Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2244. 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 18-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo extension product opt.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 -0.07241 -1.5104 1.19658 C 0.49798 -1.42963 -0.19671 C 1.58972 -0.35766 -0.2163 C 1.10214 0.94289 0.31005 C -0.30427 0.86123 0.84447 C -0.47913 -0.33997 1.71492 H -0.14972 -2.47422 1.6776 H 0.80181 -2.40145 -0.63386 C 2.82233 -0.6022 -0.66114 C 1.80564 2.07853 0.31162 H -0.65456 1.79751 1.31463 H -0.94629 -0.21426 2.68477 S -1.31979 0.48187 -0.69251 O -2.68451 0.24277 -0.24389 O -0.53343 -0.96647 -1.09923 H 2.8118 2.15643 -0.07517 H 1.43366 3.01279 0.70508 H 3.60966 0.1392 -0.68041 H 3.13837 -1.564 -1.04144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5077 estimate D2E/DX2 ! ! R2 R(1,6) 1.3431 estimate D2E/DX2 ! ! R3 R(1,7) 1.08 estimate D2E/DX2 ! ! R4 R(2,3) 1.5302 estimate D2E/DX2 ! ! R5 R(2,8) 1.1081 estimate D2E/DX2 ! ! R6 R(2,15) 1.4467 estimate D2E/DX2 ! ! R7 R(3,4) 1.4853 estimate D2E/DX2 ! ! R8 R(3,9) 1.333 estimate D2E/DX2 ! ! R9 R(4,5) 1.5067 estimate D2E/DX2 ! ! R10 R(4,10) 1.3359 estimate D2E/DX2 ! ! R11 R(5,6) 1.4937 estimate D2E/DX2 ! ! R12 R(5,11) 1.1047 estimate D2E/DX2 ! ! R13 R(5,13) 1.8808 estimate D2E/DX2 ! ! R14 R(6,12) 1.0838 estimate D2E/DX2 ! ! R15 R(9,18) 1.0816 estimate D2E/DX2 ! ! R16 R(9,19) 1.0815 estimate D2E/DX2 ! ! R17 R(10,16) 1.0808 estimate D2E/DX2 ! ! R18 R(10,17) 1.0798 estimate D2E/DX2 ! ! R19 R(13,14) 1.4563 estimate D2E/DX2 ! ! R20 R(13,15) 1.6975 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.1197 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.1116 estimate D2E/DX2 ! ! A3 A(6,1,7) 125.742 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.6202 estimate D2E/DX2 ! ! A5 A(1,2,8) 114.9182 estimate D2E/DX2 ! ! A6 A(1,2,15) 108.9016 estimate D2E/DX2 ! ! A7 A(3,2,8) 114.4392 estimate D2E/DX2 ! ! A8 A(3,2,15) 106.0457 estimate D2E/DX2 ! ! A9 A(8,2,15) 103.306 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.003 estimate D2E/DX2 ! ! A11 A(2,3,9) 122.3769 estimate D2E/DX2 ! ! A12 A(4,3,9) 125.6201 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.6218 estimate D2E/DX2 ! ! A14 A(3,4,10) 124.8824 estimate D2E/DX2 ! ! A15 A(5,4,10) 122.4932 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.0724 estimate D2E/DX2 ! ! A17 A(4,5,11) 113.6408 estimate D2E/DX2 ! ! A18 A(4,5,13) 103.0069 estimate D2E/DX2 ! ! A19 A(6,5,11) 113.3555 estimate D2E/DX2 ! ! A20 A(6,5,13) 104.5249 estimate D2E/DX2 ! ! A21 A(11,5,13) 110.3361 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.1315 estimate D2E/DX2 ! ! A23 A(1,6,12) 125.2355 estimate D2E/DX2 ! ! A24 A(5,6,12) 118.5975 estimate D2E/DX2 ! ! A25 A(3,9,18) 123.5917 estimate D2E/DX2 ! ! A26 A(3,9,19) 123.4154 estimate D2E/DX2 ! ! A27 A(18,9,19) 112.9929 estimate D2E/DX2 ! ! A28 A(4,10,16) 123.4443 estimate D2E/DX2 ! ! A29 A(4,10,17) 123.6783 estimate D2E/DX2 ! ! A30 A(16,10,17) 112.8759 estimate D2E/DX2 ! ! A31 A(5,13,14) 106.6997 estimate D2E/DX2 ! ! A32 A(5,13,15) 96.7631 estimate D2E/DX2 ! ! A33 A(14,13,15) 111.5822 estimate D2E/DX2 ! ! A34 A(2,15,13) 116.9982 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 52.2727 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -178.0904 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -62.7933 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -129.5013 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 0.1356 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 115.4327 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.1933 estimate D2E/DX2 ! ! D8 D(2,1,6,12) 177.6005 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -178.2837 estimate D2E/DX2 ! ! D10 D(7,1,6,12) -0.4899 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -53.3581 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 126.6196 estimate D2E/DX2 ! ! D13 D(8,2,3,4) 176.7405 estimate D2E/DX2 ! ! D14 D(8,2,3,9) -3.2818 estimate D2E/DX2 ! ! D15 D(15,2,3,4) 63.5524 estimate D2E/DX2 ! ! D16 D(15,2,3,9) -116.4699 estimate D2E/DX2 ! ! D17 D(1,2,15,13) 53.7864 estimate D2E/DX2 ! ! D18 D(3,2,15,13) -62.935 estimate D2E/DX2 ! ! D19 D(8,2,15,13) 176.375 estimate D2E/DX2 ! ! D20 D(2,3,4,5) 4.9899 estimate D2E/DX2 ! ! D21 D(2,3,4,10) -174.4383 estimate D2E/DX2 ! ! D22 D(9,3,4,5) -174.9869 estimate D2E/DX2 ! ! D23 D(9,3,4,10) 5.5849 estimate D2E/DX2 ! ! D24 D(2,3,9,18) -179.7617 estimate D2E/DX2 ! ! D25 D(2,3,9,19) 0.2922 estimate D2E/DX2 ! ! D26 D(4,3,9,18) 0.2129 estimate D2E/DX2 ! ! D27 D(4,3,9,19) -179.7332 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 46.077 estimate D2E/DX2 ! ! D29 D(3,4,5,11) 175.3068 estimate D2E/DX2 ! ! D30 D(3,4,5,13) -65.3219 estimate D2E/DX2 ! ! D31 D(10,4,5,6) -134.4791 estimate D2E/DX2 ! ! D32 D(10,4,5,11) -5.2493 estimate D2E/DX2 ! ! D33 D(10,4,5,13) 114.1221 estimate D2E/DX2 ! ! D34 D(3,4,10,16) -0.0931 estimate D2E/DX2 ! ! D35 D(3,4,10,17) -179.6233 estimate D2E/DX2 ! ! D36 D(5,4,10,16) -179.4674 estimate D2E/DX2 ! ! D37 D(5,4,10,17) 1.0024 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -50.6958 estimate D2E/DX2 ! ! D39 D(4,5,6,12) 131.3565 estimate D2E/DX2 ! ! D40 D(11,5,6,1) 179.9229 estimate D2E/DX2 ! ! D41 D(11,5,6,12) 1.9751 estimate D2E/DX2 ! ! D42 D(13,5,6,1) 59.7297 estimate D2E/DX2 ! ! D43 D(13,5,6,12) -118.218 estimate D2E/DX2 ! ! D44 D(4,5,13,14) 174.0268 estimate D2E/DX2 ! ! D45 D(4,5,13,15) 59.0468 estimate D2E/DX2 ! ! D46 D(6,5,13,14) 57.8563 estimate D2E/DX2 ! ! D47 D(6,5,13,15) -57.1237 estimate D2E/DX2 ! ! D48 D(11,5,13,14) -64.3364 estimate D2E/DX2 ! ! D49 D(11,5,13,15) -179.3165 estimate D2E/DX2 ! ! D50 D(5,13,15,2) 2.9584 estimate D2E/DX2 ! ! D51 D(14,13,15,2) -108.0249 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 -0.072414 -1.510403 1.196575 2 6 0 0.497983 -1.429628 -0.196706 3 6 0 1.589722 -0.357664 -0.216297 4 6 0 1.102136 0.942885 0.310045 5 6 0 -0.304268 0.861231 0.844468 6 6 0 -0.479131 -0.339969 1.714917 7 1 0 -0.149715 -2.474216 1.677603 8 1 0 0.801809 -2.401445 -0.633858 9 6 0 2.822334 -0.602200 -0.661142 10 6 0 1.805635 2.078526 0.311622 11 1 0 -0.654560 1.797508 1.314625 12 1 0 -0.946286 -0.214256 2.684768 13 16 0 -1.319794 0.481874 -0.692507 14 8 0 -2.684513 0.242773 -0.243887 15 8 0 -0.533431 -0.966465 -1.099228 16 1 0 2.811795 2.156434 -0.075167 17 1 0 1.433657 3.012794 0.705082 18 1 0 3.609663 0.139197 -0.680408 19 1 0 3.138371 -1.563998 -1.041443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507683 0.000000 3 C 2.467329 1.530158 0.000000 4 C 2.860791 2.500123 1.485329 0.000000 5 C 2.408814 2.641152 2.489603 1.506734 0.000000 6 C 1.343135 2.407574 2.830204 2.473820 1.493700 7 H 1.079953 2.241364 3.330509 3.887663 3.441396 8 H 2.215560 1.108080 2.229844 3.487935 3.748854 9 C 3.557459 2.510567 1.333048 2.507902 3.766183 10 C 4.146157 3.778293 2.502067 1.335887 2.493476 11 H 3.360819 3.745248 3.467750 2.196712 1.104702 12 H 2.158325 3.444697 3.855915 3.342801 2.226109 13 S 3.015585 2.684022 3.065434 2.661463 1.880823 14 O 3.460003 3.595474 4.316291 3.890464 2.689344 15 O 2.403979 1.446679 2.378652 2.882143 2.677862 16 H 4.835461 4.269466 2.798941 2.131671 3.497589 17 H 4.792612 4.628587 3.497611 2.133186 2.769302 18 H 4.449937 3.518200 2.131298 2.813290 4.262093 19 H 3.914171 2.775479 2.129418 3.501033 4.614126 6 7 8 9 10 6 C 0.000000 7 H 2.159842 0.000000 8 H 3.377460 2.500709 0.000000 9 C 4.076039 4.219863 2.705651 0.000000 10 C 3.610888 5.139723 4.687402 3.027580 0.000000 11 H 2.181700 4.316740 4.852711 4.663802 2.671619 12 H 1.083812 2.599293 4.341994 5.054514 4.296713 13 S 2.679147 3.965473 3.580247 4.281755 3.650463 14 O 3.006694 4.183223 4.392995 5.586899 4.882623 15 O 2.883550 3.182977 2.014597 3.403787 4.090684 16 H 4.501847 5.769373 5.012628 2.820202 1.080756 17 H 3.989930 5.793112 5.613018 4.106479 1.079831 18 H 4.762921 5.150055 3.786961 1.081632 2.828363 19 H 4.709786 4.362708 2.515346 1.081464 4.107913 11 12 13 14 15 11 H 0.000000 12 H 2.451447 0.000000 13 S 2.490383 3.468442 0.000000 14 O 2.994473 3.436179 1.456327 0.000000 15 O 3.671635 3.880064 1.697491 2.611708 0.000000 16 H 3.751795 5.230735 4.500587 5.822368 4.689535 17 H 2.491809 4.471816 3.992531 5.053007 4.791604 18 H 4.991368 5.675034 4.941368 6.310145 4.308495 19 H 5.589016 5.691298 4.917579 6.148699 3.720553 16 17 18 19 16 H 0.000000 17 H 1.800390 0.000000 18 H 2.252145 3.861625 0.000000 19 H 3.857714 5.186851 1.803701 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 -0.171622 -1.342838 1.361039 2 6 0 0.399887 -1.460643 -0.029144 3 6 0 1.522166 -0.432222 -0.184786 4 6 0 1.072779 0.939284 0.166254 5 6 0 -0.335020 0.968425 0.702444 6 6 0 -0.543943 -0.103654 1.721334 7 1 0 -0.276432 -2.233172 1.963217 8 1 0 0.675163 -2.489451 -0.335116 9 6 0 2.746873 -0.767973 -0.590225 10 6 0 1.808838 2.044742 0.022120 11 1 0 -0.657747 1.967646 1.045625 12 1 0 -1.006579 0.160681 2.665126 13 16 0 -1.362182 0.421519 -0.775165 14 8 0 -2.732929 0.282247 -0.303420 15 8 0 -0.618335 -1.089475 -0.987444 16 1 0 2.816556 2.042631 -0.368434 17 1 0 1.464321 3.032607 0.289451 18 1 0 3.555306 -0.058363 -0.703439 19 1 0 3.034685 -1.779798 -0.841097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586115 0.9800189 0.8654243 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1734253306 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) = -0.340755671857E-01 A.U. after 20 cycles NFock= 19 Conv=0.51D-08 -V/T= 0.9990 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17452 -1.11417 -1.04111 -1.01075 -0.99246 Alpha occ. eigenvalues -- -0.90443 -0.86747 -0.80189 -0.78410 -0.71294 Alpha occ. eigenvalues -- -0.64623 -0.64034 -0.61317 -0.60092 -0.56076 Alpha occ. eigenvalues -- -0.54954 -0.53107 -0.52515 -0.50995 -0.48444 Alpha occ. eigenvalues -- -0.47805 -0.47419 -0.45595 -0.43666 -0.41088 Alpha occ. eigenvalues -- -0.40035 -0.38620 -0.36642 -0.32418 Alpha virt. eigenvalues -- -0.01185 -0.00302 0.01391 0.03077 0.04609 Alpha virt. eigenvalues -- 0.05548 0.11175 0.11467 0.12639 0.13104 Alpha virt. eigenvalues -- 0.13531 0.14637 0.18443 0.18830 0.19450 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20565 0.20891 Alpha virt. eigenvalues -- 0.21121 0.21372 0.21573 0.21763 0.22618 Alpha virt. eigenvalues -- 0.22677 0.23120 0.26578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269169 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838074 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.048512 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909954 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422856 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062046 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 C 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 0.830762 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850792 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.319982 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384126 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.818446 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845671 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 H 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 S 4.812812 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.659108 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572911 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834982 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838126 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840688 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.840985 Mulliken charges: 1 1 C -0.269169 2 C 0.161926 3 C -0.048512 4 C 0.090046 5 C -0.422856 6 C -0.062046 7 H 0.169238 8 H 0.149208 9 C -0.319982 10 C -0.384126 11 H 0.181554 12 H 0.154329 13 S 1.187188 14 O -0.659108 15 O -0.572911 16 H 0.165018 17 H 0.161874 18 H 0.159312 19 H 0.159015 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099931 2 C 0.311134 3 C -0.048512 4 C 0.090046 5 C -0.241302 6 C 0.092284 9 C -0.001655 10 C -0.057233 13 S 1.187188 14 O -0.659108 15 O -0.572911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6799 Y= 1.0856 Z= 0.5270 Tot= 3.8727 N-N= 3.511734253306D+02 E-N=-6.303170993520D+02 KE=-3.450136750572D+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 -0.000027317 0.000025038 -0.000041307 2 6 -0.000001697 0.000035700 -0.000050678 3 6 0.000119647 -0.000035349 -0.000029419 4 6 0.000029398 0.000007355 -0.000029044 5 6 -0.000000344 0.000018977 -0.000030768 6 6 0.000004208 0.000003792 -0.000028415 7 1 -0.000004071 0.000004743 -0.000006276 8 1 -0.000003312 0.000005966 -0.000004648 9 6 -0.000064500 -0.000020545 0.000144435 10 6 0.000015999 -0.000010879 -0.000040203 11 1 0.000002642 -0.000000435 -0.000003807 12 1 0.000000675 0.000000592 -0.000002830 13 16 -0.000240184 -0.000029541 0.000089278 14 8 0.000184735 -0.000086586 0.000052800 15 8 0.000016224 0.000100362 -0.000047802 16 1 -0.000006836 -0.000003360 0.000000134 17 1 0.000003588 -0.000001653 -0.000006487 18 1 -0.000021616 -0.000018274 0.000017761 19 1 -0.000007239 0.000004097 0.000017277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240184 RMS 0.000056201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150897 RMS 0.000050104 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 --- 0.00847 0.01180 0.01266 0.01321 0.01773 Eigenvalues --- 0.01958 0.02039 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04922 0.05117 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10602 0.11759 0.12436 Eigenvalues --- 0.14138 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18162 0.20701 0.21571 Eigenvalues --- 0.24998 0.25000 0.28035 0.28971 0.29901 Eigenvalues --- 0.31071 0.32000 0.32804 0.33167 0.34150 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58792 Eigenvalues --- 0.93169 RFO step: Lambda=-1.08475632D-05 EMin= 8.47241554D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00594002 RMS(Int)= 0.00001379 Iteration 2 RMS(Cart)= 0.00002014 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84911 -0.00005 0.00000 -0.00003 -0.00003 2.84908 R2 2.53816 -0.00005 0.00000 0.00007 0.00007 2.53823 R3 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R4 2.89158 -0.00003 0.00000 -0.00046 -0.00046 2.89112 R5 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09395 R6 2.73383 0.00002 0.00000 0.00012 0.00012 2.73395 R7 2.80687 0.00000 0.00000 -0.00020 -0.00020 2.80666 R8 2.51910 -0.00014 0.00000 -0.00024 -0.00024 2.51886 R9 2.84731 0.00006 0.00000 0.00035 0.00035 2.84767 R10 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R11 2.82268 -0.00005 0.00000 -0.00004 -0.00004 2.82265 R12 2.08758 0.00000 0.00000 -0.00001 -0.00001 2.08758 R13 3.55424 -0.00006 0.00000 -0.00045 -0.00045 3.55379 R14 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R15 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R16 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 R17 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R18 2.04058 -0.00001 0.00000 -0.00001 -0.00001 2.04057 R19 2.75206 -0.00014 0.00000 -0.00015 -0.00015 2.75191 R20 3.20779 -0.00004 0.00000 -0.00014 -0.00014 3.20765 A1 2.00922 0.00002 0.00000 0.00001 0.00000 2.00922 A2 2.07889 -0.00001 0.00000 0.00002 0.00003 2.07891 A3 2.19461 -0.00001 0.00000 0.00004 0.00004 2.19465 A4 1.89578 -0.00005 0.00000 -0.00107 -0.00107 1.89471 A5 2.00570 0.00001 0.00000 0.00019 0.00019 2.00589 A6 1.90069 -0.00007 0.00000 0.00016 0.00016 1.90085 A7 1.99734 -0.00001 0.00000 -0.00011 -0.00011 1.99723 A8 1.85085 0.00012 0.00000 0.00087 0.00086 1.85171 A9 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A10 1.95482 0.00002 0.00000 -0.00035 -0.00036 1.95446 A11 2.13588 -0.00004 0.00000 0.00007 0.00007 2.13595 A12 2.19248 0.00002 0.00000 0.00028 0.00029 2.19277 A13 1.96562 -0.00003 0.00000 0.00001 0.00000 1.96562 A14 2.17961 -0.00004 0.00000 -0.00021 -0.00021 2.17940 A15 2.13791 0.00007 0.00000 0.00023 0.00023 2.13814 A16 1.93858 -0.00002 0.00000 0.00028 0.00028 1.93886 A17 1.98341 0.00001 0.00000 0.00005 0.00006 1.98346 A18 1.79781 0.00010 0.00000 0.00124 0.00124 1.79905 A19 1.97843 0.00000 0.00000 0.00013 0.00013 1.97856 A20 1.82430 -0.00010 0.00000 -0.00166 -0.00166 1.82265 A21 1.92573 0.00000 0.00000 -0.00011 -0.00011 1.92562 A22 2.02688 0.00001 0.00000 -0.00010 -0.00010 2.02677 A23 2.18577 0.00000 0.00000 0.00002 0.00002 2.18579 A24 2.06992 -0.00001 0.00000 0.00000 0.00000 2.06992 A25 2.15708 -0.00001 0.00000 -0.00003 -0.00003 2.15705 A26 2.15401 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A27 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A28 2.15451 -0.00001 0.00000 -0.00004 -0.00004 2.15446 A29 2.15859 0.00001 0.00000 0.00005 0.00005 2.15864 A30 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 A31 1.86226 -0.00009 0.00000 -0.00075 -0.00075 1.86152 A32 1.68884 0.00004 0.00000 -0.00032 -0.00033 1.68851 A33 1.94748 -0.00002 0.00000 -0.00112 -0.00112 1.94635 A34 2.04200 -0.00004 0.00000 0.00016 0.00014 2.04215 D1 0.91233 0.00002 0.00000 -0.00119 -0.00119 0.91114 D2 -3.10826 -0.00003 0.00000 -0.00213 -0.00213 -3.11039 D3 -1.09595 -0.00006 0.00000 -0.00172 -0.00172 -1.09767 D4 -2.26022 0.00004 0.00000 0.00112 0.00112 -2.25911 D5 0.00237 -0.00001 0.00000 0.00017 0.00017 0.00254 D6 2.01468 -0.00004 0.00000 0.00058 0.00058 2.01526 D7 -0.00337 0.00002 0.00000 0.00413 0.00413 0.00076 D8 3.09971 0.00001 0.00000 0.00157 0.00157 3.10128 D9 -3.11164 0.00000 0.00000 0.00165 0.00165 -3.10999 D10 -0.00855 -0.00001 0.00000 -0.00091 -0.00091 -0.00946 D11 -0.93127 -0.00006 0.00000 -0.00550 -0.00550 -0.93677 D12 2.20993 -0.00007 0.00000 -0.00768 -0.00768 2.20225 D13 3.08470 -0.00002 0.00000 -0.00473 -0.00473 3.07998 D14 -0.05728 -0.00003 0.00000 -0.00691 -0.00691 -0.06419 D15 1.10920 -0.00010 0.00000 -0.00539 -0.00539 1.10381 D16 -2.03278 -0.00010 0.00000 -0.00757 -0.00757 -2.04036 D17 0.93875 -0.00003 0.00000 -0.00600 -0.00600 0.93275 D18 -1.09842 0.00000 0.00000 -0.00529 -0.00528 -1.10370 D19 3.07832 -0.00005 0.00000 -0.00562 -0.00562 3.07271 D20 0.08709 0.00007 0.00000 0.00787 0.00787 0.09496 D21 -3.04452 0.00005 0.00000 0.00534 0.00534 -3.03918 D22 -3.05410 0.00008 0.00000 0.01014 0.01013 -3.04396 D23 0.09747 0.00006 0.00000 0.00761 0.00761 0.10508 D24 -3.13743 0.00002 0.00000 0.00168 0.00168 -3.13575 D25 0.00510 -0.00001 0.00000 0.00088 0.00088 0.00598 D26 0.00372 0.00001 0.00000 -0.00081 -0.00081 0.00291 D27 -3.13694 -0.00001 0.00000 -0.00161 -0.00161 -3.13855 D28 0.80419 -0.00003 0.00000 -0.00501 -0.00501 0.79918 D29 3.05968 -0.00004 0.00000 -0.00454 -0.00454 3.05515 D30 -1.14008 0.00004 0.00000 -0.00386 -0.00386 -1.14394 D31 -2.34710 -0.00002 0.00000 -0.00256 -0.00256 -2.34966 D32 -0.09162 -0.00002 0.00000 -0.00208 -0.00208 -0.09370 D33 1.99181 0.00005 0.00000 -0.00141 -0.00140 1.99040 D34 -0.00163 0.00001 0.00000 0.00143 0.00143 -0.00020 D35 -3.13502 0.00001 0.00000 0.00126 0.00126 -3.13376 D36 -3.13230 -0.00001 0.00000 -0.00133 -0.00133 -3.13363 D37 0.01750 -0.00001 0.00000 -0.00150 -0.00150 0.01600 D38 -0.88481 -0.00003 0.00000 -0.00166 -0.00165 -0.88646 D39 2.29260 -0.00002 0.00000 0.00073 0.00073 2.29333 D40 3.14025 -0.00003 0.00000 -0.00209 -0.00209 3.13816 D41 0.03447 -0.00002 0.00000 0.00029 0.00029 0.03477 D42 1.04248 0.00003 0.00000 -0.00095 -0.00095 1.04153 D43 -2.06329 0.00004 0.00000 0.00144 0.00144 -2.06186 D44 3.03734 -0.00013 0.00000 -0.00659 -0.00659 3.03075 D45 1.03056 -0.00009 0.00000 -0.00505 -0.00506 1.02551 D46 1.00978 -0.00010 0.00000 -0.00677 -0.00677 1.00302 D47 -0.99700 -0.00007 0.00000 -0.00523 -0.00523 -1.00223 D48 -1.12288 -0.00005 0.00000 -0.00587 -0.00587 -1.12875 D49 -3.12966 -0.00002 0.00000 -0.00433 -0.00433 -3.13399 D50 0.05163 0.00006 0.00000 0.00782 0.00782 0.05945 D51 -1.88539 0.00015 0.00000 0.00911 0.00911 -1.87628 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.023073 0.001800 NO RMS Displacement 0.005938 0.001200 NO Predicted change in Energy=-5.429867D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073759 -1.510650 1.191870 2 6 0 0.496524 -1.427179 -0.201283 3 6 0 1.589882 -0.357142 -0.216570 4 6 0 1.101617 0.944127 0.307053 5 6 0 -0.303555 0.861913 0.845146 6 6 0 -0.476824 -0.340614 1.714046 7 1 0 -0.151864 -2.475477 1.670708 8 1 0 0.799327 -2.398176 -0.640944 9 6 0 2.824629 -0.604405 -0.653542 10 6 0 1.804617 2.080070 0.305965 11 1 0 -0.652567 1.797593 1.317429 12 1 0 -0.942103 -0.216381 2.684984 13 16 0 -1.324830 0.483420 -0.687936 14 8 0 -2.685541 0.235413 -0.232295 15 8 0 -0.534270 -0.960263 -1.102685 16 1 0 2.810174 2.157806 -0.082395 17 1 0 1.432790 3.014797 0.698454 18 1 0 3.613540 0.135351 -0.668198 19 1 0 3.141208 -1.567225 -1.030745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507669 0.000000 3 C 2.466169 1.529917 0.000000 4 C 2.861877 2.499527 1.485222 0.000000 5 C 2.408751 2.641039 2.489667 1.506921 0.000000 6 C 1.343173 2.407596 2.828220 2.474199 1.493680 7 H 1.079943 2.241359 3.329091 3.889018 3.441328 8 H 2.215669 1.108073 2.229550 3.487271 3.748732 9 C 3.553516 2.510292 1.332922 2.507880 3.765858 10 C 4.148059 3.777460 2.501830 1.335881 2.493794 11 H 3.360841 3.745137 3.467653 2.196913 1.104698 12 H 2.158366 3.444738 3.853542 3.343370 2.226088 13 S 3.012502 2.684130 3.069899 2.662686 1.880585 14 O 3.449404 3.590364 4.316320 3.890467 2.688352 15 O 2.404159 1.446745 2.379281 2.879269 2.677238 16 H 4.837188 4.268399 2.798585 2.131632 3.497854 17 H 4.795083 4.627880 3.497416 2.133201 2.769715 18 H 4.445824 3.517855 2.131128 2.813359 4.261659 19 H 3.908865 2.775243 2.129270 3.500931 4.613683 6 7 8 9 10 6 C 0.000000 7 H 2.159888 0.000000 8 H 3.377588 2.500895 0.000000 9 C 4.071197 4.214565 2.705479 0.000000 10 C 3.612114 5.142309 4.686355 3.027785 0.000000 11 H 2.181769 4.316785 4.852597 4.663176 2.672191 12 H 1.083808 2.599374 4.342189 5.048226 4.298591 13 S 2.677249 3.961581 3.580202 4.289820 3.651105 14 O 2.999747 4.170116 4.387150 5.589697 4.884056 15 O 2.884656 3.183366 2.014764 3.407428 4.086357 16 H 4.502628 5.771859 5.011232 2.820678 1.080746 17 H 3.992096 5.796509 5.612089 4.106548 1.079824 18 H 4.757385 5.144432 3.786727 1.081590 2.828980 19 H 4.704105 4.355123 2.515319 1.081446 4.108044 11 12 13 14 15 11 H 0.000000 12 H 2.451556 0.000000 13 S 2.490076 3.465948 0.000000 14 O 2.995836 3.428441 1.456246 0.000000 15 O 3.671065 3.881511 1.697417 2.610592 0.000000 16 H 3.752311 5.232087 4.502056 5.824170 4.684939 17 H 2.492675 4.475146 3.991794 5.054891 4.786913 18 H 4.990534 5.667577 4.950661 6.314939 4.312016 19 H 5.588260 5.683735 4.926272 6.151263 3.725951 16 17 18 19 16 H 0.000000 17 H 1.800375 0.000000 18 H 2.253638 3.861945 0.000000 19 H 3.858083 5.186882 1.803692 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 -0.173954 -1.345304 1.354254 2 6 0 0.399198 -1.459305 -0.035554 3 6 0 1.523418 -0.432357 -0.184396 4 6 0 1.073201 0.939305 0.164505 5 6 0 -0.334034 0.968124 0.702715 6 6 0 -0.542848 -0.106371 1.719050 7 1 0 -0.280499 -2.237412 1.953479 8 1 0 0.673659 -2.487377 -0.344689 9 6 0 2.750607 -0.769728 -0.580463 10 6 0 1.809152 2.044720 0.019558 11 1 0 -0.655734 1.966749 1.048568 12 1 0 -1.004758 0.155841 2.663785 13 16 0 -1.365213 0.424233 -0.772904 14 8 0 -2.732820 0.276768 -0.294828 15 8 0 -0.617052 -1.083259 -0.994144 16 1 0 2.816741 2.042407 -0.371302 17 1 0 1.464657 3.032741 0.286313 18 1 0 3.560842 -0.061246 -0.687275 19 1 0 3.039048 -1.782015 -0.828663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619873 0.9798718 0.8647309 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2048536704 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo extension product opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000755 -0.000006 -0.000017 Ang= -0.09 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) = -0.340830438548E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9990 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 0.000156906 0.000045559 0.000129147 2 6 -0.000149866 -0.000106872 -0.000100877 3 6 -0.000008070 0.000040478 -0.000110083 4 6 -0.000015228 0.000026369 0.000234271 5 6 0.000125994 0.000120464 -0.000092630 6 6 -0.000142664 -0.000107902 -0.000027440 7 1 -0.000024598 0.000000323 -0.000006579 8 1 -0.000030595 -0.000001760 -0.000018067 9 6 0.000077750 -0.000041572 0.000110397 10 6 -0.000040668 0.000013321 -0.000062364 11 1 0.000044250 0.000005553 0.000004426 12 1 0.000021551 -0.000002443 0.000011567 13 16 -0.000058385 -0.000092360 -0.000024412 14 8 -0.000023890 -0.000015853 0.000029994 15 8 0.000080798 0.000112990 -0.000025514 16 1 -0.000009126 0.000000311 -0.000021670 17 1 -0.000000219 0.000000123 -0.000013161 18 1 -0.000002275 -0.000002041 -0.000001886 19 1 -0.000001663 0.000005313 -0.000015117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234271 RMS 0.000071841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088191 RMS 0.000028979 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= -7.48D-06 DEPred=-5.43D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 5.0454D-01 9.8285D-02 Trust test= 1.38D+00 RLast= 3.28D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00406 0.01176 0.01320 0.01450 0.01778 Eigenvalues --- 0.01971 0.02089 0.02937 0.02944 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05422 0.07139 Eigenvalues --- 0.08047 0.08221 0.10619 0.11728 0.12416 Eigenvalues --- 0.14079 0.15974 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.18168 0.20773 0.21706 Eigenvalues --- 0.24998 0.25032 0.28139 0.29058 0.30022 Eigenvalues --- 0.31329 0.32310 0.32805 0.33168 0.34250 Eigenvalues --- 0.35538 0.35801 0.35820 0.35903 0.36000 Eigenvalues --- 0.36015 0.37184 0.51683 0.58136 0.59138 Eigenvalues --- 0.93459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.55720252D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60750 -0.60750 Iteration 1 RMS(Cart)= 0.00698696 RMS(Int)= 0.00001505 Iteration 2 RMS(Cart)= 0.00002354 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84908 0.00005 -0.00002 0.00033 0.00031 2.84939 R2 2.53823 -0.00002 0.00004 0.00001 0.00005 2.53828 R3 2.04080 0.00000 -0.00001 0.00000 -0.00001 2.04078 R4 2.89112 0.00008 -0.00028 0.00031 0.00003 2.89115 R5 2.09395 0.00000 -0.00001 0.00000 0.00000 2.09395 R6 2.73395 -0.00002 0.00008 0.00000 0.00008 2.73403 R7 2.80666 0.00006 -0.00012 0.00031 0.00019 2.80685 R8 2.51886 0.00004 -0.00014 0.00018 0.00003 2.51889 R9 2.84767 -0.00009 0.00021 -0.00032 -0.00011 2.84756 R10 2.52445 -0.00001 -0.00001 -0.00004 -0.00004 2.52440 R11 2.82265 0.00008 -0.00002 0.00048 0.00046 2.82311 R12 2.08758 -0.00001 -0.00001 -0.00003 -0.00004 2.08754 R13 3.55379 0.00005 -0.00027 0.00017 -0.00010 3.55369 R14 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R15 2.04391 0.00000 -0.00005 0.00000 -0.00004 2.04386 R16 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04362 R17 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R18 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04055 R19 2.75191 0.00003 -0.00009 0.00009 0.00000 2.75191 R20 3.20765 -0.00004 -0.00008 -0.00022 -0.00030 3.20735 A1 2.00922 0.00000 0.00000 -0.00002 -0.00003 2.00919 A2 2.07891 0.00000 0.00002 0.00004 0.00006 2.07897 A3 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19460 A4 1.89471 -0.00006 -0.00065 -0.00127 -0.00192 1.89278 A5 2.00589 0.00001 0.00011 0.00021 0.00033 2.00621 A6 1.90085 0.00002 0.00010 0.00106 0.00116 1.90201 A7 1.99723 0.00002 -0.00007 0.00037 0.00031 1.99754 A8 1.85171 0.00001 0.00053 -0.00002 0.00050 1.85221 A9 1.80318 -0.00001 0.00009 -0.00022 -0.00012 1.80306 A10 1.95446 0.00000 -0.00022 -0.00025 -0.00049 1.95397 A11 2.13595 0.00000 0.00004 0.00017 0.00022 2.13617 A12 2.19277 0.00000 0.00018 0.00007 0.00025 2.19303 A13 1.96562 0.00000 0.00000 0.00013 0.00011 1.96573 A14 2.17940 0.00000 -0.00013 -0.00005 -0.00017 2.17923 A15 2.13814 0.00001 0.00014 -0.00010 0.00004 2.13818 A16 1.93886 0.00000 0.00017 0.00039 0.00056 1.93942 A17 1.98346 -0.00003 0.00003 -0.00046 -0.00043 1.98303 A18 1.79905 0.00004 0.00075 0.00040 0.00115 1.80020 A19 1.97856 0.00001 0.00008 0.00025 0.00033 1.97889 A20 1.82265 -0.00005 -0.00101 -0.00085 -0.00185 1.82079 A21 1.92562 0.00002 -0.00007 0.00025 0.00018 1.92580 A22 2.02677 0.00000 -0.00006 0.00002 -0.00005 2.02672 A23 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A24 2.06992 0.00001 0.00000 0.00008 0.00008 2.07000 A25 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15702 A26 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A27 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A28 2.15446 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A29 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A30 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A31 1.86152 0.00000 -0.00045 0.00009 -0.00036 1.86116 A32 1.68851 0.00002 -0.00020 -0.00029 -0.00051 1.68800 A33 1.94635 0.00001 -0.00068 0.00018 -0.00049 1.94586 A34 2.04215 0.00001 0.00009 0.00044 0.00051 2.04266 D1 0.91114 0.00003 -0.00072 0.00198 0.00125 0.91240 D2 -3.11039 0.00002 -0.00129 0.00155 0.00026 -3.11014 D3 -1.09767 0.00004 -0.00105 0.00212 0.00108 -1.09659 D4 -2.25911 0.00000 0.00068 0.00019 0.00086 -2.25825 D5 0.00254 -0.00002 0.00011 -0.00024 -0.00013 0.00241 D6 2.01526 0.00000 0.00035 0.00033 0.00069 2.01595 D7 0.00076 -0.00005 0.00251 -0.00163 0.00088 0.00164 D8 3.10128 -0.00002 0.00095 0.00011 0.00106 3.10234 D9 -3.10999 0.00000 0.00100 0.00029 0.00130 -3.10869 D10 -0.00946 0.00002 -0.00055 0.00203 0.00148 -0.00799 D11 -0.93677 -0.00004 -0.00334 -0.00261 -0.00595 -0.94273 D12 2.20225 -0.00005 -0.00467 -0.00511 -0.00978 2.19247 D13 3.07998 -0.00002 -0.00287 -0.00210 -0.00498 3.07500 D14 -0.06419 -0.00003 -0.00420 -0.00461 -0.00881 -0.07299 D15 1.10381 -0.00003 -0.00327 -0.00201 -0.00530 1.09851 D16 -2.04036 -0.00004 -0.00460 -0.00452 -0.00912 -2.04948 D17 0.93275 -0.00005 -0.00364 -0.00290 -0.00654 0.92621 D18 -1.10370 0.00000 -0.00321 -0.00193 -0.00514 -1.10884 D19 3.07271 -0.00003 -0.00341 -0.00224 -0.00565 3.06705 D20 0.09496 0.00002 0.00478 0.00276 0.00754 0.10250 D21 -3.03918 0.00006 0.00325 0.00666 0.00991 -3.02927 D22 -3.04396 0.00003 0.00616 0.00536 0.01152 -3.03244 D23 0.10508 0.00007 0.00462 0.00926 0.01388 0.11897 D24 -3.13575 0.00000 0.00102 0.00125 0.00227 -3.13348 D25 0.00598 0.00002 0.00053 0.00224 0.00278 0.00875 D26 0.00291 -0.00001 -0.00049 -0.00161 -0.00210 0.00081 D27 -3.13855 0.00001 -0.00098 -0.00061 -0.00159 -3.14014 D28 0.79918 0.00000 -0.00305 -0.00203 -0.00507 0.79411 D29 3.05515 0.00000 -0.00276 -0.00173 -0.00449 3.05066 D30 -1.14394 0.00003 -0.00234 -0.00142 -0.00375 -1.14769 D31 -2.34966 -0.00004 -0.00156 -0.00582 -0.00737 -2.35704 D32 -0.09370 -0.00004 -0.00127 -0.00552 -0.00679 -0.10049 D33 1.99040 -0.00001 -0.00085 -0.00521 -0.00605 1.98435 D34 -0.00020 0.00000 0.00087 -0.00107 -0.00020 -0.00040 D35 -3.13376 -0.00003 0.00077 -0.00266 -0.00189 -3.13565 D36 -3.13363 0.00004 -0.00081 0.00319 0.00238 -3.13125 D37 0.01600 0.00001 -0.00091 0.00160 0.00069 0.01669 D38 -0.88646 -0.00001 -0.00100 0.00138 0.00038 -0.88608 D39 2.29333 -0.00003 0.00044 -0.00023 0.00021 2.29355 D40 3.13816 0.00001 -0.00127 0.00147 0.00020 3.13836 D41 0.03477 -0.00001 0.00018 -0.00015 0.00003 0.03480 D42 1.04153 0.00002 -0.00058 0.00158 0.00099 1.04253 D43 -2.06186 -0.00001 0.00087 -0.00004 0.00083 -2.06103 D44 3.03075 -0.00001 -0.00401 -0.00164 -0.00565 3.02510 D45 1.02551 -0.00003 -0.00307 -0.00175 -0.00483 1.02068 D46 1.00302 -0.00001 -0.00411 -0.00190 -0.00601 0.99701 D47 -1.00223 -0.00003 -0.00318 -0.00201 -0.00519 -1.00741 D48 -1.12875 -0.00001 -0.00356 -0.00183 -0.00539 -1.13414 D49 -3.13399 -0.00003 -0.00263 -0.00194 -0.00457 -3.13856 D50 0.05945 0.00006 0.00475 0.00295 0.00770 0.06716 D51 -1.87628 0.00005 0.00554 0.00293 0.00847 -1.86781 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.028853 0.001800 NO RMS Displacement 0.006986 0.001200 NO Predicted change in Energy=-3.304538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074184 -1.511626 1.187342 2 6 0 0.494739 -1.424793 -0.206340 3 6 0 1.590269 -0.356896 -0.216400 4 6 0 1.101617 0.944885 0.305866 5 6 0 -0.302238 0.862251 0.847162 6 6 0 -0.475132 -0.342564 1.713382 7 1 0 -0.153396 -2.477762 1.663334 8 1 0 0.795647 -2.394744 -0.649590 9 6 0 2.827649 -0.607262 -0.644109 10 6 0 1.802521 2.082073 0.298693 11 1 0 -0.649148 1.797242 1.322301 12 1 0 -0.938335 -0.220464 2.685583 13 16 0 -1.329052 0.486480 -0.682823 14 8 0 -2.686448 0.230896 -0.221514 15 8 0 -0.534969 -0.952548 -1.106273 16 1 0 2.806332 2.160422 -0.094024 17 1 0 1.430123 3.017610 0.688666 18 1 0 3.618440 0.130545 -0.652930 19 1 0 3.144559 -1.570765 -1.019266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507834 0.000000 3 C 2.464609 1.529932 0.000000 4 C 2.862509 2.499206 1.485321 0.000000 5 C 2.408947 2.641138 2.489793 1.506863 0.000000 6 C 1.343199 2.407738 2.826685 2.474826 1.493925 7 H 1.079936 2.241541 3.327438 3.890025 3.441508 8 H 2.216038 1.108071 2.229777 3.487068 3.748818 9 C 3.548623 2.510472 1.332939 2.508147 3.765575 10 C 4.150469 3.776700 2.501788 1.335857 2.493751 11 H 3.361161 3.745228 3.467405 2.196549 1.104677 12 H 2.158375 3.444899 3.851488 3.344024 2.226362 13 S 3.010754 2.684439 3.074292 2.663793 1.880533 14 O 3.441683 3.586291 4.316925 3.890674 2.687961 15 O 2.405320 1.446788 2.379772 2.876248 2.676484 16 H 4.839753 4.267300 2.798335 2.131548 3.497754 17 H 4.798499 4.627194 3.497440 2.133223 2.769795 18 H 4.440585 3.517958 2.131111 2.813688 4.261148 19 H 3.902938 2.775555 2.129292 3.501155 4.613407 6 7 8 9 10 6 C 0.000000 7 H 2.159882 0.000000 8 H 3.377863 2.501438 0.000000 9 C 4.066472 4.208289 2.706318 0.000000 10 C 3.614957 5.145868 4.685609 3.028578 0.000000 11 H 2.182200 4.317144 4.852683 4.662245 2.672000 12 H 1.083808 2.599330 4.342530 5.041736 4.302466 13 S 2.675499 3.958958 3.580070 4.298364 3.649115 14 O 2.993760 4.160028 4.382034 5.593422 4.883474 15 O 2.885501 3.184745 2.014703 3.411747 4.080038 16 H 4.505515 5.775903 5.010095 2.821901 1.080741 17 H 3.996350 5.801433 5.611334 4.107197 1.079810 18 H 4.751905 5.137615 3.787514 1.081566 2.830478 19 H 4.698724 4.346895 2.516544 1.081440 4.108686 11 12 13 14 15 11 H 0.000000 12 H 2.452205 0.000000 13 S 2.490158 3.463898 0.000000 14 O 2.997898 3.422110 1.456246 0.000000 15 O 3.670470 3.882889 1.697256 2.610019 0.000000 16 H 3.752095 5.236160 4.500019 5.823226 4.677555 17 H 2.492821 4.481339 3.987562 5.053747 4.779701 18 H 4.989160 5.659777 4.960369 6.320427 4.316181 19 H 5.587362 5.676200 4.935448 6.154919 3.732116 16 17 18 19 16 H 0.000000 17 H 1.800368 0.000000 18 H 2.256612 3.863128 0.000000 19 H 3.859045 5.187437 1.803668 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 -0.173874 -1.351682 1.345014 2 6 0 0.399559 -1.457981 -0.045467 3 6 0 1.525101 -0.431126 -0.184809 4 6 0 1.072906 0.939497 0.166035 5 6 0 -0.333612 0.965492 0.706098 6 6 0 -0.542189 -0.114643 1.716849 7 1 0 -0.281368 -2.247182 1.938974 8 1 0 0.673416 -2.484302 -0.360886 9 6 0 2.755535 -0.768256 -0.570946 10 6 0 1.805953 2.046501 0.018731 11 1 0 -0.654501 1.962476 1.057331 12 1 0 -1.003304 0.142502 2.663363 13 16 0 -1.368231 0.428033 -0.769404 14 8 0 -2.733109 0.271107 -0.286564 15 8 0 -0.614803 -1.074742 -1.003272 16 1 0 2.812227 2.046297 -0.375495 17 1 0 1.459740 3.033961 0.285282 18 1 0 3.567049 -0.059993 -0.668895 19 1 0 3.045460 -1.780012 -0.819551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647794 0.9797882 0.8640405 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2229605306 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo extension product opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001833 -0.000014 -0.000434 Ang= -0.22 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) = -0.340868872475E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 0.9990 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 0.000026684 0.000051101 0.000019086 2 6 -0.000106372 -0.000068017 -0.000072447 3 6 0.000048742 0.000020054 0.000009079 4 6 -0.000073478 -0.000021950 0.000050978 5 6 0.000080620 0.000007760 0.000040485 6 6 -0.000022437 -0.000046531 -0.000018272 7 1 0.000011221 0.000003000 0.000000482 8 1 -0.000032754 0.000015491 -0.000003729 9 6 -0.000011819 0.000008966 0.000039380 10 6 -0.000052894 0.000049000 -0.000132624 11 1 0.000027315 -0.000014732 0.000029731 12 1 0.000007640 0.000004069 -0.000006646 13 16 0.000073545 -0.000108879 -0.000098050 14 8 -0.000097669 0.000042441 0.000011703 15 8 0.000093238 0.000063849 0.000085138 16 1 0.000013871 -0.000007790 0.000019528 17 1 0.000019165 -0.000009779 0.000032613 18 1 0.000002560 0.000001983 0.000008781 19 1 -0.000007177 0.000009964 -0.000015218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132624 RMS 0.000048920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100125 RMS 0.000025283 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= -3.84D-06 DEPred=-3.30D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-02 DXNew= 5.0454D-01 1.1528D-01 Trust test= 1.16D+00 RLast= 3.84D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00297 0.01176 0.01321 0.01558 0.01789 Eigenvalues --- 0.02027 0.02095 0.02938 0.02970 0.03000 Eigenvalues --- 0.03056 0.04936 0.05118 0.05434 0.07322 Eigenvalues --- 0.08084 0.08218 0.10615 0.11807 0.12528 Eigenvalues --- 0.14166 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16005 0.18125 0.20765 0.21828 Eigenvalues --- 0.25002 0.25068 0.28113 0.29081 0.30086 Eigenvalues --- 0.31336 0.32309 0.32811 0.33168 0.34400 Eigenvalues --- 0.35539 0.35803 0.35819 0.35904 0.36000 Eigenvalues --- 0.36014 0.37382 0.51665 0.58147 0.59140 Eigenvalues --- 0.93682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.94737175D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19675 -0.20118 0.00443 Iteration 1 RMS(Cart)= 0.00275016 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84939 0.00000 0.00006 -0.00014 -0.00008 2.84931 R2 2.53828 -0.00003 0.00001 -0.00008 -0.00007 2.53820 R3 2.04078 0.00000 0.00000 -0.00001 -0.00002 2.04077 R4 2.89115 0.00003 0.00001 0.00013 0.00013 2.89129 R5 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09387 R6 2.73403 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R7 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R8 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R9 2.84756 -0.00008 -0.00002 -0.00022 -0.00025 2.84731 R10 2.52440 0.00002 -0.00001 0.00003 0.00003 2.52443 R11 2.82311 0.00000 0.00009 0.00001 0.00010 2.82321 R12 2.08754 -0.00001 -0.00001 -0.00003 -0.00004 2.08750 R13 3.55369 0.00006 -0.00002 0.00015 0.00013 3.55382 R14 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R15 2.04386 0.00000 -0.00001 0.00000 -0.00001 2.04386 R16 2.04362 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R17 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R18 2.04055 0.00000 -0.00001 -0.00001 -0.00002 2.04053 R19 2.75191 0.00009 0.00000 0.00008 0.00008 2.75199 R20 3.20735 -0.00005 -0.00006 -0.00017 -0.00023 3.20712 A1 2.00919 0.00001 -0.00001 -0.00002 -0.00002 2.00917 A2 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07898 A3 2.19460 0.00000 -0.00001 0.00004 0.00003 2.19464 A4 1.89278 -0.00002 -0.00037 -0.00044 -0.00082 1.89197 A5 2.00621 0.00000 0.00006 0.00009 0.00015 2.00637 A6 1.90201 0.00003 0.00023 0.00014 0.00037 1.90238 A7 1.99754 0.00002 0.00006 0.00027 0.00033 1.99788 A8 1.85221 -0.00003 0.00009 0.00008 0.00017 1.85238 A9 1.80306 -0.00001 -0.00003 -0.00011 -0.00013 1.80293 A10 1.95397 -0.00001 -0.00010 -0.00006 -0.00016 1.95380 A11 2.13617 0.00004 0.00004 0.00015 0.00020 2.13637 A12 2.19303 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A13 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A14 2.17923 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A15 2.13818 0.00001 0.00001 0.00008 0.00009 2.13828 A16 1.93942 0.00002 0.00011 0.00036 0.00046 1.93988 A17 1.98303 -0.00002 -0.00008 -0.00004 -0.00013 1.98291 A18 1.80020 -0.00004 0.00022 -0.00064 -0.00042 1.79978 A19 1.97889 0.00000 0.00006 -0.00011 -0.00005 1.97884 A20 1.82079 0.00001 -0.00036 0.00009 -0.00027 1.82052 A21 1.92580 0.00002 0.00004 0.00033 0.00037 1.92617 A22 2.02672 -0.00001 -0.00001 0.00010 0.00009 2.02682 A23 2.18576 0.00001 -0.00001 -0.00001 -0.00002 2.18575 A24 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A25 2.15702 0.00000 0.00000 -0.00003 -0.00004 2.15699 A26 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A27 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A28 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A29 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A30 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A31 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A32 1.68800 -0.00003 -0.00010 -0.00020 -0.00030 1.68770 A33 1.94586 0.00004 -0.00009 0.00061 0.00052 1.94638 A34 2.04266 0.00004 0.00010 0.00033 0.00042 2.04308 D1 0.91240 0.00000 0.00025 0.00007 0.00032 0.91272 D2 -3.11014 0.00001 0.00006 0.00013 0.00019 -3.10995 D3 -1.09659 0.00003 0.00022 0.00014 0.00036 -1.09623 D4 -2.25825 -0.00001 0.00016 0.00058 0.00075 -2.25750 D5 0.00241 0.00001 -0.00003 0.00064 0.00061 0.00302 D6 2.01595 0.00002 0.00013 0.00065 0.00079 2.01674 D7 0.00164 -0.00001 0.00015 0.00030 0.00046 0.00209 D8 3.10234 -0.00001 0.00020 0.00035 0.00056 3.10290 D9 -3.10869 -0.00001 0.00025 -0.00025 0.00000 -3.10869 D10 -0.00799 0.00000 0.00029 -0.00019 0.00010 -0.00788 D11 -0.94273 -0.00001 -0.00115 -0.00161 -0.00276 -0.94549 D12 2.19247 0.00000 -0.00189 -0.00149 -0.00338 2.18909 D13 3.07500 -0.00001 -0.00096 -0.00157 -0.00253 3.07247 D14 -0.07299 -0.00001 -0.00170 -0.00145 -0.00315 -0.07614 D15 1.09851 0.00000 -0.00102 -0.00163 -0.00265 1.09587 D16 -2.04948 0.00001 -0.00176 -0.00151 -0.00327 -2.05275 D17 0.92621 -0.00003 -0.00126 -0.00050 -0.00177 0.92444 D18 -1.10884 0.00000 -0.00099 -0.00010 -0.00108 -1.10992 D19 3.06705 -0.00001 -0.00109 -0.00039 -0.00148 3.06558 D20 0.10250 0.00002 0.00145 0.00233 0.00377 0.10628 D21 -3.02927 0.00003 0.00193 0.00292 0.00485 -3.02443 D22 -3.03244 0.00002 0.00222 0.00220 0.00442 -3.02802 D23 0.11897 0.00002 0.00270 0.00279 0.00549 0.12446 D24 -3.13348 0.00000 0.00044 0.00027 0.00071 -3.13277 D25 0.00875 0.00001 0.00054 0.00045 0.00099 0.00975 D26 0.00081 0.00001 -0.00041 0.00041 0.00000 0.00081 D27 -3.14014 0.00002 -0.00031 0.00059 0.00028 -3.13986 D28 0.79411 -0.00002 -0.00098 -0.00182 -0.00279 0.79132 D29 3.05066 -0.00002 -0.00086 -0.00170 -0.00256 3.04810 D30 -1.14769 -0.00002 -0.00072 -0.00173 -0.00245 -1.15014 D31 -2.35704 -0.00002 -0.00144 -0.00240 -0.00383 -2.36087 D32 -0.10049 -0.00002 -0.00133 -0.00228 -0.00361 -0.10409 D33 1.98435 -0.00002 -0.00119 -0.00231 -0.00350 1.98085 D34 -0.00040 -0.00002 -0.00005 -0.00122 -0.00126 -0.00167 D35 -3.13565 0.00003 -0.00038 0.00099 0.00061 -3.13504 D36 -3.13125 -0.00002 0.00047 -0.00057 -0.00009 -3.13134 D37 0.01669 0.00004 0.00014 0.00164 0.00179 0.01848 D38 -0.88608 0.00001 0.00008 0.00028 0.00036 -0.88572 D39 2.29355 0.00000 0.00004 0.00023 0.00027 2.29381 D40 3.13836 0.00001 0.00005 0.00013 0.00017 3.13853 D41 0.03480 0.00001 0.00001 0.00007 0.00008 0.03488 D42 1.04253 -0.00002 0.00020 -0.00027 -0.00007 1.04246 D43 -2.06103 -0.00002 0.00016 -0.00032 -0.00016 -2.06119 D44 3.02510 0.00006 -0.00108 0.00073 -0.00036 3.02474 D45 1.02068 0.00002 -0.00093 0.00010 -0.00083 1.01985 D46 0.99701 0.00004 -0.00115 0.00056 -0.00059 0.99641 D47 -1.00741 0.00001 -0.00100 -0.00007 -0.00107 -1.00848 D48 -1.13414 0.00003 -0.00104 0.00047 -0.00057 -1.13471 D49 -3.13856 -0.00001 -0.00088 -0.00016 -0.00104 -3.13960 D50 0.06716 0.00001 0.00148 0.00047 0.00195 0.06910 D51 -1.86781 -0.00001 0.00163 0.00018 0.00181 -1.86600 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.011678 0.001800 NO RMS Displacement 0.002750 0.001200 NO Predicted change in Energy=-5.949661D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074337 -1.512396 1.185743 2 6 0 0.494073 -1.424164 -0.208016 3 6 0 1.590429 -0.356995 -0.215841 4 6 0 1.101399 0.945050 0.305384 5 6 0 -0.301628 0.862044 0.848403 6 6 0 -0.474332 -0.343767 1.713369 7 1 0 -0.153591 -2.479027 1.660703 8 1 0 0.794071 -2.393649 -0.652800 9 6 0 2.828727 -0.608181 -0.640246 10 6 0 1.801115 2.082959 0.294841 11 1 0 -0.647616 1.796597 1.325029 12 1 0 -0.936625 -0.222536 2.686095 13 16 0 -1.329896 0.487986 -0.681111 14 8 0 -2.686874 0.231466 -0.218953 15 8 0 -0.535138 -0.949745 -1.107199 16 1 0 2.804426 2.161376 -0.099153 17 1 0 1.428861 3.018652 0.684556 18 1 0 3.620062 0.129060 -0.646750 19 1 0 3.145866 -1.571753 -1.014992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507792 0.000000 3 C 2.463906 1.530003 0.000000 4 C 2.862940 2.499120 1.485311 0.000000 5 C 2.409029 2.641195 2.489689 1.506733 0.000000 6 C 1.343160 2.407652 2.825821 2.475157 1.493979 7 H 1.079928 2.241498 3.326566 3.890526 3.441584 8 H 2.216073 1.108030 2.230040 3.487044 3.748827 9 C 3.546776 2.510630 1.332890 2.508068 3.765204 10 C 4.151819 3.776393 2.501712 1.335871 2.493710 11 H 3.361173 3.745262 3.467144 2.196330 1.104658 12 H 2.158318 3.444805 3.850365 3.344336 2.226352 13 S 3.010498 2.684586 3.075511 2.663320 1.880603 14 O 3.440868 3.586036 4.317594 3.890391 2.688173 15 O 2.405513 1.446678 2.379897 2.874699 2.676096 16 H 4.840954 4.266812 2.798142 2.131526 3.497671 17 H 4.800124 4.627000 3.497401 2.133267 2.769909 18 H 4.438579 3.518068 2.131042 2.813550 4.260563 19 H 3.900829 2.775789 2.129240 3.501076 4.613114 6 7 8 9 10 6 C 0.000000 7 H 2.159858 0.000000 8 H 3.377813 2.501529 0.000000 9 C 4.064434 4.205788 2.707005 0.000000 10 C 3.616473 5.147638 4.685315 3.028632 0.000000 11 H 2.182199 4.317140 4.852672 4.661570 2.671998 12 H 1.083793 2.599293 4.342494 5.038963 4.304488 13 S 2.675320 3.958656 3.579924 4.300860 3.646868 14 O 2.993343 4.159014 4.381373 5.595029 4.882013 15 O 2.885570 3.185209 2.014481 3.413254 4.076897 16 H 4.506799 5.777569 5.009621 2.822024 1.080747 17 H 3.998308 5.803576 5.611103 4.107145 1.079801 18 H 4.749504 5.134872 3.788181 1.081562 2.830704 19 H 4.696567 4.343836 2.517466 1.081426 4.108642 11 12 13 14 15 11 H 0.000000 12 H 2.452126 0.000000 13 S 2.490495 3.463752 0.000000 14 O 2.998681 3.421811 1.456291 0.000000 15 O 3.670257 3.883182 1.697134 2.610404 0.000000 16 H 3.752061 5.237949 4.497947 5.821794 4.674177 17 H 2.493067 4.484081 3.984979 5.052129 4.776595 18 H 4.988153 5.656401 4.963073 6.322257 4.317583 19 H 5.586769 5.673197 4.938264 6.156796 3.734325 16 17 18 19 16 H 0.000000 17 H 1.800361 0.000000 18 H 2.257307 3.863092 0.000000 19 H 3.858963 5.187330 1.803671 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 -0.173039 -1.356164 1.340311 2 6 0 0.400278 -1.457599 -0.050536 3 6 0 1.525811 -0.429996 -0.185125 4 6 0 1.072064 0.939640 0.167524 5 6 0 -0.333766 0.963145 0.709125 6 6 0 -0.541497 -0.120490 1.716378 7 1 0 -0.279974 -2.253651 1.931349 8 1 0 0.674139 -2.482716 -0.369703 9 6 0 2.757483 -0.765717 -0.568362 10 6 0 1.803076 2.047885 0.019318 11 1 0 -0.654629 1.958832 1.063984 12 1 0 -1.002121 0.133412 2.663989 13 16 0 -1.369066 0.429832 -0.767493 14 8 0 -2.733520 0.269919 -0.284301 15 8 0 -0.613654 -1.070881 -1.007234 16 1 0 2.808932 2.049273 -0.375988 17 1 0 1.456157 3.034602 0.287658 18 1 0 3.568964 -0.056871 -0.662248 19 1 0 3.048507 -1.776721 -0.818679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654329 0.9798849 0.8638742 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2296547915 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo extension product opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001224 -0.000029 -0.000338 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) = -0.340876672025E-01 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 0.9990 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 0.000016838 -0.000001190 0.000029396 2 6 -0.000035939 -0.000029838 -0.000053375 3 6 0.000005146 -0.000001915 -0.000024792 4 6 -0.000023638 0.000002186 0.000012550 5 6 0.000007763 -0.000019545 0.000077987 6 6 -0.000019705 0.000026545 -0.000003064 7 1 0.000003906 -0.000003073 0.000004573 8 1 -0.000003949 0.000008698 -0.000004448 9 6 0.000017428 -0.000001638 -0.000005904 10 6 0.000003765 0.000009352 0.000002072 11 1 0.000004579 -0.000012877 0.000024728 12 1 -0.000005712 0.000005131 -0.000001395 13 16 0.000032628 -0.000074636 -0.000087638 14 8 -0.000033347 0.000039436 0.000000424 15 8 0.000026395 0.000046180 0.000053549 16 1 -0.000003512 0.000003713 -0.000018994 17 1 -0.000001953 0.000000529 -0.000010702 18 1 0.000008424 0.000001516 0.000009103 19 1 0.000000882 0.000001425 -0.000004072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087638 RMS 0.000026489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056923 RMS 0.000016255 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= -7.80D-07 DEPred=-5.95D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.52D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00233 0.01177 0.01324 0.01473 0.01772 Eigenvalues --- 0.01990 0.02112 0.02929 0.02961 0.02999 Eigenvalues --- 0.03466 0.04937 0.05121 0.05350 0.07044 Eigenvalues --- 0.08082 0.08179 0.10612 0.11778 0.12533 Eigenvalues --- 0.14165 0.15970 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16007 0.17969 0.21016 0.21553 Eigenvalues --- 0.24945 0.25040 0.28059 0.29033 0.30753 Eigenvalues --- 0.31248 0.32018 0.32808 0.33168 0.34245 Eigenvalues --- 0.35546 0.35804 0.35823 0.35903 0.36007 Eigenvalues --- 0.36014 0.37147 0.51980 0.58137 0.59447 Eigenvalues --- 0.93448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.15891885D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45614 -0.32896 -0.31847 0.19129 Iteration 1 RMS(Cart)= 0.00201765 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84931 0.00004 0.00001 0.00005 0.00006 2.84938 R2 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R3 2.04077 0.00000 -0.00001 0.00002 0.00001 2.04078 R4 2.89129 0.00001 0.00015 -0.00003 0.00012 2.89141 R5 2.09387 -0.00001 -0.00003 -0.00003 -0.00006 2.09382 R6 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R7 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R8 2.51880 0.00002 0.00001 -0.00001 -0.00001 2.51879 R9 2.84731 0.00000 -0.00019 0.00016 -0.00003 2.84728 R10 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R11 2.82321 -0.00002 0.00011 -0.00017 -0.00006 2.82315 R12 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R13 3.55382 0.00006 0.00013 0.00016 0.00029 3.55412 R14 2.04807 0.00000 -0.00001 0.00001 0.00000 2.04807 R15 2.04386 0.00001 0.00001 0.00001 0.00002 2.04387 R16 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R17 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R18 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R19 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 R20 3.20712 -0.00004 -0.00012 -0.00012 -0.00024 3.20688 A1 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A2 2.07898 0.00000 0.00000 0.00001 0.00001 2.07899 A3 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A4 1.89197 0.00001 -0.00041 -0.00003 -0.00044 1.89152 A5 2.00637 0.00000 0.00008 0.00007 0.00014 2.00651 A6 1.90238 0.00001 0.00028 -0.00011 0.00017 1.90255 A7 1.99788 0.00000 0.00021 -0.00006 0.00015 1.99803 A8 1.85238 -0.00002 -0.00002 0.00009 0.00007 1.85245 A9 1.80293 0.00000 -0.00010 0.00005 -0.00006 1.80287 A10 1.95380 -0.00002 -0.00007 -0.00009 -0.00015 1.95365 A11 2.13637 0.00002 0.00011 0.00006 0.00017 2.13654 A12 2.19298 0.00000 -0.00004 0.00002 -0.00002 2.19297 A13 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A14 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A15 2.13828 0.00000 0.00000 0.00007 0.00007 2.13835 A16 1.93988 0.00002 0.00023 0.00024 0.00047 1.94036 A17 1.98291 0.00000 -0.00012 0.00018 0.00006 1.98297 A18 1.79978 -0.00004 -0.00028 -0.00054 -0.00082 1.79896 A19 1.97884 -0.00001 -0.00001 -0.00022 -0.00022 1.97862 A20 1.82052 0.00002 -0.00004 0.00018 0.00013 1.82065 A21 1.92617 0.00001 0.00021 0.00012 0.00033 1.92650 A22 2.02682 -0.00001 0.00005 0.00003 0.00009 2.02690 A23 2.18575 0.00001 -0.00001 0.00004 0.00002 2.18577 A24 2.06993 0.00000 -0.00002 -0.00008 -0.00010 2.06982 A25 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A26 2.15400 0.00000 0.00001 0.00000 0.00002 2.15402 A27 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A28 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A29 2.15881 0.00000 0.00003 0.00002 0.00005 2.15886 A30 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A31 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A32 1.68770 -0.00002 -0.00014 -0.00009 -0.00022 1.68748 A33 1.94638 0.00003 0.00039 0.00032 0.00071 1.94708 A34 2.04308 0.00003 0.00023 0.00017 0.00041 2.04349 D1 0.91272 0.00000 0.00053 -0.00007 0.00046 0.91318 D2 -3.10995 0.00001 0.00053 -0.00013 0.00039 -3.10956 D3 -1.09623 0.00002 0.00063 -0.00010 0.00053 -1.09570 D4 -2.25750 0.00000 0.00024 0.00023 0.00046 -2.25704 D5 0.00302 0.00000 0.00023 0.00017 0.00040 0.00341 D6 2.01674 0.00001 0.00034 0.00020 0.00053 2.01727 D7 0.00209 -0.00001 -0.00047 0.00025 -0.00022 0.00187 D8 3.10290 -0.00001 0.00009 -0.00013 -0.00004 3.10285 D9 -3.10869 0.00000 -0.00015 -0.00007 -0.00022 -3.10891 D10 -0.00788 0.00000 0.00041 -0.00045 -0.00004 -0.00793 D11 -0.94549 0.00001 -0.00096 -0.00060 -0.00157 -0.94705 D12 2.18909 0.00001 -0.00132 -0.00076 -0.00208 2.18700 D13 3.07247 0.00000 -0.00088 -0.00062 -0.00150 3.07097 D14 -0.07614 0.00000 -0.00124 -0.00078 -0.00201 -0.07816 D15 1.09587 0.00001 -0.00085 -0.00070 -0.00155 1.09432 D16 -2.05275 0.00001 -0.00120 -0.00086 -0.00206 -2.05481 D17 0.92444 -0.00001 -0.00049 0.00013 -0.00036 0.92408 D18 -1.10992 -0.00001 -0.00014 0.00018 0.00004 -1.10988 D19 3.06558 0.00000 -0.00032 0.00019 -0.00013 3.06544 D20 0.10628 0.00001 0.00118 0.00104 0.00221 0.10849 D21 -3.02443 0.00002 0.00245 0.00126 0.00371 -3.02072 D22 -3.02802 0.00001 0.00154 0.00121 0.00275 -3.02528 D23 0.12446 0.00002 0.00281 0.00143 0.00425 0.12871 D24 -3.13277 0.00001 0.00029 0.00059 0.00088 -3.13189 D25 0.00975 0.00000 0.00064 -0.00002 0.00061 0.01036 D26 0.00081 0.00001 -0.00011 0.00041 0.00029 0.00110 D27 -3.13986 0.00000 0.00023 -0.00021 0.00002 -3.13984 D28 0.79132 0.00000 -0.00096 -0.00085 -0.00181 0.78951 D29 3.04810 0.00000 -0.00087 -0.00078 -0.00165 3.04645 D30 -1.15014 -0.00001 -0.00086 -0.00088 -0.00174 -1.15189 D31 -2.36087 -0.00001 -0.00220 -0.00108 -0.00327 -2.36414 D32 -0.10409 -0.00001 -0.00211 -0.00100 -0.00311 -0.10720 D33 1.98085 -0.00002 -0.00210 -0.00111 -0.00320 1.97765 D34 -0.00167 0.00001 -0.00088 0.00057 -0.00031 -0.00197 D35 -3.13504 -0.00001 -0.00020 -0.00061 -0.00081 -3.13585 D36 -3.13134 0.00002 0.00052 0.00082 0.00133 -3.13001 D37 0.01848 0.00000 0.00119 -0.00036 0.00083 0.01930 D38 -0.88572 0.00002 0.00053 0.00018 0.00071 -0.88502 D39 2.29381 0.00001 0.00001 0.00053 0.00054 2.29435 D40 3.13853 0.00001 0.00050 -0.00011 0.00040 3.13893 D41 0.03488 0.00001 -0.00002 0.00024 0.00023 0.03511 D42 1.04246 -0.00002 0.00028 -0.00025 0.00003 1.04249 D43 -2.06119 -0.00002 -0.00024 0.00010 -0.00014 -2.06133 D44 3.02474 0.00004 0.00038 0.00062 0.00100 3.02574 D45 1.01985 0.00002 -0.00003 0.00033 0.00030 1.02015 D46 0.99641 0.00003 0.00026 0.00049 0.00075 0.99716 D47 -1.00848 0.00001 -0.00015 0.00020 0.00006 -1.00842 D48 -1.13471 0.00002 0.00018 0.00058 0.00076 -1.13395 D49 -3.13960 0.00000 -0.00023 0.00029 0.00006 -3.13954 D50 0.06910 -0.00001 0.00037 -0.00023 0.00014 0.06924 D51 -1.86600 -0.00001 0.00016 -0.00020 -0.00004 -1.86604 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008599 0.001800 NO RMS Displacement 0.002018 0.001200 NO Predicted change in Energy=-2.896528D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074287 -1.513183 1.184980 2 6 0 0.493752 -1.423901 -0.208898 3 6 0 1.590620 -0.357158 -0.215364 4 6 0 1.101364 0.944968 0.305572 5 6 0 -0.301166 0.861635 0.849778 6 6 0 -0.473995 -0.344918 1.713628 7 1 0 -0.153520 -2.480185 1.659201 8 1 0 0.793190 -2.393005 -0.654810 9 6 0 2.829480 -0.608755 -0.637872 10 6 0 1.800047 2.083506 0.292297 11 1 0 -0.646637 1.795732 1.327648 12 1 0 -0.936038 -0.224368 2.686554 13 16 0 -1.329709 0.489387 -0.680183 14 8 0 -2.687006 0.233726 -0.218406 15 8 0 -0.535229 -0.948007 -1.107423 16 1 0 2.802550 2.162287 -0.103703 17 1 0 1.427567 3.019465 0.681128 18 1 0 3.621226 0.128069 -0.642577 19 1 0 3.146785 -1.572317 -1.012489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507825 0.000000 3 C 2.463590 1.530066 0.000000 4 C 2.863219 2.499082 1.485354 0.000000 5 C 2.409065 2.641280 2.489746 1.506716 0.000000 6 C 1.343160 2.407664 2.825561 2.475517 1.493947 7 H 1.079933 2.241538 3.326148 3.890851 3.441617 8 H 2.216175 1.108000 2.230175 3.487029 3.748877 9 C 3.545792 2.510798 1.332887 2.508093 3.765115 10 C 4.152852 3.776175 2.501683 1.335889 2.493761 11 H 3.361080 3.745330 3.467151 2.196348 1.104648 12 H 2.158329 3.444825 3.850034 3.344762 2.226255 13 S 3.010848 2.684733 3.075877 2.662590 1.880758 14 O 3.442018 3.586787 4.318244 3.890008 2.688405 15 O 2.405619 1.446591 2.379938 2.873734 2.675860 16 H 4.842105 4.266422 2.798007 2.131526 3.497695 17 H 4.801493 4.626841 3.497408 2.133304 2.770052 18 H 4.437397 3.518207 2.131037 2.813542 4.260329 19 H 3.899701 2.776034 2.129241 3.501108 4.613081 6 7 8 9 10 6 C 0.000000 7 H 2.159868 0.000000 8 H 3.377857 2.501701 0.000000 9 C 4.063509 4.204412 2.707454 0.000000 10 C 3.617829 5.148992 4.685074 3.028732 0.000000 11 H 2.182010 4.317008 4.852706 4.661354 2.672270 12 H 1.083790 2.599327 4.342572 5.037727 4.306380 13 S 2.675565 3.959103 3.579878 4.301925 3.644490 14 O 2.994162 4.160442 4.382000 5.596190 4.880179 15 O 2.885445 3.185511 2.014342 3.414211 4.074653 16 H 4.508272 5.779163 5.009184 2.822187 1.080757 17 H 4.000133 5.805395 5.610882 4.107202 1.079792 18 H 4.748289 5.133213 3.788634 1.081571 2.830974 19 H 4.695558 4.342138 2.518108 1.081420 4.108674 11 12 13 14 15 11 H 0.000000 12 H 2.451771 0.000000 13 S 2.490886 3.464007 0.000000 14 O 2.998875 3.422651 1.456315 0.000000 15 O 3.670162 3.883113 1.697007 2.610936 0.000000 16 H 3.752335 5.240105 4.495163 5.819599 4.671419 17 H 2.493558 4.486738 3.982090 5.049674 4.774130 18 H 4.987739 5.654731 4.964245 6.323360 4.318581 19 H 5.586595 5.671801 4.939640 6.158366 3.735773 16 17 18 19 16 H 0.000000 17 H 1.800359 0.000000 18 H 2.258021 3.863225 0.000000 19 H 3.858971 5.187341 1.803675 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 -0.171784 -1.360339 1.336762 2 6 0 0.401327 -1.457391 -0.054519 3 6 0 1.526369 -0.428704 -0.185607 4 6 0 1.071070 0.939833 0.169480 5 6 0 -0.334312 0.960703 0.712307 6 6 0 -0.541167 -0.126021 1.716358 7 1 0 -0.277857 -2.259573 1.925306 8 1 0 0.675637 -2.481346 -0.376905 9 6 0 2.758922 -0.762659 -0.567545 10 6 0 1.800007 2.049393 0.020727 11 1 0 -0.655642 1.955051 1.070448 12 1 0 -1.001831 0.124874 2.664747 13 16 0 -1.369282 0.431106 -0.766076 14 8 0 -2.733890 0.269722 -0.283732 15 8 0 -0.612684 -1.068193 -1.009994 16 1 0 2.805077 2.052682 -0.376586 17 1 0 1.451912 3.035397 0.290128 18 1 0 3.570118 -0.053047 -0.658145 19 1 0 3.051094 -1.772855 -0.819755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654125 0.9799928 0.8638253 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2281218451 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo extension product opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001117 -0.000001 -0.000371 Ang= -0.13 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) = -0.340880384252E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-08 -V/T= 0.9990 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 -0.000007133 -0.000015683 0.000002985 2 6 0.000018210 0.000017358 0.000000274 3 6 -0.000002253 -0.000010256 0.000000045 4 6 -0.000006779 0.000014616 -0.000030956 5 6 0.000003152 -0.000022401 0.000067568 6 6 0.000005472 0.000032439 -0.000013985 7 1 0.000001943 0.000000613 0.000000789 8 1 0.000007680 0.000001163 -0.000000937 9 6 0.000007013 -0.000005264 0.000007314 10 6 -0.000009208 -0.000007694 -0.000007799 11 1 -0.000000789 -0.000004703 0.000003889 12 1 -0.000008514 -0.000001914 0.000002424 13 16 -0.000010169 -0.000034104 -0.000034164 14 8 0.000027912 0.000019403 -0.000007931 15 8 -0.000028776 0.000016881 0.000012513 16 1 0.000000439 -0.000000791 0.000001282 17 1 0.000000661 -0.000002547 0.000004283 18 1 0.000001356 0.000002151 -0.000002715 19 1 -0.000000218 0.000000734 -0.000004879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067568 RMS 0.000015745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031936 RMS 0.000007804 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= -3.71D-07 DEPred=-2.90D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01062 0.01189 0.01331 0.01756 Eigenvalues --- 0.01975 0.02136 0.02920 0.02959 0.03009 Eigenvalues --- 0.03578 0.04943 0.05122 0.05357 0.06863 Eigenvalues --- 0.08008 0.08243 0.10673 0.11615 0.12302 Eigenvalues --- 0.14082 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16007 0.17899 0.20813 0.21302 Eigenvalues --- 0.24962 0.25044 0.28102 0.28825 0.30714 Eigenvalues --- 0.31337 0.32050 0.32816 0.33168 0.34138 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37520 0.51966 0.58226 0.59388 Eigenvalues --- 0.94190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.85604217D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28738 -0.25616 -0.13382 0.11829 -0.01570 Iteration 1 RMS(Cart)= 0.00037132 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R2 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R3 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R4 2.89141 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R5 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R6 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73368 R7 2.80691 0.00000 0.00000 0.00001 0.00001 2.80693 R8 2.51879 0.00001 -0.00001 0.00003 0.00001 2.51881 R9 2.84728 0.00001 0.00000 0.00000 0.00000 2.84729 R10 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R11 2.82315 -0.00003 -0.00006 -0.00003 -0.00010 2.82305 R12 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R13 3.55412 0.00002 0.00009 0.00008 0.00017 3.55429 R14 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R15 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R16 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 R17 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R18 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R19 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 R20 3.20688 -0.00003 -0.00005 -0.00005 -0.00010 3.20678 A1 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A2 2.07899 0.00000 0.00000 0.00002 0.00002 2.07900 A3 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A4 1.89152 0.00001 0.00003 0.00001 0.00004 1.89156 A5 2.00651 0.00000 0.00002 0.00000 0.00001 2.00652 A6 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A7 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A8 1.85245 0.00000 -0.00001 0.00009 0.00007 1.85252 A9 1.80287 0.00000 0.00000 0.00004 0.00003 1.80290 A10 1.95365 -0.00001 0.00000 -0.00003 -0.00003 1.95362 A11 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A12 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A13 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A14 2.17898 0.00000 -0.00003 0.00001 -0.00001 2.17897 A15 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A16 1.94036 0.00001 0.00010 0.00011 0.00021 1.94056 A17 1.98297 0.00000 0.00006 0.00000 0.00006 1.98303 A18 1.79896 -0.00002 -0.00035 -0.00014 -0.00048 1.79848 A19 1.97862 0.00000 -0.00010 0.00002 -0.00007 1.97855 A20 1.82065 0.00001 0.00019 -0.00001 0.00019 1.82084 A21 1.92650 0.00000 0.00009 -0.00001 0.00007 1.92657 A22 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A23 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A24 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A25 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A26 2.15402 0.00000 0.00000 0.00001 0.00001 2.15402 A27 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 A28 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A29 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A30 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A31 1.86136 -0.00001 0.00005 -0.00009 -0.00004 1.86133 A32 1.68748 0.00000 -0.00003 0.00001 -0.00002 1.68746 A33 1.94708 0.00001 0.00025 0.00001 0.00026 1.94734 A34 2.04349 0.00001 0.00008 -0.00001 0.00007 2.04356 D1 0.91318 0.00000 0.00000 0.00011 0.00011 0.91329 D2 -3.10956 0.00000 0.00006 0.00001 0.00007 -3.10949 D3 -1.09570 0.00000 0.00003 0.00003 0.00005 -1.09565 D4 -2.25704 0.00000 0.00009 -0.00007 0.00002 -2.25702 D5 0.00341 0.00000 0.00015 -0.00017 -0.00002 0.00339 D6 2.01727 0.00000 0.00012 -0.00015 -0.00004 2.01723 D7 0.00187 0.00000 -0.00008 -0.00015 -0.00022 0.00165 D8 3.10285 0.00000 -0.00008 -0.00018 -0.00026 3.10259 D9 -3.10891 0.00000 -0.00017 0.00005 -0.00013 -3.10904 D10 -0.00793 0.00000 -0.00018 0.00001 -0.00016 -0.00809 D11 -0.94705 0.00000 -0.00001 -0.00013 -0.00015 -0.94720 D12 2.18700 0.00000 0.00018 -0.00030 -0.00012 2.18689 D13 3.07097 0.00000 -0.00007 -0.00007 -0.00015 3.07083 D14 -0.07816 0.00000 0.00012 -0.00024 -0.00012 -0.07828 D15 1.09432 0.00000 -0.00007 -0.00013 -0.00020 1.09412 D16 -2.05481 0.00000 0.00012 -0.00029 -0.00017 -2.05498 D17 0.92408 0.00001 0.00042 0.00020 0.00062 0.92470 D18 -1.10988 0.00000 0.00042 0.00016 0.00058 -1.10931 D19 3.06544 0.00001 0.00041 0.00019 0.00060 3.06605 D20 0.10849 0.00001 0.00010 0.00019 0.00029 0.10878 D21 -3.02072 0.00000 0.00029 0.00009 0.00037 -3.02034 D22 -3.02528 0.00001 -0.00009 0.00036 0.00027 -3.02501 D23 0.12871 0.00000 0.00009 0.00026 0.00034 0.12905 D24 -3.13189 0.00000 0.00007 -0.00010 -0.00003 -3.13192 D25 0.01036 0.00000 -0.00006 0.00025 0.00019 0.01055 D26 0.00110 0.00000 0.00029 -0.00029 0.00000 0.00110 D27 -3.13984 0.00000 0.00015 0.00007 0.00022 -3.13962 D28 0.78951 -0.00001 -0.00017 -0.00022 -0.00038 0.78912 D29 3.04645 0.00000 -0.00017 -0.00008 -0.00025 3.04620 D30 -1.15189 -0.00001 -0.00025 -0.00018 -0.00043 -1.15232 D31 -2.36414 0.00000 -0.00034 -0.00011 -0.00046 -2.36460 D32 -0.10720 0.00000 -0.00034 0.00002 -0.00032 -0.10753 D33 1.97765 -0.00001 -0.00043 -0.00008 -0.00051 1.97714 D34 -0.00197 0.00000 -0.00008 0.00003 -0.00006 -0.00203 D35 -3.13585 0.00001 0.00000 0.00015 0.00015 -3.13570 D36 -3.13001 0.00000 0.00011 -0.00009 0.00003 -3.12998 D37 0.01930 0.00000 0.00020 0.00003 0.00023 0.01954 D38 -0.88502 0.00001 0.00015 0.00021 0.00036 -0.88466 D39 2.29435 0.00001 0.00015 0.00024 0.00039 2.29474 D40 3.13893 0.00000 0.00007 0.00008 0.00015 3.13908 D41 0.03511 0.00000 0.00007 0.00012 0.00019 0.03529 D42 1.04249 0.00000 -0.00011 0.00009 -0.00002 1.04247 D43 -2.06133 0.00000 -0.00011 0.00013 0.00002 -2.06131 D44 3.02574 0.00001 0.00075 0.00015 0.00090 3.02664 D45 1.02015 0.00001 0.00048 0.00016 0.00064 1.02079 D46 0.99716 0.00001 0.00071 0.00009 0.00079 0.99796 D47 -1.00842 0.00000 0.00043 0.00010 0.00053 -1.00790 D48 -1.13395 0.00001 0.00066 0.00007 0.00073 -1.13322 D49 -3.13954 0.00000 0.00039 0.00008 0.00047 -3.13908 D50 0.06924 -0.00001 -0.00057 -0.00021 -0.00077 0.06847 D51 -1.86604 0.00000 -0.00068 -0.00011 -0.00080 -1.86684 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002369 0.001800 NO RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-4.694925D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074187 -1.513382 1.185095 2 6 0 0.493805 -1.423970 -0.208797 3 6 0 1.590653 -0.357217 -0.215269 4 6 0 1.101312 0.944914 0.305596 5 6 0 -0.301093 0.861463 0.850110 6 6 0 -0.474011 -0.345157 1.713760 7 1 0 -0.153373 -2.480415 1.659261 8 1 0 0.793290 -2.393018 -0.654796 9 6 0 2.829543 -0.608774 -0.637738 10 6 0 1.799800 2.083552 0.291936 11 1 0 -0.646562 1.795466 1.328154 12 1 0 -0.936258 -0.224721 2.686614 13 16 0 -1.329301 0.489632 -0.680289 14 8 0 -2.686927 0.234980 -0.218989 15 8 0 -0.535331 -0.948089 -1.107164 16 1 0 2.802199 2.162419 -0.104313 17 1 0 1.427318 3.019479 0.680837 18 1 0 3.621254 0.128097 -0.642461 19 1 0 3.146862 -1.572281 -1.012485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 2.463621 1.530058 0.000000 4 C 2.863309 2.499055 1.485362 0.000000 5 C 2.409064 2.641278 2.489762 1.506719 0.000000 6 C 1.343166 2.407640 2.825621 2.475652 1.493896 7 H 1.079933 2.241552 3.326178 3.890954 3.441612 8 H 2.216185 1.107998 2.230125 3.486979 3.748875 9 C 3.545798 2.510818 1.332895 2.508108 3.765125 10 C 4.153010 3.776118 2.501670 1.335877 2.493754 11 H 3.361034 3.745320 3.467179 2.196390 1.104643 12 H 2.158327 3.444805 3.850164 3.344994 2.226203 13 S 3.011152 2.684752 3.075635 2.662166 1.880848 14 O 3.443056 3.587378 4.318380 3.889724 2.688430 15 O 2.405549 1.446599 2.380003 2.873665 2.675867 16 H 4.842280 4.266354 2.797985 2.131515 3.497689 17 H 4.801627 4.626784 3.497393 2.133285 2.770034 18 H 4.437420 3.518226 2.131047 2.813558 4.260328 19 H 3.899741 2.776080 2.129253 3.501126 4.613108 6 7 8 9 10 6 C 0.000000 7 H 2.159885 0.000000 8 H 3.377846 2.501733 0.000000 9 C 4.063558 4.204406 2.707423 0.000000 10 C 3.618069 5.149199 4.684980 3.028743 0.000000 11 H 2.181910 4.316946 4.852696 4.661374 2.672345 12 H 1.083800 2.599331 4.342565 5.037864 4.306810 13 S 2.675792 3.959480 3.579904 4.301661 3.643771 14 O 2.994841 4.161741 4.382718 5.596312 4.879445 15 O 2.885290 3.185439 2.014371 3.414362 4.074452 16 H 4.508534 5.779403 5.009066 2.822197 1.080758 17 H 4.000345 5.805577 5.610796 4.107200 1.079790 18 H 4.748362 5.133232 3.788608 1.081577 2.831006 19 H 4.695632 4.342175 2.518104 1.081421 4.108674 11 12 13 14 15 11 H 0.000000 12 H 2.451630 0.000000 13 S 2.491019 3.464220 0.000000 14 O 2.998643 3.423258 1.456295 0.000000 15 O 3.670182 3.882880 1.696953 2.611105 0.000000 16 H 3.752408 5.240588 4.494358 5.818821 4.671196 17 H 2.493633 4.487144 3.981424 5.048776 4.773943 18 H 4.987754 5.654921 4.963882 6.323282 4.318718 19 H 5.586624 5.671959 4.939420 6.158646 3.735924 16 17 18 19 16 H 0.000000 17 H 1.800364 0.000000 18 H 2.258078 3.863232 0.000000 19 H 3.858957 5.187333 1.803677 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 -0.171278 -1.361352 1.336233 2 6 0 0.401731 -1.457390 -0.055163 3 6 0 1.526445 -0.428297 -0.185797 4 6 0 1.070680 0.939923 0.169950 5 6 0 -0.334553 0.960018 0.713195 6 6 0 -0.541118 -0.127373 1.716508 7 1 0 -0.277005 -2.260957 1.924269 8 1 0 0.676371 -2.481055 -0.378186 9 6 0 2.759102 -0.761648 -0.567950 10 6 0 1.799091 2.049831 0.021329 11 1 0 -0.656153 1.954015 1.072052 12 1 0 -1.002003 0.122784 2.664996 13 16 0 -1.369111 0.431231 -0.765880 14 8 0 -2.733944 0.270149 -0.284133 15 8 0 -0.612607 -1.067986 -1.010218 16 1 0 2.804035 2.053676 -0.376303 17 1 0 1.450721 3.035570 0.291331 18 1 0 3.570050 -0.051707 -0.658258 19 1 0 3.051570 -1.771590 -0.820834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800488 0.8638627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264870347 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo extension product opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000256 0.000001 -0.000106 Ang= -0.03 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) = -0.340880978945E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9990 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 -0.000010318 -0.000009787 -0.000004547 2 6 0.000018988 0.000011592 0.000011786 3 6 -0.000001638 -0.000003741 -0.000004725 4 6 0.000000523 -0.000004644 -0.000006058 5 6 0.000003569 -0.000006642 0.000028503 6 6 0.000005750 0.000017873 -0.000012813 7 1 0.000000701 0.000002428 -0.000000759 8 1 0.000001478 -0.000000652 -0.000002721 9 6 -0.000006103 0.000001863 -0.000003739 10 6 0.000006235 0.000001789 0.000005015 11 1 -0.000000443 -0.000000580 -0.000002503 12 1 -0.000003245 -0.000002494 0.000002375 13 16 -0.000019563 -0.000014870 -0.000003560 14 8 0.000022941 0.000004457 -0.000007302 15 8 -0.000017092 0.000001946 -0.000000978 16 1 -0.000000935 0.000001184 -0.000002402 17 1 -0.000001419 0.000001917 -0.000000730 18 1 -0.000000239 -0.000000732 0.000001847 19 1 0.000000811 -0.000000907 0.000003311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028503 RMS 0.000008431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024479 RMS 0.000003859 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= -5.95D-08 DEPred=-4.69D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.81D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00888 0.01198 0.01333 0.01769 Eigenvalues --- 0.02001 0.02104 0.02918 0.02965 0.03057 Eigenvalues --- 0.03795 0.04963 0.05106 0.05402 0.06868 Eigenvalues --- 0.07891 0.08241 0.10570 0.11799 0.12307 Eigenvalues --- 0.14187 0.15983 0.15997 0.15999 0.16001 Eigenvalues --- 0.16004 0.16008 0.17803 0.20511 0.21314 Eigenvalues --- 0.24975 0.25051 0.28105 0.28681 0.30402 Eigenvalues --- 0.31435 0.32163 0.32817 0.33167 0.33889 Eigenvalues --- 0.35542 0.35805 0.35824 0.35904 0.36010 Eigenvalues --- 0.36031 0.37449 0.51872 0.58402 0.59580 Eigenvalues --- 0.93844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.07624532D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11413 -0.08287 -0.07378 0.04173 0.00079 Iteration 1 RMS(Cart)= 0.00006914 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R2 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R3 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R4 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R5 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R6 2.73368 0.00001 0.00001 0.00001 0.00002 2.73369 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R9 2.84729 0.00000 0.00001 -0.00001 0.00000 2.84729 R10 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R11 2.82305 -0.00001 -0.00002 -0.00004 -0.00005 2.82300 R12 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R13 3.55429 0.00001 0.00002 0.00006 0.00008 3.55437 R14 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R15 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R18 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R19 2.75200 -0.00002 -0.00001 -0.00002 -0.00003 2.75197 R20 3.20678 -0.00001 -0.00001 -0.00003 -0.00003 3.20674 A1 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A2 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A3 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A4 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A5 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A6 1.90246 0.00000 -0.00002 -0.00005 -0.00007 1.90238 A7 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A8 1.85252 0.00000 0.00000 0.00003 0.00003 1.85255 A9 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A10 1.95362 0.00000 0.00000 0.00001 0.00001 1.95364 A11 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A12 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A13 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A14 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A15 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A16 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A17 1.98303 0.00000 0.00001 0.00000 0.00001 1.98304 A18 1.79848 0.00000 -0.00006 -0.00003 -0.00009 1.79839 A19 1.97855 0.00000 -0.00001 0.00003 0.00001 1.97856 A20 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A21 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A22 2.02695 0.00000 0.00000 0.00002 0.00002 2.02697 A23 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A24 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A25 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A26 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A27 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 A28 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A29 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A30 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A31 1.86133 0.00000 -0.00001 0.00000 -0.00001 1.86132 A32 1.68746 0.00000 0.00000 0.00002 0.00002 1.68748 A33 1.94734 0.00000 0.00003 0.00000 0.00004 1.94738 A34 2.04356 0.00000 0.00000 -0.00002 -0.00002 2.04354 D1 0.91329 0.00000 0.00001 -0.00008 -0.00007 0.91322 D2 -3.10949 0.00000 0.00001 -0.00005 -0.00004 -3.10952 D3 -1.09565 -0.00001 0.00001 -0.00011 -0.00010 -1.09575 D4 -2.25702 0.00000 -0.00002 -0.00002 -0.00004 -2.25706 D5 0.00339 0.00000 -0.00002 0.00001 -0.00001 0.00339 D6 2.01723 0.00000 -0.00002 -0.00005 -0.00007 2.01716 D7 0.00165 0.00000 -0.00005 0.00007 0.00002 0.00167 D8 3.10259 0.00000 -0.00006 0.00000 -0.00006 3.10254 D9 -3.10904 0.00000 -0.00002 0.00001 -0.00001 -3.10905 D10 -0.00809 0.00000 -0.00003 -0.00006 -0.00009 -0.00818 D11 -0.94720 0.00000 0.00006 0.00001 0.00006 -0.94714 D12 2.18689 0.00000 0.00007 -0.00008 0.00000 2.18688 D13 3.07083 0.00000 0.00005 -0.00004 0.00001 3.07084 D14 -0.07828 0.00000 0.00006 -0.00012 -0.00005 -0.07833 D15 1.09412 0.00000 0.00005 -0.00002 0.00002 1.09414 D16 -2.05498 0.00000 0.00006 -0.00010 -0.00004 -2.05502 D17 0.92470 0.00000 0.00014 0.00006 0.00020 0.92490 D18 -1.10931 0.00000 0.00012 0.00003 0.00015 -1.10916 D19 3.06605 0.00000 0.00013 0.00003 0.00016 3.06621 D20 0.10878 0.00000 -0.00006 0.00005 -0.00001 0.10877 D21 -3.02034 0.00000 -0.00006 0.00007 0.00001 -3.02033 D22 -3.02501 0.00000 -0.00008 0.00014 0.00006 -3.02495 D23 0.12905 0.00000 -0.00007 0.00015 0.00008 0.12913 D24 -3.13192 0.00000 -0.00001 0.00010 0.00009 -3.13183 D25 0.01055 0.00000 0.00000 -0.00004 -0.00004 0.01050 D26 0.00110 0.00000 0.00001 0.00001 0.00002 0.00112 D27 -3.13962 0.00000 0.00002 -0.00013 -0.00012 -3.13974 D28 0.78912 0.00000 0.00002 -0.00007 -0.00004 0.78908 D29 3.04620 0.00000 0.00003 0.00000 0.00003 3.04623 D30 -1.15232 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D31 -2.36460 0.00000 0.00001 -0.00008 -0.00006 -2.36467 D32 -0.10753 0.00000 0.00002 -0.00001 0.00001 -0.10752 D33 1.97714 0.00000 -0.00001 -0.00003 -0.00004 1.97710 D34 -0.00203 0.00000 0.00004 0.00002 0.00005 -0.00197 D35 -3.13570 0.00000 -0.00003 0.00001 -0.00002 -3.13572 D36 -3.12998 0.00000 0.00005 0.00003 0.00008 -3.12990 D37 0.01954 0.00000 -0.00002 0.00003 0.00000 0.01954 D38 -0.88466 0.00000 0.00005 -0.00001 0.00004 -0.88462 D39 2.29474 0.00000 0.00005 0.00006 0.00011 2.29485 D40 3.13908 0.00000 0.00002 -0.00006 -0.00003 3.13904 D41 0.03529 0.00000 0.00002 0.00001 0.00004 0.03533 D42 1.04247 0.00000 0.00000 -0.00005 -0.00005 1.04242 D43 -2.06131 0.00000 0.00000 0.00002 0.00003 -2.06129 D44 3.02664 0.00000 0.00015 0.00003 0.00018 3.02682 D45 1.02079 0.00000 0.00012 0.00002 0.00014 1.02093 D46 0.99796 0.00000 0.00014 0.00002 0.00017 0.99812 D47 -1.00790 0.00000 0.00011 0.00001 0.00012 -1.00777 D48 -1.13322 0.00000 0.00014 0.00001 0.00015 -1.13308 D49 -3.13908 0.00000 0.00010 0.00000 0.00010 -3.13897 D50 0.06847 0.00000 -0.00017 -0.00003 -0.00020 0.06827 D51 -1.86684 0.00000 -0.00018 -0.00004 -0.00021 -1.86705 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-5.021190D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R5 R(2,8) 1.108 -DE/DX = 0.0 ! ! R6 R(2,15) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,9) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,10) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,13) 1.8808 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R15 R(9,18) 1.0816 -DE/DX = 0.0 ! ! R16 R(9,19) 1.0814 -DE/DX = 0.0 ! ! R17 R(10,16) 1.0808 -DE/DX = 0.0 ! ! R18 R(10,17) 1.0798 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4563 -DE/DX = 0.0 ! ! R20 R(13,15) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1134 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.1182 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.7454 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3785 -DE/DX = 0.0 ! ! A5 A(1,2,8) 114.9652 -DE/DX = 0.0 ! ! A6 A(1,2,15) 109.0028 -DE/DX = 0.0 ! ! A7 A(3,2,8) 114.475 -DE/DX = 0.0 ! ! A8 A(3,2,15) 106.1415 -DE/DX = 0.0 ! ! A9 A(8,2,15) 103.2986 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9343 -DE/DX = 0.0 ! ! A11 A(2,3,9) 122.4163 -DE/DX = 0.0 ! ! A12 A(4,3,9) 125.6478 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6318 -DE/DX = 0.0 ! ! A14 A(3,4,10) 124.8457 -DE/DX = 0.0 ! ! A15 A(5,4,10) 122.5185 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1861 -DE/DX = 0.0 ! ! A17 A(4,5,11) 113.6192 -DE/DX = 0.0 ! ! A18 A(4,5,13) 103.0452 -DE/DX = 0.0 ! ! A19 A(6,5,11) 113.3623 -DE/DX = 0.0 ! ! A20 A(6,5,13) 104.3265 -DE/DX = 0.0 ! ! A21 A(11,5,13) 110.3841 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1358 -DE/DX = 0.0 ! ! A23 A(1,6,12) 125.2338 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5908 -DE/DX = 0.0 ! ! A25 A(3,9,18) 123.5851 -DE/DX = 0.0 ! ! A26 A(3,9,19) 123.4164 -DE/DX = 0.0 ! ! A27 A(18,9,19) 112.9984 -DE/DX = 0.0 ! ! A28 A(4,10,16) 123.4292 -DE/DX = 0.0 ! ! A29 A(4,10,17) 123.6929 -DE/DX = 0.0 ! ! A30 A(16,10,17) 112.8765 -DE/DX = 0.0 ! ! A31 A(5,13,14) 106.6462 -DE/DX = 0.0 ! ! A32 A(5,13,15) 96.6843 -DE/DX = 0.0 ! ! A33 A(14,13,15) 111.5745 -DE/DX = 0.0 ! ! A34 A(2,15,13) 117.0874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.3277 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -178.1604 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -62.7759 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -129.3175 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.1944 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 115.5789 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 177.7654 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -178.1348 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.2705 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 125.2994 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 175.9453 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) -4.4849 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) 62.6885 -DE/DX = 0.0 ! ! D16 D(15,2,3,9) -117.7416 -DE/DX = 0.0 ! ! D17 D(1,2,15,13) 52.9814 -DE/DX = 0.0 ! ! D18 D(3,2,15,13) -63.5586 -DE/DX = 0.0 ! ! D19 D(8,2,15,13) 175.6714 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 6.2328 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -173.0529 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -173.3203 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 7.394 -DE/DX = 0.0 ! ! D24 D(2,3,9,18) -179.446 -DE/DX = 0.0 ! ! D25 D(2,3,9,19) 0.6043 -DE/DX = 0.0 ! ! D26 D(4,3,9,18) 0.0629 -DE/DX = 0.0 ! ! D27 D(4,3,9,19) -179.8868 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 45.2134 -DE/DX = 0.0 ! ! D29 D(3,4,5,11) 174.5344 -DE/DX = 0.0 ! ! D30 D(3,4,5,13) -66.0232 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -135.4818 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -6.1608 -DE/DX = 0.0 ! ! D33 D(10,4,5,13) 113.2816 -DE/DX = 0.0 ! ! D34 D(3,4,10,16) -0.1163 -DE/DX = 0.0 ! ! D35 D(3,4,10,17) -179.6625 -DE/DX = 0.0 ! ! D36 D(5,4,10,16) -179.3344 -DE/DX = 0.0 ! ! D37 D(5,4,10,17) 1.1193 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -50.6873 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) 131.4791 -DE/DX = 0.0 ! ! D40 D(11,5,6,1) 179.8558 -DE/DX = 0.0 ! ! D41 D(11,5,6,12) 2.0221 -DE/DX = 0.0 ! ! D42 D(13,5,6,1) 59.7291 -DE/DX = 0.0 ! ! D43 D(13,5,6,12) -118.1046 -DE/DX = 0.0 ! ! D44 D(4,5,13,14) 173.4137 -DE/DX = 0.0 ! ! D45 D(4,5,13,15) 58.4867 -DE/DX = 0.0 ! ! D46 D(6,5,13,14) 57.1788 -DE/DX = 0.0 ! ! D47 D(6,5,13,15) -57.7482 -DE/DX = 0.0 ! ! D48 D(11,5,13,14) -64.9288 -DE/DX = 0.0 ! ! D49 D(11,5,13,15) -179.8558 -DE/DX = 0.0 ! ! D50 D(5,13,15,2) 3.9229 -DE/DX = 0.0 ! ! D51 D(14,13,15,2) -106.962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074187 -1.513382 1.185095 2 6 0 0.493805 -1.423970 -0.208797 3 6 0 1.590653 -0.357217 -0.215269 4 6 0 1.101312 0.944914 0.305596 5 6 0 -0.301093 0.861463 0.850110 6 6 0 -0.474011 -0.345157 1.713760 7 1 0 -0.153373 -2.480415 1.659261 8 1 0 0.793290 -2.393018 -0.654796 9 6 0 2.829543 -0.608774 -0.637738 10 6 0 1.799800 2.083552 0.291936 11 1 0 -0.646562 1.795466 1.328154 12 1 0 -0.936258 -0.224721 2.686614 13 16 0 -1.329301 0.489632 -0.680289 14 8 0 -2.686927 0.234980 -0.218989 15 8 0 -0.535331 -0.948089 -1.107164 16 1 0 2.802199 2.162419 -0.104313 17 1 0 1.427318 3.019479 0.680837 18 1 0 3.621254 0.128097 -0.642461 19 1 0 3.146862 -1.572281 -1.012485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 2.463621 1.530058 0.000000 4 C 2.863309 2.499055 1.485362 0.000000 5 C 2.409064 2.641278 2.489762 1.506719 0.000000 6 C 1.343166 2.407640 2.825621 2.475652 1.493896 7 H 1.079933 2.241552 3.326178 3.890954 3.441612 8 H 2.216185 1.107998 2.230125 3.486979 3.748875 9 C 3.545798 2.510818 1.332895 2.508108 3.765125 10 C 4.153010 3.776118 2.501670 1.335877 2.493754 11 H 3.361034 3.745320 3.467179 2.196390 1.104643 12 H 2.158327 3.444805 3.850164 3.344994 2.226203 13 S 3.011152 2.684752 3.075635 2.662166 1.880848 14 O 3.443056 3.587378 4.318380 3.889724 2.688430 15 O 2.405549 1.446599 2.380003 2.873665 2.675867 16 H 4.842280 4.266354 2.797985 2.131515 3.497689 17 H 4.801627 4.626784 3.497393 2.133285 2.770034 18 H 4.437420 3.518226 2.131047 2.813558 4.260328 19 H 3.899741 2.776080 2.129253 3.501126 4.613108 6 7 8 9 10 6 C 0.000000 7 H 2.159885 0.000000 8 H 3.377846 2.501733 0.000000 9 C 4.063558 4.204406 2.707423 0.000000 10 C 3.618069 5.149199 4.684980 3.028743 0.000000 11 H 2.181910 4.316946 4.852696 4.661374 2.672345 12 H 1.083800 2.599331 4.342565 5.037864 4.306810 13 S 2.675792 3.959480 3.579904 4.301661 3.643771 14 O 2.994841 4.161741 4.382718 5.596312 4.879445 15 O 2.885290 3.185439 2.014371 3.414362 4.074452 16 H 4.508534 5.779403 5.009066 2.822197 1.080758 17 H 4.000345 5.805577 5.610796 4.107200 1.079790 18 H 4.748362 5.133232 3.788608 1.081577 2.831006 19 H 4.695632 4.342175 2.518104 1.081421 4.108674 11 12 13 14 15 11 H 0.000000 12 H 2.451630 0.000000 13 S 2.491019 3.464220 0.000000 14 O 2.998643 3.423258 1.456295 0.000000 15 O 3.670182 3.882880 1.696953 2.611105 0.000000 16 H 3.752408 5.240588 4.494358 5.818821 4.671196 17 H 2.493633 4.487144 3.981424 5.048776 4.773943 18 H 4.987754 5.654921 4.963882 6.323282 4.318718 19 H 5.586624 5.671959 4.939420 6.158646 3.735924 16 17 18 19 16 H 0.000000 17 H 1.800364 0.000000 18 H 2.258078 3.863232 0.000000 19 H 3.858957 5.187333 1.803677 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 -0.171278 -1.361352 1.336233 2 6 0 0.401731 -1.457390 -0.055163 3 6 0 1.526445 -0.428297 -0.185797 4 6 0 1.070680 0.939923 0.169950 5 6 0 -0.334553 0.960018 0.713195 6 6 0 -0.541118 -0.127373 1.716508 7 1 0 -0.277005 -2.260957 1.924269 8 1 0 0.676371 -2.481055 -0.378186 9 6 0 2.759102 -0.761648 -0.567950 10 6 0 1.799091 2.049831 0.021329 11 1 0 -0.656153 1.954015 1.072052 12 1 0 -1.002003 0.122784 2.664996 13 16 0 -1.369111 0.431231 -0.765880 14 8 0 -2.733944 0.270149 -0.284133 15 8 0 -0.612607 -1.067986 -1.010218 16 1 0 2.804035 2.053676 -0.376303 17 1 0 1.450721 3.035570 0.291331 18 1 0 3.570050 -0.051707 -0.658258 19 1 0 3.051570 -1.771590 -0.820834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800488 0.8638627 ********************************************************************** 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 -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269315 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909697 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422856 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062008 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 C 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850706 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.320848 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384550 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.818491 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845601 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 H 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 S 4.812493 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.659602 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572709 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834863 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838194 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840579 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841006 Mulliken charges: 1 1 C -0.269315 2 C 0.161631 3 C -0.047431 4 C 0.090303 5 C -0.422856 6 C -0.062008 7 H 0.169317 8 H 0.149294 9 C -0.320848 10 C -0.384550 11 H 0.181509 12 H 0.154399 13 S 1.187507 14 O -0.659602 15 O -0.572709 16 H 0.165137 17 H 0.161806 18 H 0.159421 19 H 0.158994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099998 2 C 0.310925 3 C -0.047431 4 C 0.090303 5 C -0.241346 6 C 0.092391 9 C -0.002433 10 C -0.057606 13 S 1.187507 14 O -0.659602 15 O -0.572709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264870347D+02 E-N=-6.304227966427D+02 KE=-3.450288712775D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H8O2S1|DP2615|18-Nov-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.0741865946,-1.5133819902,1.1850954792|C,0.4938 052449,-1.4239700264,-0.2087967261|C,1.590653311,-0.3572173216,-0.2152 686225|C,1.1013123461,0.9449142906,0.3055956216|C,-0.3010931364,0.8614 630191,0.8501096477|C,-0.4740112063,-0.3451571439,1.7137595225|H,-0.15 33733366,-2.4804148701,1.6592610941|H,0.7932903299,-2.393017859,-0.654 7958273|C,2.8295427494,-0.6087741128,-0.6377379489|C,1.799799602,2.083 5518115,0.2919361935|H,-0.6465619505,1.7954656851,1.3281538652|H,-0.93 62581161,-0.2247205768,2.6866140267|S,-1.3293006072,0.4896322548,-0.68 02890079|O,-2.6869273171,0.2349798866,-0.2189893218|O,-0.5353310534,-0 .9480885938,-1.1071640116|H,2.8021988124,2.1624185198,-0.1043130668|H, 1.4273181662,3.0194787875,0.6808369922|H,3.6212538374,0.1280969963,-0. 6424608072|H,3.1468619187,-1.5722807566,-1.0124851024||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0340881|RMSD=3.890e-009|RMSF=8.431e-006|Dipo le=1.4275389,0.4470144,0.261732|PG=C01 [X(C8H8O2S1)]||@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 18 16:49:18 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo extension product opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0741865946,-1.5133819902,1.1850954792 C,0,0.4938052449,-1.4239700264,-0.2087967261 C,0,1.590653311,-0.3572173216,-0.2152686225 C,0,1.1013123461,0.9449142906,0.3055956216 C,0,-0.3010931364,0.8614630191,0.8501096477 C,0,-0.4740112063,-0.3451571439,1.7137595225 H,0,-0.1533733366,-2.4804148701,1.6592610941 H,0,0.7932903299,-2.393017859,-0.6547958273 C,0,2.8295427494,-0.6087741128,-0.6377379489 C,0,1.799799602,2.0835518115,0.2919361935 H,0,-0.6465619505,1.7954656851,1.3281538652 H,0,-0.9362581161,-0.2247205768,2.6866140267 S,0,-1.3293006072,0.4896322548,-0.6802890079 O,0,-2.6869273171,0.2349798866,-0.2189893218 O,0,-0.5353310534,-0.9480885938,-1.1071640116 H,0,2.8021988124,2.1624185198,-0.1043130668 H,0,1.4273181662,3.0194787875,0.6808369922 H,0,3.6212538374,0.1280969963,-0.6424608072 H,0,3.1468619187,-1.5722807566,-1.0124851024 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0799 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5301 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.108 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.4466 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.3329 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5067 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.3359 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4939 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1046 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.8808 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0838 calculate D2E/DX2 analytically ! ! R15 R(9,18) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(10,16) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(10,17) 1.0798 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.697 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.1134 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.1182 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 125.7454 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 108.3785 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 114.9652 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 109.0028 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 114.475 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 106.1415 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 103.2986 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 111.9343 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 122.4163 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 125.6478 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.6318 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 124.8457 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 122.5185 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 111.1861 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 113.6192 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 103.0452 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 113.3623 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 104.3265 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 110.3841 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 116.1358 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 125.2338 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.5908 calculate D2E/DX2 analytically ! ! A25 A(3,9,18) 123.5851 calculate D2E/DX2 analytically ! ! A26 A(3,9,19) 123.4164 calculate D2E/DX2 analytically ! ! A27 A(18,9,19) 112.9984 calculate D2E/DX2 analytically ! ! A28 A(4,10,16) 123.4292 calculate D2E/DX2 analytically ! ! A29 A(4,10,17) 123.6929 calculate D2E/DX2 analytically ! ! A30 A(16,10,17) 112.8765 calculate D2E/DX2 analytically ! ! A31 A(5,13,14) 106.6462 calculate D2E/DX2 analytically ! ! A32 A(5,13,15) 96.6843 calculate D2E/DX2 analytically ! ! A33 A(14,13,15) 111.5745 calculate D2E/DX2 analytically ! ! A34 A(2,15,13) 117.0874 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 52.3277 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -178.1604 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -62.7759 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -129.3175 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) 0.1944 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 115.5789 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0943 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 177.7654 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -178.1348 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.4637 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -54.2705 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 125.2994 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,4) 175.9453 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,9) -4.4849 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,4) 62.6885 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,9) -117.7416 calculate D2E/DX2 analytically ! ! D17 D(1,2,15,13) 52.9814 calculate D2E/DX2 analytically ! ! D18 D(3,2,15,13) -63.5586 calculate D2E/DX2 analytically ! ! D19 D(8,2,15,13) 175.6714 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 6.2328 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) -173.0529 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,5) -173.3203 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,10) 7.394 calculate D2E/DX2 analytically ! ! D24 D(2,3,9,18) -179.446 calculate D2E/DX2 analytically ! ! D25 D(2,3,9,19) 0.6043 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,18) 0.0629 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,19) -179.8868 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 45.2134 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,11) 174.5344 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,13) -66.0232 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -135.4818 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -6.1608 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,13) 113.2816 calculate D2E/DX2 analytically ! ! D34 D(3,4,10,16) -0.1163 calculate D2E/DX2 analytically ! ! D35 D(3,4,10,17) -179.6625 calculate D2E/DX2 analytically ! ! D36 D(5,4,10,16) -179.3344 calculate D2E/DX2 analytically ! ! D37 D(5,4,10,17) 1.1193 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -50.6873 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) 131.4791 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,1) 179.8558 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,12) 2.0221 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,1) 59.7291 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,12) -118.1046 calculate D2E/DX2 analytically ! ! D44 D(4,5,13,14) 173.4137 calculate D2E/DX2 analytically ! ! D45 D(4,5,13,15) 58.4867 calculate D2E/DX2 analytically ! ! D46 D(6,5,13,14) 57.1788 calculate D2E/DX2 analytically ! ! D47 D(6,5,13,15) -57.7482 calculate D2E/DX2 analytically ! ! D48 D(11,5,13,14) -64.9288 calculate D2E/DX2 analytically ! ! D49 D(11,5,13,15) -179.8558 calculate D2E/DX2 analytically ! ! D50 D(5,13,15,2) 3.9229 calculate D2E/DX2 analytically ! ! D51 D(14,13,15,2) -106.962 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 -0.074187 -1.513382 1.185095 2 6 0 0.493805 -1.423970 -0.208797 3 6 0 1.590653 -0.357217 -0.215269 4 6 0 1.101312 0.944914 0.305596 5 6 0 -0.301093 0.861463 0.850110 6 6 0 -0.474011 -0.345157 1.713760 7 1 0 -0.153373 -2.480415 1.659261 8 1 0 0.793290 -2.393018 -0.654796 9 6 0 2.829543 -0.608774 -0.637738 10 6 0 1.799800 2.083552 0.291936 11 1 0 -0.646562 1.795466 1.328154 12 1 0 -0.936258 -0.224721 2.686614 13 16 0 -1.329301 0.489632 -0.680289 14 8 0 -2.686927 0.234980 -0.218989 15 8 0 -0.535331 -0.948089 -1.107164 16 1 0 2.802199 2.162419 -0.104313 17 1 0 1.427318 3.019479 0.680837 18 1 0 3.621254 0.128097 -0.642461 19 1 0 3.146862 -1.572281 -1.012485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507828 0.000000 3 C 2.463621 1.530058 0.000000 4 C 2.863309 2.499055 1.485362 0.000000 5 C 2.409064 2.641278 2.489762 1.506719 0.000000 6 C 1.343166 2.407640 2.825621 2.475652 1.493896 7 H 1.079933 2.241552 3.326178 3.890954 3.441612 8 H 2.216185 1.107998 2.230125 3.486979 3.748875 9 C 3.545798 2.510818 1.332895 2.508108 3.765125 10 C 4.153010 3.776118 2.501670 1.335877 2.493754 11 H 3.361034 3.745320 3.467179 2.196390 1.104643 12 H 2.158327 3.444805 3.850164 3.344994 2.226203 13 S 3.011152 2.684752 3.075635 2.662166 1.880848 14 O 3.443056 3.587378 4.318380 3.889724 2.688430 15 O 2.405549 1.446599 2.380003 2.873665 2.675867 16 H 4.842280 4.266354 2.797985 2.131515 3.497689 17 H 4.801627 4.626784 3.497393 2.133285 2.770034 18 H 4.437420 3.518226 2.131047 2.813558 4.260328 19 H 3.899741 2.776080 2.129253 3.501126 4.613108 6 7 8 9 10 6 C 0.000000 7 H 2.159885 0.000000 8 H 3.377846 2.501733 0.000000 9 C 4.063558 4.204406 2.707423 0.000000 10 C 3.618069 5.149199 4.684980 3.028743 0.000000 11 H 2.181910 4.316946 4.852696 4.661374 2.672345 12 H 1.083800 2.599331 4.342565 5.037864 4.306810 13 S 2.675792 3.959480 3.579904 4.301661 3.643771 14 O 2.994841 4.161741 4.382718 5.596312 4.879445 15 O 2.885290 3.185439 2.014371 3.414362 4.074452 16 H 4.508534 5.779403 5.009066 2.822197 1.080758 17 H 4.000345 5.805577 5.610796 4.107200 1.079790 18 H 4.748362 5.133232 3.788608 1.081577 2.831006 19 H 4.695632 4.342175 2.518104 1.081421 4.108674 11 12 13 14 15 11 H 0.000000 12 H 2.451630 0.000000 13 S 2.491019 3.464220 0.000000 14 O 2.998643 3.423258 1.456295 0.000000 15 O 3.670182 3.882880 1.696953 2.611105 0.000000 16 H 3.752408 5.240588 4.494358 5.818821 4.671196 17 H 2.493633 4.487144 3.981424 5.048776 4.773943 18 H 4.987754 5.654921 4.963882 6.323282 4.318718 19 H 5.586624 5.671959 4.939420 6.158646 3.735924 16 17 18 19 16 H 0.000000 17 H 1.800364 0.000000 18 H 2.258078 3.863232 0.000000 19 H 3.858957 5.187333 1.803677 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 -0.171278 -1.361352 1.336233 2 6 0 0.401731 -1.457390 -0.055163 3 6 0 1.526445 -0.428297 -0.185797 4 6 0 1.070680 0.939923 0.169950 5 6 0 -0.334553 0.960018 0.713195 6 6 0 -0.541118 -0.127373 1.716508 7 1 0 -0.277005 -2.260957 1.924269 8 1 0 0.676371 -2.481055 -0.378186 9 6 0 2.759102 -0.761648 -0.567950 10 6 0 1.799091 2.049831 0.021329 11 1 0 -0.656153 1.954015 1.072052 12 1 0 -1.002003 0.122784 2.664996 13 16 0 -1.369111 0.431231 -0.765880 14 8 0 -2.733944 0.270149 -0.284133 15 8 0 -0.612607 -1.067986 -1.010218 16 1 0 2.804035 2.053676 -0.376303 17 1 0 1.450721 3.035570 0.291331 18 1 0 3.570050 -0.051707 -0.658258 19 1 0 3.051570 -1.771590 -0.820834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651819 0.9800488 0.8638627 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2264870347 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\dp2615\Desktop\Transition Structures comp lab\exercise 3\diels alder\endo extension product opt.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) = -0.340880978951E-01 A.U. after 2 cycles NFock= 1 Conv=0.78D-09 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.15D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17486 -1.11397 -1.04103 -1.01047 -0.99285 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78429 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60075 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48439 Alpha occ. eigenvalues -- -0.47774 -0.47413 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32435 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05558 0.11177 0.11456 0.12667 0.13098 Alpha virt. eigenvalues -- 0.13533 0.14639 0.18445 0.18838 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20262 0.20497 0.20581 0.20899 Alpha virt. eigenvalues -- 0.21125 0.21382 0.21589 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22679 0.23119 0.26575 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269315 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.838369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.047431 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.909697 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.422856 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062008 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 C 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 H 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850706 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.320848 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384550 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.818491 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845601 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 H 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 S 4.812493 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.659602 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572709 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834863 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.838194 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840579 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 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.841006 Mulliken charges: 1 1 C -0.269315 2 C 0.161631 3 C -0.047431 4 C 0.090303 5 C -0.422856 6 C -0.062008 7 H 0.169317 8 H 0.149294 9 C -0.320848 10 C -0.384550 11 H 0.181509 12 H 0.154399 13 S 1.187507 14 O -0.659602 15 O -0.572709 16 H 0.165137 17 H 0.161806 18 H 0.159421 19 H 0.158994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099998 2 C 0.310925 3 C -0.047431 4 C 0.090303 5 C -0.241346 6 C 0.092391 9 C -0.002433 10 C -0.057606 13 S 1.187507 14 O -0.659602 15 O -0.572709 APT charges: 1 1 C -0.387702 2 C 0.368123 3 C -0.057781 4 C 0.227688 5 C -0.587319 6 C 0.005143 7 H 0.204253 8 H 0.105456 9 C -0.411256 10 C -0.514758 11 H 0.174033 12 H 0.172483 13 S 1.476253 14 O -0.775104 15 O -0.777551 16 H 0.186285 17 H 0.210540 18 H 0.174688 19 H 0.206537 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.183448 2 C 0.473579 3 C -0.057781 4 C 0.227688 5 C -0.413285 6 C 0.177626 9 C -0.030031 10 C -0.117933 13 S 1.476253 14 O -0.775104 15 O -0.777551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6559 Y= 1.1140 Z= 0.5409 Tot= 3.8599 N-N= 3.512264870347D+02 E-N=-6.304227965938D+02 KE=-3.450288712724D+01 Exact polarizability: 118.140 -7.060 107.593 -5.891 8.024 57.159 Approx polarizability: 88.057 -8.803 85.171 -7.798 8.351 44.199 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.6203 -0.2293 -0.1786 0.6658 0.9591 1.2907 Low frequencies --- 61.5195 114.7519 173.0967 Diagonal vibrational polarizability: 21.1069439 26.0207304 22.2791067 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 61.5195 114.7519 173.0967 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4164 5.5003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.09 -0.09 0.13 -0.07 0.20 0.00 -0.03 2 6 -0.01 0.01 -0.09 -0.03 0.06 -0.05 0.03 0.00 -0.10 3 6 0.03 -0.02 0.04 0.02 0.00 -0.01 0.01 0.03 -0.10 4 6 -0.01 -0.01 -0.05 0.07 0.02 -0.03 -0.01 0.02 -0.09 5 6 0.02 -0.02 0.03 0.02 0.11 -0.15 -0.02 -0.03 -0.12 6 6 0.03 -0.07 -0.02 -0.03 0.16 -0.10 0.13 -0.01 -0.06 7 1 -0.04 -0.09 -0.14 -0.15 0.15 -0.05 0.35 0.03 0.03 8 1 -0.03 0.02 -0.16 -0.07 0.03 0.00 0.06 0.01 -0.12 9 6 0.10 -0.06 0.30 0.02 -0.08 0.06 0.10 0.02 0.21 10 6 -0.09 0.01 -0.26 0.22 -0.05 0.19 0.06 0.01 0.18 11 1 0.05 -0.03 0.10 0.04 0.14 -0.22 -0.06 -0.03 -0.14 12 1 0.04 -0.11 0.00 -0.03 0.21 -0.12 0.20 0.01 -0.03 13 16 -0.03 0.05 0.04 -0.11 -0.03 -0.02 -0.10 -0.08 -0.04 14 8 0.00 -0.02 0.10 0.01 -0.31 0.26 -0.10 0.25 0.05 15 8 0.02 0.10 -0.09 0.06 0.10 -0.13 -0.15 -0.12 0.05 16 1 -0.13 0.02 -0.36 0.28 -0.13 0.36 0.11 0.03 0.30 17 1 -0.11 0.03 -0.34 0.28 -0.03 0.22 0.06 -0.02 0.28 18 1 0.13 -0.08 0.45 0.06 -0.12 0.08 0.12 0.03 0.37 19 1 0.13 -0.07 0.38 -0.03 -0.10 0.09 0.17 0.02 0.30 4 5 6 A A A Frequencies -- 217.1314 288.5258 300.3965 Red. masses -- 6.8225 8.0465 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7619 10.7119 2.0119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.04 -0.05 -0.07 0.00 -0.06 -0.08 -0.02 -0.05 2 6 0.07 -0.04 0.06 -0.14 -0.01 -0.09 -0.01 -0.01 -0.03 3 6 0.04 0.00 0.07 -0.18 0.08 -0.10 -0.04 0.01 -0.02 4 6 0.01 -0.01 0.04 -0.02 0.11 -0.03 0.00 0.02 0.01 5 6 0.00 -0.02 -0.06 0.03 0.04 0.03 0.03 0.03 0.04 6 6 -0.23 -0.03 -0.11 0.08 0.02 0.02 -0.06 -0.02 -0.03 7 1 -0.36 -0.05 -0.10 -0.13 -0.01 -0.10 -0.20 -0.04 -0.10 8 1 0.13 -0.03 0.10 -0.01 0.00 -0.02 0.04 0.00 -0.03 9 6 0.03 0.10 -0.08 -0.16 -0.06 0.11 0.04 0.25 0.04 10 6 -0.06 0.03 -0.05 -0.12 0.19 0.07 0.19 -0.11 -0.08 11 1 -0.05 -0.02 -0.10 -0.08 0.01 0.03 0.05 0.03 0.06 12 1 -0.47 -0.04 -0.23 0.22 0.03 0.08 -0.15 -0.06 -0.07 13 16 0.03 -0.13 -0.05 0.20 0.03 -0.06 0.02 0.01 0.03 14 8 0.11 0.29 0.34 0.29 -0.11 0.15 0.01 -0.05 -0.02 15 8 0.13 -0.05 -0.05 -0.23 -0.23 -0.03 -0.12 -0.09 0.07 16 1 -0.06 0.07 -0.04 -0.15 0.35 -0.01 0.16 -0.34 -0.16 17 1 -0.13 0.03 -0.12 -0.20 0.11 0.26 0.41 -0.03 -0.10 18 1 -0.04 0.17 -0.15 -0.06 -0.16 0.22 -0.09 0.42 0.16 19 1 0.09 0.13 -0.13 -0.23 -0.10 0.16 0.27 0.33 -0.01 7 8 9 A A A Frequencies -- 349.0634 362.3154 394.3631 Red. masses -- 3.9286 4.6307 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4718 12.1472 5.3242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.02 -0.17 -0.02 -0.13 0.16 -0.03 0.03 2 6 -0.10 -0.04 0.00 0.05 0.07 -0.03 0.03 0.05 -0.02 3 6 -0.11 -0.02 0.05 0.02 0.13 0.01 -0.06 0.12 0.06 4 6 -0.07 0.00 0.03 0.11 0.16 0.03 -0.06 0.11 0.10 5 6 -0.04 0.00 0.05 0.11 0.04 0.08 -0.08 0.01 0.04 6 6 0.23 0.06 0.16 0.05 0.00 0.00 -0.07 -0.08 -0.02 7 1 -0.05 0.02 0.03 -0.51 -0.10 -0.30 0.42 -0.02 0.08 8 1 -0.09 -0.05 0.06 0.21 0.10 0.00 0.09 0.08 -0.08 9 6 -0.09 0.12 0.03 -0.05 -0.11 0.00 -0.13 -0.07 0.02 10 6 0.04 -0.08 -0.02 0.11 0.16 -0.02 0.12 -0.03 -0.07 11 1 -0.14 -0.01 -0.04 0.05 0.03 0.05 -0.18 -0.04 0.08 12 1 0.63 0.12 0.34 0.04 -0.04 0.01 -0.18 -0.16 -0.06 13 16 0.01 -0.09 -0.03 -0.02 -0.14 0.11 0.00 -0.02 -0.05 14 8 0.00 0.08 0.00 -0.12 0.04 -0.12 0.03 0.00 0.04 15 8 0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 0.01 -0.01 16 1 0.04 -0.22 -0.03 0.08 0.15 -0.10 0.11 -0.33 -0.13 17 1 0.16 -0.03 -0.05 0.14 0.17 -0.01 0.37 0.09 -0.20 18 1 -0.18 0.23 0.05 0.12 -0.32 -0.04 0.03 -0.26 0.04 19 1 0.03 0.17 -0.01 -0.29 -0.20 0.01 -0.37 -0.13 -0.05 10 11 12 A A A Frequencies -- 445.7069 470.3733 529.7508 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1679 4.3070 20.8776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 -0.05 0.02 0.05 2 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 0.14 0.04 3 6 0.08 -0.03 0.21 0.05 -0.04 -0.05 0.07 0.04 -0.13 4 6 0.14 -0.01 0.21 0.01 -0.11 0.17 0.03 -0.02 0.05 5 6 0.04 -0.03 -0.06 -0.03 0.08 0.09 0.05 -0.09 0.12 6 6 0.11 -0.01 -0.01 -0.12 0.12 0.05 -0.03 -0.01 0.18 7 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 -0.16 -0.07 -0.12 8 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 -0.05 0.12 0.04 9 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 0.10 -0.02 -0.01 10 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 0.01 -0.02 -0.01 11 1 -0.02 -0.04 -0.09 0.01 0.14 -0.06 0.01 -0.08 0.05 12 1 0.28 0.06 0.05 -0.21 0.01 0.03 -0.05 -0.03 0.17 13 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 -0.05 -0.03 -0.14 14 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 15 8 -0.12 -0.03 0.04 -0.05 -0.08 -0.13 -0.06 0.05 0.03 16 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 -0.21 0.04 -0.58 17 1 -0.24 0.09 -0.48 -0.13 -0.08 -0.06 0.23 -0.08 0.51 18 1 0.06 0.01 0.21 0.18 -0.08 0.47 0.15 -0.06 0.02 19 1 -0.08 0.12 -0.53 -0.02 0.06 -0.48 0.09 -0.04 0.06 13 14 15 A A A Frequencies -- 560.0042 609.5823 615.3925 Red. masses -- 2.6953 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6985 7.2854 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.10 0.00 0.02 0.07 -0.03 -0.03 0.06 2 6 -0.11 -0.07 0.03 -0.07 0.09 0.00 -0.03 0.04 0.03 3 6 -0.10 -0.06 0.01 0.04 0.02 -0.01 -0.03 0.02 -0.10 4 6 0.16 0.02 0.03 0.05 0.02 -0.03 -0.01 0.02 -0.10 5 6 0.15 -0.02 -0.01 0.03 -0.12 0.01 0.01 -0.06 -0.01 6 6 -0.06 -0.02 -0.07 -0.09 -0.03 0.12 -0.02 -0.02 0.04 7 1 0.32 0.04 0.26 0.22 -0.02 0.06 -0.06 -0.05 0.01 8 1 -0.19 -0.08 0.00 0.00 0.07 0.11 -0.07 0.03 0.02 9 6 -0.08 0.05 0.03 0.04 0.01 -0.01 0.00 0.01 0.01 10 6 0.05 0.11 -0.01 0.05 0.04 -0.01 0.02 0.01 0.00 11 1 0.17 -0.01 -0.02 0.05 -0.10 0.01 0.02 -0.06 0.00 12 1 -0.27 0.02 -0.17 -0.12 0.02 0.08 -0.09 0.02 0.00 13 16 -0.01 -0.04 0.01 -0.01 0.03 0.01 0.02 -0.04 0.00 14 8 -0.03 0.00 -0.03 -0.02 0.00 0.00 0.02 0.00 -0.01 15 8 0.00 0.06 -0.08 -0.03 -0.10 -0.14 0.00 0.09 0.03 16 1 -0.10 0.37 -0.36 0.23 0.00 0.44 0.17 -0.03 0.39 17 1 0.00 0.01 0.34 -0.14 0.09 -0.45 -0.11 0.05 -0.29 18 1 -0.18 0.19 0.17 -0.05 0.07 -0.40 0.15 -0.08 0.60 19 1 0.08 0.13 -0.07 0.15 -0.06 0.38 -0.11 0.10 -0.48 16 17 18 A A A Frequencies -- 629.4944 699.5870 752.8091 Red. masses -- 2.6791 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3099 41.8992 4.2596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.06 0.06 0.02 -0.02 0.05 0.03 -0.02 2 6 0.03 -0.02 0.04 0.08 -0.11 0.03 -0.02 0.03 -0.02 3 6 0.01 0.03 -0.01 -0.09 -0.03 -0.12 0.11 -0.07 0.35 4 6 0.00 0.02 -0.04 0.01 -0.02 0.02 -0.12 0.04 -0.34 5 6 -0.04 -0.06 -0.08 0.13 0.15 0.23 0.06 0.07 0.15 6 6 0.00 -0.02 0.02 0.04 0.02 0.01 0.00 0.00 0.05 7 1 -0.02 -0.02 0.07 -0.27 0.02 -0.08 0.09 0.00 -0.06 8 1 0.20 -0.04 0.24 0.10 -0.14 0.12 -0.05 0.05 -0.11 9 6 0.01 0.00 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.03 10 6 0.02 0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 11 1 -0.02 -0.06 -0.02 0.25 0.12 0.34 0.19 0.05 0.26 12 1 0.11 0.09 0.04 -0.31 -0.21 -0.08 -0.31 -0.19 -0.05 13 16 -0.04 0.12 0.02 -0.08 0.04 -0.10 -0.01 -0.02 -0.03 14 8 -0.05 0.01 0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 15 8 0.12 -0.19 -0.08 0.09 -0.09 0.00 -0.08 -0.03 -0.07 16 1 -0.10 0.02 -0.32 0.12 0.04 0.37 0.03 0.07 0.06 17 1 0.19 -0.02 0.32 -0.24 0.02 -0.33 0.10 -0.07 0.41 18 1 0.17 -0.13 0.46 -0.08 0.04 0.14 0.02 0.00 -0.01 19 1 -0.17 0.06 -0.47 0.03 0.01 0.05 -0.09 0.07 -0.45 19 20 21 A A A Frequencies -- 819.6465 841.1118 860.3335 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3631 4.8999 7.3608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 0.01 0.03 -0.16 0.21 -0.08 -0.03 -0.03 2 6 -0.08 -0.08 0.02 -0.08 0.13 0.11 0.01 0.13 0.01 3 6 0.07 -0.04 -0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 4 6 -0.02 0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 5 6 -0.06 0.13 0.10 0.04 0.13 0.01 0.09 0.03 0.02 6 6 -0.06 -0.03 -0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 7 1 0.51 0.09 0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 8 1 -0.14 -0.10 0.04 -0.03 0.15 0.08 0.22 0.17 0.02 9 6 0.12 -0.04 -0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 10 6 0.02 0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 11 1 -0.07 0.07 0.23 0.04 0.11 0.09 0.34 0.06 0.12 12 1 0.48 -0.01 0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 13 16 0.00 -0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 15 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 16 1 0.04 -0.05 0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 17 1 0.16 0.15 -0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 18 1 0.13 -0.03 0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 19 1 0.21 -0.01 -0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 22 23 24 A A A Frequencies -- 930.1072 947.8030 965.3815 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6675 4.3798 1.9363 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 0.05 -0.01 0.04 0.12 0.03 0.05 2 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 -0.02 0.01 3 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.01 4 6 0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 5 6 -0.07 0.07 0.00 -0.11 0.06 0.02 0.06 -0.03 0.01 6 6 -0.01 -0.04 -0.03 -0.04 -0.02 0.01 -0.14 -0.01 -0.06 7 1 -0.10 -0.16 -0.21 -0.30 -0.04 -0.06 -0.49 -0.03 -0.16 8 1 0.13 0.16 0.07 -0.08 -0.06 -0.02 -0.02 -0.02 -0.01 9 6 -0.04 -0.13 -0.01 0.03 0.06 0.00 -0.01 0.01 0.01 10 6 0.04 -0.01 -0.02 0.12 -0.05 -0.05 -0.04 0.03 0.02 11 1 -0.13 0.03 0.03 -0.25 0.02 -0.04 0.26 0.00 0.12 12 1 0.16 -0.06 0.06 0.14 -0.09 0.12 0.64 0.18 0.26 13 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.02 -0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.03 16 1 0.03 0.19 0.00 0.10 0.57 0.03 -0.03 -0.22 -0.01 17 1 -0.13 -0.07 0.05 -0.42 -0.24 0.13 0.17 0.10 -0.06 18 1 -0.42 0.40 0.18 0.20 -0.18 -0.08 0.00 -0.01 -0.01 19 1 0.55 0.12 -0.12 -0.24 -0.06 0.06 -0.04 0.00 -0.01 25 26 27 A A A Frequencies -- 1027.2301 1030.3092 1041.7787 Red. masses -- 3.5216 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1031 35.1283 108.4677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.02 0.00 0.01 0.00 0.01 0.01 -0.01 2 6 0.29 -0.11 0.15 -0.01 0.00 0.00 -0.02 0.01 0.01 3 6 -0.01 0.05 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.05 4 6 -0.03 0.01 0.00 -0.02 0.01 -0.05 0.00 0.00 -0.01 5 6 0.02 -0.07 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 6 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 7 1 0.13 0.27 0.45 -0.01 0.00 -0.01 0.00 -0.01 -0.04 8 1 0.52 0.07 -0.03 -0.02 0.00 0.00 -0.06 -0.03 0.11 9 6 -0.03 -0.07 0.02 -0.01 0.01 -0.05 0.04 -0.02 0.15 10 6 0.03 -0.03 0.01 0.06 -0.02 0.15 0.02 0.00 0.04 11 1 -0.17 -0.07 -0.10 0.06 -0.02 0.10 0.03 -0.02 0.08 12 1 0.09 0.07 0.03 -0.02 0.00 -0.01 -0.01 -0.04 -0.01 13 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 16 1 -0.01 0.11 -0.05 -0.24 0.09 -0.61 -0.07 0.03 -0.19 17 1 -0.14 -0.06 -0.06 -0.24 0.08 -0.60 -0.07 0.03 -0.19 18 1 -0.20 0.16 0.04 0.06 -0.04 0.20 -0.15 0.10 -0.63 19 1 0.18 0.06 -0.15 0.05 -0.04 0.20 -0.19 0.10 -0.62 28 29 30 A A A Frequencies -- 1069.4482 1076.7636 1086.2637 Red. masses -- 1.7458 4.2553 1.6084 Frc consts -- 1.1764 2.9069 1.1182 IR Inten -- 36.4398 180.4254 53.6581 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 -0.13 0.01 -0.03 -0.03 -0.02 0.03 0.03 2 6 -0.03 0.05 0.14 0.00 0.04 0.06 -0.01 -0.01 -0.07 3 6 0.00 -0.02 0.01 -0.02 -0.03 0.00 0.01 0.03 0.00 4 6 0.01 0.00 0.01 0.03 -0.03 -0.04 -0.01 0.02 0.03 5 6 -0.03 -0.08 0.00 0.06 0.07 0.02 -0.06 -0.05 -0.02 6 6 0.05 0.00 -0.09 -0.03 -0.04 0.02 0.02 0.03 -0.01 7 1 0.03 0.11 -0.05 0.17 -0.18 -0.22 -0.14 0.15 0.19 8 1 -0.24 -0.19 0.70 -0.15 -0.01 0.04 0.00 0.06 -0.26 9 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 10 6 0.00 0.00 -0.02 -0.04 0.01 0.04 0.02 -0.01 -0.02 11 1 -0.04 -0.21 0.37 -0.23 0.21 -0.65 0.27 -0.21 0.75 12 1 0.05 -0.33 0.00 0.09 -0.20 0.11 -0.07 0.27 -0.12 13 16 0.01 0.00 0.00 0.17 0.02 -0.05 0.06 -0.01 -0.02 14 8 -0.01 0.00 0.00 -0.34 -0.04 0.11 -0.12 -0.01 0.04 15 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 16 1 0.03 0.01 0.05 -0.05 -0.19 -0.05 0.03 0.10 0.04 17 1 0.02 -0.01 0.06 0.10 0.08 -0.10 -0.05 -0.05 0.08 18 1 0.07 -0.05 0.10 0.06 -0.05 -0.02 -0.05 0.05 -0.01 19 1 -0.05 -0.03 0.10 -0.13 -0.02 0.01 0.09 0.02 -0.02 31 32 33 A A A Frequencies -- 1115.4254 1146.6065 1192.4117 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1244 1.9936 3.3025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 2 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 3 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 4 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 5 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 6 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 0.00 -0.06 -0.09 8 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.35 9 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 10 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 11 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 12 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 13 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 14 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 16 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 17 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.06 0.04 -0.02 18 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 19 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 34 35 36 A A A Frequencies -- 1198.2812 1230.0016 1262.9238 Red. masses -- 1.9597 2.0918 1.8212 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0860 8.1100 42.6330 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 2 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 3 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 4 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 5 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 6 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 7 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 8 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 9 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 10 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 11 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 12 1 -0.01 0.03 -0.01 0.00 0.05 -0.02 -0.02 0.53 -0.22 13 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 14 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 15 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 16 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.29 0.04 17 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 18 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 19 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 37 38 39 A A A Frequencies -- 1311.2795 1313.6125 1330.6805 Red. masses -- 2.1599 2.4599 1.2073 Frc consts -- 2.1882 2.5010 1.2595 IR Inten -- 13.9234 7.3892 18.6837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.16 -0.04 0.01 0.09 -0.01 0.00 0.01 2 6 0.05 0.00 -0.08 -0.01 -0.08 -0.04 0.02 0.01 -0.01 3 6 -0.03 -0.07 0.00 0.08 0.17 0.01 -0.03 0.01 0.01 4 6 -0.10 0.06 0.04 0.15 -0.10 -0.07 0.07 0.01 -0.02 5 6 0.03 -0.10 0.02 -0.10 -0.04 0.09 -0.05 -0.02 0.04 6 6 0.02 0.13 -0.11 0.02 0.09 -0.08 0.01 0.01 -0.02 7 1 0.19 -0.29 -0.35 0.15 -0.26 -0.32 0.01 -0.02 -0.02 8 1 0.10 0.00 0.00 -0.12 -0.11 0.05 -0.07 -0.03 0.03 9 6 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.04 0.01 0.01 10 6 0.02 -0.02 -0.01 -0.02 0.01 0.01 0.02 0.05 0.00 11 1 0.16 0.00 -0.06 -0.12 -0.03 0.02 0.07 0.05 -0.06 12 1 0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 0.04 -0.02 13 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 16 1 0.02 0.29 0.04 0.00 -0.26 -0.03 0.01 -0.57 -0.08 17 1 0.09 0.04 -0.04 0.01 0.00 0.00 -0.46 -0.17 0.16 18 1 0.16 -0.20 -0.09 -0.39 0.47 0.18 0.24 -0.33 -0.12 19 1 0.16 0.05 -0.03 -0.35 -0.13 0.07 0.39 0.16 -0.08 40 41 42 A A A Frequencies -- 1350.1956 1734.3113 1790.8076 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4885 IR Inten -- 48.4849 12.5757 9.0873 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.17 0.52 0.21 0.00 0.01 0.00 2 6 -0.01 0.02 0.01 0.02 -0.04 0.00 0.01 -0.01 -0.01 3 6 0.01 -0.11 -0.02 0.01 0.01 0.00 -0.24 0.00 0.07 4 6 -0.07 0.09 0.04 0.00 -0.02 0.00 0.37 0.53 -0.08 5 6 0.01 -0.03 0.00 -0.01 0.05 0.01 -0.05 -0.02 0.02 6 6 0.00 0.00 -0.01 0.15 -0.55 -0.12 -0.01 -0.02 0.00 7 1 0.00 0.01 0.00 0.05 0.22 -0.22 0.00 0.01 -0.01 8 1 0.15 0.06 -0.04 0.07 0.09 -0.19 -0.02 -0.03 -0.01 9 6 0.07 0.00 -0.02 -0.01 0.00 0.00 0.20 -0.05 -0.06 10 6 0.05 0.04 -0.01 0.00 0.01 0.00 -0.29 -0.43 0.06 11 1 0.16 0.06 -0.07 0.07 0.08 -0.22 0.10 0.04 -0.05 12 1 0.01 -0.04 0.01 0.11 -0.02 -0.30 0.00 0.02 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 16 1 0.02 -0.37 -0.06 0.00 -0.01 0.00 -0.26 0.01 0.10 17 1 -0.47 -0.17 0.16 0.00 0.01 0.00 0.10 -0.25 -0.08 18 1 -0.22 0.34 0.12 0.00 0.00 0.00 0.08 0.08 -0.01 19 1 -0.51 -0.21 0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 43 44 45 A A A Frequencies -- 1804.9759 2706.3468 2719.9504 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7785 56.4960 41.6752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 3 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 8 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 9 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 11 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 12 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 17 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 18 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 19 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 46 47 48 A A A Frequencies -- 2723.7960 2728.9466 2756.4582 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.1011 70.6764 107.4332 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 0.00 -0.03 0.01 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 7 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.04 0.34 -0.22 8 1 0.02 -0.09 -0.03 -0.01 0.03 0.01 0.00 0.00 0.00 9 6 0.03 0.08 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 10 6 -0.01 0.01 0.01 -0.06 0.04 0.03 0.00 0.00 0.00 11 1 0.03 -0.09 -0.03 0.08 -0.25 -0.09 -0.03 0.09 0.03 12 1 -0.01 0.00 0.01 -0.02 0.01 0.04 -0.38 0.22 0.79 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 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 1 0.13 0.01 -0.05 0.64 0.05 -0.25 -0.02 0.00 0.01 17 1 0.03 -0.11 -0.03 0.17 -0.59 -0.14 0.00 -0.01 0.00 18 1 -0.56 -0.43 0.07 0.11 0.08 -0.01 0.00 0.00 0.00 19 1 0.22 -0.61 -0.16 -0.05 0.13 0.04 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 2773.3575 2781.2635 2789.7600 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5660 176.4929 145.1152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.04 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.76 -0.49 -0.01 -0.06 0.04 0.01 0.06 -0.04 8 1 -0.02 0.05 0.02 0.01 -0.03 -0.01 -0.01 0.02 0.01 9 6 -0.01 0.00 0.00 -0.05 0.02 0.02 0.03 -0.01 -0.01 10 6 0.00 0.00 0.00 0.02 0.03 0.00 0.03 0.05 -0.01 11 1 0.02 -0.06 -0.02 0.00 -0.01 0.00 0.01 -0.04 -0.01 12 1 0.16 -0.09 -0.34 -0.01 0.01 0.02 0.02 -0.01 -0.05 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 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 1 0.03 0.00 -0.01 -0.29 0.00 0.12 -0.56 0.00 0.22 17 1 -0.01 0.03 0.01 0.11 -0.32 -0.09 0.21 -0.58 -0.16 18 1 0.06 0.05 -0.01 0.45 0.39 -0.05 -0.25 -0.21 0.03 19 1 0.02 -0.07 -0.02 0.17 -0.59 -0.15 -0.09 0.31 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.810241841.481032089.15273 X 0.99940 0.01031 -0.03311 Y -0.01006 0.99992 0.00783 Z 0.03318 -0.00749 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04703 0.04146 Rotational constants (GHZ): 1.66518 0.98005 0.86386 Zero-point vibrational energy 353086.4 (Joules/Mol) 84.38967 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.51 165.10 249.05 312.40 415.12 (Kelvin) 432.20 502.22 521.29 567.40 641.27 676.76 762.19 805.72 877.05 885.41 905.70 1006.55 1083.12 1179.29 1210.17 1237.83 1338.22 1363.68 1388.97 1477.95 1482.38 1498.89 1538.70 1549.22 1562.89 1604.85 1649.71 1715.61 1724.06 1769.70 1817.06 1886.64 1889.99 1914.55 1942.63 2495.28 2576.57 2596.95 3893.82 3913.40 3918.93 3926.34 3965.92 3990.24 4001.61 4013.84 Zero-point correction= 0.134484 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099698 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065610 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.982 95.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.316 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.187 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138765D-45 -45.857719 -105.591301 Total V=0 0.100061D+17 16.000264 36.841970 Vib (Bot) 0.221756D-59 -59.654125 -137.358700 Vib (Bot) 1 0.335611D+01 0.525836 1.210781 Vib (Bot) 2 0.178298D+01 0.251147 0.578288 Vib (Bot) 3 0.116305D+01 0.065600 0.151049 Vib (Bot) 4 0.912076D+00 -0.039969 -0.092032 Vib (Bot) 5 0.663326D+00 -0.178273 -0.410488 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528877D+00 -0.276645 -0.636999 Vib (Bot) 8 0.505105D+00 -0.296618 -0.682988 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386091D+00 -0.413310 -0.951683 Vib (Bot) 11 0.358484D+00 -0.445530 -1.025872 Vib (Bot) 12 0.301965D+00 -0.520044 -1.197445 Vib (Bot) 13 0.277537D+00 -0.556679 -1.281801 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159904D+03 2.203859 5.074572 Vib (V=0) 1 0.389315D+01 0.590301 1.359218 Vib (V=0) 2 0.235176D+01 0.371394 0.855166 Vib (V=0) 3 0.176598D+01 0.246985 0.568703 Vib (V=0) 4 0.154014D+01 0.187559 0.431870 Vib (V=0) 5 0.133066D+01 0.124068 0.285678 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122781D+01 0.089132 0.205234 Vib (V=0) 8 0.121073D+01 0.083046 0.191220 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113172D+01 0.053738 0.123736 Vib (V=0) 11 0.111523D+01 0.047365 0.109063 Vib (V=0) 12 0.108411D+01 0.035073 0.080758 Vib (V=0) 13 0.107186D+01 0.030139 0.069398 Vib (V=0) 14 0.105572D+01 0.023549 0.054223 Vib (V=0) 15 0.105410D+01 0.022880 0.052683 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730957D+06 5.863892 13.502110 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010319 -0.000009787 -0.000004547 2 6 0.000018988 0.000011593 0.000011785 3 6 -0.000001638 -0.000003741 -0.000004724 4 6 0.000000522 -0.000004644 -0.000006060 5 6 0.000003567 -0.000006642 0.000028502 6 6 0.000005751 0.000017873 -0.000012813 7 1 0.000000701 0.000002428 -0.000000759 8 1 0.000001478 -0.000000652 -0.000002721 9 6 -0.000006103 0.000001863 -0.000003739 10 6 0.000006236 0.000001789 0.000005016 11 1 -0.000000443 -0.000000580 -0.000002503 12 1 -0.000003245 -0.000002494 0.000002375 13 16 -0.000019558 -0.000014872 -0.000003560 14 8 0.000022939 0.000004458 -0.000007301 15 8 -0.000017093 0.000001947 -0.000000977 16 1 -0.000000935 0.000001184 -0.000002401 17 1 -0.000001420 0.000001917 -0.000000731 18 1 -0.000000239 -0.000000732 0.000001847 19 1 0.000000811 -0.000000907 0.000003311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028502 RMS 0.000008431 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024477 RMS 0.000003859 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05571 0.05672 0.08164 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09956 0.10556 Eigenvalues --- 0.10640 0.10684 0.13682 0.14406 0.14871 Eigenvalues --- 0.15879 0.16368 0.19899 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32658 0.34454 Eigenvalues --- 0.36092 0.43422 0.48653 0.64705 0.77177 Eigenvalues --- 0.78154 Angle between quadratic step and forces= 60.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007223 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 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R2 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R3 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R4 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R5 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R6 2.73368 0.00001 0.00000 0.00006 0.00006 2.73373 R7 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R8 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R9 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R10 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R11 2.82305 -0.00001 0.00000 -0.00008 -0.00008 2.82298 R12 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R13 3.55429 0.00001 0.00000 0.00015 0.00015 3.55444 R14 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R15 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R16 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R17 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R18 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R19 2.75200 -0.00002 0.00000 -0.00005 -0.00005 2.75194 R20 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 A1 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A2 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A3 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A4 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A5 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A6 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A7 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A8 1.85252 0.00000 0.00000 0.00004 0.00004 1.85256 A9 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A10 1.95362 0.00000 0.00000 0.00002 0.00002 1.95365 A11 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A12 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A13 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A14 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A15 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A16 1.94056 0.00000 0.00000 0.00007 0.00007 1.94064 A17 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A18 1.79848 0.00000 0.00000 -0.00009 -0.00009 1.79838 A19 1.97855 0.00000 0.00000 0.00005 0.00005 1.97860 A20 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A21 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A22 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A23 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A24 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A25 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A26 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A27 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 A28 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A29 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A30 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A31 1.86133 0.00000 0.00000 -0.00002 -0.00002 1.86131 A32 1.68746 0.00000 0.00000 0.00003 0.00003 1.68749 A33 1.94734 0.00000 0.00000 0.00002 0.00002 1.94737 A34 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 D1 0.91329 0.00000 0.00000 -0.00010 -0.00010 0.91319 D2 -3.10949 0.00000 0.00000 -0.00005 -0.00005 -3.10953 D3 -1.09565 -0.00001 0.00000 -0.00014 -0.00014 -1.09579 D4 -2.25702 0.00000 0.00000 -0.00010 -0.00010 -2.25712 D5 0.00339 0.00000 0.00000 -0.00005 -0.00005 0.00335 D6 2.01723 0.00000 0.00000 -0.00014 -0.00014 2.01709 D7 0.00165 0.00000 0.00000 0.00003 0.00003 0.00167 D8 3.10259 0.00000 0.00000 -0.00007 -0.00007 3.10252 D9 -3.10904 0.00000 0.00000 0.00002 0.00002 -3.10901 D10 -0.00809 0.00000 0.00000 -0.00007 -0.00007 -0.00817 D11 -0.94720 0.00000 0.00000 0.00008 0.00008 -0.94712 D12 2.18689 0.00000 0.00000 0.00001 0.00001 2.18690 D13 3.07083 0.00000 0.00000 0.00000 0.00000 3.07082 D14 -0.07828 0.00000 0.00000 -0.00007 -0.00007 -0.07835 D15 1.09412 0.00000 0.00000 0.00002 0.00002 1.09414 D16 -2.05498 0.00000 0.00000 -0.00005 -0.00005 -2.05503 D17 0.92470 0.00000 0.00000 0.00022 0.00022 0.92492 D18 -1.10931 0.00000 0.00000 0.00015 0.00015 -1.10916 D19 3.06605 0.00000 0.00000 0.00017 0.00017 3.06622 D20 0.10878 0.00000 0.00000 0.00000 0.00000 0.10879 D21 -3.02034 0.00000 0.00000 0.00000 0.00000 -3.02035 D22 -3.02501 0.00000 0.00000 0.00008 0.00008 -3.02493 D23 0.12905 0.00000 0.00000 0.00007 0.00007 0.12912 D24 -3.13192 0.00000 0.00000 0.00005 0.00005 -3.13187 D25 0.01055 0.00000 0.00000 -0.00004 -0.00004 0.01050 D26 0.00110 0.00000 0.00000 -0.00003 -0.00003 0.00107 D27 -3.13962 0.00000 0.00000 -0.00012 -0.00012 -3.13974 D28 0.78912 0.00000 0.00000 -0.00008 -0.00008 0.78904 D29 3.04620 0.00000 0.00000 0.00007 0.00007 3.04627 D30 -1.15232 0.00000 0.00000 -0.00001 -0.00001 -1.15234 D31 -2.36460 0.00000 0.00000 -0.00008 -0.00008 -2.36468 D32 -0.10753 0.00000 0.00000 0.00008 0.00008 -0.10745 D33 1.97714 0.00000 0.00000 -0.00001 -0.00001 1.97713 D34 -0.00203 0.00000 0.00000 0.00009 0.00009 -0.00194 D35 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D36 -3.12998 0.00000 0.00000 0.00008 0.00008 -3.12989 D37 0.01954 0.00000 0.00000 0.00000 0.00000 0.01953 D38 -0.88466 0.00000 0.00000 0.00007 0.00007 -0.88459 D39 2.29474 0.00000 0.00000 0.00016 0.00016 2.29490 D40 3.13908 0.00000 0.00000 -0.00007 -0.00007 3.13901 D41 0.03529 0.00000 0.00000 0.00002 0.00002 0.03532 D42 1.04247 0.00000 0.00000 -0.00003 -0.00003 1.04244 D43 -2.06131 0.00000 0.00000 0.00006 0.00006 -2.06125 D44 3.02664 0.00000 0.00000 0.00016 0.00016 3.02680 D45 1.02079 0.00000 0.00000 0.00013 0.00013 1.02091 D46 0.99796 0.00000 0.00000 0.00013 0.00013 0.99809 D47 -1.00790 0.00000 0.00000 0.00010 0.00010 -1.00780 D48 -1.13322 0.00000 0.00000 0.00011 0.00011 -1.13311 D49 -3.13908 0.00000 0.00000 0.00008 0.00008 -3.13900 D50 0.06847 0.00000 0.00000 -0.00019 -0.00019 0.06828 D51 -1.86684 0.00000 0.00000 -0.00019 -0.00019 -1.86703 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-7.267901D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0799 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R5 R(2,8) 1.108 -DE/DX = 0.0 ! ! R6 R(2,15) 1.4466 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,9) 1.3329 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5067 -DE/DX = 0.0 ! ! R10 R(4,10) 1.3359 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1046 -DE/DX = 0.0 ! ! R13 R(5,13) 1.8808 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0838 -DE/DX = 0.0 ! ! R15 R(9,18) 1.0816 -DE/DX = 0.0 ! ! R16 R(9,19) 1.0814 -DE/DX = 0.0 ! ! R17 R(10,16) 1.0808 -DE/DX = 0.0 ! ! R18 R(10,17) 1.0798 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4563 -DE/DX = 0.0 ! ! R20 R(13,15) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1134 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.1182 -DE/DX = 0.0 ! ! A3 A(6,1,7) 125.7454 -DE/DX = 0.0 ! ! A4 A(1,2,3) 108.3785 -DE/DX = 0.0 ! ! A5 A(1,2,8) 114.9652 -DE/DX = 0.0 ! ! A6 A(1,2,15) 109.0028 -DE/DX = 0.0 ! ! A7 A(3,2,8) 114.475 -DE/DX = 0.0 ! ! A8 A(3,2,15) 106.1415 -DE/DX = 0.0 ! ! A9 A(8,2,15) 103.2986 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.9343 -DE/DX = 0.0 ! ! A11 A(2,3,9) 122.4163 -DE/DX = 0.0 ! ! A12 A(4,3,9) 125.6478 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6318 -DE/DX = 0.0 ! ! A14 A(3,4,10) 124.8457 -DE/DX = 0.0 ! ! A15 A(5,4,10) 122.5185 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.1861 -DE/DX = 0.0 ! ! A17 A(4,5,11) 113.6192 -DE/DX = 0.0 ! ! A18 A(4,5,13) 103.0452 -DE/DX = 0.0 ! ! A19 A(6,5,11) 113.3623 -DE/DX = 0.0 ! ! A20 A(6,5,13) 104.3265 -DE/DX = 0.0 ! ! A21 A(11,5,13) 110.3841 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.1358 -DE/DX = 0.0 ! ! A23 A(1,6,12) 125.2338 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.5908 -DE/DX = 0.0 ! ! A25 A(3,9,18) 123.5851 -DE/DX = 0.0 ! ! A26 A(3,9,19) 123.4164 -DE/DX = 0.0 ! ! A27 A(18,9,19) 112.9984 -DE/DX = 0.0 ! ! A28 A(4,10,16) 123.4292 -DE/DX = 0.0 ! ! A29 A(4,10,17) 123.6929 -DE/DX = 0.0 ! ! A30 A(16,10,17) 112.8765 -DE/DX = 0.0 ! ! A31 A(5,13,14) 106.6462 -DE/DX = 0.0 ! ! A32 A(5,13,15) 96.6843 -DE/DX = 0.0 ! ! A33 A(14,13,15) 111.5745 -DE/DX = 0.0 ! ! A34 A(2,15,13) 117.0874 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 52.3277 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -178.1604 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -62.7759 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -129.3175 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.1944 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 115.5789 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0943 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 177.7654 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -178.1348 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -0.4637 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -54.2705 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 125.2994 -DE/DX = 0.0 ! ! D13 D(8,2,3,4) 175.9453 -DE/DX = 0.0 ! ! D14 D(8,2,3,9) -4.4849 -DE/DX = 0.0 ! ! D15 D(15,2,3,4) 62.6885 -DE/DX = 0.0 ! ! D16 D(15,2,3,9) -117.7416 -DE/DX = 0.0 ! ! D17 D(1,2,15,13) 52.9814 -DE/DX = 0.0 ! ! D18 D(3,2,15,13) -63.5586 -DE/DX = 0.0 ! ! D19 D(8,2,15,13) 175.6714 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 6.2328 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) -173.0529 -DE/DX = 0.0 ! ! D22 D(9,3,4,5) -173.3203 -DE/DX = 0.0 ! ! D23 D(9,3,4,10) 7.394 -DE/DX = 0.0 ! ! D24 D(2,3,9,18) -179.446 -DE/DX = 0.0 ! ! D25 D(2,3,9,19) 0.6043 -DE/DX = 0.0 ! ! D26 D(4,3,9,18) 0.0629 -DE/DX = 0.0 ! ! D27 D(4,3,9,19) -179.8868 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 45.2134 -DE/DX = 0.0 ! ! D29 D(3,4,5,11) 174.5344 -DE/DX = 0.0 ! ! D30 D(3,4,5,13) -66.0232 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -135.4818 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -6.1608 -DE/DX = 0.0 ! ! D33 D(10,4,5,13) 113.2816 -DE/DX = 0.0 ! ! D34 D(3,4,10,16) -0.1163 -DE/DX = 0.0 ! ! D35 D(3,4,10,17) -179.6625 -DE/DX = 0.0 ! ! D36 D(5,4,10,16) -179.3344 -DE/DX = 0.0 ! ! D37 D(5,4,10,17) 1.1193 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -50.6873 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) 131.4791 -DE/DX = 0.0 ! ! D40 D(11,5,6,1) 179.8558 -DE/DX = 0.0 ! ! D41 D(11,5,6,12) 2.0221 -DE/DX = 0.0 ! ! D42 D(13,5,6,1) 59.7291 -DE/DX = 0.0 ! ! D43 D(13,5,6,12) -118.1046 -DE/DX = 0.0 ! ! D44 D(4,5,13,14) 173.4137 -DE/DX = 0.0 ! ! D45 D(4,5,13,15) 58.4867 -DE/DX = 0.0 ! ! D46 D(6,5,13,14) 57.1788 -DE/DX = 0.0 ! ! D47 D(6,5,13,15) -57.7482 -DE/DX = 0.0 ! ! D48 D(11,5,13,14) -64.9288 -DE/DX = 0.0 ! ! D49 D(11,5,13,15) -179.8558 -DE/DX = 0.0 ! ! D50 D(5,13,15,2) 3.9229 -DE/DX = 0.0 ! ! 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THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 18 16:49:30 2017.