Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6448. 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 16-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\irc pr oduct pm6.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 -0.11921 1.25802 1.56564 C -0.41963 -0.1662 1.23573 C 0.80195 -0.84512 0.66441 C 1.43511 -0.05201 -0.41875 C 0.67736 1.24092 -0.70974 C 0.46007 1.9807 0.5936 H 0.73807 -2.60332 1.86918 H -0.37353 1.6278 2.55142 H -0.87924 -0.73142 2.06588 C 1.22503 -2.03907 1.0876 C 2.53511 -0.39433 -1.09018 H 1.11467 1.8537 -1.52327 H 0.75012 3.01825 0.66176 H 3.08628 -1.30686 -0.90472 O -1.71428 -1.43574 -0.75262 O -0.62968 0.89651 -1.21878 S -1.60178 -0.08381 -0.22341 H 2.08158 -2.54921 0.6704 H 2.96205 0.20422 -1.88269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4925 estimate D2E/DX2 ! ! R2 R(1,6) 1.3426 estimate D2E/DX2 ! ! R3 R(1,8) 1.0831 estimate D2E/DX2 ! ! R4 R(2,3) 1.5098 estimate D2E/DX2 ! ! R5 R(2,9) 1.1045 estimate D2E/DX2 ! ! R6 R(2,17) 1.8797 estimate D2E/DX2 ! ! R7 R(3,4) 1.4843 estimate D2E/DX2 ! ! R8 R(3,10) 1.3355 estimate D2E/DX2 ! ! R9 R(4,5) 1.5266 estimate D2E/DX2 ! ! R10 R(4,11) 1.3334 estimate D2E/DX2 ! ! R11 R(5,6) 1.5143 estimate D2E/DX2 ! ! R12 R(5,12) 1.1084 estimate D2E/DX2 ! ! R13 R(5,16) 1.4443 estimate D2E/DX2 ! ! R14 R(6,13) 1.0795 estimate D2E/DX2 ! ! R15 R(7,10) 1.08 estimate D2E/DX2 ! ! R16 R(10,18) 1.0807 estimate D2E/DX2 ! ! R17 R(11,14) 1.0821 estimate D2E/DX2 ! ! R18 R(11,19) 1.081 estimate D2E/DX2 ! ! R19 R(15,17) 1.4562 estimate D2E/DX2 ! ! R20 R(16,17) 1.702 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1328 estimate D2E/DX2 ! ! A2 A(2,1,8) 118.6653 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.2013 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.4799 estimate D2E/DX2 ! ! A5 A(1,2,9) 113.9523 estimate D2E/DX2 ! ! A6 A(1,2,17) 104.8538 estimate D2E/DX2 ! ! A7 A(3,2,9) 113.0156 estimate D2E/DX2 ! ! A8 A(3,2,17) 103.58 estimate D2E/DX2 ! ! A9 A(9,2,17) 110.1314 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3956 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.5755 estimate D2E/DX2 ! ! A12 A(4,3,10) 125.0148 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3278 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.6044 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.0672 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.7177 estimate D2E/DX2 ! ! A17 A(4,5,12) 114.3486 estimate D2E/DX2 ! ! A18 A(4,5,16) 108.3247 estimate D2E/DX2 ! ! A19 A(6,5,12) 114.7235 estimate D2E/DX2 ! ! A20 A(6,5,16) 106.8569 estimate D2E/DX2 ! ! A21 A(12,5,16) 103.3083 estimate D2E/DX2 ! ! A22 A(1,6,5) 114.965 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.9837 estimate D2E/DX2 ! ! A24 A(5,6,13) 119.0346 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.6109 estimate D2E/DX2 ! ! A26 A(3,10,18) 123.4191 estimate D2E/DX2 ! ! A27 A(7,10,18) 112.9617 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.3935 estimate D2E/DX2 ! ! A29 A(4,11,19) 123.5608 estimate D2E/DX2 ! ! A30 A(14,11,19) 113.0422 estimate D2E/DX2 ! ! A31 A(5,16,17) 116.6215 estimate D2E/DX2 ! ! A32 A(2,17,15) 106.8583 estimate D2E/DX2 ! ! A33 A(2,17,16) 96.8935 estimate D2E/DX2 ! ! A34 A(15,17,16) 111.4893 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 50.4881 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 178.9945 estimate D2E/DX2 ! ! D3 D(6,1,2,17) -60.5118 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -129.2478 estimate D2E/DX2 ! ! D5 D(8,1,2,9) -0.7414 estimate D2E/DX2 ! ! D6 D(8,1,2,17) 119.7523 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 1.9091 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -179.6038 estimate D2E/DX2 ! ! D9 D(8,1,6,5) -178.3745 estimate D2E/DX2 ! ! D10 D(8,1,6,13) 0.1126 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -49.0421 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 132.2637 estimate D2E/DX2 ! ! D13 D(9,2,3,4) -178.0554 estimate D2E/DX2 ! ! D14 D(9,2,3,10) 3.2504 estimate D2E/DX2 ! ! D15 D(17,2,3,4) 62.7808 estimate D2E/DX2 ! ! D16 D(17,2,3,10) -115.9134 estimate D2E/DX2 ! ! D17 D(1,2,17,15) 168.8208 estimate D2E/DX2 ! ! D18 D(1,2,17,16) 53.8472 estimate D2E/DX2 ! ! D19 D(3,2,17,15) 52.9432 estimate D2E/DX2 ! ! D20 D(3,2,17,16) -62.0304 estimate D2E/DX2 ! ! D21 D(9,2,17,15) -68.1845 estimate D2E/DX2 ! ! D22 D(9,2,17,16) 176.8419 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -1.2641 estimate D2E/DX2 ! ! D24 D(2,3,4,11) 179.003 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 177.3923 estimate D2E/DX2 ! ! D26 D(10,3,4,11) -2.3406 estimate D2E/DX2 ! ! D27 D(2,3,10,7) -0.5724 estimate D2E/DX2 ! ! D28 D(2,3,10,18) 178.3058 estimate D2E/DX2 ! ! D29 D(4,3,10,7) -179.0982 estimate D2E/DX2 ! ! D30 D(4,3,10,18) -0.2201 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 51.0999 estimate D2E/DX2 ! ! D32 D(3,4,5,12) -179.2544 estimate D2E/DX2 ! ! D33 D(3,4,5,16) -64.6694 estimate D2E/DX2 ! ! D34 D(11,4,5,6) -129.1564 estimate D2E/DX2 ! ! D35 D(11,4,5,12) 0.4894 estimate D2E/DX2 ! ! D36 D(11,4,5,16) 115.0743 estimate D2E/DX2 ! ! D37 D(3,4,11,14) -0.022 estimate D2E/DX2 ! ! D38 D(3,4,11,19) 179.256 estimate D2E/DX2 ! ! D39 D(5,4,11,14) -179.7305 estimate D2E/DX2 ! ! D40 D(5,4,11,19) -0.4524 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -53.1316 estimate D2E/DX2 ! ! D42 D(4,5,6,13) 128.2685 estimate D2E/DX2 ! ! D43 D(12,5,6,1) 177.4299 estimate D2E/DX2 ! ! D44 D(12,5,6,13) -1.17 estimate D2E/DX2 ! ! D45 D(16,5,6,1) 63.5818 estimate D2E/DX2 ! ! D46 D(16,5,6,13) -115.0181 estimate D2E/DX2 ! ! D47 D(4,5,16,17) 57.4445 estimate D2E/DX2 ! ! D48 D(6,5,16,17) -59.529 estimate D2E/DX2 ! ! D49 D(12,5,16,17) 179.0885 estimate D2E/DX2 ! ! D50 D(5,16,17,2) 3.326 estimate D2E/DX2 ! ! D51 D(5,16,17,15) -107.8686 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 -0.119205 1.258020 1.565637 2 6 0 -0.419633 -0.166197 1.235734 3 6 0 0.801947 -0.845117 0.664413 4 6 0 1.435112 -0.052010 -0.418747 5 6 0 0.677357 1.240922 -0.709744 6 6 0 0.460071 1.980702 0.593598 7 1 0 0.738065 -2.603318 1.869180 8 1 0 -0.373533 1.627798 2.551421 9 1 0 -0.879242 -0.731417 2.065879 10 6 0 1.225033 -2.039067 1.087600 11 6 0 2.535106 -0.394325 -1.090180 12 1 0 1.114669 1.853696 -1.523272 13 1 0 0.750124 3.018249 0.661764 14 1 0 3.086276 -1.306858 -0.904716 15 8 0 -1.714276 -1.435735 -0.752619 16 8 0 -0.629679 0.896506 -1.218784 17 16 0 -1.601782 -0.083809 -0.223405 18 1 0 2.081578 -2.549213 0.670401 19 1 0 2.962050 0.204217 -1.882692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492477 0.000000 3 C 2.466559 1.509834 0.000000 4 C 2.840750 2.488056 1.484302 0.000000 5 C 2.410843 2.639745 2.501078 1.526612 0.000000 6 C 1.342643 2.407362 2.847305 2.471329 1.514328 7 H 3.966986 2.771476 2.132326 3.497093 4.629548 8 H 1.083138 2.225214 3.325336 3.861975 3.448078 9 H 2.187638 1.104470 2.191673 3.462830 3.743956 10 C 3.592531 2.496900 1.335517 2.502321 3.780043 11 C 4.102313 3.767280 2.507120 1.333412 2.503996 12 H 3.379147 3.747821 3.488173 2.225842 1.108405 13 H 2.161279 3.440708 3.863714 3.326139 2.246157 14 H 4.791279 4.263101 2.809543 2.130059 3.511707 15 O 3.895495 2.690980 2.947573 3.456126 3.589741 16 O 2.853818 2.682930 2.937556 2.408963 1.444329 17 S 2.683135 1.879721 2.673149 3.043336 2.680655 18 H 4.487752 3.500632 2.131064 2.800033 4.271037 19 H 4.742953 4.614929 3.500699 2.130804 2.769546 6 7 8 9 10 6 C 0.000000 7 H 4.766301 0.000000 8 H 2.156967 4.427578 0.000000 9 H 3.364069 2.481610 2.461176 0.000000 10 C 4.121620 1.079993 4.259587 2.663635 0.000000 11 C 3.575141 4.106923 5.080396 4.661771 3.027242 12 H 2.219407 5.613870 4.343834 4.851855 4.688543 13 H 1.079482 5.749784 2.601300 4.322773 5.097384 14 H 4.466536 3.858679 5.703277 4.988076 2.823062 15 O 4.267567 3.775057 4.701011 3.022793 3.519936 16 O 2.376503 4.863642 3.849006 3.674429 4.168567 17 S 3.030006 4.025136 3.483942 2.486419 3.678675 18 H 4.811997 1.801395 5.197425 3.744088 1.080728 19 H 3.943071 5.186994 5.728355 5.587678 4.107577 11 12 13 14 15 11 C 0.000000 12 H 2.694218 0.000000 13 H 4.230973 2.502690 0.000000 14 H 1.082082 3.776102 5.159265 0.000000 15 O 4.388135 4.406494 5.283154 4.804690 0.000000 16 O 3.420329 2.012877 3.153111 4.331486 2.614002 17 S 4.238108 3.580878 3.992211 4.892640 1.456168 18 H 2.819375 5.013255 5.724463 2.243626 4.203966 19 H 1.081022 2.502555 4.391543 1.804222 5.082768 16 17 18 19 16 O 0.000000 17 S 1.701993 0.000000 18 H 4.774192 4.521531 0.000000 19 H 3.717601 4.864643 3.856798 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 0.345953 -1.011951 1.692790 2 6 0 0.470605 0.379525 1.167679 3 6 0 -0.832018 0.830326 0.551603 4 6 0 -1.385342 -0.169324 -0.395859 5 6 0 -0.485320 -1.394229 -0.537683 6 6 0 -0.160303 -1.921083 0.844336 7 1 0 -0.955757 2.730941 1.510335 8 1 0 0.658729 -1.213371 2.710037 9 1 0 0.874236 1.100775 1.900301 10 6 0 -1.385847 2.014076 0.826587 11 6 0 -2.529212 -0.049392 -1.070519 12 1 0 -0.860921 -2.157476 -1.248274 13 1 0 -0.324698 -2.966229 1.058637 14 1 0 -3.181011 0.810559 -0.989622 15 8 0 1.572667 1.508470 -1.012302 16 8 0 0.763167 -0.974238 -1.130113 17 16 0 1.629439 0.236649 -0.305427 18 1 0 -2.303522 2.361484 0.373648 19 1 0 -2.895844 -0.794600 -1.762513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576122 1.1251715 0.9672421 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 352.8828018723 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=1902639. 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) = -0.323430582343E-01 A.U. after 20 cycles NFock= 19 Conv=0.38D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.17310 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86563 -0.79889 -0.78177 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59757 -0.55686 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49408 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40932 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01774 0.03463 0.04152 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11639 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095522 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413739 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.914701 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.045778 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843554 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250489 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839194 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850359 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821064 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.357944 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.312999 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851042 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835789 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839248 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.652839 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572437 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822884 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837329 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.843089 Mulliken charges: 1 1 C -0.095522 2 C -0.413739 3 C 0.085299 4 C -0.045778 5 C 0.156446 6 C -0.250489 7 H 0.160806 8 H 0.149641 9 H 0.178936 10 C -0.357944 11 C -0.312999 12 H 0.148958 13 H 0.164211 14 H 0.160752 15 O -0.652839 16 O -0.572437 17 S 1.177116 18 H 0.162671 19 H 0.156911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054119 2 C -0.234802 3 C 0.085299 4 C -0.045778 5 C 0.305404 6 C -0.086278 10 C -0.034468 11 C 0.004664 15 O -0.652839 16 O -0.572437 17 S 1.177116 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7524 Y= -1.5059 Z= 3.4680 Tot= 3.8550 N-N= 3.528828018723D+02 E-N=-6.338403556717D+02 KE=-3.453725509410D+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 0.000049665 -0.000064512 -0.000013720 2 6 -0.000000860 -0.000053756 -0.000031328 3 6 0.000095480 -0.000226780 0.000066778 4 6 0.000092828 -0.000109860 -0.000091270 5 6 -0.000049057 -0.000050810 -0.000032971 6 6 0.000051433 -0.000073241 -0.000034092 7 1 0.000025984 0.000043653 -0.000007490 8 1 0.000012065 -0.000014113 -0.000013056 9 1 -0.000000482 -0.000004460 -0.000004230 10 6 0.000103445 0.000251225 0.000108201 11 6 -0.000052489 0.000032080 0.000111426 12 1 -0.000009835 -0.000010451 0.000000005 13 1 0.000006517 -0.000019368 -0.000004832 14 1 -0.000023705 0.000040661 0.000010208 15 8 -0.000087874 0.000265461 -0.000146772 16 8 -0.000065745 0.000058534 0.000045298 17 16 -0.000145594 -0.000099049 0.000005278 18 1 -0.000000060 0.000034442 0.000021556 19 1 -0.000001715 0.000000345 0.000011008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265461 RMS 0.000080588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339290 RMS 0.000100865 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 --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01912 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05168 0.05389 0.06953 Eigenvalues --- 0.08018 0.08269 0.10584 0.11366 0.12622 Eigenvalues --- 0.14126 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28594 0.29762 Eigenvalues --- 0.31002 0.31956 0.32769 0.33193 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35906 0.35995 Eigenvalues --- 0.36057 0.37370 0.51696 0.58221 0.58707 Eigenvalues --- 0.93237 RFO step: Lambda=-1.70523959D-05 EMin= 8.59051188D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00603195 RMS(Int)= 0.00001376 Iteration 2 RMS(Cart)= 0.00002294 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82037 -0.00009 0.00000 -0.00024 -0.00024 2.82013 R2 2.53723 -0.00007 0.00000 0.00008 0.00008 2.53731 R3 2.04683 -0.00002 0.00000 -0.00005 -0.00005 2.04678 R4 2.85317 0.00005 0.00000 0.00011 0.00011 2.85329 R5 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R6 3.55216 0.00027 0.00000 0.00135 0.00135 3.55351 R7 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R8 2.52376 -0.00021 0.00000 -0.00037 -0.00037 2.52339 R9 2.88488 0.00004 0.00000 0.00015 0.00015 2.88503 R10 2.51978 -0.00015 0.00000 -0.00026 -0.00026 2.51953 R11 2.86166 -0.00012 0.00000 -0.00011 -0.00011 2.86155 R12 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R13 2.72939 0.00002 0.00000 -0.00013 -0.00012 2.72926 R14 2.03993 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R15 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R16 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R17 2.04484 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R18 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R19 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 R20 3.21630 0.00000 0.00000 -0.00034 -0.00034 3.21596 A1 2.02690 0.00003 0.00000 -0.00017 -0.00017 2.02673 A2 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A3 2.18518 -0.00001 0.00000 0.00011 0.00012 2.18529 A4 1.92824 -0.00016 0.00000 -0.00227 -0.00227 1.92597 A5 1.98884 0.00003 0.00000 -0.00025 -0.00025 1.98859 A6 1.83004 -0.00013 0.00000 -0.00087 -0.00086 1.82918 A7 1.97250 -0.00003 0.00000 -0.00005 -0.00005 1.97244 A8 1.80781 0.00030 0.00000 0.00347 0.00346 1.81128 A9 1.92216 0.00001 0.00000 0.00031 0.00031 1.92246 A10 1.96167 -0.00001 0.00000 -0.00006 -0.00007 1.96160 A11 2.13935 0.00004 0.00000 0.00025 0.00024 2.13958 A12 2.18192 -0.00003 0.00000 -0.00002 -0.00003 2.18189 A13 1.96049 0.00001 0.00000 0.00008 0.00008 1.96057 A14 2.19221 -0.00002 0.00000 -0.00009 -0.00010 2.19211 A15 2.13048 0.00001 0.00000 0.00004 0.00003 2.13050 A16 1.89748 -0.00014 0.00000 -0.00075 -0.00075 1.89673 A17 1.99576 0.00000 0.00000 -0.00008 -0.00008 1.99568 A18 1.89062 0.00027 0.00000 0.00153 0.00153 1.89215 A19 2.00230 0.00003 0.00000 -0.00001 -0.00001 2.00229 A20 1.86500 -0.00012 0.00000 -0.00037 -0.00037 1.86464 A21 1.80307 -0.00003 0.00000 -0.00017 -0.00017 1.80290 A22 2.00652 0.00002 0.00000 0.00011 0.00011 2.00663 A23 2.19883 0.00000 0.00000 -0.00002 -0.00002 2.19881 A24 2.07755 -0.00002 0.00000 -0.00011 -0.00011 2.07744 A25 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A26 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A27 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 A28 2.15362 -0.00002 0.00000 -0.00009 -0.00009 2.15353 A29 2.15654 0.00000 0.00000 0.00003 0.00003 2.15658 A30 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 A31 2.03543 0.00006 0.00000 -0.00009 -0.00009 2.03534 A32 1.86503 0.00034 0.00000 0.00240 0.00240 1.86743 A33 1.69111 -0.00008 0.00000 -0.00002 -0.00002 1.69109 A34 1.94585 -0.00015 0.00000 -0.00082 -0.00082 1.94503 D1 0.88118 0.00012 0.00000 0.00147 0.00147 0.88265 D2 3.12404 -0.00003 0.00000 -0.00077 -0.00077 3.12327 D3 -1.05613 -0.00008 0.00000 -0.00111 -0.00112 -1.05725 D4 -2.25580 0.00013 0.00000 0.00243 0.00243 -2.25338 D5 -0.01294 -0.00003 0.00000 0.00019 0.00019 -0.01275 D6 2.09007 -0.00008 0.00000 -0.00016 -0.00016 2.08992 D7 0.03332 0.00002 0.00000 0.00138 0.00138 0.03470 D8 -3.13468 0.00001 0.00000 0.00077 0.00077 -3.13391 D9 -3.11322 0.00001 0.00000 0.00035 0.00035 -3.11287 D10 0.00197 0.00000 0.00000 -0.00027 -0.00027 0.00170 D11 -0.85595 -0.00014 0.00000 -0.00532 -0.00532 -0.86127 D12 2.30844 -0.00017 0.00000 -0.01265 -0.01265 2.29579 D13 -3.10765 -0.00002 0.00000 -0.00301 -0.00301 -3.11067 D14 0.05673 -0.00006 0.00000 -0.01034 -0.01034 0.04639 D15 1.09573 -0.00021 0.00000 -0.00551 -0.00552 1.09021 D16 -2.02307 -0.00024 0.00000 -0.01284 -0.01284 -2.03591 D17 2.94648 -0.00007 0.00000 -0.00006 -0.00006 2.94642 D18 0.93981 0.00003 0.00000 0.00018 0.00018 0.93999 D19 0.92403 0.00005 0.00000 0.00137 0.00138 0.92541 D20 -1.08263 0.00014 0.00000 0.00161 0.00161 -1.08102 D21 -1.19004 -0.00010 0.00000 -0.00071 -0.00071 -1.19076 D22 3.08647 0.00000 0.00000 -0.00048 -0.00048 3.08600 D23 -0.02206 0.00007 0.00000 0.00553 0.00553 -0.01653 D24 3.12419 0.00003 0.00000 -0.00050 -0.00050 3.12369 D25 3.09608 0.00011 0.00000 0.01307 0.01307 3.10915 D26 -0.04085 0.00007 0.00000 0.00704 0.00704 -0.03381 D27 -0.00999 0.00000 0.00000 0.00329 0.00329 -0.00670 D28 3.11202 0.00005 0.00000 0.00499 0.00499 3.11702 D29 -3.12585 -0.00005 0.00000 -0.00498 -0.00498 -3.13083 D30 -0.00384 0.00000 0.00000 -0.00328 -0.00328 -0.00712 D31 0.89186 0.00004 0.00000 -0.00267 -0.00267 0.88919 D32 -3.12858 -0.00004 0.00000 -0.00340 -0.00340 -3.13198 D33 -1.12869 0.00011 0.00000 -0.00266 -0.00266 -1.13135 D34 -2.25420 0.00008 0.00000 0.00311 0.00311 -2.25109 D35 0.00854 0.00000 0.00000 0.00238 0.00238 0.01092 D36 2.00843 0.00015 0.00000 0.00312 0.00312 2.01155 D37 -0.00038 0.00001 0.00000 0.00292 0.00292 0.00253 D38 3.12861 0.00003 0.00000 0.00348 0.00348 3.13208 D39 -3.13689 -0.00004 0.00000 -0.00366 -0.00366 -3.14055 D40 -0.00790 -0.00002 0.00000 -0.00310 -0.00310 -0.01100 D41 -0.92732 -0.00011 0.00000 -0.00135 -0.00135 -0.92868 D42 2.23871 -0.00010 0.00000 -0.00078 -0.00078 2.23792 D43 3.09674 -0.00001 0.00000 -0.00059 -0.00058 3.09615 D44 -0.02042 0.00000 0.00000 -0.00001 -0.00001 -0.02043 D45 1.10971 0.00008 0.00000 -0.00014 -0.00014 1.10957 D46 -2.00744 0.00009 0.00000 0.00043 0.00043 -2.00701 D47 1.00260 -0.00014 0.00000 -0.00101 -0.00101 1.00158 D48 -1.03898 -0.00006 0.00000 -0.00072 -0.00072 -1.03970 D49 3.12568 -0.00002 0.00000 -0.00045 -0.00045 3.12523 D50 0.05805 0.00001 0.00000 0.00060 0.00060 0.05865 D51 -1.88266 -0.00029 0.00000 -0.00182 -0.00182 -1.88448 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018373 0.001800 NO RMS Displacement 0.006031 0.001200 NO Predicted change in Energy=-8.536060D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119111 1.253875 1.565427 2 6 0 -0.422343 -0.168896 1.232444 3 6 0 0.800463 -0.846854 0.662445 4 6 0 1.432248 -0.054676 -0.422113 5 6 0 0.676664 1.240240 -0.710327 6 6 0 0.462108 1.977220 0.594983 7 1 0 0.746947 -2.597123 1.878759 8 1 0 -0.372243 1.621911 2.552138 9 1 0 -0.882771 -0.734871 2.061618 10 6 0 1.230415 -2.035382 1.093289 11 6 0 2.533051 -0.396135 -1.092388 12 1 0 1.115071 1.853954 -1.522535 13 1 0 0.754949 3.013800 0.665511 14 1 0 3.084434 -1.308383 -0.906538 15 8 0 -1.723825 -1.428092 -0.761891 16 8 0 -0.631760 0.901319 -1.219303 17 16 0 -1.605638 -0.079295 -0.226262 18 1 0 2.090561 -2.542667 0.680124 19 1 0 2.960818 0.203099 -1.883915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492348 0.000000 3 C 2.464560 1.509894 0.000000 4 C 2.840658 2.487994 1.484239 0.000000 5 C 2.410912 2.639666 2.501158 1.526691 0.000000 6 C 1.342686 2.407161 2.845071 2.470680 1.514268 7 H 3.959598 2.771507 2.132070 3.496811 4.629650 8 H 1.083109 2.225105 3.322797 3.861775 3.448123 9 H 2.187348 1.104469 2.191689 3.462788 3.743872 10 C 3.586551 2.496947 1.335322 2.502074 3.780129 11 C 4.101277 3.767072 2.506880 1.333277 2.503971 12 H 3.379172 3.747728 3.488192 2.225848 1.108389 13 H 2.161288 3.440491 3.860923 3.325238 2.246012 14 H 4.789412 4.262764 2.809135 2.129827 3.511600 15 O 3.896724 2.693845 2.956112 3.458687 3.589568 16 O 2.853388 2.683333 2.940807 2.410305 1.444263 17 S 2.682770 1.880436 2.677362 3.044293 2.680372 18 H 4.481087 3.500648 2.130833 2.799714 4.271165 19 H 4.742156 4.614742 3.500498 2.130689 2.769536 6 7 8 9 10 6 C 0.000000 7 H 4.759604 0.000000 8 H 2.157045 4.416590 0.000000 9 H 3.363801 2.481410 2.460827 0.000000 10 C 4.115773 1.079934 4.251182 2.663559 0.000000 11 C 3.573351 4.106364 5.078958 4.661580 3.026743 12 H 2.219332 5.613947 4.343835 4.851756 4.688579 13 H 1.079457 5.740600 2.601399 4.322473 5.089528 14 H 4.463893 3.857794 5.700673 4.987743 2.822272 15 O 4.267969 3.800576 4.702348 3.026571 3.540908 16 O 2.376077 4.872157 3.848424 3.674856 4.176122 17 S 3.029732 4.037973 3.483515 2.487310 3.689267 18 H 4.805048 1.801386 5.187828 3.743976 1.080692 19 H 3.941572 5.186539 5.727206 5.587503 4.107169 11 12 13 14 15 11 C 0.000000 12 H 2.694178 0.000000 13 H 4.228417 2.502493 0.000000 14 H 1.082016 3.776006 5.155492 0.000000 15 O 4.392625 4.405647 5.283199 4.811923 0.000000 16 O 3.422795 2.012680 3.152468 4.334824 2.613042 17 S 4.240201 3.580507 3.991850 4.895938 1.456063 18 H 2.818722 5.013339 5.714753 2.242484 4.227437 19 H 1.081010 2.502538 4.389244 1.804197 5.085823 16 17 18 19 16 O 0.000000 17 S 1.701815 0.000000 18 H 4.783294 4.533390 0.000000 19 H 3.719655 4.866218 3.856277 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 0.339781 -0.998521 1.699204 2 6 0 0.463866 0.389815 1.166073 3 6 0 -0.838802 0.831540 0.543404 4 6 0 -1.382003 -0.173469 -0.404147 5 6 0 -0.477908 -1.396846 -0.533556 6 6 0 -0.160290 -1.913949 0.853790 7 1 0 -0.984545 2.728068 1.506558 8 1 0 0.647145 -1.192737 2.719465 9 1 0 0.861562 1.116493 1.896573 10 6 0 -1.405121 2.008906 0.819404 11 6 0 -2.523811 -0.062026 -1.083473 12 1 0 -0.847747 -2.165472 -1.241341 13 1 0 -0.324054 -2.957968 1.073863 14 1 0 -3.179872 0.795158 -1.008790 15 8 0 1.579478 1.504457 -1.017910 16 8 0 0.773631 -0.979085 -1.120941 17 16 0 1.632391 0.239078 -0.299487 18 1 0 -2.325281 2.347803 0.365147 19 1 0 -2.884612 -0.812272 -1.773064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590241 1.1216422 0.9667155 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 352.8243585236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002503 0.002422 -0.001620 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323536364377E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9991 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 0.000094826 0.000114159 0.000000248 2 6 -0.000141591 -0.000210880 -0.000241042 3 6 -0.000048664 -0.000002079 0.000072998 4 6 0.000009323 0.000115660 0.000073145 5 6 -0.000060948 -0.000082654 -0.000117638 6 6 -0.000032381 0.000036772 0.000046908 7 1 -0.000014476 -0.000013747 -0.000029325 8 1 0.000000951 0.000010352 -0.000007955 9 1 -0.000053641 -0.000039640 -0.000083057 10 6 0.000118712 0.000050167 0.000150603 11 6 0.000035710 -0.000003139 -0.000018228 12 1 0.000004753 -0.000010316 -0.000019854 13 1 0.000008871 -0.000000451 0.000005748 14 1 -0.000018396 -0.000020737 -0.000028617 15 8 0.000045647 0.000237170 -0.000011246 16 8 0.000071749 0.000002438 0.000020155 17 16 0.000007665 -0.000154343 0.000230740 18 1 -0.000017475 -0.000018051 -0.000017329 19 1 -0.000010631 -0.000010680 -0.000026253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241042 RMS 0.000083670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219265 RMS 0.000049677 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.06D-05 DEPred=-8.54D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-02 DXNew= 5.0454D-01 9.3580D-02 Trust test= 1.24D+00 RLast= 3.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00631 0.01204 0.01258 0.01297 0.01767 Eigenvalues --- 0.01907 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03058 0.04955 0.05273 0.05362 0.07037 Eigenvalues --- 0.07710 0.08236 0.10416 0.11294 0.12087 Eigenvalues --- 0.13434 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18320 0.20707 0.22690 Eigenvalues --- 0.24997 0.25029 0.28307 0.28584 0.29781 Eigenvalues --- 0.31331 0.32101 0.32773 0.33196 0.34132 Eigenvalues --- 0.35618 0.35752 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37469 0.51661 0.58389 0.59008 Eigenvalues --- 0.93067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.67519182D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31852 -0.31852 Iteration 1 RMS(Cart)= 0.00488680 RMS(Int)= 0.00000620 Iteration 2 RMS(Cart)= 0.00001034 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82013 0.00015 -0.00008 0.00062 0.00054 2.82067 R2 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R3 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R4 2.85329 -0.00004 0.00004 -0.00022 -0.00019 2.85310 R5 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R6 3.55351 -0.00018 0.00043 -0.00115 -0.00072 3.55279 R7 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R8 2.52339 0.00005 -0.00012 0.00013 0.00002 2.52341 R9 2.88503 -0.00002 0.00005 -0.00002 0.00002 2.88505 R10 2.51953 0.00005 -0.00008 0.00014 0.00005 2.51958 R11 2.86155 0.00003 -0.00004 0.00030 0.00026 2.86181 R12 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R13 2.72926 -0.00008 -0.00004 -0.00040 -0.00044 2.72883 R14 2.03988 0.00000 -0.00002 0.00001 0.00000 2.03987 R15 2.04078 -0.00001 -0.00004 -0.00002 -0.00005 2.04073 R16 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R17 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R18 2.04281 0.00001 -0.00001 0.00004 0.00003 2.04284 R19 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75120 R20 3.21596 0.00003 -0.00011 -0.00009 -0.00020 3.21577 A1 2.02673 0.00002 -0.00005 -0.00002 -0.00008 2.02665 A2 2.07115 0.00000 0.00002 0.00011 0.00013 2.07128 A3 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A4 1.92597 -0.00007 -0.00072 -0.00111 -0.00184 1.92413 A5 1.98859 0.00006 -0.00008 0.00074 0.00065 1.98924 A6 1.82918 -0.00006 -0.00027 -0.00017 -0.00044 1.82874 A7 1.97244 -0.00002 -0.00002 0.00000 -0.00001 1.97243 A8 1.81128 0.00013 0.00110 0.00155 0.00265 1.81393 A9 1.92246 -0.00004 0.00010 -0.00096 -0.00086 1.92160 A10 1.96160 -0.00002 -0.00002 -0.00017 -0.00020 1.96140 A11 2.13958 0.00000 0.00008 0.00004 0.00012 2.13970 A12 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18201 A13 1.96057 0.00002 0.00003 0.00020 0.00022 1.96079 A14 2.19211 0.00000 -0.00003 -0.00002 -0.00005 2.19206 A15 2.13050 -0.00002 0.00001 -0.00017 -0.00016 2.13034 A16 1.89673 -0.00003 -0.00024 0.00006 -0.00018 1.89656 A17 1.99568 -0.00001 -0.00002 -0.00005 -0.00007 1.99562 A18 1.89215 0.00006 0.00049 0.00008 0.00057 1.89272 A19 2.00229 0.00002 0.00000 0.00033 0.00032 2.00261 A20 1.86464 -0.00005 -0.00012 -0.00035 -0.00047 1.86417 A21 1.80290 0.00001 -0.00005 -0.00012 -0.00018 1.80273 A22 2.00663 -0.00002 0.00004 -0.00009 -0.00005 2.00658 A23 2.19881 0.00001 -0.00001 0.00002 0.00001 2.19883 A24 2.07744 0.00001 -0.00003 0.00007 0.00003 2.07747 A25 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A26 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A27 1.97167 -0.00001 0.00004 -0.00006 -0.00003 1.97164 A28 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A29 2.15658 0.00000 0.00001 0.00000 0.00001 2.15658 A30 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 A31 2.03534 0.00002 -0.00003 -0.00004 -0.00007 2.03527 A32 1.86743 0.00006 0.00076 0.00036 0.00113 1.86855 A33 1.69109 0.00002 -0.00001 0.00023 0.00022 1.69131 A34 1.94503 -0.00010 -0.00026 -0.00115 -0.00141 1.94362 D1 0.88265 0.00005 0.00047 0.00080 0.00126 0.88391 D2 3.12327 0.00002 -0.00025 0.00045 0.00020 3.12347 D3 -1.05725 -0.00003 -0.00036 -0.00042 -0.00078 -1.05802 D4 -2.25338 0.00004 0.00077 0.00094 0.00171 -2.25166 D5 -0.01275 0.00001 0.00006 0.00059 0.00065 -0.01210 D6 2.08992 -0.00004 -0.00005 -0.00028 -0.00033 2.08959 D7 0.03470 0.00000 0.00044 0.00067 0.00111 0.03581 D8 -3.13391 -0.00001 0.00024 0.00040 0.00065 -3.13326 D9 -3.11287 0.00001 0.00011 0.00051 0.00062 -3.11225 D10 0.00170 0.00001 -0.00008 0.00025 0.00017 0.00186 D11 -0.86127 -0.00005 -0.00170 -0.00320 -0.00490 -0.86617 D12 2.29579 -0.00003 -0.00403 -0.00400 -0.00803 2.28776 D13 -3.11067 -0.00007 -0.00096 -0.00326 -0.00422 -3.11489 D14 0.04639 -0.00005 -0.00329 -0.00406 -0.00735 0.03904 D15 1.09021 -0.00009 -0.00176 -0.00308 -0.00484 1.08537 D16 -2.03591 -0.00007 -0.00409 -0.00388 -0.00797 -2.04388 D17 2.94642 -0.00007 -0.00002 -0.00147 -0.00149 2.94494 D18 0.93999 0.00002 0.00006 -0.00042 -0.00036 0.93964 D19 0.92541 -0.00002 0.00044 -0.00080 -0.00036 0.92504 D20 -1.08102 0.00006 0.00051 0.00025 0.00077 -1.08026 D21 -1.19076 -0.00005 -0.00023 -0.00122 -0.00144 -1.19220 D22 3.08600 0.00003 -0.00015 -0.00016 -0.00031 3.08568 D23 -0.01653 0.00005 0.00176 0.00378 0.00554 -0.01100 D24 3.12369 0.00008 -0.00016 0.00623 0.00607 3.12976 D25 3.10915 0.00003 0.00416 0.00459 0.00876 3.11790 D26 -0.03381 0.00006 0.00224 0.00705 0.00929 -0.02452 D27 -0.00670 0.00002 0.00105 0.00183 0.00288 -0.00382 D28 3.11702 -0.00004 0.00159 -0.00077 0.00082 3.11784 D29 -3.13083 0.00004 -0.00159 0.00093 -0.00065 -3.13149 D30 -0.00712 -0.00001 -0.00104 -0.00167 -0.00271 -0.00983 D31 0.88919 0.00003 -0.00085 -0.00216 -0.00301 0.88618 D32 -3.13198 0.00002 -0.00108 -0.00169 -0.00278 -3.13476 D33 -1.13135 0.00006 -0.00085 -0.00182 -0.00266 -1.13402 D34 -2.25109 -0.00001 0.00099 -0.00451 -0.00352 -2.25461 D35 0.01092 -0.00002 0.00076 -0.00405 -0.00329 0.00763 D36 2.01155 0.00003 0.00099 -0.00417 -0.00318 2.00837 D37 0.00253 0.00001 0.00093 0.00019 0.00112 0.00365 D38 3.13208 -0.00004 0.00111 -0.00244 -0.00133 3.13075 D39 -3.14055 0.00005 -0.00117 0.00287 0.00170 -3.13885 D40 -0.01100 0.00000 -0.00099 0.00024 -0.00075 -0.01175 D41 -0.92868 -0.00003 -0.00043 -0.00024 -0.00067 -0.92935 D42 2.23792 -0.00002 -0.00025 0.00000 -0.00025 2.23768 D43 3.09615 -0.00001 -0.00019 -0.00050 -0.00069 3.09546 D44 -0.02043 0.00000 0.00000 -0.00026 -0.00026 -0.02070 D45 1.10957 0.00001 -0.00004 -0.00030 -0.00035 1.10923 D46 -2.00701 0.00001 0.00014 -0.00006 0.00008 -2.00693 D47 1.00158 -0.00005 -0.00032 -0.00092 -0.00124 1.00034 D48 -1.03970 -0.00002 -0.00023 -0.00085 -0.00108 -1.04078 D49 3.12523 -0.00002 -0.00014 -0.00100 -0.00114 3.12409 D50 0.05865 -0.00002 0.00019 0.00088 0.00108 0.05973 D51 -1.88448 -0.00007 -0.00058 0.00070 0.00012 -1.88436 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.015804 0.001800 NO RMS Displacement 0.004887 0.001200 NO Predicted change in Energy=-2.669188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120323 1.251593 1.565769 2 6 0 -0.424322 -0.170694 1.230142 3 6 0 0.800604 -0.846931 0.662924 4 6 0 1.431429 -0.055378 -0.422816 5 6 0 0.677430 1.240836 -0.709419 6 6 0 0.462976 1.975825 0.597190 7 1 0 0.752550 -2.592820 1.885693 8 1 0 -0.374181 1.618375 2.552745 9 1 0 -0.886667 -0.738027 2.057265 10 6 0 1.235100 -2.031848 1.099149 11 6 0 2.530050 -0.398680 -1.095780 12 1 0 1.116942 1.855221 -1.520548 13 1 0 0.757134 3.011885 0.669801 14 1 0 3.079508 -1.312551 -0.912274 15 8 0 -1.724669 -1.423600 -0.769737 16 8 0 -0.631186 0.905009 -1.219296 17 16 0 -1.606180 -0.077079 -0.228987 18 1 0 2.097345 -2.537585 0.688487 19 1 0 2.956498 0.199492 -1.888840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492636 0.000000 3 C 2.463136 1.509794 0.000000 4 C 2.840876 2.487846 1.484361 0.000000 5 C 2.411017 2.639730 2.501453 1.526703 0.000000 6 C 1.342719 2.407378 2.843635 2.470646 1.514406 7 H 3.955221 2.771546 2.132041 3.496956 4.630029 8 H 1.083095 2.225435 3.321035 3.862076 3.448207 9 H 2.188022 1.104428 2.191558 3.462712 3.743906 10 C 3.582721 2.496945 1.335330 2.502270 3.780525 11 C 4.102648 3.766989 2.506980 1.333306 2.503894 12 H 3.379429 3.747816 3.488445 2.225827 1.108408 13 H 2.161323 3.440732 3.859067 3.325145 2.246156 14 H 4.791081 4.262700 2.809174 2.129841 3.511540 15 O 3.896815 2.694474 2.960079 3.457360 3.587887 16 O 2.852662 2.683221 2.943139 2.410623 1.444033 17 S 2.682217 1.880055 2.679699 3.043863 2.680036 18 H 4.477226 3.500624 2.130845 2.799963 4.271623 19 H 4.744267 4.614654 3.500626 2.130733 2.769401 6 7 8 9 10 6 C 0.000000 7 H 4.755692 0.000000 8 H 2.157034 4.410061 0.000000 9 H 3.364275 2.481275 2.461863 0.000000 10 C 4.112125 1.079905 4.245803 2.663428 0.000000 11 C 3.574523 4.106450 5.080826 4.661630 3.026854 12 H 2.219691 5.614297 4.344106 4.851816 4.688931 13 H 1.079455 5.735079 2.601389 4.323075 5.084489 14 H 4.465214 3.857777 5.703039 4.987864 2.822243 15 O 4.267360 3.815101 4.702798 3.027242 3.552876 16 O 2.375595 4.877550 3.847497 3.674328 4.181308 17 S 3.029585 4.045297 3.482874 2.486261 3.695664 18 H 4.801080 1.801340 5.182268 3.743834 1.080686 19 H 3.943774 5.186665 5.730125 5.587540 4.107331 11 12 13 14 15 11 C 0.000000 12 H 2.693951 0.000000 13 H 4.229948 2.502991 0.000000 14 H 1.082007 3.775771 5.157241 0.000000 15 O 4.388553 4.403309 5.282532 4.807574 0.000000 16 O 3.421736 2.012363 3.151991 4.333715 2.611557 17 S 4.238296 3.580126 3.991838 4.893766 1.455874 18 H 2.818822 5.013758 5.709040 2.242273 4.239713 19 H 1.081024 2.502208 4.392426 1.804186 5.079384 16 17 18 19 16 O 0.000000 17 S 1.701712 0.000000 18 H 4.789152 4.540038 0.000000 19 H 3.717193 4.863089 3.856469 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 0.341293 -0.990546 1.702552 2 6 0 0.460303 0.396759 1.164794 3 6 0 -0.844907 0.829053 0.541075 4 6 0 -1.379547 -0.179823 -0.407427 5 6 0 -0.470146 -1.399922 -0.530604 6 6 0 -0.153749 -1.910874 0.859449 7 1 0 -1.007839 2.722359 1.507742 8 1 0 0.647600 -1.180060 2.723999 9 1 0 0.854031 1.128026 1.892798 10 6 0 -1.422078 2.000561 0.819550 11 6 0 -2.518259 -0.073799 -1.092848 12 1 0 -0.835145 -2.172315 -1.236828 13 1 0 -0.313984 -2.954719 1.082913 14 1 0 -3.177290 0.781575 -1.023914 15 8 0 1.575329 1.506400 -1.022808 16 8 0 0.781280 -0.979770 -1.115955 17 16 0 1.632448 0.245456 -0.297324 18 1 0 -2.344687 2.332447 0.365099 19 1 0 -2.872200 -0.826099 -1.783777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589906 1.1201678 0.9672849 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 352.8107792787 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001187 0.001067 -0.002382 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323570579337E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-08 -V/T= 0.9991 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 0.000076208 0.000089795 0.000002152 2 6 -0.000130509 -0.000044424 -0.000184936 3 6 0.000044157 0.000009732 0.000023234 4 6 -0.000006549 0.000047640 0.000050591 5 6 0.000018477 -0.000009406 -0.000001575 6 6 -0.000071947 0.000021785 0.000040877 7 1 0.000007319 0.000001575 0.000005659 8 1 0.000001406 -0.000007931 -0.000007399 9 1 -0.000035187 -0.000012748 -0.000020701 10 6 -0.000015236 -0.000014573 -0.000022686 11 6 -0.000090087 -0.000076462 -0.000104666 12 1 0.000025582 0.000007604 0.000012338 13 1 0.000006080 -0.000005639 0.000004585 14 1 0.000019157 0.000000952 0.000015103 15 8 0.000044552 0.000040982 -0.000003954 16 8 0.000061909 -0.000001539 -0.000074067 17 16 0.000009256 -0.000077549 0.000226487 18 1 0.000015592 0.000010026 0.000020443 19 1 0.000019820 0.000020179 0.000018515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226487 RMS 0.000056825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000185633 RMS 0.000027111 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.42D-06 DEPred=-2.67D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 5.0454D-01 7.3166D-02 Trust test= 1.28D+00 RLast= 2.44D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00379 0.01210 0.01284 0.01398 0.01768 Eigenvalues --- 0.01907 0.02078 0.02942 0.02958 0.02972 Eigenvalues --- 0.03280 0.04952 0.05275 0.05326 0.06999 Eigenvalues --- 0.07801 0.08419 0.10461 0.11243 0.12618 Eigenvalues --- 0.13508 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16012 0.18472 0.20727 0.23251 Eigenvalues --- 0.24998 0.25030 0.28357 0.28665 0.29797 Eigenvalues --- 0.31380 0.32229 0.32773 0.33206 0.34093 Eigenvalues --- 0.35618 0.35763 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37427 0.51627 0.58392 0.59007 Eigenvalues --- 0.92972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.60683257D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39157 -0.39033 -0.00123 Iteration 1 RMS(Cart)= 0.00395903 RMS(Int)= 0.00000374 Iteration 2 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82067 0.00009 0.00021 0.00012 0.00034 2.82101 R2 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R3 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R4 2.85310 0.00001 -0.00007 0.00005 -0.00003 2.85307 R5 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R6 3.55279 -0.00019 -0.00028 -0.00072 -0.00101 3.55178 R7 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R8 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52337 R9 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R10 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51957 R11 2.86181 0.00003 0.00010 0.00013 0.00023 2.86204 R12 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R13 2.72883 -0.00001 -0.00017 -0.00003 -0.00020 2.72862 R14 2.03987 0.00000 0.00000 -0.00002 -0.00002 2.03985 R15 2.04073 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R16 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R17 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04471 R18 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R19 2.75120 -0.00004 -0.00014 -0.00004 -0.00018 2.75103 R20 3.21577 0.00007 -0.00008 0.00029 0.00021 3.21598 A1 2.02665 0.00001 -0.00003 -0.00008 -0.00012 2.02654 A2 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A3 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A4 1.92413 -0.00001 -0.00072 -0.00044 -0.00117 1.92296 A5 1.98924 0.00001 0.00026 0.00001 0.00026 1.98951 A6 1.82874 0.00002 -0.00017 0.00029 0.00012 1.82886 A7 1.97243 0.00000 -0.00001 0.00006 0.00006 1.97249 A8 1.81393 0.00001 0.00104 0.00043 0.00147 1.81540 A9 1.92160 -0.00003 -0.00034 -0.00029 -0.00063 1.92097 A10 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A11 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A12 2.18201 0.00000 0.00005 0.00001 0.00006 2.18208 A13 1.96079 0.00001 0.00009 0.00011 0.00019 1.96098 A14 2.19206 -0.00001 -0.00002 -0.00008 -0.00010 2.19195 A15 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A16 1.89656 0.00002 -0.00007 0.00052 0.00044 1.89700 A17 1.99562 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A18 1.89272 -0.00004 0.00022 -0.00055 -0.00032 1.89240 A19 2.00261 0.00000 0.00013 -0.00014 -0.00002 2.00259 A20 1.86417 0.00000 -0.00018 -0.00008 -0.00026 1.86391 A21 1.80273 0.00002 -0.00007 0.00027 0.00020 1.80293 A22 2.00658 -0.00001 -0.00002 0.00003 0.00001 2.00658 A23 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19881 A24 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A25 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A26 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A27 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A28 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A29 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A30 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A31 2.03527 -0.00002 -0.00003 -0.00026 -0.00028 2.03499 A32 1.86855 -0.00003 0.00044 -0.00005 0.00040 1.86895 A33 1.69131 0.00001 0.00009 0.00013 0.00021 1.69152 A34 1.94362 -0.00003 -0.00055 -0.00054 -0.00110 1.94253 D1 0.88391 0.00001 0.00050 0.00047 0.00096 0.88487 D2 3.12347 0.00001 0.00008 0.00018 0.00026 3.12373 D3 -1.05802 -0.00001 -0.00031 0.00002 -0.00029 -1.05832 D4 -2.25166 0.00000 0.00067 0.00065 0.00132 -2.25035 D5 -0.01210 0.00000 0.00026 0.00036 0.00062 -0.01148 D6 2.08959 -0.00001 -0.00013 0.00020 0.00007 2.08965 D7 0.03581 -0.00002 0.00044 0.00012 0.00056 0.03637 D8 -3.13326 0.00000 0.00025 0.00040 0.00065 -3.13261 D9 -3.11225 -0.00001 0.00025 -0.00007 0.00018 -3.11207 D10 0.00186 0.00000 0.00006 0.00020 0.00027 0.00213 D11 -0.86617 -0.00001 -0.00192 -0.00210 -0.00402 -0.87019 D12 2.28776 0.00000 -0.00316 -0.00217 -0.00533 2.28243 D13 -3.11489 -0.00002 -0.00166 -0.00179 -0.00345 -3.11834 D14 0.03904 -0.00001 -0.00289 -0.00187 -0.00476 0.03428 D15 1.08537 0.00001 -0.00190 -0.00174 -0.00364 1.08173 D16 -2.04388 0.00002 -0.00314 -0.00181 -0.00495 -2.04883 D17 2.94494 -0.00003 -0.00058 -0.00100 -0.00158 2.94336 D18 0.93964 0.00000 -0.00014 -0.00045 -0.00059 0.93905 D19 0.92504 -0.00003 -0.00014 -0.00080 -0.00094 0.92411 D20 -1.08026 0.00000 0.00030 -0.00025 0.00005 -1.08020 D21 -1.19220 -0.00002 -0.00057 -0.00097 -0.00154 -1.19374 D22 3.08568 0.00001 -0.00012 -0.00042 -0.00055 3.08514 D23 -0.01100 0.00003 0.00217 0.00276 0.00494 -0.00606 D24 3.12976 0.00004 0.00238 0.00394 0.00631 3.13608 D25 3.11790 0.00002 0.00344 0.00284 0.00629 3.12419 D26 -0.02452 0.00003 0.00365 0.00401 0.00766 -0.01686 D27 -0.00382 -0.00001 0.00113 -0.00059 0.00054 -0.00328 D28 3.11784 0.00002 0.00033 0.00137 0.00170 3.11954 D29 -3.13149 0.00000 -0.00026 -0.00068 -0.00094 -3.13242 D30 -0.00983 0.00003 -0.00107 0.00129 0.00022 -0.00961 D31 0.88618 -0.00002 -0.00118 -0.00204 -0.00322 0.88296 D32 -3.13476 -0.00001 -0.00109 -0.00186 -0.00295 -3.13771 D33 -1.13402 -0.00002 -0.00105 -0.00193 -0.00298 -1.13699 D34 -2.25461 -0.00003 -0.00137 -0.00316 -0.00454 -2.25915 D35 0.00763 -0.00002 -0.00129 -0.00298 -0.00427 0.00336 D36 2.00837 -0.00003 -0.00124 -0.00305 -0.00429 2.00408 D37 0.00365 -0.00002 0.00044 -0.00172 -0.00128 0.00237 D38 3.13075 0.00002 -0.00052 0.00081 0.00029 3.13104 D39 -3.13885 -0.00001 0.00066 -0.00044 0.00022 -3.13863 D40 -0.01175 0.00003 -0.00030 0.00209 0.00179 -0.00996 D41 -0.92935 0.00002 -0.00026 0.00043 0.00016 -0.92918 D42 2.23768 0.00001 -0.00010 0.00018 0.00008 2.23776 D43 3.09546 0.00001 -0.00027 0.00022 -0.00005 3.09541 D44 -0.02070 0.00000 -0.00010 -0.00003 -0.00014 -0.02083 D45 1.10923 -0.00001 -0.00014 0.00001 -0.00013 1.10910 D46 -2.00693 -0.00002 0.00003 -0.00024 -0.00021 -2.00714 D47 1.00034 0.00002 -0.00049 -0.00027 -0.00076 0.99958 D48 -1.04078 0.00000 -0.00042 -0.00056 -0.00098 -1.04176 D49 3.12409 0.00000 -0.00045 -0.00050 -0.00095 3.12314 D50 0.05973 -0.00002 0.00042 0.00072 0.00114 0.06086 D51 -1.88436 0.00001 0.00005 0.00086 0.00091 -1.88345 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012473 0.001800 NO RMS Displacement 0.003959 0.001200 NO Predicted change in Energy=-9.882108D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121575 1.250197 1.566217 2 6 0 -0.425838 -0.171712 1.228447 3 6 0 0.800779 -0.846716 0.663454 4 6 0 1.430696 -0.055869 -0.423318 5 6 0 0.678374 1.241678 -0.708278 6 6 0 0.463301 1.975164 0.599213 7 1 0 0.756698 -2.589351 1.890958 8 1 0 -0.376222 1.615843 2.553381 9 1 0 -0.889774 -0.739988 2.054031 10 6 0 1.238179 -2.029250 1.103163 11 6 0 2.526598 -0.401550 -1.099480 12 1 0 1.119191 1.856787 -1.518167 13 1 0 0.758397 3.010825 0.673538 14 1 0 3.074785 -1.316480 -0.917399 15 8 0 -1.722878 -1.421197 -0.775526 16 8 0 -0.630106 0.907763 -1.219455 17 16 0 -1.605834 -0.076025 -0.231368 18 1 0 2.102605 -2.533340 0.695087 19 1 0 2.952664 0.196265 -1.893033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492813 0.000000 3 C 2.462268 1.509780 0.000000 4 C 2.841409 2.487663 1.484355 0.000000 5 C 2.411082 2.639670 2.501604 1.526702 0.000000 6 C 1.342666 2.407401 2.842715 2.471137 1.514526 7 H 3.952082 2.771695 2.132015 3.496953 4.630221 8 H 1.083067 2.225594 3.319843 3.862682 3.448274 9 H 2.188363 1.104429 2.191590 3.462638 3.743854 10 C 3.580241 2.497017 1.335308 2.502287 3.780697 11 C 4.104514 3.766822 2.506903 1.333301 2.503831 12 H 3.379479 3.747774 3.488523 2.225755 1.108422 13 H 2.161258 3.440767 3.857787 3.325611 2.246263 14 H 4.793005 4.262571 2.809071 2.129856 3.511508 15 O 3.896702 2.694334 2.961341 3.454447 3.586285 16 O 2.852339 2.683135 2.944652 2.410254 1.443925 17 S 2.682015 1.879523 2.680757 3.042658 2.679812 18 H 4.474483 3.500683 2.130833 2.800027 4.271841 19 H 4.746380 4.614468 3.500578 2.130732 2.769283 6 7 8 9 10 6 C 0.000000 7 H 4.752840 0.000000 8 H 2.157008 4.405221 0.000000 9 H 3.364425 2.481453 2.462322 0.000000 10 C 4.109712 1.079889 4.242184 2.663556 0.000000 11 C 3.576524 4.106306 5.083270 4.661628 3.026726 12 H 2.219798 5.614418 4.344171 4.851782 4.689010 13 H 1.079444 5.730976 2.601373 4.323289 5.081055 14 H 4.467088 3.857539 5.705636 4.987933 2.822027 15 O 4.266680 3.824006 4.703055 3.027293 3.559081 16 O 2.375381 4.881363 3.847094 3.673993 4.184625 17 S 3.029614 4.050017 3.482699 2.485284 3.699253 18 H 4.798241 1.801309 5.178181 3.743952 1.080678 19 H 3.946226 5.186571 5.732999 5.587505 4.107257 11 12 13 14 15 11 C 0.000000 12 H 2.693730 0.000000 13 H 4.232544 2.503107 0.000000 14 H 1.082016 3.775566 5.159680 0.000000 15 O 4.382086 4.401597 5.281982 4.800903 0.000000 16 O 3.419572 2.012440 3.151861 4.331826 2.610609 17 S 4.235160 3.580137 3.992128 4.890559 1.455780 18 H 2.818647 5.013862 5.704833 2.241873 4.246633 19 H 1.081036 2.501896 4.395889 1.804209 5.072050 16 17 18 19 16 O 0.000000 17 S 1.701823 0.000000 18 H 4.793159 4.544143 0.000000 19 H 3.714320 4.859545 3.856385 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 0.344612 -0.986272 1.704253 2 6 0 0.458394 0.400731 1.164098 3 6 0 -0.849409 0.825814 0.540885 4 6 0 -1.377417 -0.185123 -0.409128 5 6 0 -0.463839 -1.402445 -0.528800 6 6 0 -0.146597 -1.909811 0.862504 7 1 0 -1.025658 2.715663 1.511911 8 1 0 0.651027 -1.172812 2.726187 9 1 0 0.849285 1.134926 1.890683 10 6 0 -1.434774 1.992584 0.822026 11 6 0 -2.513303 -0.082234 -1.099685 12 1 0 -0.825593 -2.177420 -1.233886 13 1 0 -0.303400 -2.953777 1.087779 14 1 0 -3.175162 0.771186 -1.033525 15 8 0 1.568503 1.510275 -1.025880 16 8 0 0.786576 -0.978936 -1.113627 17 16 0 1.631602 0.251841 -0.296731 18 1 0 -2.360186 2.318622 0.369061 19 1 0 -2.862589 -0.836027 -1.791375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584576 1.1196930 0.9681544 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 352.8158443904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000413 0.000468 -0.002136 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323582887580E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9991 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 0.000032420 0.000028019 0.000038032 2 6 -0.000092356 0.000026964 -0.000078363 3 6 0.000027933 -0.000011348 -0.000021719 4 6 -0.000015618 0.000027560 0.000015327 5 6 0.000036107 0.000028042 0.000053550 6 6 -0.000020575 0.000013154 -0.000027609 7 1 -0.000009495 -0.000011673 -0.000008417 8 1 -0.000003395 -0.000010517 -0.000000080 9 1 -0.000009362 -0.000004109 0.000018932 10 6 0.000008408 -0.000001665 0.000017286 11 6 0.000006150 -0.000013099 -0.000021565 12 1 0.000017751 0.000011792 0.000024690 13 1 -0.000001799 0.000002424 -0.000005721 14 1 -0.000006658 -0.000018297 -0.000014093 15 8 0.000011920 -0.000079616 -0.000014067 16 8 0.000020237 0.000018026 -0.000099031 17 16 0.000002290 -0.000001493 0.000131486 18 1 -0.000000335 -0.000003685 -0.000000987 19 1 -0.000003622 -0.000000481 -0.000007653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131486 RMS 0.000033984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086145 RMS 0.000021690 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.23D-06 DEPred=-9.88D-07 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 5.0454D-01 5.9706D-02 Trust test= 1.25D+00 RLast= 1.99D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00268 0.01207 0.01291 0.01378 0.01767 Eigenvalues --- 0.01914 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03581 0.04958 0.05272 0.05338 0.06944 Eigenvalues --- 0.07973 0.08377 0.10616 0.11391 0.12933 Eigenvalues --- 0.14084 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16051 0.18219 0.20717 0.22108 Eigenvalues --- 0.25007 0.25044 0.28275 0.28635 0.29772 Eigenvalues --- 0.31232 0.32366 0.32781 0.33252 0.33748 Eigenvalues --- 0.35618 0.35752 0.35871 0.35909 0.35999 Eigenvalues --- 0.36060 0.37565 0.51919 0.58387 0.59044 Eigenvalues --- 0.94217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.29249458D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37389 -0.25241 -0.27643 0.15495 Iteration 1 RMS(Cart)= 0.00243107 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82101 0.00004 0.00023 -0.00008 0.00015 2.82115 R2 2.53727 0.00002 -0.00004 0.00001 -0.00003 2.53724 R3 2.04670 0.00000 -0.00001 -0.00002 -0.00003 2.04667 R4 2.85307 0.00004 -0.00005 0.00018 0.00013 2.85320 R5 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R6 3.55178 -0.00009 -0.00067 0.00006 -0.00062 3.55117 R7 2.80502 0.00001 0.00004 -0.00002 0.00002 2.80504 R8 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R9 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R10 2.51957 0.00003 0.00004 -0.00001 0.00004 2.51961 R11 2.86204 0.00000 0.00013 -0.00013 0.00001 2.86205 R12 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R13 2.72862 0.00004 -0.00011 0.00018 0.00007 2.72870 R14 2.03985 0.00000 0.00000 0.00000 0.00000 2.03985 R15 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R16 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R17 2.04471 0.00001 0.00002 0.00001 0.00003 2.04475 R18 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R19 2.75103 0.00008 -0.00008 0.00012 0.00004 2.75107 R20 3.21598 0.00008 0.00011 0.00031 0.00042 3.21640 A1 2.02654 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A2 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A3 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A4 1.92296 0.00001 -0.00031 -0.00015 -0.00046 1.92251 A5 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A6 1.82886 0.00004 0.00012 0.00027 0.00039 1.82925 A7 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A8 1.81540 -0.00003 0.00034 -0.00001 0.00033 1.81573 A9 1.92097 -0.00001 -0.00039 0.00023 -0.00016 1.92082 A10 1.96120 0.00000 -0.00009 -0.00006 -0.00014 1.96106 A11 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A12 2.18208 0.00001 0.00004 0.00004 0.00009 2.18217 A13 1.96098 0.00000 0.00008 0.00000 0.00008 1.96106 A14 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A15 2.13026 0.00000 -0.00006 0.00003 -0.00003 2.13023 A16 1.89700 0.00003 0.00026 0.00033 0.00059 1.89759 A17 1.99550 0.00000 -0.00004 -0.00004 -0.00008 1.99542 A18 1.89240 -0.00005 -0.00029 -0.00029 -0.00058 1.89181 A19 2.00259 -0.00002 0.00004 -0.00031 -0.00027 2.00232 A20 1.86391 0.00002 -0.00010 0.00008 -0.00002 1.86390 A21 1.80293 0.00001 0.00008 0.00021 0.00029 1.80322 A22 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A23 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A24 2.07748 0.00000 0.00002 -0.00009 -0.00006 2.07741 A25 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A26 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A27 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A28 2.15354 0.00000 0.00002 -0.00001 0.00002 2.15356 A29 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A30 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97302 A31 2.03499 -0.00003 -0.00010 -0.00024 -0.00035 2.03464 A32 1.86895 -0.00004 -0.00009 0.00007 -0.00001 1.86894 A33 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A34 1.94253 0.00001 -0.00045 0.00006 -0.00040 1.94213 D1 0.88487 -0.00001 0.00028 0.00027 0.00056 0.88543 D2 3.12373 0.00000 0.00024 -0.00009 0.00015 3.12388 D3 -1.05832 0.00001 -0.00003 0.00021 0.00018 -1.05813 D4 -2.25035 -0.00001 0.00032 0.00019 0.00051 -2.24983 D5 -0.01148 0.00000 0.00028 -0.00018 0.00010 -0.01138 D6 2.08965 0.00000 0.00001 0.00013 0.00014 2.08979 D7 0.03637 -0.00001 0.00013 -0.00013 0.00000 0.03637 D8 -3.13261 -0.00001 0.00020 -0.00015 0.00005 -3.13256 D9 -3.11207 -0.00001 0.00009 -0.00005 0.00004 -3.11203 D10 0.00213 0.00000 0.00016 -0.00006 0.00010 0.00223 D11 -0.87019 0.00001 -0.00127 -0.00084 -0.00211 -0.87230 D12 2.28243 0.00001 -0.00101 -0.00103 -0.00204 2.28039 D13 -3.11834 0.00001 -0.00133 -0.00033 -0.00167 -3.12001 D14 0.03428 0.00001 -0.00107 -0.00053 -0.00160 0.03268 D15 1.08173 0.00004 -0.00109 -0.00060 -0.00170 1.08004 D16 -2.04883 0.00004 -0.00083 -0.00079 -0.00162 -2.05046 D17 2.94336 0.00000 -0.00076 -0.00019 -0.00096 2.94240 D18 0.93905 -0.00001 -0.00029 -0.00029 -0.00058 0.93847 D19 0.92411 -0.00001 -0.00061 -0.00013 -0.00074 0.92336 D20 -1.08020 -0.00002 -0.00014 -0.00023 -0.00037 -1.08057 D21 -1.19374 0.00000 -0.00064 -0.00024 -0.00088 -1.19462 D22 3.08514 0.00000 -0.00017 -0.00034 -0.00051 3.08463 D23 -0.00606 0.00001 0.00166 0.00114 0.00280 -0.00326 D24 3.13608 0.00002 0.00317 0.00165 0.00482 3.14090 D25 3.12419 0.00001 0.00139 0.00133 0.00272 3.12691 D26 -0.01686 0.00002 0.00290 0.00184 0.00475 -0.01211 D27 -0.00328 0.00001 0.00004 0.00041 0.00045 -0.00283 D28 3.11954 0.00000 -0.00004 0.00024 0.00021 3.11974 D29 -3.13242 0.00001 0.00034 0.00020 0.00054 -3.13188 D30 -0.00961 0.00000 0.00026 0.00003 0.00029 -0.00932 D31 0.88296 -0.00002 -0.00115 -0.00092 -0.00208 0.88089 D32 -3.13771 -0.00001 -0.00091 -0.00109 -0.00200 -3.13971 D33 -1.13699 -0.00003 -0.00102 -0.00104 -0.00206 -1.13906 D34 -2.25915 -0.00002 -0.00261 -0.00141 -0.00402 -2.26317 D35 0.00336 -0.00002 -0.00236 -0.00158 -0.00394 -0.00058 D36 2.00408 -0.00004 -0.00248 -0.00153 -0.00400 2.00007 D37 0.00237 0.00001 -0.00080 0.00034 -0.00046 0.00191 D38 3.13104 -0.00001 -0.00059 -0.00048 -0.00107 3.12997 D39 -3.13863 0.00002 0.00086 0.00089 0.00175 -3.13688 D40 -0.00996 0.00000 0.00106 0.00008 0.00114 -0.00882 D41 -0.92918 0.00002 0.00019 0.00033 0.00052 -0.92867 D42 2.23776 0.00001 0.00012 0.00034 0.00046 2.23822 D43 3.09541 0.00001 -0.00001 0.00034 0.00033 3.09574 D44 -0.02083 0.00000 -0.00008 0.00035 0.00027 -0.02056 D45 1.10910 -0.00001 -0.00007 0.00019 0.00013 1.10923 D46 -2.00714 -0.00002 -0.00014 0.00021 0.00007 -2.00707 D47 0.99958 0.00003 -0.00028 0.00002 -0.00026 0.99931 D48 -1.04176 0.00001 -0.00039 -0.00026 -0.00065 -1.04241 D49 3.12314 0.00001 -0.00042 -0.00005 -0.00047 3.12267 D50 0.06086 0.00000 0.00046 0.00034 0.00081 0.06167 D51 -1.88345 0.00003 0.00064 0.00022 0.00086 -1.88259 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.007639 0.001800 NO RMS Displacement 0.002431 0.001200 NO Predicted change in Energy=-3.418632D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122572 1.249860 1.566672 2 6 0 -0.426512 -0.171931 1.227775 3 6 0 0.801240 -0.846224 0.664220 4 6 0 1.430759 -0.055730 -0.423054 5 6 0 0.679318 1.242533 -0.707171 6 6 0 0.463110 1.975303 0.600539 7 1 0 0.758172 -2.587845 1.893204 8 1 0 -0.378140 1.614869 2.553816 9 1 0 -0.891298 -0.740640 2.052640 10 6 0 1.239709 -2.027811 1.105397 11 6 0 2.524486 -0.403334 -1.101786 12 1 0 1.121129 1.858237 -1.516057 13 1 0 0.758194 3.010910 0.675633 14 1 0 3.071137 -1.319545 -0.921441 15 8 0 -1.719945 -1.421016 -0.778412 16 8 0 -0.628767 0.909029 -1.219735 17 16 0 -1.604816 -0.076168 -0.232983 18 1 0 2.105048 -2.531267 0.698477 19 1 0 2.949786 0.193814 -1.896265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492890 0.000000 3 C 2.461994 1.509848 0.000000 4 C 2.841904 2.487609 1.484365 0.000000 5 C 2.411108 2.639618 2.501696 1.526720 0.000000 6 C 1.342648 2.407378 2.842429 2.471677 1.514531 7 H 3.950989 2.771807 2.132018 3.497003 4.630331 8 H 1.083052 2.225619 3.319411 3.863260 3.448317 9 H 2.188423 1.104472 2.191699 3.462675 3.743844 10 C 3.579346 2.497111 1.335306 2.502352 3.780819 11 C 4.106170 3.766801 2.506891 1.333320 2.503845 12 H 3.379368 3.747717 3.488559 2.225713 1.108415 13 H 2.161248 3.440765 3.857391 3.326220 2.246225 14 H 4.795031 4.262592 2.809054 2.129895 3.511545 15 O 3.896742 2.694061 2.961071 3.452133 3.585530 16 O 2.852448 2.683222 2.945355 2.409795 1.443964 17 S 2.682192 1.879197 2.680870 3.041589 2.679756 18 H 4.473587 3.500774 2.130835 2.800139 4.272016 19 H 4.748320 4.614410 3.500572 2.130742 2.769256 6 7 8 9 10 6 C 0.000000 7 H 4.751880 0.000000 8 H 2.157060 4.403455 0.000000 9 H 3.364427 2.481600 2.462301 0.000000 10 C 4.108882 1.079887 4.240810 2.663696 0.000000 11 C 3.578421 4.106327 5.085451 4.661734 3.026753 12 H 2.219610 5.614485 4.344065 4.851765 4.689078 13 H 1.079442 5.729619 2.601492 4.323320 5.079888 14 H 4.469256 3.857541 5.708389 4.988104 2.822027 15 O 4.266406 3.826236 4.703273 3.027280 3.560405 16 O 2.375402 4.882838 3.847169 3.674067 4.185985 17 S 3.029787 4.051284 3.482899 2.484895 3.700202 18 H 4.797367 1.801291 5.176770 3.744088 1.080677 19 H 3.948581 5.186605 5.735653 5.587574 4.107304 11 12 13 14 15 11 C 0.000000 12 H 2.693647 0.000000 13 H 4.235099 2.502774 0.000000 14 H 1.082032 3.775500 5.162672 0.000000 15 O 4.376693 4.401059 5.281798 4.794290 0.000000 16 O 3.417486 2.012695 3.151823 4.329528 2.610468 17 S 4.232374 3.580360 3.992424 4.887176 1.455804 18 H 2.818683 5.013981 5.703531 2.241815 4.247873 19 H 1.081046 2.501769 4.399291 1.804234 5.065931 16 17 18 19 16 O 0.000000 17 S 1.702046 0.000000 18 H 4.794676 4.545131 0.000000 19 H 3.711505 4.856315 3.856466 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 0.347962 -0.985629 1.704478 2 6 0 0.458069 0.401661 1.164083 3 6 0 -0.851635 0.823128 0.542246 4 6 0 -1.376413 -0.188263 -0.409087 5 6 0 -0.460467 -1.403880 -0.528223 6 6 0 -0.141350 -1.910373 0.862976 7 1 0 -1.033878 2.711031 1.515957 8 1 0 0.655351 -1.171244 2.726270 9 1 0 0.847632 1.136857 1.890434 10 6 0 -1.440992 1.987375 0.825495 11 6 0 -2.510450 -0.086056 -1.102814 12 1 0 -0.820916 -2.179933 -1.232781 13 1 0 -0.295552 -2.954704 1.088340 14 1 0 -3.173162 0.766848 -1.038301 15 8 0 1.562515 1.514143 -1.026932 16 8 0 0.788708 -0.977489 -1.113702 17 16 0 1.630451 0.256194 -0.297335 18 1 0 -2.367899 2.310740 0.373677 19 1 0 -2.856924 -0.839706 -1.796088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576698 1.1198703 0.9688649 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 352.8224692819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000193 -0.000035 -0.001295 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323587812811E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9991 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 -0.000005313 -0.000001489 0.000018394 2 6 -0.000019459 0.000030659 -0.000001043 3 6 0.000009389 -0.000011277 -0.000029300 4 6 -0.000018472 0.000000504 -0.000014738 5 6 0.000036292 0.000025428 0.000061818 6 6 0.000000235 -0.000008194 -0.000031434 7 1 -0.000002067 -0.000003115 0.000000186 8 1 0.000000909 -0.000005207 0.000001442 9 1 0.000006572 -0.000000032 0.000015256 10 6 -0.000008749 0.000000544 0.000002667 11 6 -0.000012570 -0.000013663 -0.000017696 12 1 0.000003992 0.000004419 0.000011297 13 1 -0.000003353 0.000006132 -0.000003825 14 1 0.000001210 -0.000001309 0.000001828 15 8 -0.000002461 -0.000081466 -0.000011219 16 8 0.000003393 0.000012305 -0.000047229 17 16 0.000002179 0.000038705 0.000035720 18 1 0.000003630 0.000000928 0.000002383 19 1 0.000004643 0.000006127 0.000005491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081466 RMS 0.000020307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079654 RMS 0.000013289 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.93D-07 DEPred=-3.42D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.25D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00247 0.01182 0.01214 0.01297 0.01765 Eigenvalues --- 0.01904 0.02047 0.02919 0.02961 0.02967 Eigenvalues --- 0.03751 0.04961 0.05281 0.05394 0.06937 Eigenvalues --- 0.08022 0.08233 0.10619 0.11449 0.12228 Eigenvalues --- 0.13618 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17759 0.20635 0.21732 Eigenvalues --- 0.25011 0.25047 0.28145 0.28691 0.29757 Eigenvalues --- 0.31309 0.32189 0.32782 0.33180 0.33623 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36063 0.37609 0.51868 0.58402 0.59066 Eigenvalues --- 0.94153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.28485797D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.53635 -0.55074 -0.17395 0.23547 -0.04711 Iteration 1 RMS(Cart)= 0.00077363 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R2 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R3 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R4 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R5 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R6 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R7 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R8 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R9 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88505 R10 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R11 2.86205 -0.00002 -0.00005 -0.00006 -0.00012 2.86193 R12 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R13 2.72870 0.00002 0.00012 -0.00001 0.00011 2.72881 R14 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R15 2.04069 0.00000 0.00000 0.00001 0.00001 2.04070 R16 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R17 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R18 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R19 2.75107 0.00008 0.00008 0.00004 0.00013 2.75120 R20 3.21640 0.00003 0.00024 0.00003 0.00027 3.21667 A1 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A2 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A3 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18555 A4 1.92251 0.00001 0.00001 0.00004 0.00005 1.92256 A5 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A6 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A7 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A8 1.81573 -0.00003 -0.00018 -0.00008 -0.00026 1.81547 A9 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A10 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A11 2.13990 -0.00001 0.00001 -0.00006 -0.00005 2.13985 A12 2.18217 0.00001 0.00002 0.00006 0.00008 2.18225 A13 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A14 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A15 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A16 1.89759 0.00002 0.00031 0.00011 0.00041 1.89800 A17 1.99542 0.00000 -0.00003 0.00002 -0.00001 1.99541 A18 1.89181 -0.00003 -0.00034 -0.00010 -0.00044 1.89137 A19 2.00232 -0.00001 -0.00021 0.00002 -0.00018 2.00214 A20 1.86390 0.00001 0.00007 -0.00001 0.00006 1.86395 A21 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A22 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A23 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A24 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A25 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A26 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A27 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A28 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A29 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A30 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 A31 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 A32 1.86894 -0.00002 -0.00011 -0.00008 -0.00019 1.86875 A33 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A34 1.94213 0.00002 0.00003 0.00007 0.00010 1.94223 D1 0.88543 -0.00001 0.00012 -0.00011 0.00000 0.88543 D2 3.12388 -0.00001 0.00000 -0.00012 -0.00012 3.12376 D3 -1.05813 0.00001 0.00020 -0.00004 0.00016 -1.05798 D4 -2.24983 -0.00001 0.00005 -0.00004 0.00001 -2.24982 D5 -0.01138 0.00000 -0.00007 -0.00005 -0.00011 -0.01149 D6 2.08979 0.00001 0.00013 0.00003 0.00016 2.08996 D7 0.03637 -0.00001 -0.00015 0.00009 -0.00006 0.03631 D8 -3.13256 0.00000 -0.00007 -0.00010 -0.00017 -3.13272 D9 -3.11203 -0.00001 -0.00008 0.00002 -0.00007 -3.11210 D10 0.00223 0.00000 0.00001 -0.00018 -0.00017 0.00206 D11 -0.87230 0.00001 -0.00041 -0.00006 -0.00047 -0.87277 D12 2.28039 0.00000 -0.00010 -0.00033 -0.00043 2.27996 D13 -3.12001 0.00001 -0.00019 -0.00011 -0.00031 -3.12031 D14 0.03268 0.00000 0.00011 -0.00038 -0.00027 0.03242 D15 1.08004 0.00002 -0.00021 -0.00009 -0.00030 1.07974 D16 -2.05046 0.00002 0.00010 -0.00036 -0.00026 -2.05072 D17 2.94240 0.00001 -0.00021 -0.00002 -0.00023 2.94217 D18 0.93847 -0.00001 -0.00023 -0.00008 -0.00031 0.93816 D19 0.92336 0.00000 -0.00025 -0.00003 -0.00028 0.92309 D20 -1.08057 -0.00002 -0.00027 -0.00009 -0.00036 -1.08093 D21 -1.19462 0.00001 -0.00021 0.00006 -0.00015 -1.19476 D22 3.08463 0.00000 -0.00023 0.00000 -0.00022 3.08441 D23 -0.00326 0.00000 0.00065 0.00021 0.00086 -0.00240 D24 3.14090 0.00000 0.00133 0.00007 0.00140 -3.14089 D25 3.12691 0.00001 0.00034 0.00048 0.00082 3.12773 D26 -0.01211 0.00000 0.00102 0.00034 0.00136 -0.01075 D27 -0.00283 0.00001 -0.00015 0.00033 0.00018 -0.00265 D28 3.11974 0.00001 0.00017 0.00000 0.00017 3.11991 D29 -3.13188 0.00000 0.00019 0.00003 0.00022 -3.13166 D30 -0.00932 0.00000 0.00051 -0.00030 0.00021 -0.00911 D31 0.88089 -0.00001 -0.00063 -0.00020 -0.00083 0.88006 D32 -3.13971 -0.00001 -0.00067 -0.00006 -0.00073 -3.14044 D33 -1.13906 -0.00003 -0.00069 -0.00020 -0.00088 -1.13994 D34 -2.26317 -0.00001 -0.00128 -0.00007 -0.00135 -2.26452 D35 -0.00058 0.00000 -0.00132 0.00007 -0.00125 -0.00183 D36 2.00007 -0.00002 -0.00134 -0.00006 -0.00140 1.99867 D37 0.00191 0.00000 -0.00030 0.00008 -0.00022 0.00169 D38 3.12997 0.00001 -0.00016 0.00024 0.00007 3.13004 D39 -3.13688 0.00000 0.00044 -0.00007 0.00037 -3.13651 D40 -0.00882 0.00000 0.00058 0.00008 0.00066 -0.00816 D41 -0.92867 0.00001 0.00034 0.00004 0.00038 -0.92829 D42 2.23822 0.00001 0.00026 0.00022 0.00047 2.23869 D43 3.09574 0.00000 0.00028 -0.00010 0.00018 3.09593 D44 -0.02056 0.00000 0.00020 0.00008 0.00028 -0.02028 D45 1.10923 0.00000 0.00013 -0.00003 0.00010 1.10932 D46 -2.00707 -0.00001 0.00005 0.00015 0.00019 -2.00688 D47 0.99931 0.00002 0.00006 -0.00003 0.00003 0.99934 D48 -1.04241 0.00000 -0.00016 -0.00010 -0.00026 -1.04267 D49 3.12267 0.00000 -0.00005 -0.00009 -0.00014 3.12253 D50 0.06167 0.00000 0.00024 0.00011 0.00036 0.06203 D51 -1.88259 0.00002 0.00034 0.00018 0.00052 -1.88208 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002785 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-7.364920D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122916 1.249902 1.566855 2 6 0 -0.426636 -0.171859 1.227680 3 6 0 0.801329 -0.846062 0.664382 4 6 0 1.430735 -0.055692 -0.423044 5 6 0 0.679714 1.242895 -0.706715 6 6 0 0.462992 1.975467 0.600951 7 1 0 0.758303 -2.587453 1.893709 8 1 0 -0.378814 1.614723 2.553979 9 1 0 -0.891517 -0.740652 2.052469 10 6 0 1.239933 -2.027465 1.105919 11 6 0 2.523726 -0.403945 -1.102637 12 1 0 1.121885 1.858848 -1.515198 13 1 0 0.757860 3.011136 0.676170 14 1 0 3.069878 -1.320568 -0.922840 15 8 0 -1.718471 -1.421477 -0.778937 16 8 0 -0.628182 0.909349 -1.219902 17 16 0 -1.604266 -0.076459 -0.233550 18 1 0 2.105488 -2.530822 0.699332 19 1 0 2.948994 0.193176 -1.897157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.462062 1.509885 0.000000 4 C 2.842200 2.487611 1.484362 0.000000 5 C 2.411096 2.639587 2.501687 1.526705 0.000000 6 C 1.342648 2.407329 2.842450 2.471983 1.514470 7 H 3.950781 2.771781 2.132027 3.497044 4.630329 8 H 1.083048 2.225585 3.319454 3.863602 3.448313 9 H 2.188349 1.104499 2.191717 3.462684 3.743837 10 C 3.579239 2.497108 1.335305 2.502402 3.780838 11 C 4.106836 3.766812 2.506885 1.333325 2.503839 12 H 3.379260 3.747675 3.488533 2.225681 1.108404 13 H 2.161257 3.440734 3.857461 3.326630 2.246142 14 H 4.795813 4.262613 2.809046 2.129905 3.511542 15 O 3.896768 2.693863 2.960349 3.451017 3.585440 16 O 2.852592 2.683335 2.945419 2.409445 1.444024 17 S 2.682366 1.879124 2.680570 3.040981 2.679766 18 H 4.473506 3.500787 2.130838 2.800230 4.272088 19 H 4.748966 4.614405 3.500566 2.130741 2.769241 6 7 8 9 10 6 C 0.000000 7 H 4.751702 0.000000 8 H 2.157103 4.403098 0.000000 9 H 3.364357 2.481489 2.462147 0.000000 10 C 4.108782 1.079892 4.240607 2.663629 0.000000 11 C 3.579167 4.106399 5.086314 4.661753 3.026823 12 H 2.219420 5.614484 4.343950 4.851745 4.689096 13 H 1.079452 5.729450 2.601570 4.323258 5.079821 14 H 4.470082 3.857632 5.709437 4.988127 2.822103 15 O 4.266392 3.825826 4.703352 3.027249 3.559783 16 O 2.375452 4.883087 3.847326 3.674269 4.186188 17 S 3.029909 4.051179 3.483123 2.484963 3.700009 18 H 4.797303 1.801291 5.176583 3.744026 1.080679 19 H 3.949343 5.186684 5.736525 5.587585 4.107384 11 12 13 14 15 11 C 0.000000 12 H 2.693621 0.000000 13 H 4.236179 2.502474 0.000000 14 H 1.082038 3.775480 5.163905 0.000000 15 O 4.374515 4.401163 5.281819 4.791573 0.000000 16 O 3.416579 2.012830 3.151779 4.328558 2.610733 17 S 4.231178 3.580494 3.992552 4.885749 1.455872 18 H 2.818798 5.014063 5.703503 2.241920 4.247186 19 H 1.081050 2.501736 4.400452 1.804253 5.063867 16 17 18 19 16 O 0.000000 17 S 1.702189 0.000000 18 H 4.794913 4.544936 0.000000 19 H 3.710494 4.855149 3.856608 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 0.349391 -0.986058 1.704309 2 6 0 0.458297 0.401430 1.164211 3 6 0 -0.851959 0.822207 0.542979 4 6 0 -1.376085 -0.189022 -0.408880 5 6 0 -0.459720 -1.404293 -0.528134 6 6 0 -0.139615 -1.910895 0.862732 7 1 0 -1.035344 2.709402 1.517867 8 1 0 0.657328 -1.171669 2.725933 9 1 0 0.847544 1.136668 1.890729 10 6 0 -1.442158 1.985797 0.827168 11 6 0 -2.509636 -0.086667 -1.103388 12 1 0 -0.820061 -2.180528 -1.232529 13 1 0 -0.292875 -2.955437 1.087809 14 1 0 -3.172469 0.766164 -1.039054 15 8 0 1.560084 1.515805 -1.026937 16 8 0 0.788905 -0.976903 -1.114206 17 16 0 1.629880 0.257548 -0.297910 18 1 0 -2.369535 2.308656 0.375943 19 1 0 -2.855668 -0.840235 -1.796978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572621 1.1201246 0.9691569 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 352.8268283835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000193 -0.000128 -0.000361 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323588812674E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9991 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 -0.000003609 -0.000006925 0.000001635 2 6 0.000001830 0.000008622 0.000015796 3 6 0.000008756 -0.000005718 -0.000013575 4 6 0.000002504 -0.000003394 0.000001017 5 6 0.000015787 0.000003739 0.000016725 6 6 -0.000001572 -0.000006343 -0.000008015 7 1 0.000001500 0.000001300 0.000001396 8 1 0.000000853 0.000000527 -0.000000476 9 1 0.000002385 0.000000555 0.000000819 10 6 -0.000003895 0.000002392 -0.000001035 11 6 0.000002553 0.000000424 0.000005099 12 1 0.000000793 0.000001367 -0.000002750 13 1 -0.000000983 0.000003427 0.000001092 14 1 -0.000003269 -0.000001192 -0.000002016 15 8 -0.000002783 -0.000025790 -0.000002091 16 8 -0.000019384 -0.000001629 0.000000473 17 16 -0.000001269 0.000027974 -0.000014295 18 1 0.000000718 0.000000673 0.000000257 19 1 -0.000000914 -0.000000009 -0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027974 RMS 0.000007845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024828 RMS 0.000003963 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.00D-07 DEPred=-7.36D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.06D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00239 0.01197 0.01228 0.01322 0.01762 Eigenvalues --- 0.01897 0.02055 0.02898 0.02955 0.02994 Eigenvalues --- 0.03854 0.04960 0.05279 0.05323 0.07017 Eigenvalues --- 0.07157 0.08247 0.10000 0.11240 0.11811 Eigenvalues --- 0.13323 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17899 0.20684 0.22400 Eigenvalues --- 0.24955 0.25056 0.28108 0.28695 0.29817 Eigenvalues --- 0.31375 0.31940 0.32793 0.33195 0.33904 Eigenvalues --- 0.35619 0.35752 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37631 0.51679 0.58425 0.59216 Eigenvalues --- 0.91268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.12030791D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09802 -0.09046 -0.03517 0.03149 -0.00388 Iteration 1 RMS(Cart)= 0.00008238 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R2 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R5 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R6 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R8 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R9 2.88505 0.00000 0.00000 0.00001 0.00000 2.88506 R10 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R11 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R12 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R13 2.72881 0.00002 0.00002 0.00004 0.00006 2.72887 R14 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R15 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R16 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R17 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 R20 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 A1 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A2 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A3 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18555 A4 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A5 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A6 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A7 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A8 1.81547 0.00000 -0.00005 0.00001 -0.00004 1.81543 A9 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A10 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A11 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A12 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A13 1.96106 0.00000 0.00000 0.00000 -0.00001 1.96106 A14 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A15 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A16 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A17 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A18 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A19 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A20 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A21 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A22 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A23 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A24 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A25 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A26 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A31 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 A32 1.86875 -0.00001 -0.00003 -0.00004 -0.00007 1.86868 A33 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A34 1.94223 0.00001 0.00003 0.00004 0.00007 1.94231 D1 0.88543 0.00000 -0.00002 0.00001 -0.00001 0.88542 D2 3.12376 0.00000 -0.00002 0.00000 -0.00002 3.12374 D3 -1.05798 0.00000 0.00002 0.00000 0.00002 -1.05796 D4 -2.24982 0.00000 -0.00002 0.00000 -0.00003 -2.24985 D5 -0.01149 0.00000 -0.00002 -0.00001 -0.00003 -0.01152 D6 2.08996 0.00000 0.00001 -0.00001 0.00001 2.08996 D7 0.03631 0.00000 -0.00002 -0.00002 -0.00004 0.03627 D8 -3.13272 0.00000 -0.00003 -0.00002 -0.00005 -3.13278 D9 -3.11210 0.00000 -0.00001 -0.00001 -0.00002 -3.11212 D10 0.00206 0.00000 -0.00002 -0.00001 -0.00004 0.00202 D11 -0.87277 0.00000 0.00003 -0.00002 0.00001 -0.87276 D12 2.27996 0.00000 0.00006 -0.00012 -0.00006 2.27990 D13 -3.12031 0.00000 0.00004 -0.00002 0.00002 -3.12029 D14 0.03242 0.00000 0.00006 -0.00011 -0.00005 0.03237 D15 1.07974 0.00000 0.00004 -0.00002 0.00002 1.07976 D16 -2.05072 0.00000 0.00007 -0.00012 -0.00005 -2.05077 D17 2.94217 0.00000 0.00001 0.00004 0.00005 2.94222 D18 0.93816 0.00000 -0.00002 0.00001 -0.00001 0.93815 D19 0.92309 0.00000 -0.00001 0.00004 0.00003 0.92312 D20 -1.08093 0.00000 -0.00004 0.00001 -0.00003 -1.08096 D21 -1.19476 0.00000 0.00002 0.00004 0.00005 -1.19471 D22 3.08441 0.00000 -0.00001 0.00001 -0.00001 3.08440 D23 -0.00240 0.00000 -0.00001 0.00003 0.00002 -0.00238 D24 -3.14089 0.00000 0.00002 0.00008 0.00011 -3.14078 D25 3.12773 0.00000 -0.00004 0.00013 0.00009 3.12782 D26 -0.01075 0.00000 -0.00001 0.00018 0.00018 -0.01057 D27 -0.00265 0.00000 0.00002 -0.00004 -0.00002 -0.00267 D28 3.11991 0.00000 -0.00003 0.00010 0.00008 3.11999 D29 -3.13166 0.00000 0.00005 -0.00015 -0.00010 -3.13176 D30 -0.00911 0.00000 0.00001 -0.00001 0.00000 -0.00911 D31 0.88006 0.00000 -0.00002 -0.00004 -0.00006 0.88000 D32 -3.14044 0.00000 -0.00002 -0.00001 -0.00002 -3.14046 D33 -1.13994 0.00000 -0.00003 -0.00002 -0.00005 -1.13999 D34 -2.26452 0.00000 -0.00005 -0.00009 -0.00014 -2.26466 D35 -0.00183 0.00000 -0.00005 -0.00006 -0.00010 -0.00194 D36 1.99867 0.00000 -0.00006 -0.00007 -0.00013 1.99854 D37 0.00169 0.00000 0.00001 0.00006 0.00007 0.00176 D38 3.13004 0.00000 -0.00001 -0.00002 -0.00004 3.13000 D39 -3.13651 0.00000 0.00005 0.00012 0.00017 -3.13634 D40 -0.00816 0.00000 0.00002 0.00003 0.00005 -0.00810 D41 -0.92829 0.00000 0.00003 0.00003 0.00006 -0.92823 D42 2.23869 0.00000 0.00005 0.00003 0.00008 2.23877 D43 3.09593 0.00000 0.00002 0.00000 0.00002 3.09595 D44 -0.02028 0.00000 0.00003 0.00000 0.00004 -0.02024 D45 1.10932 0.00000 0.00001 0.00003 0.00004 1.10936 D46 -2.00688 0.00000 0.00003 0.00003 0.00006 -2.00682 D47 0.99934 0.00000 0.00002 0.00000 0.00001 0.99936 D48 -1.04267 0.00000 -0.00001 -0.00002 -0.00002 -1.04269 D49 3.12253 0.00000 0.00000 -0.00001 -0.00001 3.12252 D50 0.06203 0.00000 0.00001 0.00001 0.00002 0.06205 D51 -1.88208 0.00001 0.00003 0.00005 0.00008 -1.88200 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000322 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-4.134992D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5145 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,16) 1.444 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0799 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,14) 1.082 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0811 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4559 -DE/DX = 0.0 ! ! R20 R(16,17) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6726 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1547 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.9799 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.822 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.0138 -DE/DX = 0.0 ! ! A8 A(3,2,17) 104.0188 -DE/DX = 0.0 ! ! A9 A(9,2,17) 110.0632 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3586 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.6044 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.0336 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3607 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.5855 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.0535 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7476 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.3285 -DE/DX = 0.0 ! ! A18 A(4,5,16) 108.3675 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.714 -DE/DX = 0.0 ! ! A20 A(6,5,16) 106.7967 -DE/DX = 0.0 ! ! A21 A(12,5,16) 103.3239 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9744 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.9837 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.0238 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6087 -DE/DX = 0.0 ! ! A26 A(3,10,18) 123.4198 -DE/DX = 0.0 ! ! A27 A(7,10,18) 112.9636 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.3897 -DE/DX = 0.0 ! ! A29 A(4,11,19) 123.5601 -DE/DX = 0.0 ! ! A30 A(14,11,19) 113.0464 -DE/DX = 0.0 ! ! A31 A(5,16,17) 116.5649 -DE/DX = 0.0 ! ! A32 A(2,17,15) 107.0713 -DE/DX = 0.0 ! ! A33 A(2,17,16) 96.9288 -DE/DX = 0.0 ! ! A34 A(15,17,16) 111.2816 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.7314 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 178.9784 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -60.6176 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -128.9054 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -0.6584 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) 119.7456 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -179.4918 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -178.3099 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.0059 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 130.6321 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -178.7808 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 1.8573 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 61.8645 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) -117.4974 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) 168.5742 -DE/DX = 0.0 ! ! D18 D(1,2,17,16) 53.7527 -DE/DX = 0.0 ! ! D19 D(3,2,17,15) 52.8889 -DE/DX = 0.0 ! ! D20 D(3,2,17,16) -61.9326 -DE/DX = 0.0 ! ! D21 D(9,2,17,15) -68.455 -DE/DX = 0.0 ! ! D22 D(9,2,17,16) 176.7235 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.1378 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -179.9597 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 179.2058 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) -0.6161 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -0.1517 -DE/DX = 0.0 ! ! D28 D(2,3,10,18) 178.7576 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) -179.431 -DE/DX = 0.0 ! ! D30 D(4,3,10,18) -0.5217 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 50.4235 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) -179.9341 -DE/DX = 0.0 ! ! D33 D(3,4,5,16) -65.3136 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -129.7474 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -0.105 -DE/DX = 0.0 ! ! D36 D(11,4,5,16) 114.5155 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) 0.097 -DE/DX = 0.0 ! ! D38 D(3,4,11,19) 179.3383 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) -179.7087 -DE/DX = 0.0 ! ! D40 D(5,4,11,19) -0.4674 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -53.1872 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) 128.2675 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) 177.3835 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) -1.1618 -DE/DX = 0.0 ! ! D45 D(16,5,6,1) 63.5596 -DE/DX = 0.0 ! ! D46 D(16,5,6,13) -114.9857 -DE/DX = 0.0 ! ! D47 D(4,5,16,17) 57.258 -DE/DX = 0.0 ! ! D48 D(6,5,16,17) -59.7406 -DE/DX = 0.0 ! ! D49 D(12,5,16,17) 178.9076 -DE/DX = 0.0 ! ! D50 D(5,16,17,2) 3.554 -DE/DX = 0.0 ! ! D51 D(5,16,17,15) -107.835 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122916 1.249902 1.566855 2 6 0 -0.426636 -0.171859 1.227680 3 6 0 0.801329 -0.846062 0.664382 4 6 0 1.430735 -0.055692 -0.423044 5 6 0 0.679714 1.242895 -0.706715 6 6 0 0.462992 1.975467 0.600951 7 1 0 0.758303 -2.587453 1.893709 8 1 0 -0.378814 1.614723 2.553979 9 1 0 -0.891517 -0.740652 2.052469 10 6 0 1.239933 -2.027465 1.105919 11 6 0 2.523726 -0.403945 -1.102637 12 1 0 1.121885 1.858848 -1.515198 13 1 0 0.757860 3.011136 0.676170 14 1 0 3.069878 -1.320568 -0.922840 15 8 0 -1.718471 -1.421477 -0.778937 16 8 0 -0.628182 0.909349 -1.219902 17 16 0 -1.604266 -0.076459 -0.233550 18 1 0 2.105488 -2.530822 0.699332 19 1 0 2.948994 0.193176 -1.897157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.462062 1.509885 0.000000 4 C 2.842200 2.487611 1.484362 0.000000 5 C 2.411096 2.639587 2.501687 1.526705 0.000000 6 C 1.342648 2.407329 2.842450 2.471983 1.514470 7 H 3.950781 2.771781 2.132027 3.497044 4.630329 8 H 1.083048 2.225585 3.319454 3.863602 3.448313 9 H 2.188349 1.104499 2.191717 3.462684 3.743837 10 C 3.579239 2.497108 1.335305 2.502402 3.780838 11 C 4.106836 3.766812 2.506885 1.333325 2.503839 12 H 3.379260 3.747675 3.488533 2.225681 1.108404 13 H 2.161257 3.440734 3.857461 3.326630 2.246142 14 H 4.795813 4.262613 2.809046 2.129905 3.511542 15 O 3.896768 2.693863 2.960349 3.451017 3.585440 16 O 2.852592 2.683335 2.945419 2.409445 1.444024 17 S 2.682366 1.879124 2.680570 3.040981 2.679766 18 H 4.473506 3.500787 2.130838 2.800230 4.272088 19 H 4.748966 4.614405 3.500566 2.130741 2.769241 6 7 8 9 10 6 C 0.000000 7 H 4.751702 0.000000 8 H 2.157103 4.403098 0.000000 9 H 3.364357 2.481489 2.462147 0.000000 10 C 4.108782 1.079892 4.240607 2.663629 0.000000 11 C 3.579167 4.106399 5.086314 4.661753 3.026823 12 H 2.219420 5.614484 4.343950 4.851745 4.689096 13 H 1.079452 5.729450 2.601570 4.323258 5.079821 14 H 4.470082 3.857632 5.709437 4.988127 2.822103 15 O 4.266392 3.825826 4.703352 3.027249 3.559783 16 O 2.375452 4.883087 3.847326 3.674269 4.186188 17 S 3.029909 4.051179 3.483123 2.484963 3.700009 18 H 4.797303 1.801291 5.176583 3.744026 1.080679 19 H 3.949343 5.186684 5.736525 5.587585 4.107384 11 12 13 14 15 11 C 0.000000 12 H 2.693621 0.000000 13 H 4.236179 2.502474 0.000000 14 H 1.082038 3.775480 5.163905 0.000000 15 O 4.374515 4.401163 5.281819 4.791573 0.000000 16 O 3.416579 2.012830 3.151779 4.328558 2.610733 17 S 4.231178 3.580494 3.992552 4.885749 1.455872 18 H 2.818798 5.014063 5.703503 2.241920 4.247186 19 H 1.081050 2.501736 4.400452 1.804253 5.063867 16 17 18 19 16 O 0.000000 17 S 1.702189 0.000000 18 H 4.794913 4.544936 0.000000 19 H 3.710494 4.855149 3.856608 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 0.349391 -0.986058 1.704309 2 6 0 0.458297 0.401430 1.164211 3 6 0 -0.851959 0.822207 0.542979 4 6 0 -1.376085 -0.189022 -0.408880 5 6 0 -0.459720 -1.404293 -0.528134 6 6 0 -0.139615 -1.910895 0.862732 7 1 0 -1.035344 2.709402 1.517867 8 1 0 0.657328 -1.171669 2.725933 9 1 0 0.847544 1.136668 1.890729 10 6 0 -1.442158 1.985797 0.827168 11 6 0 -2.509636 -0.086667 -1.103388 12 1 0 -0.820061 -2.180528 -1.232529 13 1 0 -0.292875 -2.955437 1.087809 14 1 0 -3.172469 0.766164 -1.039054 15 8 0 1.560084 1.515805 -1.026937 16 8 0 0.788905 -0.976903 -1.114206 17 16 0 1.629880 0.257548 -0.297910 18 1 0 -2.369535 2.308656 0.375943 19 1 0 -2.855668 -0.840235 -1.796978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572621 1.1201246 0.9691569 ********************************************************************** 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250173 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839187 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850329 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821077 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360114 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311786 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851076 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835805 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839298 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.652713 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572395 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.843083 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.087706 4 C -0.047123 5 C 0.156561 6 C -0.250173 7 H 0.160813 8 H 0.149671 9 H 0.178923 10 C -0.360114 11 C -0.311786 12 H 0.148924 13 H 0.164195 14 H 0.160702 15 O -0.652713 16 O -0.572395 17 S 1.177460 18 H 0.162771 19 H 0.156917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235736 3 C 0.087706 4 C -0.047123 5 C 0.305485 6 C -0.085979 10 C -0.036530 11 C 0.005833 15 O -0.652713 16 O -0.572395 17 S 1.177460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268283835D+02 E-N=-6.337254959149D+02 KE=-3.453672798890D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|TW2115|16-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.1229159379,1.2499018819,1.5668549453|C,-0.4266 3554,-0.1718585649,1.2276799398|C,0.8013293566,-0.8460618487,0.6643821 761|C,1.4307346865,-0.0556923718,-0.4230435152|C,0.6797144585,1.242894 7628,-0.7067145492|C,0.462992055,1.9754669936,0.6009512509|H,0.7583032 423,-2.5874528234,1.8937091524|H,-0.3788140313,1.6147227546,2.55397914 99|H,-0.8915169859,-0.7406517717,2.0524686804|C,1.2399328776,-2.027464 5178,1.1059192255|C,2.5237255526,-0.4039445767,-1.1026366852|H,1.12188 54375,1.8588482554,-1.5151978167|H,0.7578602783,3.0111363258,0.6761699 028|H,3.0698777925,-1.3205675526,-0.9228399333|O,-1.7184706323,-1.4214 767325,-0.7789373075|O,-0.6281816208,0.9093485748,-1.2199018595|S,-1.6 042656149,-0.076459086,-0.2335496986|H,2.1054884232,-2.530822086,0.699 3323138|H,2.9489942026,0.1931763834,-1.8971573715||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.0323589|RMSD=6.644e-009|RMSF=7.845e-006|Dipole=0 .406772,0.7353437,1.2792186|PG=C01 [X(C8H8O2S1)]||@ NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 12:25:28 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: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\irc product pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1229159379,1.2499018819,1.5668549453 C,0,-0.42663554,-0.1718585649,1.2276799398 C,0,0.8013293566,-0.8460618487,0.6643821761 C,0,1.4307346865,-0.0556923718,-0.4230435152 C,0,0.6797144585,1.2428947628,-0.7067145492 C,0,0.462992055,1.9754669936,0.6009512509 H,0,0.7583032423,-2.5874528234,1.8937091524 H,0,-0.3788140313,1.6147227546,2.5539791499 H,0,-0.8915169859,-0.7406517717,2.0524686804 C,0,1.2399328776,-2.0274645178,1.1059192255 C,0,2.5237255526,-0.4039445767,-1.1026366852 H,0,1.1218854375,1.8588482554,-1.5151978167 H,0,0.7578602783,3.0111363258,0.6761699028 H,0,3.0698777925,-1.3205675526,-0.9228399333 O,0,-1.7184706323,-1.4214767325,-0.7789373075 O,0,-0.6281816208,0.9093485748,-1.2199018595 S,0,-1.6042656149,-0.076459086,-0.2335496986 H,0,2.1054884232,-2.530822086,0.6993323138 H,0,2.9489942026,0.1931763834,-1.8971573715 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5099 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1045 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.8791 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3353 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3333 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5145 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1084 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.444 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.082 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0811 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4559 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.7022 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1033 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.6726 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.2231 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.1547 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 113.9799 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 104.822 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 113.0138 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 104.0188 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 110.0632 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3586 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.6044 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.0336 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3607 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.5855 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.0535 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.7476 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 114.3285 calculate D2E/DX2 analytically ! ! A18 A(4,5,16) 108.3675 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 114.714 calculate D2E/DX2 analytically ! ! A20 A(6,5,16) 106.7967 calculate D2E/DX2 analytically ! ! A21 A(12,5,16) 103.3239 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 114.9744 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.9837 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 119.0238 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.6087 calculate D2E/DX2 analytically ! ! A26 A(3,10,18) 123.4198 calculate D2E/DX2 analytically ! ! A27 A(7,10,18) 112.9636 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.3897 calculate D2E/DX2 analytically ! ! A29 A(4,11,19) 123.5601 calculate D2E/DX2 analytically ! ! A30 A(14,11,19) 113.0464 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 116.5649 calculate D2E/DX2 analytically ! ! A32 A(2,17,15) 107.0713 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 96.9288 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 111.2816 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 50.7314 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 178.9784 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) -60.6176 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -128.9054 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -0.6584 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) 119.7456 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 2.0802 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -179.4918 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -178.3099 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) 0.118 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -50.0059 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 130.6321 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -178.7808 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 1.8573 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) 61.8645 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) -117.4974 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) 168.5742 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,16) 53.7527 calculate D2E/DX2 analytically ! ! D19 D(3,2,17,15) 52.8889 calculate D2E/DX2 analytically ! ! D20 D(3,2,17,16) -61.9326 calculate D2E/DX2 analytically ! ! D21 D(9,2,17,15) -68.455 calculate D2E/DX2 analytically ! ! D22 D(9,2,17,16) 176.7235 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -0.1378 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) -179.9597 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 179.2058 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) -0.6161 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) -0.1517 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,18) 178.7576 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) -179.431 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,18) -0.5217 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 50.4235 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) -179.9341 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,16) -65.3136 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) -129.7474 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) -0.105 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,16) 114.5155 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) 0.097 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,19) 179.3383 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,14) -179.7087 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,19) -0.4674 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -53.1872 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) 128.2675 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) 177.3835 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) -1.1618 calculate D2E/DX2 analytically ! ! D45 D(16,5,6,1) 63.5596 calculate D2E/DX2 analytically ! ! D46 D(16,5,6,13) -114.9857 calculate D2E/DX2 analytically ! ! D47 D(4,5,16,17) 57.258 calculate D2E/DX2 analytically ! ! D48 D(6,5,16,17) -59.7406 calculate D2E/DX2 analytically ! ! D49 D(12,5,16,17) 178.9076 calculate D2E/DX2 analytically ! ! D50 D(5,16,17,2) 3.554 calculate D2E/DX2 analytically ! ! D51 D(5,16,17,15) -107.835 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 -0.122916 1.249902 1.566855 2 6 0 -0.426636 -0.171859 1.227680 3 6 0 0.801329 -0.846062 0.664382 4 6 0 1.430735 -0.055692 -0.423044 5 6 0 0.679714 1.242895 -0.706715 6 6 0 0.462992 1.975467 0.600951 7 1 0 0.758303 -2.587453 1.893709 8 1 0 -0.378814 1.614723 2.553979 9 1 0 -0.891517 -0.740652 2.052469 10 6 0 1.239933 -2.027465 1.105919 11 6 0 2.523726 -0.403945 -1.102637 12 1 0 1.121885 1.858848 -1.515198 13 1 0 0.757860 3.011136 0.676170 14 1 0 3.069878 -1.320568 -0.922840 15 8 0 -1.718471 -1.421477 -0.778937 16 8 0 -0.628182 0.909349 -1.219902 17 16 0 -1.604266 -0.076459 -0.233550 18 1 0 2.105488 -2.530822 0.699332 19 1 0 2.948994 0.193176 -1.897157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.462062 1.509885 0.000000 4 C 2.842200 2.487611 1.484362 0.000000 5 C 2.411096 2.639587 2.501687 1.526705 0.000000 6 C 1.342648 2.407329 2.842450 2.471983 1.514470 7 H 3.950781 2.771781 2.132027 3.497044 4.630329 8 H 1.083048 2.225585 3.319454 3.863602 3.448313 9 H 2.188349 1.104499 2.191717 3.462684 3.743837 10 C 3.579239 2.497108 1.335305 2.502402 3.780838 11 C 4.106836 3.766812 2.506885 1.333325 2.503839 12 H 3.379260 3.747675 3.488533 2.225681 1.108404 13 H 2.161257 3.440734 3.857461 3.326630 2.246142 14 H 4.795813 4.262613 2.809046 2.129905 3.511542 15 O 3.896768 2.693863 2.960349 3.451017 3.585440 16 O 2.852592 2.683335 2.945419 2.409445 1.444024 17 S 2.682366 1.879124 2.680570 3.040981 2.679766 18 H 4.473506 3.500787 2.130838 2.800230 4.272088 19 H 4.748966 4.614405 3.500566 2.130741 2.769241 6 7 8 9 10 6 C 0.000000 7 H 4.751702 0.000000 8 H 2.157103 4.403098 0.000000 9 H 3.364357 2.481489 2.462147 0.000000 10 C 4.108782 1.079892 4.240607 2.663629 0.000000 11 C 3.579167 4.106399 5.086314 4.661753 3.026823 12 H 2.219420 5.614484 4.343950 4.851745 4.689096 13 H 1.079452 5.729450 2.601570 4.323258 5.079821 14 H 4.470082 3.857632 5.709437 4.988127 2.822103 15 O 4.266392 3.825826 4.703352 3.027249 3.559783 16 O 2.375452 4.883087 3.847326 3.674269 4.186188 17 S 3.029909 4.051179 3.483123 2.484963 3.700009 18 H 4.797303 1.801291 5.176583 3.744026 1.080679 19 H 3.949343 5.186684 5.736525 5.587585 4.107384 11 12 13 14 15 11 C 0.000000 12 H 2.693621 0.000000 13 H 4.236179 2.502474 0.000000 14 H 1.082038 3.775480 5.163905 0.000000 15 O 4.374515 4.401163 5.281819 4.791573 0.000000 16 O 3.416579 2.012830 3.151779 4.328558 2.610733 17 S 4.231178 3.580494 3.992552 4.885749 1.455872 18 H 2.818798 5.014063 5.703503 2.241920 4.247186 19 H 1.081050 2.501736 4.400452 1.804253 5.063867 16 17 18 19 16 O 0.000000 17 S 1.702189 0.000000 18 H 4.794913 4.544936 0.000000 19 H 3.710494 4.855149 3.856608 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 0.349391 -0.986058 1.704309 2 6 0 0.458297 0.401430 1.164211 3 6 0 -0.851959 0.822207 0.542979 4 6 0 -1.376085 -0.189022 -0.408880 5 6 0 -0.459720 -1.404293 -0.528134 6 6 0 -0.139615 -1.910895 0.862732 7 1 0 -1.035344 2.709402 1.517867 8 1 0 0.657328 -1.171669 2.725933 9 1 0 0.847544 1.136668 1.890729 10 6 0 -1.442158 1.985797 0.827168 11 6 0 -2.509636 -0.086667 -1.103388 12 1 0 -0.820061 -2.180528 -1.232529 13 1 0 -0.292875 -2.955437 1.087809 14 1 0 -3.172469 0.766164 -1.039054 15 8 0 1.560084 1.515805 -1.026937 16 8 0 0.788905 -0.976903 -1.114206 17 16 0 1.629880 0.257548 -0.297910 18 1 0 -2.369535 2.308656 0.375943 19 1 0 -2.855668 -0.840235 -1.796978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572621 1.1201246 0.9691569 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 352.8268283835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 3\excercise 3 wrong diene\irc product pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.323588812697E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=3.99D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047123 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250173 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839187 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850329 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821077 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360114 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311786 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851076 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835805 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839298 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.652713 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572395 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837229 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.843083 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.087706 4 C -0.047123 5 C 0.156561 6 C -0.250173 7 H 0.160813 8 H 0.149671 9 H 0.178923 10 C -0.360114 11 C -0.311786 12 H 0.148924 13 H 0.164195 14 H 0.160702 15 O -0.652713 16 O -0.572395 17 S 1.177460 18 H 0.162771 19 H 0.156917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235736 3 C 0.087706 4 C -0.047123 5 C 0.305485 6 C -0.085979 10 C -0.036530 11 C 0.005833 15 O -0.652713 16 O -0.572395 17 S 1.177460 APT charges: 1 1 C -0.051666 2 C -0.547229 3 C 0.177798 4 C -0.046814 5 C 0.368577 6 C -0.365460 7 H 0.205941 8 H 0.173206 9 H 0.170822 10 C -0.468797 11 C -0.393365 12 H 0.104675 13 H 0.202666 14 H 0.170109 15 O -0.714674 16 O -0.772970 17 S 1.409616 18 H 0.175469 19 H 0.202104 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121540 2 C -0.376407 3 C 0.177798 4 C -0.046814 5 C 0.473252 6 C -0.162794 10 C -0.087387 11 C -0.021153 15 O -0.714674 16 O -0.772970 17 S 1.409616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268283835D+02 E-N=-6.337254959596D+02 KE=-3.453672799076D+01 Exact polarizability: 89.173 7.483 110.076 9.825 12.792 79.807 Approx polarizability: 63.263 7.822 92.942 9.998 9.843 63.872 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 --- -1.5151 -0.7620 -0.0911 0.1476 0.2634 0.7331 Low frequencies --- 55.6703 111.0945 177.5278 Diagonal vibrational polarizability: 31.2514153 11.5906332 24.4037813 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 -- 55.6703 111.0945 177.5278 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9794 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.04 -0.02 -0.13 0.02 0.16 0.00 0.04 2 6 0.04 0.02 0.00 0.02 -0.11 0.09 -0.01 -0.01 0.02 3 6 -0.01 -0.01 0.06 0.10 -0.01 0.00 -0.03 -0.05 0.03 4 6 0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 -0.07 0.08 5 6 -0.01 -0.02 0.06 0.02 -0.03 0.00 -0.08 -0.08 0.13 6 6 -0.02 0.03 0.08 -0.04 -0.09 -0.01 0.16 -0.04 0.08 7 1 -0.16 -0.15 0.30 0.33 0.13 -0.22 0.11 0.10 -0.24 8 1 0.06 0.06 0.03 -0.04 -0.17 0.02 0.30 0.02 0.00 9 1 0.07 0.04 -0.04 0.03 -0.16 0.14 0.00 0.04 -0.04 10 6 -0.11 -0.10 0.23 0.27 0.12 -0.18 0.05 0.03 -0.13 11 6 0.19 0.16 -0.23 0.09 0.06 -0.02 0.11 0.06 -0.18 12 1 -0.04 -0.03 0.10 0.03 0.01 -0.04 -0.11 -0.14 0.21 13 1 -0.04 0.04 0.11 -0.07 -0.09 -0.04 0.31 -0.06 0.10 14 1 0.26 0.23 -0.33 0.12 0.09 -0.02 0.21 0.15 -0.36 15 8 -0.12 -0.05 -0.12 -0.41 0.07 0.02 0.09 0.12 0.21 16 8 0.02 -0.09 0.05 0.08 -0.07 0.09 -0.22 0.07 -0.09 17 16 -0.02 0.00 -0.05 -0.05 0.07 0.00 -0.09 -0.04 -0.06 18 1 -0.16 -0.14 0.30 0.37 0.24 -0.31 0.07 0.03 -0.17 19 1 0.24 0.21 -0.30 0.07 0.08 -0.04 0.16 0.08 -0.23 4 5 6 A A A Frequencies -- 226.3984 293.3062 302.7519 Red. masses -- 7.0802 6.4213 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5741 5.3064 5.4979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 0.02 -0.02 -0.12 -0.01 -0.13 0.06 0.07 2 6 0.11 -0.01 -0.13 0.00 -0.10 0.00 0.00 0.01 0.01 3 6 0.09 0.00 -0.11 -0.03 -0.10 0.04 0.00 0.05 0.00 4 6 0.04 0.00 -0.08 -0.10 -0.08 0.04 0.03 0.03 0.01 5 6 -0.02 -0.04 0.02 -0.06 -0.05 0.07 0.05 0.03 -0.01 6 6 -0.22 0.06 0.10 -0.20 -0.10 0.07 0.02 0.05 0.00 7 1 0.02 -0.13 0.13 0.38 -0.08 0.04 0.28 -0.04 0.20 8 1 -0.21 0.15 0.07 0.03 -0.12 -0.03 -0.32 0.10 0.13 9 1 0.17 0.03 -0.20 -0.05 -0.16 0.08 0.05 0.02 -0.03 10 6 0.01 -0.08 0.09 0.18 -0.01 0.07 0.13 0.08 0.15 11 6 -0.04 -0.09 0.04 0.00 -0.12 -0.12 0.06 -0.22 -0.09 12 1 0.01 -0.07 0.04 0.07 -0.02 -0.03 0.01 0.01 0.03 13 1 -0.46 0.13 0.23 -0.40 -0.06 0.11 0.01 0.05 -0.01 14 1 -0.05 -0.10 0.03 -0.04 -0.14 -0.26 -0.10 -0.35 -0.25 15 8 0.01 0.27 0.31 0.24 0.09 -0.22 -0.07 -0.05 0.01 16 8 0.07 -0.15 0.07 -0.04 0.08 0.17 -0.06 0.09 -0.15 17 16 0.04 -0.02 -0.19 -0.02 0.19 -0.03 -0.01 -0.05 0.01 18 1 -0.06 -0.11 0.21 0.20 0.16 0.16 0.14 0.24 0.26 19 1 -0.10 -0.15 0.14 0.14 -0.16 -0.15 0.27 -0.37 -0.03 7 8 9 A A A Frequencies -- 345.4410 363.7084 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8977 35.0480 2.5072 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.13 -0.13 -0.02 -0.02 0.06 -0.08 -0.05 2 6 -0.04 0.04 -0.06 -0.17 0.01 0.06 0.06 -0.02 0.06 3 6 -0.07 0.05 -0.05 -0.11 0.13 0.11 0.05 0.08 0.13 4 6 -0.09 0.08 -0.07 0.11 0.06 0.06 0.05 0.11 0.10 5 6 -0.09 0.06 -0.01 0.05 -0.03 -0.03 -0.03 0.08 0.00 6 6 0.02 0.03 -0.05 0.16 -0.11 -0.10 -0.13 0.00 -0.02 7 1 0.19 -0.03 0.14 -0.01 0.11 0.15 -0.37 0.22 -0.13 8 1 0.60 -0.06 -0.26 -0.20 -0.02 0.01 0.18 -0.18 -0.10 9 1 -0.11 0.06 -0.04 -0.03 -0.06 0.04 0.13 -0.10 0.09 10 6 0.05 0.08 0.09 -0.02 0.19 0.07 -0.14 0.05 -0.08 11 6 -0.09 -0.10 -0.10 0.10 -0.02 0.08 0.10 -0.12 0.00 12 1 -0.09 0.07 -0.02 -0.11 0.05 -0.03 -0.09 0.14 -0.04 13 1 0.13 0.01 -0.07 0.51 -0.18 -0.21 -0.30 0.02 -0.03 14 1 -0.20 -0.18 -0.20 0.00 -0.10 0.14 -0.10 -0.27 -0.14 15 8 -0.04 -0.02 0.07 0.19 0.07 -0.02 0.00 0.00 0.00 16 8 0.04 -0.10 0.13 0.16 -0.26 0.04 -0.02 0.01 0.00 17 16 0.01 -0.03 0.05 -0.19 0.01 -0.10 0.02 -0.02 -0.03 18 1 0.06 0.24 0.19 0.06 0.32 0.00 -0.13 -0.20 -0.27 19 1 0.02 -0.21 -0.05 0.17 -0.01 0.03 0.35 -0.25 0.01 10 11 12 A A A Frequencies -- 445.4351 470.6336 512.2414 Red. masses -- 3.3250 2.9837 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1992 7.9504 10.0214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.02 0.12 0.05 0.02 0.00 -0.05 0.21 2 6 -0.02 0.00 -0.08 0.01 0.05 0.05 -0.04 -0.10 0.14 3 6 -0.15 -0.05 0.14 -0.08 -0.13 0.12 -0.02 -0.09 0.05 4 6 -0.15 -0.08 0.17 0.01 -0.05 -0.01 -0.08 0.11 -0.12 5 6 0.01 0.04 0.00 0.07 0.02 -0.10 -0.01 0.16 0.05 6 6 0.03 -0.03 -0.04 -0.11 0.17 0.02 0.09 0.08 0.03 7 1 0.28 0.29 -0.42 0.18 0.01 -0.13 -0.24 -0.22 0.28 8 1 -0.24 0.09 0.03 0.20 -0.02 -0.02 -0.02 -0.13 0.20 9 1 0.04 0.02 -0.13 0.01 0.11 -0.02 -0.01 -0.04 0.04 10 6 -0.01 0.07 -0.01 0.06 -0.03 -0.02 0.01 -0.05 -0.03 11 6 -0.01 0.03 -0.05 0.00 0.01 0.00 -0.14 0.00 -0.07 12 1 0.05 0.09 -0.08 0.07 -0.05 -0.03 0.02 0.10 0.08 13 1 0.11 -0.04 -0.07 -0.44 0.24 0.13 0.24 0.01 -0.19 14 1 -0.12 -0.06 0.09 -0.18 -0.16 0.40 -0.31 -0.14 0.04 15 8 -0.05 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 -0.03 16 8 0.07 0.00 0.05 0.08 -0.06 -0.11 0.05 0.03 0.04 17 16 0.13 -0.03 -0.05 -0.09 -0.01 0.02 0.04 -0.03 -0.10 18 1 -0.18 -0.05 0.24 0.09 0.04 -0.03 0.28 0.13 -0.45 19 1 0.23 0.23 -0.39 0.19 0.27 -0.36 -0.02 0.01 -0.14 13 14 15 A A A Frequencies -- 562.0277 614.5656 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0201 6.2738 5.1197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 -0.04 0.09 -0.10 -0.02 0.00 -0.02 2 6 0.14 0.06 0.07 0.04 0.10 0.02 0.02 0.00 -0.04 3 6 0.15 -0.05 0.00 0.00 -0.05 0.06 0.03 0.03 -0.05 4 6 -0.05 0.03 0.02 -0.01 -0.07 0.07 0.05 0.03 -0.04 5 6 -0.10 0.04 -0.06 -0.06 -0.06 -0.05 -0.02 -0.03 0.03 6 6 0.07 0.08 -0.11 0.00 0.03 -0.07 0.02 -0.06 0.02 7 1 0.16 0.16 -0.39 -0.28 -0.29 0.45 -0.07 -0.05 0.10 8 1 -0.24 -0.02 0.04 -0.12 0.05 -0.08 -0.02 0.05 -0.01 9 1 0.14 0.04 0.08 0.06 0.10 0.00 0.00 -0.02 -0.02 10 6 0.06 -0.12 -0.03 0.03 -0.03 0.00 -0.01 0.00 0.00 11 6 -0.03 -0.02 -0.04 0.04 -0.01 0.01 0.01 0.00 0.01 12 1 -0.13 0.06 -0.07 -0.01 -0.02 -0.12 -0.05 -0.04 0.05 13 1 0.32 0.02 -0.19 0.08 0.04 0.01 0.11 -0.07 0.03 14 1 -0.14 -0.11 -0.10 0.09 0.03 -0.05 -0.34 -0.32 0.54 15 8 0.02 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 16 8 -0.02 -0.05 0.09 -0.03 0.02 0.07 -0.06 0.01 0.03 17 16 -0.07 0.01 0.02 0.02 -0.01 -0.01 0.00 0.01 0.01 18 1 -0.21 -0.48 0.25 0.38 0.27 -0.52 0.02 0.02 -0.04 19 1 0.12 -0.08 -0.07 0.03 -0.01 0.01 0.34 0.29 -0.47 16 17 18 A A A Frequencies -- 630.4326 698.0354 751.3023 Red. masses -- 6.4503 3.5325 4.7989 Frc consts -- 1.5105 1.0141 1.5960 IR Inten -- 59.8101 47.3912 3.1265 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.05 -0.04 0.03 0.00 -0.01 0.04 -0.06 2 6 -0.07 0.04 0.06 -0.15 0.10 0.28 0.05 -0.01 -0.15 3 6 0.00 0.02 -0.07 -0.03 -0.02 -0.01 -0.18 -0.17 0.28 4 6 0.09 -0.06 -0.04 0.10 -0.03 -0.09 0.21 0.17 -0.27 5 6 0.07 0.00 0.00 -0.09 -0.11 -0.04 -0.04 -0.02 0.01 6 6 -0.04 0.00 -0.02 -0.06 0.05 -0.03 0.03 -0.05 0.02 7 1 0.24 0.05 -0.17 0.28 0.06 -0.20 0.21 0.19 -0.34 8 1 0.25 -0.07 -0.13 0.35 -0.26 -0.16 -0.25 0.22 0.05 9 1 -0.04 0.06 -0.01 -0.30 0.07 0.34 0.16 0.04 -0.23 10 6 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 -0.02 11 6 0.06 -0.01 0.04 0.05 -0.03 0.03 0.02 -0.01 0.04 12 1 0.47 0.05 -0.25 -0.09 -0.15 0.01 -0.08 -0.05 0.06 13 1 -0.07 0.02 0.01 0.27 -0.01 -0.04 0.13 -0.05 0.06 14 1 0.12 0.03 0.22 0.07 -0.02 0.18 0.02 -0.01 0.02 15 8 0.00 -0.09 0.03 -0.01 0.03 -0.02 -0.01 0.00 0.01 16 8 0.10 0.37 0.26 -0.09 -0.04 -0.03 -0.09 0.03 0.07 17 16 -0.12 -0.15 -0.12 0.12 0.01 -0.05 0.01 0.01 0.02 18 1 -0.16 -0.04 0.33 -0.14 -0.01 0.32 0.03 -0.02 -0.07 19 1 -0.05 0.09 -0.01 -0.04 0.03 0.02 -0.20 -0.22 0.37 19 20 21 A A A Frequencies -- 821.3055 837.5968 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0378 3.1144 15.1179 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 -0.07 0.13 -0.09 0.18 -0.05 0.00 0.06 2 6 0.07 0.08 0.14 0.03 -0.14 -0.06 0.09 -0.04 -0.03 3 6 0.02 0.06 0.05 -0.06 0.08 -0.05 0.02 0.07 0.07 4 6 -0.06 0.00 -0.09 0.05 -0.08 0.00 -0.03 -0.06 -0.05 5 6 0.05 -0.10 0.00 -0.08 -0.07 -0.16 -0.01 -0.11 -0.05 6 6 0.09 -0.10 0.00 0.09 0.20 -0.12 -0.07 0.03 0.03 7 1 -0.13 0.20 -0.02 0.02 0.01 0.05 -0.27 0.27 0.00 8 1 -0.52 0.03 0.12 -0.42 -0.13 0.32 0.41 -0.12 -0.10 9 1 0.06 -0.03 0.23 0.04 -0.08 -0.12 0.33 -0.07 -0.11 10 6 -0.02 0.08 0.04 -0.08 0.10 0.00 0.00 0.09 0.05 11 6 -0.12 0.00 -0.08 0.07 -0.05 0.02 -0.05 -0.03 -0.06 12 1 0.12 -0.14 0.01 -0.05 -0.12 -0.12 0.19 -0.18 -0.05 13 1 -0.51 0.06 0.33 -0.35 0.25 -0.12 0.51 -0.08 -0.08 14 1 -0.12 0.00 -0.01 0.22 0.07 0.18 0.06 0.06 0.07 15 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.11 -0.02 0.12 0.03 0.03 -0.02 17 16 0.00 -0.01 -0.02 0.02 0.01 0.00 -0.01 0.01 0.01 18 1 -0.04 -0.03 -0.01 -0.08 0.24 0.14 -0.02 -0.13 -0.12 19 1 -0.20 0.07 -0.10 -0.09 0.09 -0.03 -0.24 0.10 -0.09 22 23 24 A A A Frequencies -- 932.0451 948.8258 966.8584 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2911 9.8300 3.1971 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.03 -0.03 0.01 -0.14 0.02 0.05 2 6 0.08 0.05 0.03 0.12 0.02 0.05 0.06 0.02 0.01 3 6 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.01 4 6 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.01 5 6 0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 0.02 0.00 6 6 -0.05 -0.02 0.00 -0.06 -0.01 0.03 0.12 -0.04 -0.05 7 1 0.11 -0.10 0.02 0.37 -0.33 0.06 0.14 -0.13 0.02 8 1 -0.18 -0.05 0.01 -0.13 -0.10 0.05 0.63 -0.19 -0.23 9 1 0.12 -0.01 0.05 0.26 -0.02 -0.01 0.26 0.00 -0.09 10 6 -0.03 0.00 -0.02 -0.11 0.00 -0.08 -0.04 -0.01 -0.03 11 6 0.03 -0.12 -0.05 -0.02 0.06 0.02 -0.01 -0.01 -0.01 12 1 -0.11 0.15 0.11 0.09 -0.07 -0.03 -0.05 0.03 0.01 13 1 0.13 -0.10 -0.26 0.30 -0.08 -0.03 -0.53 0.09 0.12 14 1 0.41 0.20 0.38 -0.21 -0.09 -0.19 0.02 0.01 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 -0.02 -0.03 -0.01 0.03 0.01 -0.02 -0.03 -0.02 0.02 17 16 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 18 1 -0.01 0.18 0.08 -0.05 0.52 0.26 -0.01 0.19 0.09 19 1 -0.47 0.26 -0.15 0.21 -0.13 0.07 -0.06 0.02 -0.01 25 26 27 A A A Frequencies -- 1029.6130 1035.9534 1042.0022 Red. masses -- 1.3837 3.1413 1.4158 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1390 66.3691 132.8050 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 2 6 -0.01 0.01 0.01 0.04 0.06 -0.01 0.01 0.01 -0.01 3 6 -0.03 -0.03 0.04 -0.02 0.00 -0.02 0.00 0.01 -0.01 4 6 0.01 0.01 -0.02 -0.03 -0.06 0.01 0.02 0.01 -0.04 5 6 0.03 0.01 -0.01 0.29 0.08 -0.07 0.06 0.01 0.01 6 6 -0.01 -0.01 0.00 -0.05 0.00 0.01 -0.01 0.02 -0.01 7 1 -0.34 -0.28 0.50 -0.09 0.10 -0.02 0.08 0.11 -0.15 8 1 -0.01 0.00 0.00 0.09 -0.04 -0.03 0.02 -0.05 -0.03 9 1 0.05 0.04 -0.06 -0.15 0.06 0.09 -0.06 -0.03 0.06 10 6 0.09 0.07 -0.12 0.01 0.02 0.03 -0.02 -0.02 0.04 11 6 -0.03 -0.02 0.04 0.02 0.10 -0.04 -0.08 -0.05 0.12 12 1 0.03 -0.01 0.00 0.45 -0.13 0.01 0.10 -0.11 0.11 13 1 0.01 -0.01 -0.04 0.08 -0.11 -0.44 0.01 -0.01 -0.12 14 1 0.08 0.08 -0.15 -0.32 -0.20 0.06 0.28 0.27 -0.52 15 8 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 16 8 -0.02 -0.01 0.01 -0.20 -0.08 0.08 -0.04 -0.01 0.02 17 16 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 18 1 -0.34 -0.30 0.49 0.03 -0.05 -0.08 0.10 0.07 -0.16 19 1 0.10 0.07 -0.13 -0.01 -0.26 0.33 0.37 0.26 -0.45 28 29 30 A A A Frequencies -- 1060.8694 1074.0076 1091.9267 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3827 IR Inten -- 9.5110 138.7814 118.8295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.09 0.01 -0.04 -0.01 -0.03 0.04 -0.03 2 6 0.01 -0.09 -0.03 -0.02 0.06 0.02 0.06 -0.06 -0.04 3 6 -0.01 0.00 0.01 -0.03 -0.01 -0.03 0.00 0.00 0.03 4 6 0.00 -0.02 0.00 0.01 -0.03 -0.02 -0.01 0.01 0.01 5 6 0.01 -0.02 0.15 -0.01 -0.01 0.12 0.03 0.02 -0.02 6 6 0.01 0.12 -0.10 -0.01 0.03 -0.08 0.01 0.04 0.01 7 1 -0.02 -0.03 0.04 -0.10 0.09 0.00 -0.01 -0.08 0.08 8 1 -0.08 -0.27 -0.13 -0.16 -0.39 -0.03 0.11 0.17 -0.04 9 1 -0.05 -0.35 0.27 0.24 0.34 -0.42 -0.45 -0.43 0.64 10 6 0.00 0.01 -0.01 0.03 0.01 0.02 -0.01 0.01 -0.03 11 6 0.01 0.03 -0.01 0.01 0.04 0.01 0.00 -0.01 -0.01 12 1 0.02 -0.44 0.60 0.10 -0.26 0.33 0.11 -0.02 -0.03 13 1 0.00 0.13 -0.01 -0.14 -0.02 -0.32 0.11 0.06 0.20 14 1 -0.10 -0.07 0.06 -0.11 -0.07 -0.01 0.02 0.01 0.03 15 8 0.00 -0.10 0.05 -0.01 0.17 -0.10 0.00 0.15 -0.09 16 8 0.03 0.01 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.01 17 16 0.00 0.05 -0.02 0.00 -0.09 0.06 -0.01 -0.09 0.04 18 1 -0.03 0.00 0.04 0.00 -0.13 -0.05 -0.05 0.06 0.09 19 1 0.01 -0.08 0.10 0.10 -0.08 0.08 -0.05 0.01 0.01 31 32 33 A A A Frequencies -- 1118.4907 1145.9325 1195.4811 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3549 3.5693 6.1177 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.14 -0.10 0.06 -0.05 0.03 0.01 -0.04 0.00 -0.04 3 6 0.04 0.02 0.00 0.05 0.01 0.04 0.09 0.02 0.07 4 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.03 0.12 0.05 5 6 0.08 0.03 -0.01 -0.06 0.01 -0.03 -0.03 -0.01 0.01 6 6 0.00 0.04 0.00 0.01 -0.02 0.02 0.01 0.00 -0.02 7 1 0.12 -0.07 -0.03 0.06 -0.06 0.01 0.15 -0.14 0.01 8 1 -0.09 0.08 -0.03 0.12 0.62 0.08 -0.04 -0.10 0.00 9 1 0.73 -0.29 -0.21 0.22 -0.21 0.10 -0.32 0.31 -0.18 10 6 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 11 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 12 1 0.16 0.04 -0.08 0.12 -0.30 0.22 0.70 -0.30 -0.05 13 1 0.17 0.10 0.39 -0.22 -0.09 -0.51 0.01 0.01 0.09 14 1 0.03 0.02 0.01 -0.01 -0.01 -0.01 0.12 0.06 0.12 15 8 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 -0.06 -0.03 0.02 0.02 0.01 0.00 -0.01 -0.02 -0.01 17 16 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 1 0.00 -0.01 0.00 0.00 0.04 0.03 0.00 0.10 0.06 19 1 -0.04 0.03 -0.03 0.01 -0.01 0.01 -0.15 0.08 -0.05 34 35 36 A A A Frequencies -- 1198.6419 1225.2985 1258.0411 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4611 13.9248 41.9386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.02 -0.01 0.02 -0.04 0.07 2 6 0.02 0.00 0.00 0.05 0.01 0.03 -0.08 0.19 -0.13 3 6 -0.04 -0.01 -0.03 -0.06 -0.01 -0.05 0.01 0.00 0.02 4 6 0.03 -0.06 -0.05 0.02 -0.09 -0.02 -0.01 0.04 0.02 5 6 -0.10 0.02 0.13 -0.13 0.21 -0.13 -0.01 -0.02 -0.05 6 6 0.03 0.02 -0.01 0.03 -0.08 0.06 0.01 -0.01 0.06 7 1 -0.07 0.07 -0.01 -0.13 0.12 -0.01 0.17 -0.16 0.04 8 1 -0.03 -0.02 0.00 -0.04 -0.13 -0.01 -0.14 -0.61 0.00 9 1 0.13 -0.22 0.16 0.06 0.02 -0.01 0.27 -0.47 0.34 10 6 0.01 0.02 0.02 0.02 0.02 0.02 0.02 -0.02 0.00 11 6 0.01 0.02 0.02 0.03 0.02 0.03 0.00 -0.01 -0.01 12 1 0.61 0.29 -0.58 0.33 -0.45 0.35 -0.01 -0.05 0.01 13 1 -0.11 0.01 -0.16 0.12 0.03 0.54 -0.01 -0.02 -0.02 14 1 -0.03 -0.02 -0.01 0.10 0.05 0.05 0.02 0.01 0.01 15 8 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 16 8 -0.01 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.01 0.00 17 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.05 -0.02 0.00 -0.02 -0.02 0.02 -0.21 -0.13 19 1 0.14 -0.07 0.03 0.23 -0.14 0.08 -0.06 0.03 -0.01 37 38 39 A A A Frequencies -- 1311.3358 1312.7010 1330.4695 Red. masses -- 2.2552 2.4274 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4336 0.2460 18.1645 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 -0.07 0.00 0.03 -0.01 0.00 -0.01 0.01 2 6 -0.01 -0.13 0.02 0.09 -0.04 0.08 -0.03 0.03 -0.02 3 6 0.03 0.00 0.02 -0.18 -0.03 -0.14 0.04 -0.03 0.01 4 6 0.00 0.00 0.00 -0.06 0.20 0.08 -0.04 0.02 -0.01 5 6 -0.03 0.01 -0.09 0.02 -0.08 -0.03 0.02 -0.02 0.01 6 6 0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 7 1 -0.08 0.06 -0.03 0.14 -0.11 0.03 -0.39 0.27 -0.10 8 1 -0.18 -0.60 -0.12 0.05 0.11 0.00 -0.01 -0.03 0.00 9 1 -0.09 0.03 -0.06 0.16 -0.07 0.04 0.05 -0.07 0.04 10 6 -0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 -0.05 -0.01 11 6 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.04 0.00 -0.03 12 1 -0.04 -0.01 -0.02 0.14 -0.15 0.02 -0.06 0.04 -0.02 13 1 -0.22 -0.13 -0.59 -0.05 -0.05 -0.20 0.01 0.00 0.00 14 1 -0.01 -0.02 -0.03 0.37 0.26 0.41 0.28 0.23 0.33 15 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.15 0.10 -0.03 -0.42 -0.26 0.05 0.43 0.28 19 1 -0.04 0.02 -0.01 0.24 -0.17 0.06 0.38 -0.29 0.08 40 41 42 A A A Frequencies -- 1350.8160 1736.9562 1790.8906 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2141 6.4267 6.4838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.21 0.44 0.33 0.00 -0.02 0.00 2 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.03 0.04 -0.03 0.01 3 6 0.07 0.06 0.08 0.00 0.01 0.01 -0.29 0.54 0.12 4 6 -0.01 -0.09 -0.07 0.00 -0.01 0.00 0.25 -0.07 0.12 5 6 0.01 0.02 0.01 0.02 0.03 0.02 -0.02 0.00 -0.01 6 6 0.00 0.00 0.00 -0.21 -0.37 -0.40 0.00 0.01 0.00 7 1 0.44 -0.30 0.12 0.00 -0.01 0.00 -0.11 -0.18 -0.18 8 1 -0.02 -0.04 -0.01 0.06 -0.11 0.29 0.00 0.01 0.01 9 1 -0.14 0.11 -0.06 0.03 -0.16 0.17 -0.09 0.07 -0.03 10 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 -0.11 11 6 -0.06 0.02 -0.03 0.00 0.00 0.00 -0.21 0.03 -0.13 12 1 -0.13 0.10 -0.03 0.02 -0.16 0.15 0.02 -0.04 -0.01 13 1 0.00 0.00 0.00 -0.03 -0.30 0.12 0.00 0.01 0.00 14 1 0.21 0.20 0.27 0.00 0.00 0.00 -0.08 0.11 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.05 -0.32 -0.22 0.00 0.01 0.00 0.23 -0.07 0.12 19 1 0.42 -0.33 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.08 43 44 45 A A A Frequencies -- 1803.4505 2705.5045 2720.2204 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5809 39.9288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.03 -0.05 -0.04 3 6 0.08 -0.28 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 -0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 -0.01 -0.02 -0.05 -0.05 0.00 0.00 0.00 6 6 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.01 0.10 0.07 0.00 0.00 0.00 -0.07 -0.15 -0.14 8 1 0.00 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 -0.10 9 1 0.03 -0.06 -0.01 0.02 0.03 0.03 0.34 0.63 0.62 10 6 -0.09 0.19 0.05 0.00 0.00 0.00 0.02 0.01 0.02 11 6 -0.42 0.03 -0.26 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.09 -0.04 0.03 0.34 0.70 0.62 -0.02 -0.03 -0.03 13 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.00 0.02 0.00 14 1 -0.16 0.22 0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.03 -0.05 0.00 0.00 0.00 -0.16 0.06 -0.07 19 1 -0.10 -0.18 -0.18 -0.03 -0.06 -0.06 -0.01 -0.01 -0.01 46 47 48 A A A Frequencies -- 2723.7117 2729.3836 2757.8798 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8730 75.9153 100.4166 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 -0.02 0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 7 1 -0.03 -0.07 -0.06 0.20 0.45 0.40 0.00 0.00 0.00 8 1 0.00 0.00 0.01 -0.01 0.01 -0.04 0.25 -0.14 0.83 9 1 -0.03 -0.06 -0.06 0.10 0.18 0.18 0.03 0.06 0.06 10 6 0.01 0.00 0.01 -0.06 -0.02 -0.05 0.00 0.00 0.00 11 6 -0.02 0.08 0.04 0.00 0.01 0.01 0.00 0.00 0.00 12 1 -0.03 -0.07 -0.06 -0.01 -0.02 -0.01 0.00 0.01 0.01 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.07 0.45 -0.09 14 1 0.47 -0.54 -0.01 0.08 -0.09 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.11 0.04 -0.05 0.60 -0.25 0.27 0.02 -0.01 0.01 19 1 -0.25 -0.43 -0.43 -0.05 -0.08 -0.08 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.0165 2781.0482 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4946 169.4835 124.1998 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.07 0.01 0.00 0.01 0.00 0.00 0.01 0.00 7 1 0.01 0.02 0.02 -0.12 -0.22 -0.21 0.24 0.44 0.42 8 1 -0.13 0.07 -0.42 0.01 0.00 0.03 0.02 -0.01 0.05 9 1 -0.02 -0.04 -0.04 0.00 -0.01 -0.01 0.02 0.03 0.03 10 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.02 -0.05 -0.01 11 6 0.01 0.00 0.00 0.05 0.00 0.03 0.02 0.00 0.02 12 1 0.02 0.04 0.04 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 13 1 0.13 0.85 -0.17 -0.01 -0.06 0.01 -0.01 -0.07 0.01 14 1 -0.05 0.06 0.00 -0.37 0.48 0.04 -0.19 0.24 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.01 -0.02 0.25 -0.09 0.12 -0.52 0.18 -0.25 19 1 -0.02 -0.05 -0.05 -0.21 -0.46 -0.42 -0.10 -0.22 -0.20 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 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 -- 1329.692501611.196811862.17658 X 0.99514 -0.07499 0.06379 Y 0.07168 0.99603 0.05282 Z -0.06750 -0.04799 0.99656 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35726 1.12012 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39583 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143949D-45 -45.841793 -105.554629 Total V=0 0.104883D+17 16.020704 36.889033 Vib (Bot) 0.235172D-59 -59.628614 -137.299957 Vib (Bot) 1 0.371119D+01 0.569513 1.311353 Vib (Bot) 2 0.184315D+01 0.265561 0.611477 Vib (Bot) 3 0.113234D+01 0.053975 0.124282 Vib (Bot) 4 0.871325D+00 -0.059820 -0.137740 Vib (Bot) 5 0.650812D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624234 Vib (Bot) 8 0.502701D+00 -0.298690 -0.687760 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026645 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147754 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239321D+00 -0.621018 -1.429948 Vib (Bot) 15 0.236965D+00 -0.625315 -1.439841 Vib (V=0) 0.171349D+03 2.233883 5.143705 Vib (V=0) 1 0.424472D+01 0.627849 1.445676 Vib (V=0) 2 0.240977D+01 0.381975 0.879530 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408523 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209259 Vib (V=0) 8 0.120902D+01 0.082433 0.189809 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003609 -0.000006926 0.000001635 2 6 0.000001830 0.000008624 0.000015798 3 6 0.000008758 -0.000005717 -0.000013573 4 6 0.000002501 -0.000003394 0.000001015 5 6 0.000015787 0.000003739 0.000016725 6 6 -0.000001572 -0.000006344 -0.000008016 7 1 0.000001500 0.000001301 0.000001397 8 1 0.000000853 0.000000527 -0.000000475 9 1 0.000002385 0.000000555 0.000000820 10 6 -0.000003895 0.000002392 -0.000001035 11 6 0.000002554 0.000000425 0.000005100 12 1 0.000000794 0.000001367 -0.000002750 13 1 -0.000000982 0.000003426 0.000001092 14 1 -0.000003268 -0.000001192 -0.000002015 15 8 -0.000002784 -0.000025788 -0.000002090 16 8 -0.000019385 -0.000001629 0.000000474 17 16 -0.000001269 0.000027969 -0.000014299 18 1 0.000000718 0.000000673 0.000000257 19 1 -0.000000915 -0.000000010 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027969 RMS 0.000007845 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024826 RMS 0.000003963 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 65.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014755 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R2 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R5 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R6 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R8 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R9 2.88505 0.00000 0.00000 -0.00001 -0.00001 2.88504 R10 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R11 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R12 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R13 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R14 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R15 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R16 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R17 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 R20 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 A1 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A2 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A3 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A4 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A5 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A6 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A7 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A8 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A9 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A10 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A11 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A12 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A13 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A14 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A15 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A16 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A17 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A18 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A19 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A20 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A21 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A22 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A23 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A24 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A25 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A26 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A29 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A31 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 A32 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A33 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A34 1.94223 0.00001 0.00000 0.00019 0.00019 1.94242 D1 0.88543 0.00000 0.00000 -0.00003 -0.00003 0.88539 D2 3.12376 0.00000 0.00000 -0.00001 -0.00001 3.12375 D3 -1.05798 0.00000 0.00000 0.00003 0.00003 -1.05795 D4 -2.24982 0.00000 0.00000 -0.00005 -0.00005 -2.24987 D5 -0.01149 0.00000 0.00000 -0.00003 -0.00003 -0.01152 D6 2.08996 0.00000 0.00000 0.00001 0.00001 2.08997 D7 0.03631 0.00000 0.00000 -0.00001 -0.00001 0.03630 D8 -3.13272 0.00000 0.00000 -0.00006 -0.00006 -3.13279 D9 -3.11210 0.00000 0.00000 0.00001 0.00001 -3.11209 D10 0.00206 0.00000 0.00000 -0.00005 -0.00005 0.00201 D11 -0.87277 0.00000 0.00000 -0.00005 -0.00005 -0.87282 D12 2.27996 0.00000 0.00000 -0.00015 -0.00015 2.27981 D13 -3.12031 0.00000 0.00000 -0.00009 -0.00009 -3.12040 D14 0.03242 0.00000 0.00000 -0.00019 -0.00019 0.03223 D15 1.07974 0.00000 0.00000 -0.00006 -0.00006 1.07968 D16 -2.05072 0.00000 0.00000 -0.00016 -0.00016 -2.05088 D17 2.94217 0.00000 0.00000 0.00007 0.00007 2.94225 D18 0.93816 0.00000 0.00000 -0.00010 -0.00010 0.93807 D19 0.92309 0.00000 0.00000 0.00008 0.00008 0.92316 D20 -1.08093 0.00000 0.00000 -0.00009 -0.00009 -1.08102 D21 -1.19476 0.00000 0.00000 0.00012 0.00012 -1.19465 D22 3.08441 0.00000 0.00000 -0.00005 -0.00005 3.08435 D23 -0.00240 0.00000 0.00000 0.00014 0.00014 -0.00227 D24 -3.14089 0.00000 0.00000 0.00019 0.00019 -3.14070 D25 3.12773 0.00000 0.00000 0.00024 0.00024 3.12797 D26 -0.01075 0.00000 0.00000 0.00029 0.00029 -0.01046 D27 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D28 3.11991 0.00000 0.00000 0.00005 0.00005 3.11996 D29 -3.13166 0.00000 0.00000 -0.00011 -0.00011 -3.13177 D30 -0.00911 0.00000 0.00000 -0.00006 -0.00006 -0.00917 D31 0.88006 0.00000 0.00000 -0.00016 -0.00016 0.87990 D32 -3.14044 0.00000 0.00000 -0.00005 -0.00005 -3.14049 D33 -1.13994 0.00000 0.00000 -0.00010 -0.00010 -1.14004 D34 -2.26452 0.00000 0.00000 -0.00020 -0.00020 -2.26472 D35 -0.00183 0.00000 0.00000 -0.00009 -0.00009 -0.00193 D36 1.99867 0.00000 0.00000 -0.00015 -0.00015 1.99852 D37 0.00169 0.00000 0.00000 0.00010 0.00010 0.00180 D38 3.13004 0.00000 0.00000 0.00002 0.00002 3.13007 D39 -3.13651 0.00000 0.00000 0.00016 0.00016 -3.13635 D40 -0.00816 0.00000 0.00000 0.00008 0.00008 -0.00808 D41 -0.92829 0.00000 0.00000 0.00007 0.00007 -0.92822 D42 2.23869 0.00000 0.00000 0.00013 0.00013 2.23882 D43 3.09593 0.00000 0.00000 -0.00003 -0.00003 3.09590 D44 -0.02028 0.00000 0.00000 0.00002 0.00002 -0.02025 D45 1.10932 0.00000 0.00000 0.00003 0.00003 1.10935 D46 -2.00688 0.00000 0.00000 0.00008 0.00008 -2.00680 D47 0.99934 0.00000 0.00000 -0.00008 -0.00008 0.99926 D48 -1.04267 0.00000 0.00000 -0.00012 -0.00012 -1.04280 D49 3.12253 0.00000 0.00000 -0.00011 -0.00011 3.12242 D50 0.06203 0.00000 0.00000 0.00015 0.00015 0.06218 D51 -1.88208 0.00001 0.00000 0.00024 0.00024 -1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-7.469790D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5145 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,16) 1.444 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0799 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,14) 1.082 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0811 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4559 -DE/DX = 0.0 ! ! R20 R(16,17) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6726 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1547 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.9799 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.822 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.0138 -DE/DX = 0.0 ! ! A8 A(3,2,17) 104.0188 -DE/DX = 0.0 ! ! A9 A(9,2,17) 110.0632 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3586 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.6044 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.0336 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3607 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.5855 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.0535 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7476 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.3285 -DE/DX = 0.0 ! ! A18 A(4,5,16) 108.3675 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.714 -DE/DX = 0.0 ! ! A20 A(6,5,16) 106.7967 -DE/DX = 0.0 ! ! A21 A(12,5,16) 103.3239 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9744 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.9837 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.0238 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6087 -DE/DX = 0.0 ! ! A26 A(3,10,18) 123.4198 -DE/DX = 0.0 ! ! A27 A(7,10,18) 112.9636 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.3897 -DE/DX = 0.0 ! ! A29 A(4,11,19) 123.5601 -DE/DX = 0.0 ! ! A30 A(14,11,19) 113.0464 -DE/DX = 0.0 ! ! A31 A(5,16,17) 116.5649 -DE/DX = 0.0 ! ! A32 A(2,17,15) 107.0713 -DE/DX = 0.0 ! ! A33 A(2,17,16) 96.9288 -DE/DX = 0.0 ! ! A34 A(15,17,16) 111.2816 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 50.7314 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 178.9784 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) -60.6176 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -128.9054 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -0.6584 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) 119.7456 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -179.4918 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -178.3099 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) 0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -50.0059 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 130.6321 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -178.7808 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 1.8573 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) 61.8645 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) -117.4974 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) 168.5742 -DE/DX = 0.0 ! ! D18 D(1,2,17,16) 53.7527 -DE/DX = 0.0 ! ! D19 D(3,2,17,15) 52.8889 -DE/DX = 0.0 ! ! D20 D(3,2,17,16) -61.9326 -DE/DX = 0.0 ! ! D21 D(9,2,17,15) -68.455 -DE/DX = 0.0 ! ! D22 D(9,2,17,16) 176.7235 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -0.1378 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -179.9597 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 179.2058 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) -0.6161 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -0.1517 -DE/DX = 0.0 ! ! D28 D(2,3,10,18) 178.7576 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) -179.431 -DE/DX = 0.0 ! ! D30 D(4,3,10,18) -0.5217 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 50.4235 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) -179.9341 -DE/DX = 0.0 ! ! D33 D(3,4,5,16) -65.3136 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -129.7474 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -0.105 -DE/DX = 0.0 ! ! D36 D(11,4,5,16) 114.5155 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) 0.097 -DE/DX = 0.0 ! ! D38 D(3,4,11,19) 179.3383 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) -179.7087 -DE/DX = 0.0 ! ! D40 D(5,4,11,19) -0.4674 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -53.1872 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) 128.2675 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) 177.3835 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) -1.1618 -DE/DX = 0.0 ! ! D45 D(16,5,6,1) 63.5596 -DE/DX = 0.0 ! ! D46 D(16,5,6,13) -114.9857 -DE/DX = 0.0 ! ! D47 D(4,5,16,17) 57.258 -DE/DX = 0.0 ! ! D48 D(6,5,16,17) -59.7406 -DE/DX = 0.0 ! ! D49 D(12,5,16,17) 178.9076 -DE/DX = 0.0 ! ! D50 D(5,16,17,2) 3.554 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 12:25:44 2017.