and forces= 88.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75962 0.00000 0.00000 0.00001 0.00001 2.75963 R7 2.59702 0.00000 0.00000 -0.00001 -0.00001 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58600 0.00000 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.74356 0.00000 0.00000 -0.00001 -0.00001 2.74355 R14 3.97402 0.00000 0.00000 0.00010 0.00010 3.97413 R15 4.08152 0.00000 0.00000 0.00000 0.00000 4.08153 R16 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R17 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R18 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R19 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R20 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A12 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.11820 -0.00001 0.00000 -0.00003 -0.00003 2.11817 A20 1.98698 0.00000 0.00000 -0.00001 -0.00001 1.98698 A21 2.27714 0.00000 0.00000 0.00001 0.00001 2.27715 A22 1.70428 -0.00001 0.00000 0.00000 0.00000 1.70428 A23 2.13291 0.00000 0.00000 0.00001 0.00001 2.13293 A24 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A25 1.74815 0.00001 0.00000 0.00003 0.00003 1.74819 A26 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97860 A27 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A28 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A29 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12841 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00779 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00154 0.00000 0.00000 -0.00001 -0.00001 -0.00155 D6 3.13268 0.00000 0.00000 -0.00001 -0.00001 3.13267 D7 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13795 D8 -0.00373 0.00000 0.00000 -0.00001 -0.00001 -0.00373 D9 -0.00307 0.00000 0.00000 0.00001 0.00001 -0.00306 D10 -3.02147 0.00000 0.00000 0.00002 0.00002 -3.02145 D11 3.13999 0.00000 0.00000 0.00001 0.00001 3.14000 D12 0.12159 0.00000 0.00000 0.00002 0.00002 0.12161 D13 -0.02040 0.00000 0.00000 -0.00002 -0.00002 -0.02041 D14 -3.03841 0.00000 0.00000 -0.00004 -0.00004 -3.03844 D15 2.99652 0.00000 0.00000 -0.00003 -0.00003 2.99649 D16 -0.02149 0.00000 0.00000 -0.00005 -0.00005 -0.02154 D17 -2.79860 0.00000 0.00000 -0.00002 -0.00002 -2.79862 D18 -0.04715 0.00000 0.00000 -0.00001 -0.00001 -0.04716 D19 0.47121 0.00000 0.00000 -0.00001 -0.00001 0.47120 D20 -3.06052 0.00000 0.00000 0.00000 0.00000 -3.06052 D21 0.03411 0.00000 0.00000 0.00002 0.00002 0.03413 D22 -3.11820 0.00000 0.00000 0.00002 0.00002 -3.11818 D23 3.05281 0.00000 0.00000 0.00003 0.00003 3.05284 D24 -0.09950 0.00000 0.00000 0.00004 0.00004 -0.09946 D25 1.03560 0.00000 0.00000 0.00002 0.00002 1.03562 D26 2.90582 0.00000 0.00000 0.00006 0.00006 2.90588 D27 -0.37598 0.00000 0.00000 0.00007 0.00007 -0.37590 D28 -1.97943 0.00000 0.00000 0.00000 0.00000 -1.97943 D29 -0.10921 0.00000 0.00000 0.00004 0.00004 -0.10917 D30 2.89218 0.00000 0.00000 0.00006 0.00006 2.89224 D31 -0.02335 0.00000 0.00000 0.00000 0.00000 -0.02336 D32 3.12592 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12943 0.00000 0.00000 -0.00001 -0.00001 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 1.78158 0.00000 0.00000 -0.00003 -0.00003 1.78155 D36 2.34455 0.00000 0.00000 -0.00003 -0.00003 2.34451 D37 -0.69732 0.00000 0.00000 0.00004 0.00004 -0.69728 D38 -2.87511 0.00000 0.00000 0.00002 0.00002 -2.87509 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000121 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-3.132955D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,17) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0878 -DE/DX = 0.0 ! ! R13 R(11,12) 1.4518 -DE/DX = 0.0 ! ! R14 R(11,14) 2.103 -DE/DX = 0.0 ! ! R15 R(11,16) 2.1598 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4259 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6003 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4496 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.5862 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0791 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.0338 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.5029 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.683 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.9642 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3498 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.222 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.8865 -DE/DX = 0.0 ! ! A19 A(12,11,14) 121.3639 -DE/DX = 0.0 ! ! A20 A(12,11,16) 113.8458 -DE/DX = 0.0 ! ! A21 A(11,12,13) 130.4705 -DE/DX = 0.0 ! ! A22 A(4,14,11) 97.6481 -DE/DX = 0.0 ! ! A23 A(4,14,15) 122.2069 -DE/DX = 0.0 ! ! A24 A(4,14,16) 123.9972 -DE/DX = 0.0 ! ! A25 A(11,14,15) 100.1619 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.3657 -DE/DX = 0.0 ! ! A27 A(3,17,18) 122.7952 -DE/DX = 0.0 ! ! A28 A(3,17,19) 121.3442 -DE/DX = 0.0 ! ! A29 A(18,17,19) 112.4722 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8433 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2444 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4465 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0884 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4891 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7909 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.2135 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1759 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.1174 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9082 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 6.9666 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1686 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -174.0879 -DE/DX = 0.0 ! ! D15 D(17,3,4,5) 171.6879 -DE/DX = 0.0 ! ! D16 D(17,3,4,14) -1.2314 -DE/DX = 0.0 ! ! D17 D(2,3,17,18) -160.3481 -DE/DX = 0.0 ! ! D18 D(2,3,17,19) -2.7015 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 26.9983 -DE/DX = 0.0 ! ! D20 D(4,3,17,19) -175.3551 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9545 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -178.6595 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) 174.913 -DE/DX = 0.0 ! ! D24 D(14,4,5,9) -5.701 -DE/DX = 0.0 ! ! D25 D(3,4,14,11) 59.3352 -DE/DX = 0.0 ! ! D26 D(3,4,14,15) 166.491 -DE/DX = 0.0 ! ! D27 D(3,4,14,16) -21.5419 -DE/DX = 0.0 ! ! D28 D(5,4,14,11) -113.4131 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -6.2573 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) 165.7098 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3379 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.1019 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.3029 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.2572 -DE/DX = 0.0 ! ! D35 D(14,11,12,13) 102.0768 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) 134.3327 -DE/DX = 0.0 ! ! D37 D(12,11,14,4) -39.9535 -DE/DX = 0.0 ! ! 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BARNUM Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 20:10:38 2017.