Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7676. 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 22-Nov-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\zh3615\Desktop\TS comp EX3extension\xxx\endoproductmin 444.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54142 -0.12713 1.71633 C 0.33443 0.96021 0.71311 C -0.40168 -1.45734 -0.05507 C 0.17171 -1.36121 1.33611 H 1.00247 0.12309 2.66474 H 0.27763 -2.26079 1.92417 H -0.67597 -2.48106 -0.37821 H 0.65598 1.95429 1.07168 O 0.61234 -1.06744 -1.01056 O 2.73387 0.2699 -0.28375 S 1.36922 0.43113 -0.766 C -1.52651 -0.42844 -0.1856 C -1.0708 0.93986 0.16991 C -1.79934 2.0497 0.02117 H -1.45112 3.03551 0.29111 H -2.80428 2.05342 -0.37649 C -2.75923 -0.76199 -0.56743 H -3.57027 -0.05214 -0.65771 H -3.0517 -1.77201 -0.82001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 estimate D2E/DX2 ! ! R2 R(1,4) 1.3432 estimate D2E/DX2 ! ! R3 R(1,5) 1.0838 estimate D2E/DX2 ! ! R4 R(2,8) 1.1046 estimate D2E/DX2 ! ! R5 R(2,11) 1.8811 estimate D2E/DX2 ! ! R6 R(2,13) 1.5067 estimate D2E/DX2 ! ! R7 R(3,4) 1.5078 estimate D2E/DX2 ! ! R8 R(3,7) 1.108 estimate D2E/DX2 ! ! R9 R(3,9) 1.4468 estimate D2E/DX2 ! ! R10 R(3,12) 1.53 estimate D2E/DX2 ! ! R11 R(4,6) 1.0799 estimate D2E/DX2 ! ! R12 R(9,11) 1.6966 estimate D2E/DX2 ! ! R13 R(10,11) 1.4563 estimate D2E/DX2 ! ! R14 R(12,13) 1.4854 estimate D2E/DX2 ! ! R15 R(12,17) 1.3329 estimate D2E/DX2 ! ! R16 R(13,14) 1.3359 estimate D2E/DX2 ! ! R17 R(14,15) 1.0798 estimate D2E/DX2 ! ! R18 R(14,16) 1.0808 estimate D2E/DX2 ! ! R19 R(17,18) 1.0816 estimate D2E/DX2 ! ! R20 R(17,19) 1.0814 estimate D2E/DX2 ! ! A1 A(2,1,4) 116.1363 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.5911 estimate D2E/DX2 ! ! A3 A(4,1,5) 125.2331 estimate D2E/DX2 ! ! A4 A(1,2,8) 113.373 estimate D2E/DX2 ! ! A5 A(1,2,11) 104.3065 estimate D2E/DX2 ! ! A6 A(1,2,13) 111.193 estimate D2E/DX2 ! ! A7 A(8,2,11) 110.3789 estimate D2E/DX2 ! ! A8 A(8,2,13) 113.6201 estimate D2E/DX2 ! ! A9 A(11,2,13) 103.0488 estimate D2E/DX2 ! ! A10 A(4,3,7) 114.9701 estimate D2E/DX2 ! ! A11 A(4,3,9) 109.0039 estimate D2E/DX2 ! ! A12 A(4,3,12) 108.386 estimate D2E/DX2 ! ! A13 A(7,3,9) 103.2908 estimate D2E/DX2 ! ! A14 A(7,3,12) 114.4844 estimate D2E/DX2 ! ! A15 A(9,3,12) 106.1228 estimate D2E/DX2 ! ! A16 A(1,4,3) 115.1144 estimate D2E/DX2 ! ! A17 A(1,4,6) 125.7455 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.1173 estimate D2E/DX2 ! ! A19 A(3,9,11) 117.0978 estimate D2E/DX2 ! ! A20 A(2,11,9) 96.6827 estimate D2E/DX2 ! ! A21 A(2,11,10) 106.6332 estimate D2E/DX2 ! ! A22 A(9,11,10) 111.5913 estimate D2E/DX2 ! ! A23 A(3,12,13) 111.9321 estimate D2E/DX2 ! ! A24 A(3,12,17) 122.4169 estimate D2E/DX2 ! ! A25 A(13,12,17) 125.6494 estimate D2E/DX2 ! ! A26 A(2,13,12) 112.6353 estimate D2E/DX2 ! ! A27 A(2,13,14) 122.5169 estimate D2E/DX2 ! ! A28 A(12,13,14) 124.8438 estimate D2E/DX2 ! ! A29 A(13,14,15) 123.695 estimate D2E/DX2 ! ! A30 A(13,14,16) 123.4302 estimate D2E/DX2 ! ! A31 A(15,14,16) 112.8734 estimate D2E/DX2 ! ! A32 A(12,17,18) 123.5849 estimate D2E/DX2 ! ! A33 A(12,17,19) 123.4184 estimate D2E/DX2 ! ! A34 A(18,17,19) 112.9967 estimate D2E/DX2 ! ! D1 D(4,1,2,8) -179.8485 estimate D2E/DX2 ! ! D2 D(4,1,2,11) -59.7352 estimate D2E/DX2 ! ! D3 D(4,1,2,13) 50.6779 estimate D2E/DX2 ! ! D4 D(5,1,2,8) -2.0143 estimate D2E/DX2 ! ! D5 D(5,1,2,11) 118.099 estimate D2E/DX2 ! ! D6 D(5,1,2,13) -131.4878 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0988 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 178.1431 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -177.7705 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.4714 estimate D2E/DX2 ! ! D11 D(1,2,11,9) 57.7846 estimate D2E/DX2 ! ! D12 D(1,2,11,10) -57.1563 estimate D2E/DX2 ! ! D13 D(8,2,11,9) 179.8903 estimate D2E/DX2 ! ! D14 D(8,2,11,10) 64.9493 estimate D2E/DX2 ! ! D15 D(13,2,11,9) -58.4517 estimate D2E/DX2 ! ! D16 D(13,2,11,10) -173.3926 estimate D2E/DX2 ! ! D17 D(1,2,13,12) -45.1974 estimate D2E/DX2 ! ! D18 D(1,2,13,14) 135.4947 estimate D2E/DX2 ! ! D19 D(8,2,13,12) -174.5401 estimate D2E/DX2 ! ! D20 D(8,2,13,14) 6.152 estimate D2E/DX2 ! ! D21 D(11,2,13,12) 66.0209 estimate D2E/DX2 ! ! D22 D(11,2,13,14) -113.287 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 178.145 estimate D2E/DX2 ! ! D24 D(7,3,4,6) -0.2217 estimate D2E/DX2 ! ! D25 D(9,3,4,1) 62.7665 estimate D2E/DX2 ! ! D26 D(9,3,4,6) -115.6002 estimate D2E/DX2 ! ! D27 D(12,3,4,1) -52.3196 estimate D2E/DX2 ! ! D28 D(12,3,4,6) 129.3137 estimate D2E/DX2 ! ! D29 D(4,3,9,11) -52.9358 estimate D2E/DX2 ! ! D30 D(7,3,9,11) -175.6279 estimate D2E/DX2 ! ! D31 D(12,3,9,11) 63.6036 estimate D2E/DX2 ! ! D32 D(4,3,12,13) 54.2699 estimate D2E/DX2 ! ! D33 D(4,3,12,17) -125.2973 estimate D2E/DX2 ! ! D34 D(7,3,12,13) -175.925 estimate D2E/DX2 ! ! D35 D(7,3,12,17) 4.5079 estimate D2E/DX2 ! ! D36 D(9,3,12,13) -62.6844 estimate D2E/DX2 ! ! D37 D(9,3,12,17) 117.7484 estimate D2E/DX2 ! ! D38 D(3,9,11,2) -3.9759 estimate D2E/DX2 ! ! D39 D(3,9,11,10) 106.8984 estimate D2E/DX2 ! ! D40 D(3,12,13,2) -6.2432 estimate D2E/DX2 ! ! D41 D(3,12,13,14) 173.0457 estimate D2E/DX2 ! ! D42 D(17,12,13,2) 173.3071 estimate D2E/DX2 ! ! D43 D(17,12,13,14) -7.404 estimate D2E/DX2 ! ! D44 D(3,12,17,18) 179.4495 estimate D2E/DX2 ! ! D45 D(3,12,17,19) -0.5983 estimate D2E/DX2 ! ! D46 D(13,12,17,18) -0.0563 estimate D2E/DX2 ! ! D47 D(13,12,17,19) 179.8958 estimate D2E/DX2 ! ! D48 D(2,13,14,15) -1.1247 estimate D2E/DX2 ! ! D49 D(2,13,14,16) 179.3305 estimate D2E/DX2 ! ! D50 D(12,13,14,15) 179.6537 estimate D2E/DX2 ! ! D51 D(12,13,14,16) 0.1088 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541415 -0.127133 1.716325 2 6 0 0.334431 0.960207 0.713109 3 6 0 -0.401675 -1.457344 -0.055071 4 6 0 0.171712 -1.361207 1.336110 5 1 0 1.002468 0.123093 2.664742 6 1 0 0.277625 -2.260789 1.924165 7 1 0 -0.675969 -2.481059 -0.378212 8 1 0 0.655980 1.954294 1.071678 9 8 0 0.612344 -1.067443 -1.010562 10 8 0 2.733869 0.269899 -0.283752 11 16 0 1.369223 0.431132 -0.765995 12 6 0 -1.526514 -0.428441 -0.185602 13 6 0 -1.070802 0.939864 0.169910 14 6 0 -1.799337 2.049699 0.021172 15 1 0 -1.451121 3.035511 0.291108 16 1 0 -2.804280 2.053422 -0.376488 17 6 0 -2.759230 -0.761993 -0.567427 18 1 0 -3.570270 -0.052141 -0.657708 19 1 0 -3.051697 -1.772009 -0.820012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493852 0.000000 3 C 2.407639 2.641308 0.000000 4 C 1.343199 2.409060 1.507780 0.000000 5 H 1.083826 2.226186 3.444820 2.158371 0.000000 6 H 2.159924 3.441613 2.241506 1.079942 2.599374 7 H 3.377880 3.748893 1.107994 2.216198 4.342618 8 H 2.181979 1.104615 3.745327 3.361099 2.451776 9 O 2.885330 2.675751 1.446797 2.405686 3.882967 10 O 2.994127 2.688412 3.587102 3.442253 3.422414 11 S 2.675601 1.881080 2.684741 3.010873 3.464008 12 C 2.825676 2.489807 1.530014 2.463662 3.850247 13 C 2.475707 1.506705 2.498991 2.863353 3.345108 14 C 3.618185 2.493739 3.776059 4.153116 4.307016 15 H 4.000470 2.770048 4.626762 4.801744 4.487362 16 H 4.508698 3.497692 4.266298 4.842439 5.240857 17 C 4.063598 3.765167 2.510794 3.545833 5.037923 18 H 4.748432 4.260361 3.518204 4.437499 5.655026 19 H 4.695644 4.613169 2.776106 3.899742 5.671964 6 7 8 9 10 6 H 0.000000 7 H 2.501759 0.000000 8 H 4.317037 4.852693 0.000000 9 O 3.185708 2.014430 3.669949 0.000000 10 O 4.160819 4.382201 2.998666 2.611054 0.000000 11 S 3.959165 3.579671 2.491140 1.696587 1.456301 12 C 3.326189 2.230194 3.467198 2.379831 4.318353 13 C 3.890995 3.486982 2.196367 2.873287 3.889754 14 C 5.149316 4.685001 2.672311 4.073973 4.879613 15 H 5.805707 5.610828 2.493631 4.773517 5.049081 16 H 5.779581 5.009115 3.752387 4.670671 5.818990 17 C 4.204392 2.707576 4.661388 3.414261 5.596375 18 H 5.133273 3.788765 4.987760 4.318519 6.323426 19 H 4.342096 2.518337 5.586653 3.736030 6.158712 11 12 13 14 15 11 S 0.000000 12 C 3.075876 0.000000 13 C 2.662414 1.485369 0.000000 14 C 3.644059 2.501673 1.335897 0.000000 15 H 3.981783 3.497413 2.133323 1.079789 0.000000 16 H 4.494627 2.797993 2.131551 1.080767 1.800340 17 C 4.301988 1.332905 2.508141 3.028771 4.107221 18 H 4.964259 2.131062 2.813604 2.831045 3.863242 19 H 4.939765 2.129280 3.501163 4.108704 5.187358 16 17 18 19 16 H 0.000000 17 C 2.822242 0.000000 18 H 2.258145 1.081585 0.000000 19 H 3.858996 1.081420 1.803665 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541415 -0.127133 1.716325 2 6 0 0.334431 0.960207 0.713109 3 6 0 -0.401675 -1.457344 -0.055071 4 6 0 0.171712 -1.361207 1.336110 5 1 0 1.002468 0.123093 2.664742 6 1 0 0.277625 -2.260789 1.924165 7 1 0 -0.675969 -2.481059 -0.378212 8 1 0 0.655980 1.954294 1.071678 9 8 0 0.612344 -1.067443 -1.010562 10 8 0 2.733869 0.269899 -0.283752 11 16 0 1.369223 0.431132 -0.765995 12 6 0 -1.526514 -0.428441 -0.185602 13 6 0 -1.070802 0.939864 0.169910 14 6 0 -1.799337 2.049699 0.021172 15 1 0 -1.451121 3.035511 0.291108 16 1 0 -2.804280 2.053422 -0.376488 17 6 0 -2.759230 -0.761993 -0.567427 18 1 0 -3.570270 -0.052141 -0.657708 19 1 0 -3.051697 -1.772009 -0.820012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653909 0.9800113 0.8638530 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 351.2286891633 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=1902581. 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) = -0.340880315990E-01 A.U. after 20 cycles NFock= 19 Conv=0.50D-08 -V/T= 0.9990 ********************************************************************** 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 -- -1.17487 -1.11394 -1.04102 -1.01046 -0.99287 Alpha occ. eigenvalues -- -0.90434 -0.86733 -0.80177 -0.78428 -0.71285 Alpha occ. eigenvalues -- -0.64622 -0.64047 -0.61297 -0.60076 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53120 -0.52523 -0.50995 -0.48438 Alpha occ. eigenvalues -- -0.47774 -0.47411 -0.45596 -0.43657 -0.41082 Alpha occ. eigenvalues -- -0.40028 -0.38628 -0.36633 -0.32433 Alpha virt. eigenvalues -- -0.01177 -0.00283 0.01384 0.03074 0.04619 Alpha virt. eigenvalues -- 0.05559 0.11178 0.11453 0.12667 0.13099 Alpha virt. eigenvalues -- 0.13534 0.14640 0.18444 0.18839 0.19457 Alpha virt. eigenvalues -- 0.19811 0.20265 0.20501 0.20582 0.20902 Alpha virt. eigenvalues -- 0.21126 0.21383 0.21590 0.21767 0.22627 Alpha virt. eigenvalues -- 0.22684 0.23123 0.26579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061921 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422825 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838385 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269404 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845594 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830670 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850701 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818509 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.572695 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.659675 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.812498 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047358 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.909686 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384564 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838196 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834869 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.320869 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840573 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841006 Mulliken charges: 1 1 C -0.061921 2 C -0.422825 3 C 0.161615 4 C -0.269404 5 H 0.154406 6 H 0.169330 7 H 0.149299 8 H 0.181491 9 O -0.572695 10 O -0.659675 11 S 1.187502 12 C -0.047358 13 C 0.090314 14 C -0.384564 15 H 0.161804 16 H 0.165131 17 C -0.320869 18 H 0.159427 19 H 0.158994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092485 2 C -0.241334 3 C 0.310914 4 C -0.100074 9 O -0.572695 10 O -0.659675 11 S 1.187502 12 C -0.047358 13 C 0.090314 14 C -0.057629 17 C -0.002448 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6555 Y= 1.1125 Z= 0.5400 Tot= 3.8590 N-N= 3.512286891633D+02 E-N=-6.304273399426D+02 KE=-3.450294341923D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023126 -0.000005357 0.000002403 2 6 0.000020061 -0.000018898 -0.000023194 3 6 0.000032601 0.000022427 -0.000047413 4 6 0.000002943 0.000013062 0.000009832 5 1 0.000000814 -0.000008123 -0.000007450 6 1 0.000007037 0.000006557 -0.000004007 7 1 -0.000008311 0.000004802 0.000003339 8 1 0.000001018 -0.000000319 0.000007029 9 8 -0.000040619 -0.000095187 0.000030090 10 8 -0.000019585 0.000004337 -0.000013460 11 16 0.000027806 0.000074982 0.000034074 12 6 -0.000018500 -0.000004322 0.000004199 13 6 -0.000011354 0.000017417 -0.000002803 14 6 -0.000002664 -0.000014675 0.000004917 15 1 0.000006164 -0.000001335 -0.000002863 16 1 0.000006227 -0.000002921 0.000000061 17 6 0.000011571 0.000009519 0.000000804 18 1 0.000004481 -0.000001936 0.000003302 19 1 0.000003436 -0.000000032 0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095187 RMS 0.000021977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066906 RMS 0.000010061 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00849 0.01182 0.01267 0.01320 0.01772 Eigenvalues --- 0.01963 0.02038 0.02937 0.02937 0.02976 Eigenvalues --- 0.02976 0.04933 0.05110 0.05408 0.06969 Eigenvalues --- 0.08061 0.08111 0.10607 0.11763 0.12444 Eigenvalues --- 0.14114 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18146 0.20687 0.21556 Eigenvalues --- 0.24997 0.24999 0.28035 0.28957 0.29893 Eigenvalues --- 0.31067 0.32013 0.32813 0.33177 0.34206 Eigenvalues --- 0.35536 0.35803 0.35823 0.35902 0.36001 Eigenvalues --- 0.36020 0.37161 0.51694 0.58134 0.58825 Eigenvalues --- 0.93180 RFO step: Lambda=-6.23817442D-08 EMin= 8.49498965D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014162 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82297 -0.00001 0.00000 -0.00001 -0.00001 2.82296 R2 2.53828 -0.00002 0.00000 -0.00005 -0.00005 2.53823 R3 2.04813 -0.00001 0.00000 -0.00002 -0.00002 2.04811 R4 2.08742 0.00000 0.00000 0.00001 0.00001 2.08743 R5 3.55473 -0.00002 0.00000 -0.00010 -0.00010 3.55463 R6 2.84726 0.00000 0.00000 -0.00003 -0.00003 2.84723 R7 2.84929 0.00000 0.00000 -0.00002 -0.00002 2.84927 R8 2.09380 0.00000 0.00000 -0.00001 -0.00001 2.09379 R9 2.73405 -0.00004 0.00000 -0.00012 -0.00012 2.73393 R10 2.89131 0.00000 0.00000 0.00002 0.00002 2.89133 R11 2.04079 -0.00001 0.00000 -0.00002 -0.00002 2.04077 R12 3.20608 0.00007 0.00000 0.00020 0.00020 3.20629 R13 2.75201 -0.00002 0.00000 -0.00002 -0.00002 2.75199 R14 2.80694 0.00000 0.00000 -0.00001 -0.00001 2.80693 R15 2.51883 -0.00002 0.00000 -0.00004 -0.00004 2.51879 R16 2.52448 -0.00002 0.00000 -0.00004 -0.00004 2.52444 R17 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R18 2.04235 -0.00001 0.00000 -0.00002 -0.00002 2.04234 R19 2.04390 0.00000 0.00000 -0.00001 -0.00001 2.04389 R20 2.04359 0.00000 0.00000 0.00000 0.00000 2.04358 A1 2.02696 0.00000 0.00000 0.00003 0.00003 2.02699 A2 2.06981 0.00000 0.00000 0.00002 0.00002 2.06982 A3 2.18573 -0.00001 0.00000 -0.00005 -0.00005 2.18568 A4 1.97873 0.00000 0.00000 -0.00005 -0.00005 1.97868 A5 1.82049 0.00000 0.00000 0.00012 0.00012 1.82061 A6 1.94068 -0.00001 0.00000 -0.00003 -0.00003 1.94066 A7 1.92648 0.00000 0.00000 0.00002 0.00002 1.92650 A8 1.98305 0.00000 0.00000 0.00001 0.00001 1.98306 A9 1.79854 0.00000 0.00000 -0.00007 -0.00007 1.79847 A10 2.00661 0.00000 0.00000 -0.00002 -0.00002 2.00659 A11 1.90248 0.00000 0.00000 -0.00007 -0.00007 1.90240 A12 1.89169 -0.00001 0.00000 -0.00002 -0.00002 1.89168 A13 1.80276 0.00000 0.00000 0.00005 0.00005 1.80281 A14 1.99813 0.00000 0.00000 -0.00006 -0.00006 1.99807 A15 1.85219 0.00001 0.00000 0.00013 0.00013 1.85233 A16 2.00913 0.00001 0.00000 -0.00001 -0.00001 2.00912 A17 2.19467 -0.00001 0.00000 -0.00002 -0.00002 2.19466 A18 2.07899 0.00000 0.00000 0.00002 0.00002 2.07901 A19 2.04374 -0.00001 0.00000 -0.00005 -0.00005 2.04369 A20 1.68743 -0.00001 0.00000 0.00001 0.00001 1.68744 A21 1.86110 0.00000 0.00000 0.00004 0.00004 1.86114 A22 1.94764 0.00000 0.00000 0.00002 0.00002 1.94766 A23 1.95358 0.00000 0.00000 0.00003 0.00003 1.95362 A24 2.13658 0.00000 0.00000 -0.00001 -0.00001 2.13657 A25 2.19300 0.00000 0.00000 -0.00002 -0.00002 2.19297 A26 1.96586 0.00000 0.00000 -0.00003 -0.00003 1.96583 A27 2.13832 0.00000 0.00000 0.00002 0.00002 2.13834 A28 2.17894 0.00000 0.00000 0.00001 0.00001 2.17895 A29 2.15889 0.00000 0.00000 -0.00003 -0.00003 2.15886 A30 2.15426 0.00000 0.00000 0.00000 0.00000 2.15426 A31 1.97001 0.00001 0.00000 0.00004 0.00004 1.97005 A32 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A33 2.15406 0.00000 0.00000 -0.00002 -0.00002 2.15404 A34 1.97216 0.00000 0.00000 0.00002 0.00002 1.97219 D1 -3.13895 0.00000 0.00000 0.00000 0.00000 -3.13895 D2 -1.04258 0.00000 0.00000 0.00008 0.00008 -1.04249 D3 0.88450 0.00000 0.00000 0.00006 0.00006 0.88455 D4 -0.03516 0.00000 0.00000 -0.00018 -0.00018 -0.03534 D5 2.06122 0.00000 0.00000 -0.00010 -0.00010 2.06111 D6 -2.29490 0.00000 0.00000 -0.00013 -0.00013 -2.29503 D7 -0.00172 0.00000 0.00000 -0.00001 -0.00001 -0.00173 D8 3.10918 0.00000 0.00000 -0.00021 -0.00021 3.10897 D9 -3.10268 0.00000 0.00000 0.00019 0.00019 -3.10249 D10 0.00823 0.00000 0.00000 -0.00001 -0.00001 0.00821 D11 1.00853 -0.00001 0.00000 -0.00033 -0.00033 1.00820 D12 -0.99757 0.00000 0.00000 -0.00036 -0.00036 -0.99793 D13 3.13968 -0.00001 0.00000 -0.00031 -0.00031 3.13937 D14 1.13358 0.00000 0.00000 -0.00034 -0.00034 1.13324 D15 -1.02017 0.00000 0.00000 -0.00032 -0.00032 -1.02049 D16 -3.02627 0.00000 0.00000 -0.00035 -0.00035 -3.02662 D17 -0.78884 0.00000 0.00000 -0.00007 -0.00007 -0.78891 D18 2.36483 0.00000 0.00000 0.00001 0.00001 2.36484 D19 -3.04630 0.00000 0.00000 0.00002 0.00002 -3.04628 D20 0.10737 0.00000 0.00000 0.00010 0.00010 0.10747 D21 1.15228 0.00001 0.00000 0.00002 0.00002 1.15231 D22 -1.97723 0.00000 0.00000 0.00011 0.00011 -1.97712 D23 3.10922 0.00001 0.00000 0.00013 0.00013 3.10935 D24 -0.00387 0.00001 0.00000 0.00032 0.00032 -0.00355 D25 1.09548 0.00001 0.00000 0.00013 0.00013 1.09561 D26 -2.01760 0.00001 0.00000 0.00032 0.00032 -2.01728 D27 -0.91315 0.00000 0.00000 0.00002 0.00002 -0.91313 D28 2.25695 0.00000 0.00000 0.00021 0.00021 2.25716 D29 -0.92390 0.00000 0.00000 -0.00042 -0.00042 -0.92432 D30 -3.06529 -0.00001 0.00000 -0.00039 -0.00039 -3.06568 D31 1.11009 -0.00001 0.00000 -0.00040 -0.00040 1.10969 D32 0.94719 0.00000 0.00000 -0.00005 -0.00005 0.94714 D33 -2.18685 0.00000 0.00000 -0.00002 -0.00002 -2.18687 D34 -3.07047 -0.00001 0.00000 -0.00013 -0.00013 -3.07060 D35 0.07868 0.00000 0.00000 -0.00011 -0.00011 0.07857 D36 -1.09405 0.00000 0.00000 -0.00002 -0.00002 -1.09407 D37 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 D38 -0.06939 0.00001 0.00000 0.00047 0.00047 -0.06893 D39 1.86573 0.00001 0.00000 0.00052 0.00052 1.86625 D40 -0.10897 0.00000 0.00000 0.00008 0.00008 -0.10889 D41 3.02022 0.00000 0.00000 -0.00001 -0.00001 3.02021 D42 3.02478 0.00000 0.00000 0.00006 0.00006 3.02483 D43 -0.12922 0.00000 0.00000 -0.00003 -0.00003 -0.12925 D44 3.13199 0.00000 0.00000 -0.00008 -0.00008 3.13191 D45 -0.01044 0.00000 0.00000 -0.00001 -0.00001 -0.01045 D46 -0.00098 0.00000 0.00000 -0.00005 -0.00005 -0.00104 D47 3.13977 0.00000 0.00000 0.00002 0.00002 3.13979 D48 -0.01963 0.00000 0.00000 0.00009 0.00009 -0.01954 D49 3.12991 0.00000 0.00000 -0.00010 -0.00010 3.12981 D50 3.13555 0.00000 0.00000 0.00018 0.00018 3.13573 D51 0.00190 0.00000 0.00000 -0.00001 -0.00001 0.00189 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000857 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-3.118907D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1046 -DE/DX = 0.0 ! ! R5 R(2,11) 1.8811 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5067 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,7) 1.108 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4468 -DE/DX = 0.0 ! ! R10 R(3,12) 1.53 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0799 -DE/DX = 0.0 ! ! R12 R(9,11) 1.6966 -DE/DX = 0.0001 ! ! R13 R(10,11) 1.4563 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4854 -DE/DX = 0.0 ! ! R15 R(12,17) 1.3329 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3359 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0798 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0808 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0816 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1363 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5911 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2331 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.373 -DE/DX = 0.0 ! ! A5 A(1,2,11) 104.3065 -DE/DX = 0.0 ! ! A6 A(1,2,13) 111.193 -DE/DX = 0.0 ! ! A7 A(8,2,11) 110.3789 -DE/DX = 0.0 ! ! A8 A(8,2,13) 113.6201 -DE/DX = 0.0 ! ! A9 A(11,2,13) 103.0488 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.9701 -DE/DX = 0.0 ! ! A11 A(4,3,9) 109.0039 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.386 -DE/DX = 0.0 ! ! A13 A(7,3,9) 103.2908 -DE/DX = 0.0 ! ! A14 A(7,3,12) 114.4844 -DE/DX = 0.0 ! ! A15 A(9,3,12) 106.1228 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.1144 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.7455 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1173 -DE/DX = 0.0 ! ! A19 A(3,9,11) 117.0978 -DE/DX = 0.0 ! ! A20 A(2,11,9) 96.6827 -DE/DX = 0.0 ! ! A21 A(2,11,10) 106.6332 -DE/DX = 0.0 ! ! A22 A(9,11,10) 111.5913 -DE/DX = 0.0 ! ! A23 A(3,12,13) 111.9321 -DE/DX = 0.0 ! ! A24 A(3,12,17) 122.4169 -DE/DX = 0.0 ! ! A25 A(13,12,17) 125.6494 -DE/DX = 0.0 ! ! A26 A(2,13,12) 112.6353 -DE/DX = 0.0 ! ! A27 A(2,13,14) 122.5169 -DE/DX = 0.0 ! ! A28 A(12,13,14) 124.8438 -DE/DX = 0.0 ! ! A29 A(13,14,15) 123.695 -DE/DX = 0.0 ! ! A30 A(13,14,16) 123.4302 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.8734 -DE/DX = 0.0 ! ! A32 A(12,17,18) 123.5849 -DE/DX = 0.0 ! ! A33 A(12,17,19) 123.4184 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9967 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -179.8485 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -59.7352 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 50.6779 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -2.0143 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) 118.099 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) -131.4878 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0988 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 178.1431 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -177.7705 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.4714 -DE/DX = 0.0 ! ! D11 D(1,2,11,9) 57.7846 -DE/DX = 0.0 ! ! D12 D(1,2,11,10) -57.1563 -DE/DX = 0.0 ! ! D13 D(8,2,11,9) 179.8903 -DE/DX = 0.0 ! ! D14 D(8,2,11,10) 64.9493 -DE/DX = 0.0 ! ! D15 D(13,2,11,9) -58.4517 -DE/DX = 0.0 ! ! D16 D(13,2,11,10) -173.3926 -DE/DX = 0.0 ! ! D17 D(1,2,13,12) -45.1974 -DE/DX = 0.0 ! ! D18 D(1,2,13,14) 135.4947 -DE/DX = 0.0 ! ! D19 D(8,2,13,12) -174.5401 -DE/DX = 0.0 ! ! D20 D(8,2,13,14) 6.152 -DE/DX = 0.0 ! ! D21 D(11,2,13,12) 66.0209 -DE/DX = 0.0 ! ! D22 D(11,2,13,14) -113.287 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 178.145 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -0.2217 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) 62.7665 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) -115.6002 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) -52.3196 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) 129.3137 -DE/DX = 0.0 ! ! D29 D(4,3,9,11) -52.9358 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) -175.6279 -DE/DX = 0.0 ! ! D31 D(12,3,9,11) 63.6036 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) 54.2699 -DE/DX = 0.0 ! ! D33 D(4,3,12,17) -125.2973 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) -175.925 -DE/DX = 0.0 ! ! D35 D(7,3,12,17) 4.5079 -DE/DX = 0.0 ! ! D36 D(9,3,12,13) -62.6844 -DE/DX = 0.0 ! ! D37 D(9,3,12,17) 117.7484 -DE/DX = 0.0 ! ! D38 D(3,9,11,2) -3.9759 -DE/DX = 0.0 ! ! D39 D(3,9,11,10) 106.8984 -DE/DX = 0.0 ! ! D40 D(3,12,13,2) -6.2432 -DE/DX = 0.0 ! ! D41 D(3,12,13,14) 173.0457 -DE/DX = 0.0 ! ! D42 D(17,12,13,2) 173.3071 -DE/DX = 0.0 ! ! D43 D(17,12,13,14) -7.404 -DE/DX = 0.0 ! ! D44 D(3,12,17,18) 179.4495 -DE/DX = 0.0 ! ! D45 D(3,12,17,19) -0.5983 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) -0.0563 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) 179.8958 -DE/DX = 0.0 ! ! D48 D(2,13,14,15) -1.1247 -DE/DX = 0.0 ! ! D49 D(2,13,14,16) 179.3305 -DE/DX = 0.0 ! ! D50 D(12,13,14,15) 179.6537 -DE/DX = 0.0 ! ! D51 D(12,13,14,16) 0.1088 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541415 -0.127133 1.716325 2 6 0 0.334431 0.960207 0.713109 3 6 0 -0.401675 -1.457344 -0.055071 4 6 0 0.171712 -1.361207 1.336110 5 1 0 1.002468 0.123093 2.664742 6 1 0 0.277625 -2.260789 1.924165 7 1 0 -0.675969 -2.481059 -0.378212 8 1 0 0.655980 1.954294 1.071678 9 8 0 0.612344 -1.067443 -1.010562 10 8 0 2.733869 0.269899 -0.283752 11 16 0 1.369223 0.431132 -0.765995 12 6 0 -1.526514 -0.428441 -0.185602 13 6 0 -1.070802 0.939864 0.169910 14 6 0 -1.799337 2.049699 0.021172 15 1 0 -1.451121 3.035511 0.291108 16 1 0 -2.804280 2.053422 -0.376488 17 6 0 -2.759230 -0.761993 -0.567427 18 1 0 -3.570270 -0.052141 -0.657708 19 1 0 -3.051697 -1.772009 -0.820012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493852 0.000000 3 C 2.407639 2.641308 0.000000 4 C 1.343199 2.409060 1.507780 0.000000 5 H 1.083826 2.226186 3.444820 2.158371 0.000000 6 H 2.159924 3.441613 2.241506 1.079942 2.599374 7 H 3.377880 3.748893 1.107994 2.216198 4.342618 8 H 2.181979 1.104615 3.745327 3.361099 2.451776 9 O 2.885330 2.675751 1.446797 2.405686 3.882967 10 O 2.994127 2.688412 3.587102 3.442253 3.422414 11 S 2.675601 1.881080 2.684741 3.010873 3.464008 12 C 2.825676 2.489807 1.530014 2.463662 3.850247 13 C 2.475707 1.506705 2.498991 2.863353 3.345108 14 C 3.618185 2.493739 3.776059 4.153116 4.307016 15 H 4.000470 2.770048 4.626762 4.801744 4.487362 16 H 4.508698 3.497692 4.266298 4.842439 5.240857 17 C 4.063598 3.765167 2.510794 3.545833 5.037923 18 H 4.748432 4.260361 3.518204 4.437499 5.655026 19 H 4.695644 4.613169 2.776106 3.899742 5.671964 6 7 8 9 10 6 H 0.000000 7 H 2.501759 0.000000 8 H 4.317037 4.852693 0.000000 9 O 3.185708 2.014430 3.669949 0.000000 10 O 4.160819 4.382201 2.998666 2.611054 0.000000 11 S 3.959165 3.579671 2.491140 1.696587 1.456301 12 C 3.326189 2.230194 3.467198 2.379831 4.318353 13 C 3.890995 3.486982 2.196367 2.873287 3.889754 14 C 5.149316 4.685001 2.672311 4.073973 4.879613 15 H 5.805707 5.610828 2.493631 4.773517 5.049081 16 H 5.779581 5.009115 3.752387 4.670671 5.818990 17 C 4.204392 2.707576 4.661388 3.414261 5.596375 18 H 5.133273 3.788765 4.987760 4.318519 6.323426 19 H 4.342096 2.518337 5.586653 3.736030 6.158712 11 12 13 14 15 11 S 0.000000 12 C 3.075876 0.000000 13 C 2.662414 1.485369 0.000000 14 C 3.644059 2.501673 1.335897 0.000000 15 H 3.981783 3.497413 2.133323 1.079789 0.000000 16 H 4.494627 2.797993 2.131551 1.080767 1.800340 17 C 4.301988 1.332905 2.508141 3.028771 4.107221 18 H 4.964259 2.131062 2.813604 2.831045 3.863242 19 H 4.939765 2.129280 3.501163 4.108704 5.187358 16 17 18 19 16 H 0.000000 17 C 2.822242 0.000000 18 H 2.258145 1.081585 0.000000 19 H 3.858996 1.081420 1.803665 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541415 -0.127133 1.716325 2 6 0 0.334431 0.960207 0.713109 3 6 0 -0.401675 -1.457344 -0.055071 4 6 0 0.171712 -1.361207 1.336110 5 1 0 1.002468 0.123093 2.664742 6 1 0 0.277625 -2.260789 1.924165 7 1 0 -0.675969 -2.481059 -0.378212 8 1 0 0.655980 1.954294 1.071678 9 8 0 0.612344 -1.067443 -1.010562 10 8 0 2.733869 0.269899 -0.283752 11 16 0 1.369223 0.431132 -0.765995 12 6 0 -1.526514 -0.428441 -0.185602 13 6 0 -1.070802 0.939864 0.169910 14 6 0 -1.799337 2.049699 0.021172 15 1 0 -1.451121 3.035511 0.291108 16 1 0 -2.804280 2.053422 -0.376488 17 6 0 -2.759230 -0.761993 -0.567427 18 1 0 -3.570270 -0.052141 -0.657708 19 1 0 -3.051697 -1.772009 -0.820012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653909 0.9800113 0.8638530 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C8H8O2S1|ZH3615|22-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.541415,-0.127133,1.716325|C,0.334431,0.960207,0 .713109|C,-0.401675,-1.457344,-0.055071|C,0.171712,-1.361207,1.33611|H ,1.002468,0.123093,2.664742|H,0.277625,-2.260789,1.924165|H,-0.675969, -2.481059,-0.378212|H,0.65598,1.954294,1.071678|O,0.612344,-1.067443,- 1.010562|O,2.733869,0.269899,-0.283752|S,1.369223,0.431132,-0.765995|C ,-1.526514,-0.428441,-0.185602|C,-1.070802,0.939864,0.16991|C,-1.79933 7,2.049699,0.021172|H,-1.451121,3.035511,0.291108|H,-2.80428,2.053422, -0.376488|C,-2.75923,-0.761993,-0.567427|H,-3.57027,-0.052141,-0.65770 8|H,-3.051697,-1.772009,-0.820012||Version=EM64W-G09RevD.01|State=1-A| HF=-0.034088|RMSD=4.974e-009|RMSF=2.198e-005|Dipole=-1.4381834,0.43770 95,0.2124661|PG=C01 [X(C8H8O2S1)]||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 09:50:19 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\TS comp EX3extension\xxx\endoproductmin444.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.541415,-0.127133,1.716325 C,0,0.334431,0.960207,0.713109 C,0,-0.401675,-1.457344,-0.055071 C,0,0.171712,-1.361207,1.33611 H,0,1.002468,0.123093,2.664742 H,0,0.277625,-2.260789,1.924165 H,0,-0.675969,-2.481059,-0.378212 H,0,0.65598,1.954294,1.071678 O,0,0.612344,-1.067443,-1.010562 O,0,2.733869,0.269899,-0.283752 S,0,1.369223,0.431132,-0.765995 C,0,-1.526514,-0.428441,-0.185602 C,0,-1.070802,0.939864,0.16991 C,0,-1.799337,2.049699,0.021172 H,0,-1.451121,3.035511,0.291108 H,0,-2.80428,2.053422,-0.376488 C,0,-2.75923,-0.761993,-0.567427 H,0,-3.57027,-0.052141,-0.657708 H,0,-3.051697,-1.772009,-0.820012 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1046 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.8811 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.5067 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5078 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.108 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4468 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.53 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0799 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.6966 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.4563 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4854 calculate D2E/DX2 analytically ! ! R15 R(12,17) 1.3329 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3359 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0798 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0808 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0816 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1363 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.5911 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2331 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 113.373 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 104.3065 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 111.193 calculate D2E/DX2 analytically ! ! A7 A(8,2,11) 110.3789 calculate D2E/DX2 analytically ! ! A8 A(8,2,13) 113.6201 calculate D2E/DX2 analytically ! ! A9 A(11,2,13) 103.0488 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 114.9701 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 109.0039 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 108.386 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 103.2908 calculate D2E/DX2 analytically ! ! A14 A(7,3,12) 114.4844 calculate D2E/DX2 analytically ! ! A15 A(9,3,12) 106.1228 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 115.1144 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 125.7455 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.1173 calculate D2E/DX2 analytically ! ! A19 A(3,9,11) 117.0978 calculate D2E/DX2 analytically ! ! A20 A(2,11,9) 96.6827 calculate D2E/DX2 analytically ! ! A21 A(2,11,10) 106.6332 calculate D2E/DX2 analytically ! ! A22 A(9,11,10) 111.5913 calculate D2E/DX2 analytically ! ! A23 A(3,12,13) 111.9321 calculate D2E/DX2 analytically ! ! A24 A(3,12,17) 122.4169 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 125.6494 calculate D2E/DX2 analytically ! ! A26 A(2,13,12) 112.6353 calculate D2E/DX2 analytically ! ! A27 A(2,13,14) 122.5169 calculate D2E/DX2 analytically ! ! A28 A(12,13,14) 124.8438 calculate D2E/DX2 analytically ! ! A29 A(13,14,15) 123.695 calculate D2E/DX2 analytically ! ! A30 A(13,14,16) 123.4302 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 112.8734 calculate D2E/DX2 analytically ! ! A32 A(12,17,18) 123.5849 calculate D2E/DX2 analytically ! ! A33 A(12,17,19) 123.4184 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.9967 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -179.8485 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) -59.7352 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,13) 50.6779 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -2.0143 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,11) 118.099 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,13) -131.4878 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0988 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 178.1431 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -177.7705 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.4714 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,9) 57.7846 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,10) -57.1563 calculate D2E/DX2 analytically ! ! D13 D(8,2,11,9) 179.8903 calculate D2E/DX2 analytically ! ! D14 D(8,2,11,10) 64.9493 calculate D2E/DX2 analytically ! ! D15 D(13,2,11,9) -58.4517 calculate D2E/DX2 analytically ! ! D16 D(13,2,11,10) -173.3926 calculate D2E/DX2 analytically ! ! D17 D(1,2,13,12) -45.1974 calculate D2E/DX2 analytically ! ! D18 D(1,2,13,14) 135.4947 calculate D2E/DX2 analytically ! ! D19 D(8,2,13,12) -174.5401 calculate D2E/DX2 analytically ! ! D20 D(8,2,13,14) 6.152 calculate D2E/DX2 analytically ! ! D21 D(11,2,13,12) 66.0209 calculate D2E/DX2 analytically ! ! D22 D(11,2,13,14) -113.287 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 178.145 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,6) -0.2217 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,1) 62.7665 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) -115.6002 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,1) -52.3196 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,6) 129.3137 calculate D2E/DX2 analytically ! ! D29 D(4,3,9,11) -52.9358 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,11) -175.6279 calculate D2E/DX2 analytically ! ! D31 D(12,3,9,11) 63.6036 calculate D2E/DX2 analytically ! ! D32 D(4,3,12,13) 54.2699 calculate D2E/DX2 analytically ! ! D33 D(4,3,12,17) -125.2973 calculate D2E/DX2 analytically ! ! D34 D(7,3,12,13) -175.925 calculate D2E/DX2 analytically ! ! D35 D(7,3,12,17) 4.5079 calculate D2E/DX2 analytically ! ! D36 D(9,3,12,13) -62.6844 calculate D2E/DX2 analytically ! ! D37 D(9,3,12,17) 117.7484 calculate D2E/DX2 analytically ! ! D38 D(3,9,11,2) -3.9759 calculate D2E/DX2 analytically ! ! D39 D(3,9,11,10) 106.8984 calculate D2E/DX2 analytically ! ! D40 D(3,12,13,2) -6.2432 calculate D2E/DX2 analytically ! ! D41 D(3,12,13,14) 173.0457 calculate D2E/DX2 analytically ! ! D42 D(17,12,13,2) 173.3071 calculate D2E/DX2 analytically ! ! D43 D(17,12,13,14) -7.404 calculate D2E/DX2 analytically ! ! D44 D(3,12,17,18) 179.4495 calculate D2E/DX2 analytically ! ! D45 D(3,12,17,19) -0.5983 calculate D2E/DX2 analytically ! ! D46 D(13,12,17,18) -0.0563 calculate D2E/DX2 analytically ! ! D47 D(13,12,17,19) 179.8958 calculate D2E/DX2 analytically ! ! D48 D(2,13,14,15) -1.1247 calculate D2E/DX2 analytically ! ! D49 D(2,13,14,16) 179.3305 calculate D2E/DX2 analytically ! ! D50 D(12,13,14,15) 179.6537 calculate D2E/DX2 analytically ! ! D51 D(12,13,14,16) 0.1088 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541415 -0.127133 1.716325 2 6 0 0.334431 0.960207 0.713109 3 6 0 -0.401675 -1.457344 -0.055071 4 6 0 0.171712 -1.361207 1.336110 5 1 0 1.002468 0.123093 2.664742 6 1 0 0.277625 -2.260789 1.924165 7 1 0 -0.675969 -2.481059 -0.378212 8 1 0 0.655980 1.954294 1.071678 9 8 0 0.612344 -1.067443 -1.010562 10 8 0 2.733869 0.269899 -0.283752 11 16 0 1.369223 0.431132 -0.765995 12 6 0 -1.526514 -0.428441 -0.185602 13 6 0 -1.070802 0.939864 0.169910 14 6 0 -1.799337 2.049699 0.021172 15 1 0 -1.451121 3.035511 0.291108 16 1 0 -2.804280 2.053422 -0.376488 17 6 0 -2.759230 -0.761993 -0.567427 18 1 0 -3.570270 -0.052141 -0.657708 19 1 0 -3.051697 -1.772009 -0.820012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493852 0.000000 3 C 2.407639 2.641308 0.000000 4 C 1.343199 2.409060 1.507780 0.000000 5 H 1.083826 2.226186 3.444820 2.158371 0.000000 6 H 2.159924 3.441613 2.241506 1.079942 2.599374 7 H 3.377880 3.748893 1.107994 2.216198 4.342618 8 H 2.181979 1.104615 3.745327 3.361099 2.451776 9 O 2.885330 2.675751 1.446797 2.405686 3.882967 10 O 2.994127 2.688412 3.587102 3.442253 3.422414 11 S 2.675601 1.881080 2.684741 3.010873 3.464008 12 C 2.825676 2.489807 1.530014 2.463662 3.850247 13 C 2.475707 1.506705 2.498991 2.863353 3.345108 14 C 3.618185 2.493739 3.776059 4.153116 4.307016 15 H 4.000470 2.770048 4.626762 4.801744 4.487362 16 H 4.508698 3.497692 4.266298 4.842439 5.240857 17 C 4.063598 3.765167 2.510794 3.545833 5.037923 18 H 4.748432 4.260361 3.518204 4.437499 5.655026 19 H 4.695644 4.613169 2.776106 3.899742 5.671964 6 7 8 9 10 6 H 0.000000 7 H 2.501759 0.000000 8 H 4.317037 4.852693 0.000000 9 O 3.185708 2.014430 3.669949 0.000000 10 O 4.160819 4.382201 2.998666 2.611054 0.000000 11 S 3.959165 3.579671 2.491140 1.696587 1.456301 12 C 3.326189 2.230194 3.467198 2.379831 4.318353 13 C 3.890995 3.486982 2.196367 2.873287 3.889754 14 C 5.149316 4.685001 2.672311 4.073973 4.879613 15 H 5.805707 5.610828 2.493631 4.773517 5.049081 16 H 5.779581 5.009115 3.752387 4.670671 5.818990 17 C 4.204392 2.707576 4.661388 3.414261 5.596375 18 H 5.133273 3.788765 4.987760 4.318519 6.323426 19 H 4.342096 2.518337 5.586653 3.736030 6.158712 11 12 13 14 15 11 S 0.000000 12 C 3.075876 0.000000 13 C 2.662414 1.485369 0.000000 14 C 3.644059 2.501673 1.335897 0.000000 15 H 3.981783 3.497413 2.133323 1.079789 0.000000 16 H 4.494627 2.797993 2.131551 1.080767 1.800340 17 C 4.301988 1.332905 2.508141 3.028771 4.107221 18 H 4.964259 2.131062 2.813604 2.831045 3.863242 19 H 4.939765 2.129280 3.501163 4.108704 5.187358 16 17 18 19 16 H 0.000000 17 C 2.822242 0.000000 18 H 2.258145 1.081585 0.000000 19 H 3.858996 1.081420 1.803665 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541415 -0.127133 1.716325 2 6 0 0.334431 0.960207 0.713109 3 6 0 -0.401675 -1.457344 -0.055071 4 6 0 0.171712 -1.361207 1.336110 5 1 0 1.002468 0.123093 2.664742 6 1 0 0.277625 -2.260789 1.924165 7 1 0 -0.675969 -2.481059 -0.378212 8 1 0 0.655980 1.954294 1.071678 9 8 0 0.612344 -1.067443 -1.010562 10 8 0 2.733869 0.269899 -0.283752 11 16 0 1.369223 0.431132 -0.765995 12 6 0 -1.526514 -0.428441 -0.185602 13 6 0 -1.070802 0.939864 0.169910 14 6 0 -1.799337 2.049699 0.021172 15 1 0 -1.451121 3.035511 0.291108 16 1 0 -2.804280 2.053422 -0.376488 17 6 0 -2.759230 -0.761993 -0.567427 18 1 0 -3.570270 -0.052141 -0.657708 19 1 0 -3.051697 -1.772009 -0.820012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653909 0.9800113 0.8638530 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 351.2286891633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\zh3615\Desktop\TS comp EX3extension\xxx\endoproductmin444.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=1902581. 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) = -0.340880316048E-01 A.U. after 2 cycles NFock= 1 Conv=0.67D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.51D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.99D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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 -- -1.17487 -1.11394 -1.04102 -1.01046 -0.99287 Alpha occ. eigenvalues -- -0.90434 -0.86733 -0.80177 -0.78428 -0.71285 Alpha occ. eigenvalues -- -0.64622 -0.64047 -0.61297 -0.60076 -0.56066 Alpha occ. eigenvalues -- -0.54965 -0.53120 -0.52523 -0.50995 -0.48438 Alpha occ. eigenvalues -- -0.47774 -0.47411 -0.45596 -0.43657 -0.41082 Alpha occ. eigenvalues -- -0.40028 -0.38628 -0.36633 -0.32433 Alpha virt. eigenvalues -- -0.01177 -0.00283 0.01384 0.03074 0.04619 Alpha virt. eigenvalues -- 0.05559 0.11178 0.11453 0.12667 0.13099 Alpha virt. eigenvalues -- 0.13534 0.14640 0.18444 0.18839 0.19457 Alpha virt. eigenvalues -- 0.19811 0.20265 0.20501 0.20582 0.20902 Alpha virt. eigenvalues -- 0.21126 0.21383 0.21590 0.21767 0.22627 Alpha virt. eigenvalues -- 0.22684 0.23123 0.26579 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.061921 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422825 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838385 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.269404 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845594 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.830670 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850701 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.818509 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.572695 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.659675 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 4.812498 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.047358 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.909686 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.384564 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838196 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834869 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.320869 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840573 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 O 0.000000 10 O 0.000000 11 S 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841006 Mulliken charges: 1 1 C -0.061921 2 C -0.422825 3 C 0.161615 4 C -0.269404 5 H 0.154406 6 H 0.169330 7 H 0.149299 8 H 0.181491 9 O -0.572695 10 O -0.659675 11 S 1.187502 12 C -0.047358 13 C 0.090314 14 C -0.384564 15 H 0.161804 16 H 0.165131 17 C -0.320869 18 H 0.159427 19 H 0.158994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092485 2 C -0.241334 3 C 0.310914 4 C -0.100074 9 O -0.572695 10 O -0.659675 11 S 1.187502 12 C -0.047358 13 C 0.090314 14 C -0.057629 17 C -0.002448 APT charges: 1 1 C 0.005337 2 C -0.587276 3 C 0.368014 4 C -0.387841 5 H 0.172483 6 H 0.204272 7 H 0.105472 8 H 0.174002 9 O -0.777416 10 O -0.775099 11 S 1.476004 12 C -0.057646 13 C 0.227726 14 C -0.514792 15 H 0.210544 16 H 0.186278 17 C -0.411290 18 H 0.174694 19 H 0.206545 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177820 2 C -0.413274 3 C 0.473487 4 C -0.183568 9 O -0.777416 10 O -0.775099 11 S 1.476004 12 C -0.057646 13 C 0.227726 14 C -0.117970 17 C -0.030051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6555 Y= 1.1125 Z= 0.5400 Tot= 3.8590 N-N= 3.512286891633D+02 E-N=-6.304273399433D+02 KE=-3.450294341690D+01 Exact polarizability: 118.157 7.054 107.591 5.883 8.018 57.161 Approx polarizability: 88.068 8.799 85.169 7.796 8.347 44.204 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 --- -0.2315 -0.1915 -0.0976 1.2618 1.7067 2.2499 Low frequencies --- 61.5944 114.7806 173.1252 Diagonal vibrational polarizability: 21.1116970 26.0182363 22.2705187 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 -- 61.5944 114.7806 173.1252 Red. masses -- 3.9451 6.6746 5.4281 Frc consts -- 0.0088 0.0518 0.0959 IR Inten -- 0.3082 3.4210 5.5058 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.02 -0.03 -0.16 0.10 -0.13 -0.01 -0.06 2 6 0.02 0.02 -0.03 0.02 -0.11 0.15 0.02 -0.03 -0.13 3 6 -0.01 -0.01 0.09 -0.03 -0.06 0.05 -0.03 -0.01 -0.10 4 6 -0.02 0.06 0.09 -0.09 -0.13 0.07 -0.20 0.00 -0.03 5 1 0.04 0.11 0.00 -0.03 -0.21 0.12 -0.20 0.01 -0.03 6 1 -0.04 0.09 0.14 -0.15 -0.15 0.05 -0.35 0.03 0.03 7 1 -0.03 -0.02 0.16 -0.07 -0.03 0.00 -0.06 0.01 -0.12 8 1 0.06 0.03 -0.10 0.04 -0.14 0.22 0.06 -0.03 -0.14 9 8 0.02 -0.10 0.09 0.06 -0.10 0.13 0.15 -0.12 0.05 10 8 0.00 0.02 -0.10 0.01 0.31 -0.26 0.10 0.25 0.05 11 16 -0.03 -0.05 -0.04 -0.11 0.03 0.02 0.10 -0.08 -0.04 12 6 0.03 0.02 -0.04 0.02 0.00 0.01 -0.01 0.03 -0.10 13 6 -0.01 0.01 0.05 0.07 -0.02 0.03 0.01 0.02 -0.09 14 6 -0.09 -0.01 0.26 0.22 0.05 -0.19 -0.06 0.01 0.18 15 1 -0.11 -0.03 0.34 0.28 0.03 -0.22 -0.06 -0.02 0.28 16 1 -0.13 -0.02 0.36 0.28 0.13 -0.36 -0.11 0.03 0.30 17 6 0.10 0.06 -0.30 0.02 0.08 -0.06 -0.10 0.02 0.21 18 1 0.13 0.08 -0.45 0.06 0.12 -0.08 -0.12 0.03 0.37 19 1 0.13 0.07 -0.38 -0.03 0.10 -0.09 -0.17 0.02 0.30 4 5 6 A A A Frequencies -- 217.1727 288.4844 300.4131 Red. masses -- 6.8183 8.0637 3.0517 Frc consts -- 0.1895 0.3954 0.1623 IR Inten -- 19.7562 10.7302 2.0060 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.11 0.08 -0.02 -0.02 -0.06 0.02 0.03 2 6 0.00 -0.02 -0.06 0.03 -0.04 -0.03 0.03 -0.03 -0.04 3 6 -0.07 -0.04 0.06 -0.14 0.01 0.09 -0.01 0.01 0.03 4 6 0.18 -0.04 -0.05 -0.07 0.00 0.06 -0.08 0.02 0.05 5 1 0.47 -0.04 -0.23 0.22 -0.03 -0.08 -0.15 0.06 0.07 6 1 0.36 -0.05 -0.10 -0.13 0.01 0.10 -0.20 0.04 0.10 7 1 -0.13 -0.03 0.10 -0.01 0.00 0.02 0.04 0.00 0.03 8 1 0.05 -0.02 -0.10 -0.08 -0.01 -0.03 0.05 -0.03 -0.06 9 8 -0.13 -0.05 -0.05 -0.23 0.23 0.03 -0.12 0.09 -0.07 10 8 -0.11 0.29 0.34 0.29 0.11 -0.15 0.01 0.05 0.02 11 16 -0.03 -0.13 -0.05 0.20 -0.03 0.06 0.02 -0.01 -0.03 12 6 -0.04 0.00 0.07 -0.18 -0.08 0.10 -0.04 -0.01 0.02 13 6 -0.01 -0.01 0.04 -0.02 -0.11 0.03 0.00 -0.02 -0.01 14 6 0.06 0.03 -0.05 -0.12 -0.19 -0.07 0.19 0.11 0.08 15 1 0.13 0.03 -0.12 -0.20 -0.11 -0.26 0.41 0.03 0.10 16 1 0.06 0.07 -0.04 -0.15 -0.35 0.01 0.16 0.34 0.16 17 6 -0.03 0.10 -0.08 -0.16 0.06 -0.11 0.04 -0.25 -0.04 18 1 0.04 0.17 -0.15 -0.06 0.15 -0.22 -0.09 -0.42 -0.16 19 1 -0.09 0.13 -0.13 -0.23 0.10 -0.16 0.27 -0.33 0.01 7 8 9 A A A Frequencies -- 349.1215 362.3098 394.3969 Red. masses -- 3.9288 4.6315 2.7057 Frc consts -- 0.2821 0.3582 0.2480 IR Inten -- 8.4526 12.1409 5.3287 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.06 -0.16 0.05 0.00 0.00 -0.07 0.08 0.02 2 6 -0.04 0.00 -0.05 0.11 -0.04 -0.08 -0.08 -0.01 -0.04 3 6 -0.10 0.04 0.00 0.05 -0.07 0.03 0.03 -0.05 0.02 4 6 -0.06 -0.02 -0.02 -0.17 0.02 0.13 0.16 0.03 -0.03 5 1 0.63 -0.12 -0.34 0.04 0.04 -0.01 -0.18 0.16 0.06 6 1 -0.05 -0.02 -0.03 -0.51 0.10 0.30 0.42 0.02 -0.08 7 1 -0.09 0.05 -0.06 0.20 -0.10 0.00 0.09 -0.08 0.08 8 1 -0.14 0.01 0.04 0.05 -0.03 -0.05 -0.18 0.04 -0.08 9 8 0.12 -0.04 0.20 0.00 0.07 0.02 0.02 -0.01 0.01 10 8 0.00 -0.08 0.00 -0.12 -0.04 0.12 0.03 0.00 -0.04 11 16 0.01 0.09 0.03 -0.02 0.14 -0.11 0.00 0.02 0.05 12 6 -0.11 0.02 -0.05 0.02 -0.13 -0.01 -0.06 -0.12 -0.06 13 6 -0.07 0.00 -0.03 0.11 -0.16 -0.03 -0.06 -0.11 -0.10 14 6 0.04 0.08 0.02 0.11 -0.16 0.02 0.12 0.03 0.07 15 1 0.16 0.03 0.05 0.14 -0.17 0.01 0.37 -0.09 0.20 16 1 0.04 0.22 0.03 0.08 -0.15 0.10 0.11 0.33 0.13 17 6 -0.09 -0.12 -0.03 -0.05 0.11 0.00 -0.13 0.07 -0.02 18 1 -0.18 -0.23 -0.05 0.12 0.32 0.04 0.03 0.26 -0.04 19 1 0.03 -0.17 0.01 -0.29 0.19 -0.01 -0.37 0.13 0.05 10 11 12 A A A Frequencies -- 445.7374 470.3896 529.7266 Red. masses -- 3.3144 3.8548 3.1591 Frc consts -- 0.3880 0.5025 0.5223 IR Inten -- 15.1491 4.3139 20.8717 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.01 0.12 0.12 0.05 0.03 -0.01 0.18 2 6 0.04 0.03 0.06 0.03 0.08 0.09 -0.05 -0.09 0.12 3 6 -0.03 -0.02 0.02 0.02 0.04 -0.14 0.00 0.14 0.04 4 6 -0.02 0.04 0.02 -0.09 0.22 -0.07 0.05 0.02 0.05 5 1 0.28 -0.06 -0.05 0.21 0.01 0.03 0.05 -0.03 0.17 6 1 -0.06 0.05 0.04 -0.32 0.22 -0.01 0.16 -0.07 -0.12 7 1 -0.03 -0.04 0.11 0.05 -0.01 0.01 0.05 0.12 0.04 8 1 -0.02 0.03 0.09 -0.01 0.14 -0.06 -0.01 -0.08 0.05 9 8 -0.12 0.03 -0.04 0.05 -0.08 -0.13 0.06 0.05 0.03 10 8 -0.02 0.03 -0.02 0.01 0.02 -0.03 -0.01 -0.02 0.03 11 16 -0.06 -0.02 0.10 -0.04 -0.06 0.08 0.05 -0.03 -0.14 12 6 0.08 0.03 -0.21 -0.05 -0.04 -0.05 -0.07 0.04 -0.13 13 6 0.14 0.01 -0.21 -0.01 -0.11 0.17 -0.03 -0.02 0.05 14 6 0.00 -0.05 0.04 0.08 -0.08 -0.01 -0.01 -0.02 -0.01 15 1 -0.24 -0.09 0.48 0.13 -0.08 -0.06 -0.23 -0.08 0.51 16 1 0.08 -0.09 -0.19 0.13 -0.04 -0.13 0.21 0.04 -0.58 17 6 0.02 -0.03 0.04 -0.07 -0.02 -0.02 -0.10 -0.02 -0.01 18 1 0.06 -0.01 -0.22 -0.18 -0.08 0.47 -0.14 -0.06 0.02 19 1 -0.08 -0.12 0.53 0.02 0.06 -0.48 -0.09 -0.04 0.06 13 14 15 A A A Frequencies -- 560.0078 609.5702 615.4248 Red. masses -- 2.6964 2.2179 1.5969 Frc consts -- 0.4982 0.4856 0.3563 IR Inten -- 8.0555 10.6656 7.1418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.07 0.09 -0.03 0.12 0.02 -0.02 0.04 2 6 0.15 0.02 0.01 -0.03 -0.12 0.01 -0.01 -0.06 -0.01 3 6 -0.11 0.07 -0.03 0.07 0.09 0.00 0.03 0.04 0.03 4 6 0.07 0.03 -0.10 0.00 0.02 0.07 0.03 -0.03 0.06 5 1 -0.27 -0.02 0.17 0.12 0.02 0.08 0.09 0.02 0.00 6 1 0.32 -0.04 -0.26 -0.22 -0.02 0.06 0.06 -0.05 0.01 7 1 -0.19 0.08 0.00 0.00 0.07 0.11 0.07 0.03 0.02 8 1 0.17 0.01 0.02 -0.05 -0.10 0.01 -0.02 -0.06 0.00 9 8 0.00 -0.06 0.08 0.03 -0.10 -0.14 0.00 0.09 0.03 10 8 -0.03 0.00 0.03 0.02 0.00 0.00 -0.02 0.00 -0.01 11 16 -0.01 0.04 -0.01 0.01 0.03 0.01 -0.02 -0.04 0.00 12 6 -0.10 0.06 -0.01 -0.04 0.02 -0.01 0.03 0.02 -0.10 13 6 0.16 -0.02 -0.03 -0.05 0.02 -0.03 0.01 0.02 -0.10 14 6 0.05 -0.11 0.01 -0.05 0.04 -0.01 -0.02 0.01 0.00 15 1 0.00 -0.01 -0.34 0.14 0.09 -0.45 0.11 0.05 -0.29 16 1 -0.10 -0.37 0.36 -0.23 0.00 0.44 -0.17 -0.03 0.39 17 6 -0.08 -0.05 -0.03 -0.04 0.01 -0.01 0.00 0.01 0.01 18 1 -0.18 -0.19 -0.17 0.05 0.07 -0.40 -0.15 -0.08 0.60 19 1 0.08 -0.13 0.07 -0.15 -0.06 0.38 0.11 0.10 -0.48 16 17 18 A A A Frequencies -- 629.6426 699.5390 752.7957 Red. masses -- 2.6890 3.4316 4.6457 Frc consts -- 0.6281 0.9894 1.5512 IR Inten -- 58.3727 41.9252 4.2405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.04 0.02 0.01 0.00 0.00 0.05 2 6 -0.04 0.06 0.08 -0.13 0.15 0.23 -0.06 0.07 0.15 3 6 0.03 0.02 -0.04 -0.08 -0.11 0.03 0.02 0.03 -0.02 4 6 -0.04 0.03 -0.06 -0.06 0.02 -0.02 -0.05 0.03 -0.02 5 1 0.12 -0.09 -0.04 0.30 -0.21 -0.08 0.31 -0.19 -0.05 6 1 -0.02 0.02 -0.07 0.27 0.02 -0.08 -0.09 0.00 -0.06 7 1 0.20 0.04 -0.24 -0.10 -0.14 0.12 0.05 0.05 -0.11 8 1 -0.02 0.06 0.02 -0.25 0.12 0.34 -0.19 0.05 0.26 9 8 0.12 0.20 0.08 -0.09 -0.09 0.00 0.08 -0.03 -0.07 10 8 -0.05 -0.01 -0.02 0.04 -0.01 0.02 -0.01 0.00 0.00 11 16 -0.04 -0.12 -0.02 0.08 0.04 -0.10 0.01 -0.02 -0.03 12 6 0.01 -0.03 0.01 0.09 -0.03 -0.11 -0.11 -0.07 0.35 13 6 0.00 -0.02 0.04 -0.01 -0.02 0.02 0.12 0.04 -0.34 14 6 0.02 -0.02 0.00 0.01 0.00 0.01 -0.02 0.00 0.03 15 1 0.19 0.02 -0.33 0.24 0.02 -0.33 -0.10 -0.07 0.41 16 1 -0.10 -0.02 0.32 -0.12 0.04 0.37 -0.03 0.07 0.06 17 6 0.01 0.00 0.00 0.05 -0.01 0.02 -0.02 0.00 -0.03 18 1 0.17 0.13 -0.46 0.08 0.04 0.14 -0.02 0.00 -0.01 19 1 -0.17 -0.06 0.47 -0.03 0.01 0.05 0.09 0.07 -0.45 19 20 21 A A A Frequencies -- 819.6653 841.0976 860.3223 Red. masses -- 2.2630 3.9899 1.9122 Frc consts -- 0.8958 1.6631 0.8339 IR Inten -- 11.3649 4.8872 7.3313 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.07 -0.15 0.00 -0.19 -0.04 0.02 0.06 2 6 0.06 0.13 0.10 -0.04 0.13 0.01 0.09 -0.03 -0.02 3 6 0.08 -0.08 0.02 0.08 0.13 0.11 0.01 -0.13 -0.01 4 6 0.11 -0.07 0.01 -0.03 -0.16 0.21 -0.08 0.03 0.03 5 1 -0.48 -0.01 0.20 0.31 0.09 -0.41 0.39 -0.10 -0.11 6 1 -0.51 0.09 0.37 0.43 -0.12 0.16 0.51 -0.01 -0.13 7 1 0.14 -0.10 0.04 0.03 0.15 0.08 0.22 -0.17 -0.02 8 1 0.07 0.07 0.22 -0.04 0.11 0.09 0.34 -0.06 -0.12 9 8 0.00 0.00 0.00 0.08 -0.01 -0.15 0.03 0.02 -0.03 10 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 11 16 0.00 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 0.01 0.01 12 6 -0.07 -0.04 -0.06 -0.06 0.07 -0.04 -0.03 -0.08 -0.01 13 6 0.02 0.08 0.00 0.07 -0.04 0.06 0.02 0.10 0.03 14 6 -0.02 0.08 0.00 0.09 -0.08 0.03 -0.01 0.11 0.01 15 1 -0.16 0.15 -0.08 -0.03 -0.03 -0.04 -0.30 0.22 -0.07 16 1 -0.04 -0.05 0.02 0.10 -0.27 -0.03 -0.01 -0.15 -0.05 17 6 -0.12 -0.04 -0.04 -0.09 0.03 -0.02 -0.06 -0.06 -0.03 18 1 -0.13 -0.03 0.01 -0.24 -0.17 -0.07 0.05 0.08 0.02 19 1 -0.21 -0.01 -0.07 0.11 -0.06 0.05 -0.27 0.02 -0.07 22 23 24 A A A Frequencies -- 930.1221 947.8042 965.4016 Red. masses -- 1.7854 1.5818 1.5881 Frc consts -- 0.9101 0.8372 0.8721 IR Inten -- 7.6554 4.3710 1.9677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 0.04 -0.02 0.01 -0.14 0.01 0.06 2 6 -0.07 -0.07 0.00 0.11 0.06 0.02 0.06 0.03 -0.01 3 6 0.00 -0.17 -0.03 0.00 -0.05 0.01 0.03 0.02 -0.01 4 6 0.04 0.03 -0.02 -0.05 -0.01 0.04 0.12 -0.03 -0.05 5 1 0.16 0.06 -0.06 -0.14 -0.09 0.12 0.64 -0.18 -0.26 6 1 -0.10 0.16 0.21 0.30 -0.04 -0.06 -0.49 0.03 0.16 7 1 0.13 -0.16 -0.07 0.08 -0.06 -0.02 -0.02 0.02 0.01 8 1 -0.13 -0.03 -0.03 0.25 0.02 -0.04 0.26 0.00 -0.12 9 8 0.02 0.02 0.00 0.02 0.01 -0.03 -0.03 -0.01 0.03 10 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 16 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 12 6 -0.02 0.05 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 13 6 0.02 0.00 0.00 -0.04 0.00 -0.01 -0.01 0.00 0.01 14 6 0.04 0.01 0.02 -0.12 -0.05 -0.05 -0.04 -0.03 -0.02 15 1 -0.13 0.07 -0.05 0.42 -0.24 0.13 0.17 -0.10 0.06 16 1 0.03 -0.19 0.00 -0.10 0.57 0.03 -0.03 0.22 0.01 17 6 -0.04 0.13 0.01 -0.03 0.06 0.00 -0.01 -0.01 -0.01 18 1 -0.42 -0.40 -0.18 -0.20 -0.18 -0.08 0.00 0.01 0.01 19 1 0.55 -0.12 0.12 0.24 -0.06 0.06 -0.04 0.00 0.01 25 26 27 A A A Frequencies -- 1026.8676 1030.3210 1041.7857 Red. masses -- 3.5315 1.3593 1.3569 Frc consts -- 2.1940 0.8502 0.8676 IR Inten -- 105.8926 34.7199 108.3064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 6 0.02 0.07 -0.04 0.01 0.00 -0.01 -0.01 0.00 0.01 3 6 0.29 0.11 -0.15 0.01 0.00 0.00 -0.02 -0.01 -0.01 4 6 -0.07 0.00 0.02 0.00 0.01 0.00 0.01 -0.01 0.01 5 1 0.09 -0.07 -0.03 0.02 0.00 -0.01 -0.01 0.04 0.01 6 1 0.13 -0.27 -0.45 0.01 0.00 -0.01 0.00 0.01 0.04 7 1 0.52 -0.07 0.03 0.02 0.00 0.00 -0.05 0.03 -0.11 8 1 -0.17 0.07 0.11 -0.06 -0.02 0.10 0.03 0.02 -0.08 9 8 -0.18 -0.08 0.15 0.00 0.00 0.00 0.01 0.00 -0.01 10 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.05 0.01 -0.01 0.00 0.02 -0.01 0.00 0.05 13 6 -0.03 -0.01 0.00 0.02 0.01 -0.05 0.00 0.00 0.01 14 6 0.03 0.03 -0.01 -0.06 -0.02 0.15 0.02 0.00 -0.04 15 1 -0.14 0.06 0.05 0.24 0.08 -0.60 -0.07 -0.03 0.19 16 1 -0.01 -0.10 0.05 0.24 0.09 -0.61 -0.07 -0.03 0.19 17 6 -0.03 0.07 -0.02 0.01 0.01 -0.05 0.04 0.02 -0.15 18 1 -0.20 -0.16 -0.04 -0.06 -0.04 0.20 -0.15 -0.10 0.63 19 1 0.18 -0.06 0.15 -0.05 -0.04 0.20 -0.19 -0.10 0.62 28 29 30 A A A Frequencies -- 1069.4802 1076.7413 1086.2059 Red. masses -- 1.7437 4.2449 1.6097 Frc consts -- 1.1751 2.8996 1.1190 IR Inten -- 36.3373 180.1119 54.2328 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.09 0.03 -0.04 0.02 -0.02 0.03 -0.01 2 6 0.03 -0.08 0.00 -0.06 0.07 0.02 0.06 -0.05 -0.02 3 6 0.03 0.05 0.13 0.00 0.04 0.06 0.01 -0.01 -0.07 4 6 -0.03 0.07 -0.13 -0.01 -0.03 -0.03 0.02 0.03 0.03 5 1 -0.05 -0.33 0.00 -0.09 -0.20 0.11 0.07 0.27 -0.12 6 1 -0.03 0.11 -0.05 -0.17 -0.18 -0.22 0.14 0.15 0.19 7 1 0.24 -0.19 0.70 0.15 -0.01 0.05 0.00 0.06 -0.26 8 1 0.04 -0.21 0.37 0.23 0.21 -0.65 -0.27 -0.21 0.75 9 8 0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.02 10 8 0.01 0.00 0.00 0.34 -0.04 0.11 0.12 -0.01 0.04 11 16 -0.01 0.00 0.00 -0.17 0.02 -0.05 -0.06 -0.01 -0.02 12 6 0.00 -0.02 0.01 0.02 -0.03 0.00 -0.01 0.03 0.00 13 6 -0.01 0.00 0.01 -0.03 -0.03 -0.04 0.01 0.02 0.03 14 6 0.00 0.00 -0.02 0.04 0.01 0.04 -0.02 -0.01 -0.02 15 1 -0.02 -0.01 0.06 -0.10 0.08 -0.11 0.05 -0.05 0.08 16 1 -0.03 0.01 0.05 0.05 -0.19 -0.05 -0.03 0.10 0.04 17 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 18 1 -0.07 -0.05 0.10 -0.06 -0.05 -0.02 0.05 0.05 -0.01 19 1 0.05 -0.03 0.10 0.13 -0.02 0.01 -0.09 0.02 -0.02 31 32 33 A A A Frequencies -- 1115.3633 1146.6270 1192.3486 Red. masses -- 1.7661 1.1694 1.2255 Frc consts -- 1.2945 0.9058 1.0265 IR Inten -- 88.8582 1.9975 3.3251 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.11 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 -0.10 0.12 -0.06 0.02 0.01 -0.01 -0.01 -0.01 3 6 0.07 0.03 -0.04 -0.07 -0.01 -0.03 -0.08 0.03 0.05 4 6 -0.01 0.03 -0.01 0.02 -0.01 0.02 0.02 -0.01 -0.01 5 1 -0.11 0.08 -0.05 0.01 0.63 -0.17 -0.03 -0.12 0.04 6 1 0.20 0.28 0.32 -0.25 -0.29 -0.39 -0.01 0.06 0.09 7 1 0.08 0.05 -0.16 0.25 -0.17 0.24 0.85 -0.11 -0.36 8 1 0.72 -0.24 -0.21 0.27 -0.13 0.13 -0.22 0.10 -0.12 9 8 -0.05 -0.03 0.04 0.01 0.00 -0.01 -0.01 -0.04 -0.01 10 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 16 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 12 6 -0.02 0.03 0.01 0.00 -0.03 0.00 -0.01 0.04 -0.01 13 6 0.04 0.02 -0.02 0.05 0.03 0.02 0.04 0.02 0.02 14 6 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 15 1 0.13 -0.07 -0.02 0.07 -0.04 0.02 0.06 -0.04 0.02 16 1 0.00 0.01 0.00 0.00 0.05 0.01 0.00 0.05 0.01 17 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 18 1 0.04 0.04 0.00 -0.01 -0.01 0.00 0.09 0.08 0.04 19 1 -0.07 0.02 -0.03 0.02 -0.01 0.01 -0.02 0.00 -0.01 34 35 36 A A A Frequencies -- 1198.2945 1230.0968 1262.9744 Red. masses -- 1.9579 2.0928 1.8210 Frc consts -- 1.6564 1.8657 1.7114 IR Inten -- 20.9585 8.1303 42.5886 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.01 0.04 -0.01 -0.04 0.02 -0.07 2 6 -0.05 -0.02 -0.01 -0.04 -0.03 -0.02 0.13 -0.11 0.16 3 6 0.09 -0.09 -0.07 0.14 -0.10 0.21 0.02 0.03 0.04 4 6 -0.02 -0.02 -0.01 -0.04 0.05 -0.07 -0.02 -0.01 -0.05 5 1 0.01 0.03 -0.01 0.00 0.05 -0.02 0.02 0.53 -0.22 6 1 0.08 0.03 0.06 -0.22 -0.27 -0.51 0.00 0.02 -0.01 7 1 -0.04 -0.22 0.57 -0.19 0.23 -0.59 -0.06 0.06 -0.02 8 1 -0.41 0.23 -0.34 -0.01 -0.05 0.06 -0.41 0.28 -0.42 9 8 0.00 0.03 0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 10 8 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 11 16 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 12 6 -0.07 0.17 0.02 -0.02 0.08 -0.02 0.02 -0.06 -0.01 13 6 0.11 0.06 0.04 0.04 0.03 0.03 0.00 -0.01 0.00 14 6 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 -0.02 0.02 -0.01 15 1 0.21 -0.13 0.06 0.12 -0.07 0.04 -0.22 0.12 -0.08 16 1 0.00 0.11 0.00 0.00 0.00 0.00 -0.04 0.29 0.04 17 6 -0.01 -0.07 -0.02 -0.03 -0.02 -0.01 -0.01 0.02 0.00 18 1 0.10 0.11 0.04 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 19 1 -0.30 0.06 -0.05 -0.20 0.05 -0.06 0.07 -0.02 0.01 37 38 39 A A A Frequencies -- 1311.3428 1313.6604 1330.6923 Red. masses -- 2.1590 2.4615 1.2079 Frc consts -- 2.1875 2.5027 1.2602 IR Inten -- 13.7129 7.6081 18.7140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 -0.11 -0.02 0.09 -0.08 0.01 -0.01 0.02 2 6 -0.03 -0.10 0.02 0.10 -0.04 0.09 -0.05 0.02 -0.04 3 6 -0.05 0.00 -0.08 0.01 -0.08 -0.04 0.02 -0.01 0.01 4 6 0.07 0.03 0.16 0.04 0.01 0.09 -0.01 0.00 -0.01 5 1 -0.07 -0.62 0.14 -0.01 -0.14 0.00 0.00 -0.04 0.02 6 1 -0.19 -0.29 -0.34 -0.15 -0.26 -0.32 0.01 0.02 0.02 7 1 -0.10 0.00 0.00 0.12 -0.11 0.05 -0.07 0.03 -0.03 8 1 -0.16 0.00 -0.06 0.12 -0.03 0.02 0.07 -0.05 0.06 9 8 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 10 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 -0.07 0.00 -0.08 0.17 0.01 -0.03 -0.01 -0.01 13 6 0.10 0.06 0.04 -0.15 -0.10 -0.07 0.07 -0.01 0.02 14 6 -0.02 -0.02 -0.01 0.02 0.01 0.01 0.02 -0.05 0.00 15 1 -0.09 0.04 -0.04 -0.01 0.00 0.00 -0.46 0.17 -0.16 16 1 -0.02 0.29 0.04 0.00 -0.25 -0.02 0.01 0.57 0.08 17 6 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.04 -0.01 -0.01 18 1 -0.16 -0.21 -0.09 0.39 0.47 0.18 0.24 0.33 0.12 19 1 -0.16 0.05 -0.03 0.34 -0.12 0.07 0.39 -0.16 0.08 40 41 42 A A A Frequencies -- 1350.1944 1734.1673 1790.7225 Red. masses -- 1.4352 8.5856 9.7851 Frc consts -- 1.5415 15.2126 18.4872 IR Inten -- 48.4916 12.6113 9.0938 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.15 0.55 0.12 0.01 -0.02 0.00 2 6 0.01 0.03 0.00 -0.01 -0.05 -0.01 0.05 -0.02 0.02 3 6 -0.01 -0.02 -0.01 0.02 0.04 0.00 -0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.17 -0.52 -0.21 0.00 0.01 0.00 5 1 0.01 0.04 -0.01 0.11 0.02 0.30 0.00 0.02 0.00 6 1 0.00 -0.01 0.00 0.05 -0.22 0.22 0.00 0.01 -0.01 7 1 0.15 -0.06 0.04 0.07 -0.09 0.19 0.02 -0.03 -0.01 8 1 0.16 -0.06 0.07 0.07 -0.08 0.22 -0.10 0.04 -0.05 9 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.11 0.02 0.01 -0.01 0.00 0.23 0.00 0.07 13 6 -0.07 -0.09 -0.04 0.00 0.02 0.00 -0.37 0.53 -0.08 14 6 0.05 -0.04 0.01 0.00 -0.01 0.00 0.29 -0.43 0.06 15 1 -0.47 0.17 -0.16 0.00 -0.01 0.00 -0.10 -0.25 -0.08 16 1 0.02 0.37 0.06 0.00 0.01 0.00 0.26 0.01 0.10 17 6 0.07 0.00 0.02 -0.01 0.00 0.00 -0.20 -0.04 -0.06 18 1 -0.22 -0.34 -0.12 0.00 0.00 0.00 -0.08 0.08 -0.01 19 1 -0.51 0.21 -0.10 0.00 0.00 0.00 0.01 -0.12 -0.02 43 44 45 A A A Frequencies -- 1804.9278 2706.3427 2720.0042 Red. masses -- 9.9165 1.0677 1.0706 Frc consts -- 19.0339 4.6076 4.6668 IR Inten -- 0.7746 56.4768 41.2407 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 0.00 0.00 0.01 2 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.06 -0.02 3 6 -0.04 0.02 -0.01 -0.02 -0.07 -0.02 0.00 0.00 0.00 4 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.05 -0.03 -0.10 6 1 0.00 0.02 -0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 7 1 0.09 -0.02 0.02 0.26 0.91 0.27 -0.01 -0.05 -0.01 8 1 0.03 -0.05 0.01 0.01 0.04 0.02 0.28 0.85 0.30 9 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.60 0.20 0.19 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.09 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.09 0.16 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 15 1 0.00 0.10 0.01 0.00 0.00 0.00 -0.06 -0.21 -0.05 16 1 -0.09 0.00 -0.03 -0.01 0.00 0.00 -0.18 0.01 -0.07 17 6 -0.48 -0.13 -0.15 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.21 0.19 -0.03 0.05 -0.03 0.01 0.03 -0.02 0.00 19 1 -0.09 -0.26 -0.07 -0.03 -0.08 -0.02 -0.01 -0.02 -0.01 46 47 48 A A A Frequencies -- 2723.7779 2728.9250 2756.3913 Red. masses -- 1.0942 1.0933 1.0730 Frc consts -- 4.7830 4.7972 4.8030 IR Inten -- 86.3294 70.8101 107.5115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.06 2 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.01 -0.01 3 6 0.00 0.01 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 -0.03 0.01 5 1 0.01 0.00 0.01 -0.02 -0.01 -0.04 0.38 0.22 0.79 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.34 -0.22 7 1 -0.02 -0.09 -0.03 -0.01 -0.03 -0.01 0.00 0.00 0.00 8 1 -0.03 -0.09 -0.03 0.08 0.25 0.09 0.03 0.09 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 0.01 -0.06 -0.04 -0.03 0.00 0.00 0.00 15 1 -0.03 -0.11 -0.03 0.16 0.59 0.14 0.00 -0.01 0.00 16 1 -0.13 0.01 -0.05 0.64 -0.05 0.25 0.02 0.00 0.01 17 6 -0.03 0.08 0.01 0.00 0.02 0.00 0.00 0.00 0.00 18 1 0.56 -0.43 0.07 0.11 -0.08 0.01 0.00 0.00 0.00 19 1 -0.22 -0.61 -0.16 -0.05 -0.13 -0.04 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 2773.3260 2781.2535 2789.7482 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8985 4.8099 4.8371 IR Inten -- 153.5591 176.5743 145.1295 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 -0.16 -0.09 -0.34 -0.01 -0.01 -0.02 0.02 0.01 0.05 6 1 -0.08 0.76 -0.49 -0.01 0.06 -0.04 0.01 -0.06 0.04 7 1 0.02 0.05 0.02 0.01 0.03 0.01 -0.01 -0.02 -0.01 8 1 -0.02 -0.06 -0.02 0.00 0.01 0.00 0.01 0.04 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 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 0.02 -0.03 0.00 0.03 -0.05 0.01 15 1 0.01 0.03 0.01 0.11 0.32 0.09 0.21 0.58 0.16 16 1 -0.03 0.00 -0.01 -0.29 0.00 -0.12 -0.56 0.00 -0.22 17 6 0.01 0.00 0.00 -0.05 -0.02 -0.02 0.03 0.01 0.01 18 1 -0.06 0.05 -0.01 0.45 -0.39 0.05 -0.25 0.21 -0.03 19 1 -0.02 -0.07 -0.02 0.17 0.59 0.15 -0.09 -0.31 -0.08 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 16 and mass 31.97207 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 1083.674261841.551512089.17624 X 0.99940 -0.01031 0.03309 Y 0.01006 0.99992 0.00782 Z -0.03317 -0.00748 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07993 0.04703 0.04146 Rotational constants (GHZ): 1.66539 0.98001 0.86385 Zero-point vibrational energy 353085.2 (Joules/Mol) 84.38938 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.62 165.14 249.09 312.46 415.06 (Kelvin) 432.23 502.31 521.28 567.45 641.32 676.78 762.16 805.73 877.03 885.46 905.91 1006.48 1083.10 1179.31 1210.15 1237.81 1338.24 1363.68 1389.00 1477.43 1482.40 1498.90 1538.74 1549.19 1562.81 1604.76 1649.74 1715.52 1724.08 1769.83 1817.14 1886.73 1890.06 1914.57 1942.63 2495.08 2576.45 2596.89 3893.82 3913.47 3918.90 3926.31 3965.83 3990.19 4001.60 4013.82 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144077 Thermal correction to Enthalpy= 0.145021 Thermal correction to Gibbs Free Energy= 0.099699 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109989 Sum of electronic and thermal Enthalpies= 0.110933 Sum of electronic and thermal Free Energies= 0.065611 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.389 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.632 32.020 24.312 Vibration 1 0.597 1.973 4.405 Vibration 2 0.608 1.937 3.186 Vibration 3 0.627 1.876 2.401 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.983 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.736 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138616D-45 -45.858186 -105.592375 Total V=0 0.999041D+16 15.999583 36.840402 Vib (Bot) 0.221526D-59 -59.654575 -137.359736 Vib (Bot) 1 0.335199D+01 0.525303 1.209556 Vib (Bot) 2 0.178253D+01 0.251036 0.578032 Vib (Bot) 3 0.116285D+01 0.065524 0.150875 Vib (Bot) 4 0.911887D+00 -0.040059 -0.092240 Vib (Bot) 5 0.663436D+00 -0.178201 -0.410322 Vib (Bot) 6 0.632904D+00 -0.198662 -0.457437 Vib (Bot) 7 0.528769D+00 -0.276734 -0.637203 Vib (Bot) 8 0.505115D+00 -0.296610 -0.682969 Vib (Bot) 9 0.453767D+00 -0.343167 -0.790172 Vib (Bot) 10 0.386055D+00 -0.413351 -0.951776 Vib (Bot) 11 0.358466D+00 -0.445552 -1.025920 Vib (Bot) 12 0.301985D+00 -0.520014 -1.197377 Vib (Bot) 13 0.277534D+00 -0.556684 -1.281811 Vib (Bot) 14 0.242545D+00 -0.615208 -1.416568 Vib (Bot) 15 0.238772D+00 -0.622016 -1.432245 Vib (V=0) 0.159659D+03 2.203194 5.073041 Vib (V=0) 1 0.388908D+01 0.589847 1.358173 Vib (V=0) 2 0.235132D+01 0.371312 0.854979 Vib (V=0) 3 0.176579D+01 0.246939 0.568598 Vib (V=0) 4 0.153997D+01 0.187512 0.431763 Vib (V=0) 5 0.133075D+01 0.124097 0.285744 Vib (V=0) 6 0.130658D+01 0.116135 0.267411 Vib (V=0) 7 0.122773D+01 0.089104 0.205170 Vib (V=0) 8 0.121073D+01 0.083048 0.191226 Vib (V=0) 9 0.117521D+01 0.070114 0.161444 Vib (V=0) 10 0.113169D+01 0.053729 0.123716 Vib (V=0) 11 0.111522D+01 0.047361 0.109054 Vib (V=0) 12 0.108412D+01 0.035077 0.080768 Vib (V=0) 13 0.107186D+01 0.030139 0.069397 Vib (V=0) 14 0.105572D+01 0.023550 0.054226 Vib (V=0) 15 0.105409D+01 0.022876 0.052675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730929D+06 5.863875 13.502072 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023126 -0.000005357 0.000002403 2 6 0.000020062 -0.000018898 -0.000023194 3 6 0.000032601 0.000022428 -0.000047414 4 6 0.000002943 0.000013062 0.000009833 5 1 0.000000814 -0.000008123 -0.000007450 6 1 0.000007037 0.000006557 -0.000004007 7 1 -0.000008311 0.000004802 0.000003339 8 1 0.000001018 -0.000000318 0.000007029 9 8 -0.000040620 -0.000095189 0.000030089 10 8 -0.000019584 0.000004338 -0.000013460 11 16 0.000027805 0.000074983 0.000034075 12 6 -0.000018499 -0.000004322 0.000004200 13 6 -0.000011355 0.000017417 -0.000002802 14 6 -0.000002664 -0.000014675 0.000004917 15 1 0.000006164 -0.000001335 -0.000002864 16 1 0.000006227 -0.000002920 0.000000061 17 6 0.000011571 0.000009519 0.000000804 18 1 0.000004481 -0.000001936 0.000003302 19 1 0.000003436 -0.000000032 0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095189 RMS 0.000021977 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066907 RMS 0.000010061 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02279 0.02931 Eigenvalues --- 0.03437 0.03845 0.04408 0.04494 0.04933 Eigenvalues --- 0.05571 0.05671 0.08165 0.08477 0.08556 Eigenvalues --- 0.08652 0.09527 0.09726 0.09956 0.10556 Eigenvalues --- 0.10639 0.10683 0.13682 0.14406 0.14871 Eigenvalues --- 0.15879 0.16368 0.19901 0.25076 0.25899 Eigenvalues --- 0.26170 0.26821 0.26903 0.27139 0.27825 Eigenvalues --- 0.28045 0.28219 0.30539 0.32660 0.34452 Eigenvalues --- 0.36092 0.43419 0.48651 0.64696 0.77170 Eigenvalues --- 0.78149 Angle between quadratic step and forces= 63.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029581 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82297 -0.00001 0.00000 0.00001 0.00001 2.82298 R2 2.53828 -0.00002 0.00000 -0.00005 -0.00005 2.53823 R3 2.04813 -0.00001 0.00000 -0.00003 -0.00003 2.04811 R4 2.08742 0.00000 0.00000 0.00004 0.00004 2.08746 R5 3.55473 -0.00002 0.00000 -0.00029 -0.00029 3.55444 R6 2.84726 0.00000 0.00000 0.00002 0.00002 2.84728 R7 2.84929 0.00000 0.00000 0.00007 0.00007 2.84936 R8 2.09380 0.00000 0.00000 0.00002 0.00002 2.09383 R9 2.73405 -0.00004 0.00000 -0.00032 -0.00032 2.73373 R10 2.89131 0.00000 0.00000 0.00004 0.00004 2.89135 R11 2.04079 -0.00001 0.00000 -0.00003 -0.00003 2.04077 R12 3.20608 0.00007 0.00000 0.00063 0.00063 3.20672 R13 2.75201 -0.00002 0.00000 -0.00007 -0.00007 2.75194 R14 2.80694 0.00000 0.00000 -0.00002 -0.00002 2.80692 R15 2.51883 -0.00002 0.00000 -0.00002 -0.00002 2.51880 R16 2.52448 -0.00002 0.00000 -0.00003 -0.00003 2.52445 R17 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R18 2.04235 -0.00001 0.00000 -0.00002 -0.00002 2.04233 R19 2.04390 0.00000 0.00000 -0.00002 -0.00002 2.04388 R20 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 A1 2.02696 0.00000 0.00000 0.00002 0.00002 2.02699 A2 2.06981 0.00000 0.00000 0.00002 0.00002 2.06983 A3 2.18573 -0.00001 0.00000 -0.00005 -0.00005 2.18568 A4 1.97873 0.00000 0.00000 -0.00013 -0.00013 1.97860 A5 1.82049 0.00000 0.00000 0.00030 0.00030 1.82079 A6 1.94068 -0.00001 0.00000 -0.00005 -0.00005 1.94064 A7 1.92648 0.00000 0.00000 0.00006 0.00006 1.92654 A8 1.98305 0.00000 0.00000 0.00000 0.00000 1.98305 A9 1.79854 0.00000 0.00000 -0.00015 -0.00016 1.79838 A10 2.00661 0.00000 0.00000 -0.00006 -0.00006 2.00654 A11 1.90248 0.00000 0.00000 -0.00013 -0.00013 1.90235 A12 1.89169 -0.00001 0.00000 -0.00005 -0.00005 1.89165 A13 1.80276 0.00000 0.00000 0.00011 0.00011 1.80287 A14 1.99813 0.00000 0.00000 -0.00019 -0.00019 1.99794 A15 1.85219 0.00001 0.00000 0.00037 0.00037 1.85256 A16 2.00913 0.00001 0.00000 -0.00004 -0.00004 2.00909 A17 2.19467 -0.00001 0.00000 0.00000 0.00000 2.19467 A18 2.07899 0.00000 0.00000 0.00003 0.00003 2.07902 A19 2.04374 -0.00001 0.00000 -0.00021 -0.00021 2.04353 A20 1.68743 -0.00001 0.00000 0.00006 0.00006 1.68749 A21 1.86110 0.00000 0.00000 0.00021 0.00021 1.86131 A22 1.94764 0.00000 0.00000 -0.00027 -0.00027 1.94737 A23 1.95358 0.00000 0.00000 0.00006 0.00006 1.95365 A24 2.13658 0.00000 0.00000 -0.00003 -0.00003 2.13655 A25 2.19300 0.00000 0.00000 -0.00004 -0.00004 2.19296 A26 1.96586 0.00000 0.00000 -0.00007 -0.00007 1.96579 A27 2.13832 0.00000 0.00000 0.00003 0.00003 2.13835 A28 2.17894 0.00000 0.00000 0.00004 0.00004 2.17898 A29 2.15889 0.00000 0.00000 -0.00005 -0.00005 2.15884 A30 2.15426 0.00000 0.00000 -0.00001 -0.00001 2.15426 A31 1.97001 0.00001 0.00000 0.00005 0.00005 1.97007 A32 2.15696 0.00000 0.00000 0.00000 0.00000 2.15696 A33 2.15406 0.00000 0.00000 -0.00003 -0.00003 2.15403 A34 1.97216 0.00000 0.00000 0.00003 0.00003 1.97219 D1 -3.13895 0.00000 0.00000 -0.00006 -0.00006 -3.13901 D2 -1.04258 0.00000 0.00000 0.00014 0.00014 -1.04244 D3 0.88450 0.00000 0.00000 0.00009 0.00009 0.88459 D4 -0.03516 0.00000 0.00000 -0.00016 -0.00016 -0.03532 D5 2.06122 0.00000 0.00000 0.00004 0.00004 2.06125 D6 -2.29490 0.00000 0.00000 -0.00001 -0.00001 -2.29490 D7 -0.00172 0.00000 0.00000 0.00005 0.00005 -0.00167 D8 3.10918 0.00000 0.00000 -0.00017 -0.00017 3.10901 D9 -3.10268 0.00000 0.00000 0.00016 0.00016 -3.10252 D10 0.00823 0.00000 0.00000 -0.00006 -0.00006 0.00817 D11 1.00853 -0.00001 0.00000 -0.00074 -0.00074 1.00780 D12 -0.99757 0.00000 0.00000 -0.00052 -0.00052 -0.99809 D13 3.13968 -0.00001 0.00000 -0.00068 -0.00068 3.13900 D14 1.13358 0.00000 0.00000 -0.00047 -0.00047 1.13311 D15 -1.02017 0.00000 0.00000 -0.00074 -0.00074 -1.02091 D16 -3.02627 0.00000 0.00000 -0.00053 -0.00053 -3.02680 D17 -0.78884 0.00000 0.00000 -0.00020 -0.00020 -0.78904 D18 2.36483 0.00000 0.00000 -0.00015 -0.00015 2.36468 D19 -3.04630 0.00000 0.00000 0.00003 0.00003 -3.04627 D20 0.10737 0.00000 0.00000 0.00008 0.00008 0.10745 D21 1.15228 0.00001 0.00000 0.00005 0.00005 1.15234 D22 -1.97723 0.00000 0.00000 0.00010 0.00010 -1.97713 D23 3.10922 0.00001 0.00000 0.00032 0.00032 3.10953 D24 -0.00387 0.00001 0.00000 0.00052 0.00052 -0.00335 D25 1.09548 0.00001 0.00000 0.00031 0.00031 1.09579 D26 -2.01760 0.00001 0.00000 0.00051 0.00051 -2.01709 D27 -0.91315 0.00000 0.00000 -0.00004 -0.00004 -0.91319 D28 2.25695 0.00000 0.00000 0.00017 0.00017 2.25712 D29 -0.92390 0.00000 0.00000 -0.00101 -0.00101 -0.92492 D30 -3.06529 -0.00001 0.00000 -0.00093 -0.00093 -3.06622 D31 1.11009 -0.00001 0.00000 -0.00094 -0.00094 1.10916 D32 0.94719 0.00000 0.00000 -0.00007 -0.00007 0.94712 D33 -2.18685 0.00000 0.00000 -0.00005 -0.00005 -2.18690 D34 -3.07047 -0.00001 0.00000 -0.00035 -0.00035 -3.07082 D35 0.07868 0.00000 0.00000 -0.00033 -0.00033 0.07835 D36 -1.09405 0.00000 0.00000 -0.00009 -0.00009 -1.09414 D37 2.05510 0.00000 0.00000 -0.00007 -0.00007 2.05503 D38 -0.06939 0.00001 0.00000 0.00112 0.00112 -0.06828 D39 1.86573 0.00001 0.00000 0.00130 0.00130 1.86703 D40 -0.10897 0.00000 0.00000 0.00018 0.00018 -0.10879 D41 3.02022 0.00000 0.00000 0.00013 0.00013 3.02035 D42 3.02478 0.00000 0.00000 0.00015 0.00015 3.02493 D43 -0.12922 0.00000 0.00000 0.00011 0.00011 -0.12912 D44 3.13199 0.00000 0.00000 -0.00011 -0.00011 3.13187 D45 -0.01044 0.00000 0.00000 -0.00006 -0.00006 -0.01050 D46 -0.00098 0.00000 0.00000 -0.00009 -0.00009 -0.00107 D47 3.13977 0.00000 0.00000 -0.00004 -0.00004 3.13974 D48 -0.01963 0.00000 0.00000 0.00010 0.00010 -0.01953 D49 3.12991 0.00000 0.00000 -0.00002 -0.00002 3.12989 D50 3.13555 0.00000 0.00000 0.00015 0.00015 3.13570 D51 0.00190 0.00000 0.00000 0.00004 0.00004 0.00194 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001620 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-7.355882D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,8) 1.1046 -DE/DX = 0.0 ! ! R5 R(2,11) 1.8811 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5067 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5078 -DE/DX = 0.0 ! ! R8 R(3,7) 1.108 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4468 -DE/DX = 0.0 ! ! R10 R(3,12) 1.53 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0799 -DE/DX = 0.0 ! ! R12 R(9,11) 1.6966 -DE/DX = 0.0001 ! ! R13 R(10,11) 1.4563 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4854 -DE/DX = 0.0 ! ! R15 R(12,17) 1.3329 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3359 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0798 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0808 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0816 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1363 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5911 -DE/DX = 0.0 ! ! A3 A(4,1,5) 125.2331 -DE/DX = 0.0 ! ! A4 A(1,2,8) 113.373 -DE/DX = 0.0 ! ! A5 A(1,2,11) 104.3065 -DE/DX = 0.0 ! ! A6 A(1,2,13) 111.193 -DE/DX = 0.0 ! ! A7 A(8,2,11) 110.3789 -DE/DX = 0.0 ! ! A8 A(8,2,13) 113.6201 -DE/DX = 0.0 ! ! A9 A(11,2,13) 103.0488 -DE/DX = 0.0 ! ! A10 A(4,3,7) 114.9701 -DE/DX = 0.0 ! ! A11 A(4,3,9) 109.0039 -DE/DX = 0.0 ! ! A12 A(4,3,12) 108.386 -DE/DX = 0.0 ! ! A13 A(7,3,9) 103.2908 -DE/DX = 0.0 ! ! A14 A(7,3,12) 114.4844 -DE/DX = 0.0 ! ! A15 A(9,3,12) 106.1228 -DE/DX = 0.0 ! ! A16 A(1,4,3) 115.1144 -DE/DX = 0.0 ! ! A17 A(1,4,6) 125.7455 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.1173 -DE/DX = 0.0 ! ! A19 A(3,9,11) 117.0978 -DE/DX = 0.0 ! ! A20 A(2,11,9) 96.6827 -DE/DX = 0.0 ! ! A21 A(2,11,10) 106.6332 -DE/DX = 0.0 ! ! A22 A(9,11,10) 111.5913 -DE/DX = 0.0 ! ! A23 A(3,12,13) 111.9321 -DE/DX = 0.0 ! ! A24 A(3,12,17) 122.4169 -DE/DX = 0.0 ! ! A25 A(13,12,17) 125.6494 -DE/DX = 0.0 ! ! A26 A(2,13,12) 112.6353 -DE/DX = 0.0 ! ! A27 A(2,13,14) 122.5169 -DE/DX = 0.0 ! ! A28 A(12,13,14) 124.8438 -DE/DX = 0.0 ! ! A29 A(13,14,15) 123.695 -DE/DX = 0.0 ! ! A30 A(13,14,16) 123.4302 -DE/DX = 0.0 ! ! A31 A(15,14,16) 112.8734 -DE/DX = 0.0 ! ! A32 A(12,17,18) 123.5849 -DE/DX = 0.0 ! ! A33 A(12,17,19) 123.4184 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.9967 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -179.8485 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -59.7352 -DE/DX = 0.0 ! ! D3 D(4,1,2,13) 50.6779 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -2.0143 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) 118.099 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) -131.4878 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0988 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 178.1431 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -177.7705 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.4714 -DE/DX = 0.0 ! ! D11 D(1,2,11,9) 57.7846 -DE/DX = 0.0 ! ! D12 D(1,2,11,10) -57.1563 -DE/DX = 0.0 ! ! D13 D(8,2,11,9) 179.8903 -DE/DX = 0.0 ! ! D14 D(8,2,11,10) 64.9493 -DE/DX = 0.0 ! ! D15 D(13,2,11,9) -58.4517 -DE/DX = 0.0 ! ! D16 D(13,2,11,10) -173.3926 -DE/DX = 0.0 ! ! D17 D(1,2,13,12) -45.1974 -DE/DX = 0.0 ! ! D18 D(1,2,13,14) 135.4947 -DE/DX = 0.0 ! ! D19 D(8,2,13,12) -174.5401 -DE/DX = 0.0 ! ! D20 D(8,2,13,14) 6.152 -DE/DX = 0.0 ! ! D21 D(11,2,13,12) 66.0209 -DE/DX = 0.0 ! ! D22 D(11,2,13,14) -113.287 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 178.145 -DE/DX = 0.0 ! ! D24 D(7,3,4,6) -0.2217 -DE/DX = 0.0 ! ! D25 D(9,3,4,1) 62.7665 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) -115.6002 -DE/DX = 0.0 ! ! D27 D(12,3,4,1) -52.3196 -DE/DX = 0.0 ! ! D28 D(12,3,4,6) 129.3137 -DE/DX = 0.0 ! ! D29 D(4,3,9,11) -52.9358 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) -175.6279 -DE/DX = 0.0 ! ! D31 D(12,3,9,11) 63.6036 -DE/DX = 0.0 ! ! D32 D(4,3,12,13) 54.2699 -DE/DX = 0.0 ! ! D33 D(4,3,12,17) -125.2973 -DE/DX = 0.0 ! ! D34 D(7,3,12,13) -175.925 -DE/DX = 0.0 ! ! D35 D(7,3,12,17) 4.5079 -DE/DX = 0.0 ! ! D36 D(9,3,12,13) -62.6844 -DE/DX = 0.0 ! ! D37 D(9,3,12,17) 117.7484 -DE/DX = 0.0 ! ! D38 D(3,9,11,2) -3.9759 -DE/DX = 0.0 ! ! D39 D(3,9,11,10) 106.8984 -DE/DX = 0.0 ! ! D40 D(3,12,13,2) -6.2432 -DE/DX = 0.0 ! ! D41 D(3,12,13,14) 173.0457 -DE/DX = 0.0 ! ! D42 D(17,12,13,2) 173.3071 -DE/DX = 0.0 ! ! D43 D(17,12,13,14) -7.404 -DE/DX = 0.0 ! ! D44 D(3,12,17,18) 179.4495 -DE/DX = 0.0 ! ! D45 D(3,12,17,19) -0.5983 -DE/DX = 0.0 ! ! D46 D(13,12,17,18) -0.0563 -DE/DX = 0.0 ! ! D47 D(13,12,17,19) 179.8958 -DE/DX = 0.0 ! ! D48 D(2,13,14,15) -1.1247 -DE/DX = 0.0 ! ! D49 D(2,13,14,16) 179.3305 -DE/DX = 0.0 ! ! D50 D(12,13,14,15) 179.6537 -DE/DX = 0.0 ! ! 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.00007498,-0.00003408,0.00001850,0.00000432,-0.00000420,0.00001135,-0. 00001742,0.00000280,0.00000266,0.00001468,-0.00000492,-0.00000616,0.00 000133,0.00000286,-0.00000623,0.00000292,-0.00000006,-0.00001157,-0.00 000952,-0.00000080,-0.00000448,0.00000194,-0.00000330,-0.00000344,0.00 000003,-0.00000114|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 22 09:50:38 2017.