Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10904. 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 08-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Ex tension\Product Optimisation Non aromatic Xylylene Endo.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 -0.4788 -0.34053 1.71505 C -0.07192 -1.51077 1.19642 C 0.49816 -1.42962 -0.19696 C 1.58966 -0.3574 -0.2167 C 1.10203 0.94291 0.31019 C -0.30427 0.86089 0.84484 H -0.94583 -0.2151 2.685 H -0.14893 -2.4747 1.67728 H 0.80209 -2.40129 -0.63436 H -0.65466 1.797 1.31527 C 1.80535 2.07866 0.31196 H 2.81141 2.15685 -0.07501 C 2.8221 -0.60152 -0.66223 H 3.13818 -1.56313 -1.04297 H 1.4333 3.01274 0.7058 H 3.60924 0.14008 -0.68168 S -1.31979 0.48186 -0.69222 O -2.68459 0.24296 -0.24377 O -0.53361 -0.96654 -1.09913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3431 estimate D2E/DX2 ! ! R2 R(1,6) 1.4937 estimate D2E/DX2 ! ! R3 R(1,7) 1.0838 estimate D2E/DX2 ! ! R4 R(2,3) 1.5077 estimate D2E/DX2 ! ! R5 R(2,8) 1.08 estimate D2E/DX2 ! ! R6 R(3,4) 1.5302 estimate D2E/DX2 ! ! R7 R(3,9) 1.1081 estimate D2E/DX2 ! ! R8 R(3,19) 1.4467 estimate D2E/DX2 ! ! R9 R(4,5) 1.4853 estimate D2E/DX2 ! ! R10 R(4,13) 1.333 estimate D2E/DX2 ! ! R11 R(5,6) 1.5067 estimate D2E/DX2 ! ! R12 R(5,11) 1.3359 estimate D2E/DX2 ! ! R13 R(6,10) 1.1047 estimate D2E/DX2 ! ! R14 R(6,17) 1.8808 estimate D2E/DX2 ! ! R15 R(11,12) 1.0808 estimate D2E/DX2 ! ! R16 R(11,15) 1.0798 estimate D2E/DX2 ! ! R17 R(13,14) 1.0815 estimate D2E/DX2 ! ! R18 R(13,16) 1.0816 estimate D2E/DX2 ! ! R19 R(17,18) 1.4563 estimate D2E/DX2 ! ! R20 R(17,19) 1.6975 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1322 estimate D2E/DX2 ! ! A2 A(2,1,7) 125.2352 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.5972 estimate D2E/DX2 ! ! A4 A(1,2,3) 115.1192 estimate D2E/DX2 ! ! A5 A(1,2,8) 125.7421 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.1118 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.624 estimate D2E/DX2 ! ! A8 A(2,3,9) 114.9177 estimate D2E/DX2 ! ! A9 A(2,3,19) 108.8987 estimate D2E/DX2 ! ! A10 A(4,3,9) 114.4384 estimate D2E/DX2 ! ! A11 A(4,3,19) 106.0455 estimate D2E/DX2 ! ! A12 A(9,3,19) 103.306 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.0043 estimate D2E/DX2 ! ! A14 A(3,4,13) 122.3767 estimate D2E/DX2 ! ! A15 A(5,4,13) 125.619 estimate D2E/DX2 ! ! A16 A(4,5,6) 112.6211 estimate D2E/DX2 ! ! A17 A(4,5,11) 124.8836 estimate D2E/DX2 ! ! A18 A(6,5,11) 122.4926 estimate D2E/DX2 ! ! A19 A(1,6,5) 111.0732 estimate D2E/DX2 ! ! A20 A(1,6,10) 113.3546 estimate D2E/DX2 ! ! A21 A(1,6,17) 104.5323 estimate D2E/DX2 ! ! A22 A(5,6,10) 113.6418 estimate D2E/DX2 ! ! A23 A(5,6,17) 102.9985 estimate D2E/DX2 ! ! A24 A(10,6,17) 110.336 estimate D2E/DX2 ! ! A25 A(5,11,12) 123.4447 estimate D2E/DX2 ! ! A26 A(5,11,15) 123.678 estimate D2E/DX2 ! ! A27 A(12,11,15) 112.8759 estimate D2E/DX2 ! ! A28 A(4,13,14) 123.4155 estimate D2E/DX2 ! ! A29 A(4,13,16) 123.5915 estimate D2E/DX2 ! ! A30 A(14,13,16) 112.993 estimate D2E/DX2 ! ! A31 A(6,17,18) 106.7029 estimate D2E/DX2 ! ! A32 A(6,17,19) 96.7642 estimate D2E/DX2 ! ! A33 A(18,17,19) 111.5849 estimate D2E/DX2 ! ! A34 A(3,19,17) 116.9971 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -178.2873 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 177.5968 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.4905 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -50.692 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9254 estimate D2E/DX2 ! ! D7 D(2,1,6,17) 59.728 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 131.3576 estimate D2E/DX2 ! ! D9 D(7,1,6,10) 1.9749 estimate D2E/DX2 ! ! D10 D(7,1,6,17) -118.2225 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 52.2728 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -178.0885 estimate D2E/DX2 ! ! D13 D(1,2,3,19) -62.7936 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -129.5041 estimate D2E/DX2 ! ! D15 D(8,2,3,9) 0.1346 estimate D2E/DX2 ! ! D16 D(8,2,3,19) 115.4295 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -53.3467 estimate D2E/DX2 ! ! D18 D(2,3,4,13) 126.6381 estimate D2E/DX2 ! ! D19 D(9,3,4,5) 176.75 estimate D2E/DX2 ! ! D20 D(9,3,4,13) -3.2652 estimate D2E/DX2 ! ! D21 D(19,3,4,5) 63.5623 estimate D2E/DX2 ! ! D22 D(19,3,4,13) -116.453 estimate D2E/DX2 ! ! D23 D(2,3,19,17) 53.8101 estimate D2E/DX2 ! ! D24 D(4,3,19,17) -62.9143 estimate D2E/DX2 ! ! D25 D(9,3,19,17) 176.3966 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 4.9755 estimate D2E/DX2 ! ! D27 D(3,4,5,11) -174.4479 estimate D2E/DX2 ! ! D28 D(13,4,5,6) -175.0087 estimate D2E/DX2 ! ! D29 D(13,4,5,11) 5.568 estimate D2E/DX2 ! ! D30 D(3,4,13,14) 0.2875 estimate D2E/DX2 ! ! D31 D(3,4,13,16) -179.7663 estimate D2E/DX2 ! ! D32 D(5,4,13,14) -179.7299 estimate D2E/DX2 ! ! D33 D(5,4,13,16) 0.2163 estimate D2E/DX2 ! ! D34 D(4,5,6,1) 46.0848 estimate D2E/DX2 ! ! D35 D(4,5,6,10) 175.3149 estimate D2E/DX2 ! ! D36 D(4,5,6,17) -65.3186 estimate D2E/DX2 ! ! D37 D(11,5,6,1) -134.4761 estimate D2E/DX2 ! ! D38 D(11,5,6,10) -5.2459 estimate D2E/DX2 ! ! D39 D(11,5,6,17) 114.1205 estimate D2E/DX2 ! ! D40 D(4,5,11,12) -0.096 estimate D2E/DX2 ! ! D41 D(4,5,11,15) -179.6256 estimate D2E/DX2 ! ! D42 D(6,5,11,12) -179.4649 estimate D2E/DX2 ! ! D43 D(6,5,11,15) 1.0055 estimate D2E/DX2 ! ! D44 D(1,6,17,18) 57.8804 estimate D2E/DX2 ! ! D45 D(1,6,17,19) -57.1038 estimate D2E/DX2 ! ! D46 D(5,6,17,18) 174.0513 estimate D2E/DX2 ! ! D47 D(5,6,17,19) 59.0671 estimate D2E/DX2 ! ! D48 D(10,6,17,18) -64.3157 estimate D2E/DX2 ! ! D49 D(10,6,17,19) -179.2999 estimate D2E/DX2 ! ! D50 D(6,17,19,3) 2.9296 estimate D2E/DX2 ! ! D51 D(18,17,19,3) -108.0586 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 -0.478797 -0.340525 1.715048 2 6 0 -0.071916 -1.510774 1.196421 3 6 0 0.498160 -1.429615 -0.196964 4 6 0 1.589658 -0.357404 -0.216698 5 6 0 1.102027 0.942906 0.310191 6 6 0 -0.304269 0.860893 0.844842 7 1 0 -0.945826 -0.215100 2.684997 8 1 0 -0.148929 -2.474695 1.677280 9 1 0 0.802091 -2.401292 -0.634359 10 1 0 -0.654655 1.796998 1.315273 11 6 0 1.805345 2.078659 0.311964 12 1 0 2.811411 2.156852 -0.075014 13 6 0 2.822104 -0.601515 -0.662233 14 1 0 3.138183 -1.563128 -1.042967 15 1 0 1.433300 3.012743 0.705798 16 1 0 3.609242 0.140079 -0.681681 17 16 0 -1.319789 0.481862 -0.692217 18 8 0 -2.684590 0.242962 -0.243766 19 8 0 -0.533606 -0.966542 -1.099127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343134 0.000000 3 C 2.407561 1.507679 0.000000 4 C 2.830271 2.467386 1.530161 0.000000 5 C 2.473828 2.860785 2.500143 1.485329 0.000000 6 C 1.493695 2.408817 2.641151 2.489593 1.506734 7 H 1.083812 2.158321 3.444683 3.856004 3.342811 8 H 2.159843 1.079954 2.241363 3.330579 3.887650 9 H 3.377447 2.215551 1.108082 2.229839 3.487950 10 H 2.181685 3.360813 3.745247 3.467755 2.196724 11 C 3.610873 4.146131 3.778323 2.502081 1.335887 12 H 4.501853 4.835453 4.269514 2.798971 2.131676 13 C 4.076215 3.557625 2.510566 1.333047 2.507889 14 H 4.709984 3.914375 2.775476 2.129418 3.501025 15 H 3.989876 4.792556 4.628608 3.497619 2.133184 16 H 4.763124 4.450113 3.518199 2.131295 2.813266 17 S 2.679275 3.015748 2.684019 3.065186 2.661311 18 O 3.007147 3.460606 3.595776 4.316291 3.890406 19 O 2.883484 2.403932 1.446677 2.378651 2.882267 6 7 8 9 10 6 C 0.000000 7 H 2.226101 0.000000 8 H 3.441400 2.599290 0.000000 9 H 3.748856 4.341978 2.500700 0.000000 10 H 1.104703 2.451421 4.316731 4.852712 0.000000 11 C 2.493468 4.296691 5.139680 4.687431 2.671622 12 H 3.497586 5.230741 5.769348 5.012675 3.751800 13 C 3.766181 5.054756 4.220090 2.705629 4.663823 14 H 4.614128 5.691575 4.363004 2.515314 5.589040 15 H 2.769285 4.471738 5.793030 5.613040 2.491797 16 H 4.262090 5.675325 5.150300 3.786938 4.991395 17 S 1.880823 3.468599 3.965685 3.580265 2.490382 18 O 2.689393 3.436681 4.183976 4.393357 2.994372 19 O 2.677896 3.879972 3.182913 2.014598 3.671666 11 12 13 14 15 11 C 0.000000 12 H 1.080757 0.000000 13 C 3.027572 2.820200 0.000000 14 H 4.107908 3.857715 1.081464 0.000000 15 H 1.079831 1.800391 4.106476 5.186849 0.000000 16 H 2.828333 2.252100 1.081631 1.803701 3.861608 17 S 3.650288 4.500372 4.281341 4.917166 3.992406 18 O 4.882431 5.822154 5.586764 6.148607 5.052759 19 O 4.090858 4.689727 3.403661 3.720363 4.791783 16 17 18 19 16 H 0.000000 17 S 4.940878 0.000000 18 O 6.309887 1.456318 0.000000 19 O 4.308371 1.697508 2.611757 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 -0.543944 -0.103803 1.721472 2 6 0 -0.171468 -1.342945 1.361197 3 6 0 0.399975 -1.460702 -0.029012 4 6 0 1.522114 -0.432152 -0.184840 5 6 0 1.072701 0.939292 0.166404 6 6 0 -0.335096 0.968307 0.702606 7 1 0 -1.006617 0.160484 2.665259 8 1 0 -0.276160 -2.233283 1.963390 9 1 0 0.675349 -2.489488 -0.334977 10 1 0 -0.657920 1.967488 1.045812 11 6 0 1.808679 2.044814 0.022350 12 1 0 2.816382 2.042817 -0.368245 13 6 0 2.746719 -0.767731 -0.590728 14 1 0 3.034558 -1.779502 -0.841788 15 1 0 1.464105 3.032625 0.289807 16 1 0 3.555033 -0.058020 -0.704151 17 16 0 -1.362010 0.421469 -0.775200 18 8 0 -2.732928 0.282563 -0.303868 19 8 0 -0.618404 -1.089701 -0.987207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6584229 0.9800446 0.8654637 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 351.1721378873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340750110012E-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 -1.11418 -1.04111 -1.01076 -0.99246 Alpha occ. eigenvalues -- -0.90444 -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 -0.47420 -0.45595 -0.43667 -0.41088 Alpha occ. eigenvalues -- -0.40035 -0.38619 -0.36642 -0.32417 Alpha virt. eigenvalues -- -0.01186 -0.00303 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 0.19449 Alpha virt. eigenvalues -- 0.19803 0.20258 0.20493 0.20564 0.20890 Alpha virt. eigenvalues -- 0.21121 0.21372 0.21573 0.21762 0.22617 Alpha virt. eigenvalues -- 0.22678 0.23120 0.26578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062050 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.269164 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838062 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.048536 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.909967 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.422854 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845674 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830765 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.818444 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384119 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834983 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.319966 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840984 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838124 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840689 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812822 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659083 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572921 Mulliken charges: 1 1 C -0.062050 2 C -0.269164 3 C 0.161938 4 C -0.048536 5 C 0.090033 6 C -0.422854 7 H 0.154326 8 H 0.169235 9 H 0.149206 10 H 0.181556 11 C -0.384119 12 H 0.165017 13 C -0.319966 14 H 0.159016 15 H 0.161876 16 H 0.159311 17 S 1.187178 18 O -0.659083 19 O -0.572921 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092276 2 C -0.099929 3 C 0.311144 4 C -0.048536 5 C 0.090033 6 C -0.241297 11 C -0.057226 13 C -0.001639 17 S 1.187178 18 O -0.659083 19 O -0.572921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6803 Y= 1.0850 Z= 0.5274 Tot= 3.8730 N-N= 3.511721378873D+02 E-N=-6.303144536332D+02 KE=-3.450134736532D+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 0.000003990 0.000006794 -0.000030505 2 6 -0.000028481 0.000025682 -0.000042042 3 6 -0.000001987 0.000036040 -0.000051218 4 6 0.000118365 -0.000034772 -0.000029001 5 6 0.000030222 0.000008441 -0.000029366 6 6 -0.000000093 0.000019440 -0.000032026 7 1 0.000000523 0.000000897 -0.000002607 8 1 -0.000004240 0.000005090 -0.000006588 9 1 -0.000003515 0.000006167 -0.000004650 10 1 0.000002766 -0.000000162 -0.000003989 11 6 0.000018368 -0.000012382 -0.000039341 12 1 -0.000007141 -0.000003709 0.000000625 13 6 -0.000062318 -0.000022584 0.000145913 14 1 -0.000006991 0.000003801 0.000017385 15 1 0.000003712 -0.000001429 -0.000006231 16 1 -0.000020754 -0.000018129 0.000017871 17 16 -0.000244858 -0.000029803 0.000089422 18 8 0.000185359 -0.000092245 0.000057117 19 8 0.000017073 0.000102863 -0.000050768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244858 RMS 0.000057026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156830 RMS 0.000051594 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 0.04921 0.05116 0.05405 0.06956 Eigenvalues --- 0.08065 0.08120 0.10601 0.11760 0.12435 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 0.29902 Eigenvalues --- 0.31071 0.32000 0.32804 0.33167 0.34149 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.37163 0.51708 0.58137 0.58792 Eigenvalues --- 0.93173 RFO step: Lambda=-1.14770661D-05 EMin= 8.47211312D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00606357 RMS(Int)= 0.00001465 Iteration 2 RMS(Cart)= 0.00002124 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53816 -0.00005 0.00000 0.00008 0.00007 2.53823 R2 2.82267 -0.00005 0.00000 -0.00005 -0.00005 2.82262 R3 2.04811 0.00000 0.00000 -0.00001 -0.00001 2.04810 R4 2.84910 -0.00005 0.00000 -0.00002 -0.00002 2.84908 R5 2.04082 -0.00001 0.00000 -0.00002 -0.00002 2.04080 R6 2.89159 -0.00003 0.00000 -0.00047 -0.00047 2.89112 R7 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09396 R8 2.73382 0.00002 0.00000 0.00013 0.00013 2.73395 R9 2.80686 0.00000 0.00000 -0.00021 -0.00021 2.80666 R10 2.51909 -0.00014 0.00000 -0.00023 -0.00023 2.51886 R11 2.84731 0.00006 0.00000 0.00037 0.00037 2.84768 R12 2.52446 -0.00001 0.00000 -0.00001 -0.00001 2.52445 R13 2.08759 0.00000 0.00000 -0.00001 -0.00001 2.08758 R14 3.55424 -0.00006 0.00000 -0.00045 -0.00045 3.55379 R15 2.04233 -0.00001 0.00000 -0.00002 -0.00002 2.04231 R16 2.04059 0.00000 0.00000 -0.00001 -0.00001 2.04057 R17 2.04367 -0.00001 0.00000 -0.00003 -0.00003 2.04364 R18 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R19 2.75204 -0.00014 0.00000 -0.00015 -0.00015 2.75189 R20 3.20783 -0.00004 0.00000 -0.00014 -0.00014 3.20768 A1 2.02689 0.00001 0.00000 -0.00011 -0.00011 2.02678 A2 2.18577 0.00000 0.00000 0.00002 0.00002 2.18579 A3 2.06991 -0.00001 0.00000 0.00000 0.00000 2.06991 A4 2.00921 0.00002 0.00000 0.00002 0.00001 2.00922 A5 2.19461 -0.00001 0.00000 0.00003 0.00004 2.19465 A6 2.07889 -0.00001 0.00000 0.00002 0.00002 2.07892 A7 1.89585 -0.00005 0.00000 -0.00109 -0.00109 1.89475 A8 2.00569 0.00001 0.00000 0.00019 0.00019 2.00588 A9 1.90064 -0.00007 0.00000 0.00017 0.00017 1.90081 A10 1.99733 -0.00001 0.00000 -0.00011 -0.00011 1.99721 A11 1.85084 0.00012 0.00000 0.00088 0.00088 1.85172 A12 1.80303 0.00000 0.00000 0.00015 0.00015 1.80318 A13 1.95484 0.00002 0.00000 -0.00036 -0.00037 1.95447 A14 2.13588 -0.00004 0.00000 0.00007 0.00007 2.13595 A15 2.19247 0.00002 0.00000 0.00030 0.00030 2.19277 A16 1.96561 -0.00004 0.00000 0.00001 0.00000 1.96561 A17 2.17963 -0.00004 0.00000 -0.00022 -0.00022 2.17941 A18 2.13790 0.00008 0.00000 0.00024 0.00024 2.13814 A19 1.93859 -0.00003 0.00000 0.00027 0.00027 1.93887 A20 1.97841 0.00000 0.00000 0.00013 0.00013 1.97854 A21 1.82443 -0.00010 0.00000 -0.00173 -0.00173 1.82271 A22 1.98342 0.00002 0.00000 0.00005 0.00005 1.98348 A23 1.79766 0.00011 0.00000 0.00133 0.00133 1.79899 A24 1.92573 0.00000 0.00000 -0.00011 -0.00011 1.92561 A25 2.15452 -0.00001 0.00000 -0.00005 -0.00005 2.15447 A26 2.15859 0.00001 0.00000 0.00005 0.00005 2.15864 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97005 A28 2.15401 -0.00001 0.00000 -0.00003 -0.00003 2.15397 A29 2.15708 -0.00001 0.00000 -0.00003 -0.00003 2.15705 A30 1.97210 0.00001 0.00000 0.00007 0.00007 1.97217 A31 1.86232 -0.00009 0.00000 -0.00078 -0.00078 1.86154 A32 1.68885 0.00004 0.00000 -0.00032 -0.00033 1.68852 A33 1.94752 -0.00002 0.00000 -0.00118 -0.00118 1.94634 A34 2.04198 -0.00004 0.00000 0.00016 0.00014 2.04213 D1 -0.00349 0.00002 0.00000 0.00424 0.00424 0.00075 D2 -3.11170 0.00000 0.00000 0.00170 0.00170 -3.11000 D3 3.09965 0.00001 0.00000 0.00161 0.00161 3.10126 D4 -0.00856 -0.00001 0.00000 -0.00094 -0.00094 -0.00950 D5 -0.88474 -0.00003 0.00000 -0.00172 -0.00172 -0.88646 D6 3.14029 -0.00003 0.00000 -0.00215 -0.00215 3.13814 D7 1.04245 0.00003 0.00000 -0.00096 -0.00096 1.04149 D8 2.29262 -0.00002 0.00000 0.00073 0.00073 2.29335 D9 0.03447 -0.00002 0.00000 0.00030 0.00030 0.03477 D10 -2.06337 0.00004 0.00000 0.00149 0.00149 -2.06188 D11 0.91233 0.00002 0.00000 -0.00122 -0.00123 0.91110 D12 -3.10823 -0.00003 0.00000 -0.00219 -0.00219 -3.11042 D13 -1.09596 -0.00006 0.00000 -0.00178 -0.00177 -1.09773 D14 -2.26027 0.00004 0.00000 0.00114 0.00114 -2.25913 D15 0.00235 -0.00001 0.00000 0.00018 0.00018 0.00253 D16 2.01462 -0.00004 0.00000 0.00059 0.00059 2.01522 D17 -0.93108 -0.00006 0.00000 -0.00559 -0.00559 -0.93667 D18 2.21025 -0.00007 0.00000 -0.00784 -0.00784 2.20241 D19 3.08487 -0.00002 0.00000 -0.00480 -0.00480 3.08006 D20 -0.05699 -0.00003 0.00000 -0.00705 -0.00705 -0.06404 D21 1.10937 -0.00010 0.00000 -0.00547 -0.00547 1.10390 D22 -2.03249 -0.00011 0.00000 -0.00772 -0.00772 -2.04021 D23 0.93916 -0.00003 0.00000 -0.00621 -0.00621 0.93295 D24 -1.09806 0.00000 0.00000 -0.00548 -0.00548 -1.10354 D25 3.07870 -0.00005 0.00000 -0.00582 -0.00582 3.07288 D26 0.08684 0.00007 0.00000 0.00800 0.00800 0.09484 D27 -3.04469 0.00005 0.00000 0.00533 0.00534 -3.03935 D28 -3.05448 0.00008 0.00000 0.01034 0.01034 -3.04414 D29 0.09718 0.00006 0.00000 0.00767 0.00767 0.10485 D30 0.00502 -0.00001 0.00000 0.00091 0.00091 0.00593 D31 -3.13751 0.00002 0.00000 0.00173 0.00173 -3.13579 D32 -3.13688 -0.00001 0.00000 -0.00166 -0.00166 -3.13853 D33 0.00378 0.00001 0.00000 -0.00084 -0.00084 0.00294 D34 0.80433 -0.00003 0.00000 -0.00508 -0.00508 0.79925 D35 3.05982 -0.00004 0.00000 -0.00461 -0.00461 3.05521 D36 -1.14003 0.00004 0.00000 -0.00388 -0.00388 -1.14390 D37 -2.34705 -0.00002 0.00000 -0.00249 -0.00249 -2.34954 D38 -0.09156 -0.00002 0.00000 -0.00202 -0.00202 -0.09358 D39 1.99178 0.00006 0.00000 -0.00129 -0.00129 1.99049 D40 -0.00168 0.00001 0.00000 0.00149 0.00149 -0.00018 D41 -3.13506 0.00001 0.00000 0.00135 0.00134 -3.13371 D42 -3.13225 -0.00001 0.00000 -0.00142 -0.00142 -3.13368 D43 0.01755 -0.00001 0.00000 -0.00157 -0.00157 0.01598 D44 1.01020 -0.00011 0.00000 -0.00703 -0.00703 1.00317 D45 -0.99665 -0.00007 0.00000 -0.00542 -0.00542 -1.00207 D46 3.03777 -0.00013 0.00000 -0.00686 -0.00686 3.03091 D47 1.03092 -0.00010 0.00000 -0.00525 -0.00525 1.02566 D48 -1.12252 -0.00005 0.00000 -0.00609 -0.00609 -1.12861 D49 -3.12937 -0.00002 0.00000 -0.00448 -0.00448 -3.13385 D50 0.05113 0.00007 0.00000 0.00809 0.00809 0.05922 D51 -1.88598 0.00016 0.00000 0.00944 0.00944 -1.87654 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.023476 0.001800 NO RMS Displacement 0.006062 0.001200 NO Predicted change in Energy=-5.745362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476447 -0.341125 1.714132 2 6 0 -0.073303 -1.510978 1.191606 3 6 0 0.496665 -1.427099 -0.201651 4 6 0 1.589815 -0.356855 -0.217014 5 6 0 1.101490 0.944190 0.307099 6 6 0 -0.303560 0.861618 0.845477 7 1 0 -0.941556 -0.217189 2.685190 8 1 0 -0.151137 -2.475924 1.670249 9 1 0 0.799556 -2.397946 -0.641583 10 1 0 -0.652642 1.797122 1.318058 11 6 0 1.804349 2.080221 0.306251 12 1 0 2.809826 2.158211 -0.082267 13 6 0 2.824449 -0.603763 -0.654508 14 1 0 3.141081 -1.566426 -1.032068 15 1 0 1.432483 3.014768 0.699134 16 1 0 3.613212 0.136151 -0.669258 17 16 0 -1.325014 0.483375 -0.687549 18 8 0 -2.685662 0.235230 -0.231819 19 8 0 -0.534460 -0.960218 -1.102690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343174 0.000000 3 C 2.407594 1.507669 0.000000 4 C 2.828252 2.466206 1.529914 0.000000 5 C 2.474199 2.861878 2.499530 1.485219 0.000000 6 C 1.493667 2.408742 2.641034 2.489666 1.506929 7 H 1.083808 2.158367 3.444737 3.853587 3.343375 8 H 2.159889 1.079943 2.241359 3.329133 3.889015 9 H 3.377586 2.215666 1.108074 2.229534 3.487268 10 H 2.181747 3.360826 3.745133 3.467662 2.196932 11 C 3.612073 4.148029 3.777472 2.501833 1.335881 12 H 4.502590 4.837162 4.268421 2.798596 2.131634 13 C 4.071283 3.553610 2.510287 1.332924 2.507875 14 H 4.704198 3.908973 2.775237 2.129272 3.500927 15 H 3.992023 4.795029 4.627888 3.497417 2.133200 16 H 4.757484 4.445925 3.517851 2.131130 2.813352 17 S 2.677300 3.012549 2.684123 3.069791 2.662629 18 O 2.999923 3.449609 3.590466 4.316305 3.890447 19 O 2.884637 2.404121 1.446744 2.379289 2.879342 6 7 8 9 10 6 C 0.000000 7 H 2.226074 0.000000 8 H 3.441318 2.599376 0.000000 9 H 3.748729 4.342187 2.500893 0.000000 10 H 1.104698 2.451524 4.316766 4.852594 0.000000 11 C 2.493800 4.298539 5.142264 4.686361 2.672209 12 H 3.497862 5.232037 5.771813 5.011247 3.752329 13 C 3.765865 5.048348 4.214688 2.705449 4.663199 14 H 4.613689 5.683869 4.355273 2.515282 5.588281 15 H 2.769714 4.475045 5.796432 5.612094 2.492684 16 H 4.261670 5.667723 5.144566 3.786697 4.990567 17 S 1.880586 3.466006 3.961647 3.580212 2.490076 18 O 2.688370 3.428634 4.170376 4.387285 2.995796 19 O 2.677267 3.881476 3.183315 2.014766 3.671092 11 12 13 14 15 11 C 0.000000 12 H 1.080746 0.000000 13 C 3.027777 2.820670 0.000000 14 H 4.108039 3.858079 1.081447 0.000000 15 H 1.079824 1.800375 4.106542 5.186878 0.000000 16 H 2.828960 2.253601 1.081590 1.803693 3.861932 17 S 3.651091 4.502038 4.289639 4.926091 3.991821 18 O 4.884025 5.824140 5.589625 6.151203 5.054861 19 O 4.086491 4.685095 3.407375 3.725866 4.787061 16 17 18 19 16 H 0.000000 17 S 4.950452 0.000000 18 O 6.314823 1.456238 0.000000 19 O 4.311969 1.697432 2.610590 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 -0.542842 -0.106292 1.719110 2 6 0 -0.173933 -1.345245 1.354395 3 6 0 0.399209 -1.459328 -0.035409 4 6 0 1.523384 -0.432360 -0.184412 5 6 0 1.073189 0.939305 0.164493 6 6 0 -0.334051 0.968132 0.702714 7 1 0 -1.004768 0.155975 2.663822 8 1 0 -0.280450 -2.237312 1.953685 9 1 0 0.673708 -2.487415 -0.344466 10 1 0 -0.655782 1.966766 1.048516 11 6 0 1.809166 2.044710 0.019604 12 1 0 2.816768 2.042393 -0.371222 13 6 0 2.750519 -0.769709 -0.580672 14 1 0 3.038950 -1.781996 -0.828882 15 1 0 1.464687 3.032725 0.286403 16 1 0 3.560719 -0.061208 -0.687632 17 16 0 -1.365140 0.424185 -0.772949 18 8 0 -2.732812 0.276901 -0.295024 19 8 0 -0.617117 -1.083424 -0.993974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6619151 0.9798785 0.8647461 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 351.2043239220 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Product Optimisation Non aromatic Xylylene Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000715 -0.000006 0.000001 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340828907777E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-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 -0.000146081 -0.000113470 -0.000027621 2 6 0.000161576 0.000046644 0.000131865 3 6 -0.000153865 -0.000110707 -0.000101414 4 6 -0.000007051 0.000041913 -0.000112783 5 6 -0.000016477 0.000026848 0.000241745 6 6 0.000130356 0.000127030 -0.000099721 7 1 0.000022127 -0.000002902 0.000012076 8 1 -0.000025213 0.000000278 -0.000006976 9 1 -0.000031410 -0.000002199 -0.000017886 10 1 0.000045455 0.000006498 0.000003119 11 6 -0.000040655 0.000012810 -0.000061255 12 1 -0.000009557 0.000000376 -0.000022508 13 6 0.000077573 -0.000042281 0.000112686 14 1 -0.000001841 0.000005541 -0.000015338 15 1 -0.000000513 0.000000296 -0.000014055 16 1 -0.000002466 -0.000002061 -0.000002177 17 16 -0.000056660 -0.000094075 -0.000025205 18 8 -0.000027972 -0.000017748 0.000032673 19 8 0.000082673 0.000117209 -0.000027225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241745 RMS 0.000073982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092391 RMS 0.000029902 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= -7.88D-06 DEPred=-5.75D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-02 DXNew= 5.0454D-01 1.0074D-01 Trust test= 1.37D+00 RLast= 3.36D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00412 0.01176 0.01320 0.01447 0.01778 Eigenvalues --- 0.01969 0.02088 0.02937 0.02944 0.02974 Eigenvalues --- 0.03003 0.04927 0.05116 0.05421 0.07138 Eigenvalues --- 0.08046 0.08222 0.10620 0.11727 0.12413 Eigenvalues --- 0.14071 0.15974 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.18163 0.20775 0.21699 Eigenvalues --- 0.24998 0.25032 0.28132 0.29050 0.30033 Eigenvalues --- 0.31335 0.32319 0.32804 0.33168 0.34252 Eigenvalues --- 0.35538 0.35801 0.35819 0.35903 0.36000 Eigenvalues --- 0.36015 0.37182 0.51683 0.58136 0.59101 Eigenvalues --- 0.93463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.80410008D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59372 -0.59372 Iteration 1 RMS(Cart)= 0.00699651 RMS(Int)= 0.00001528 Iteration 2 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53823 -0.00003 0.00004 0.00001 0.00005 2.53828 R2 2.82262 0.00009 -0.00003 0.00051 0.00048 2.82310 R3 2.04810 0.00000 0.00000 0.00001 0.00000 2.04810 R4 2.84908 0.00005 -0.00001 0.00033 0.00031 2.84940 R5 2.04080 0.00000 -0.00001 0.00000 -0.00001 2.04078 R6 2.89112 0.00008 -0.00028 0.00031 0.00003 2.89115 R7 2.09396 0.00000 -0.00001 0.00001 0.00000 2.09395 R8 2.73395 -0.00002 0.00007 0.00001 0.00008 2.73403 R9 2.80666 0.00006 -0.00012 0.00032 0.00019 2.80685 R10 2.51886 0.00004 -0.00014 0.00017 0.00003 2.51889 R11 2.84768 -0.00009 0.00022 -0.00034 -0.00012 2.84756 R12 2.52445 -0.00002 -0.00001 -0.00004 -0.00005 2.52440 R13 2.08758 -0.00001 0.00000 -0.00003 -0.00004 2.08754 R14 3.55379 0.00005 -0.00027 0.00017 -0.00010 3.55369 R15 2.04231 0.00000 -0.00001 0.00000 -0.00001 2.04230 R16 2.04057 0.00000 -0.00001 -0.00002 -0.00003 2.04055 R17 2.04364 0.00000 -0.00002 0.00001 -0.00001 2.04363 R18 2.04391 0.00000 -0.00005 0.00000 -0.00004 2.04387 R19 2.75189 0.00004 -0.00009 0.00010 0.00001 2.75190 R20 3.20768 -0.00004 -0.00009 -0.00023 -0.00031 3.20737 A1 2.02678 0.00000 -0.00007 0.00002 -0.00005 2.02672 A2 2.18579 -0.00001 0.00001 -0.00004 -0.00003 2.18576 A3 2.06991 0.00001 0.00000 0.00009 0.00009 2.07000 A4 2.00922 0.00000 0.00001 -0.00002 -0.00002 2.00920 A5 2.19465 -0.00001 0.00002 -0.00007 -0.00004 2.19460 A6 2.07892 0.00000 0.00001 0.00004 0.00006 2.07897 A7 1.89475 -0.00006 -0.00065 -0.00129 -0.00194 1.89282 A8 2.00588 0.00001 0.00011 0.00021 0.00032 2.00621 A9 1.90081 0.00003 0.00010 0.00108 0.00118 1.90199 A10 1.99721 0.00002 -0.00007 0.00038 0.00032 1.99753 A11 1.85172 0.00001 0.00052 -0.00004 0.00048 1.85221 A12 1.80318 -0.00001 0.00009 -0.00022 -0.00012 1.80306 A13 1.95447 0.00000 -0.00022 -0.00025 -0.00049 1.95398 A14 2.13595 0.00000 0.00004 0.00017 0.00022 2.13617 A15 2.19277 0.00000 0.00018 0.00007 0.00026 2.19302 A16 1.96561 0.00000 0.00000 0.00013 0.00012 1.96573 A17 2.17941 0.00000 -0.00013 -0.00005 -0.00018 2.17924 A18 2.13814 0.00001 0.00014 -0.00011 0.00004 2.13818 A19 1.93887 0.00000 0.00016 0.00037 0.00054 1.93940 A20 1.97854 0.00002 0.00008 0.00028 0.00035 1.97889 A21 1.82271 -0.00005 -0.00103 -0.00088 -0.00190 1.82080 A22 1.98348 -0.00003 0.00003 -0.00048 -0.00044 1.98303 A23 1.79899 0.00004 0.00079 0.00044 0.00123 1.80021 A24 1.92561 0.00002 -0.00007 0.00024 0.00018 1.92579 A25 2.15447 -0.00001 -0.00003 -0.00008 -0.00010 2.15436 A26 2.15864 0.00001 0.00003 0.00007 0.00010 2.15874 A27 1.97005 0.00000 0.00000 0.00002 0.00002 1.97007 A28 2.15397 0.00000 -0.00002 0.00004 0.00002 2.15399 A29 2.15705 0.00000 -0.00002 0.00000 -0.00002 2.15703 A30 1.97217 0.00000 0.00004 -0.00004 0.00000 1.97217 A31 1.86154 0.00000 -0.00046 0.00009 -0.00037 1.86116 A32 1.68852 0.00002 -0.00020 -0.00029 -0.00051 1.68802 A33 1.94634 0.00001 -0.00070 0.00018 -0.00052 1.94582 A34 2.04213 0.00001 0.00008 0.00045 0.00051 2.04264 D1 0.00075 -0.00005 0.00252 -0.00166 0.00086 0.00161 D2 -3.11000 0.00000 0.00101 0.00030 0.00131 -3.10870 D3 3.10126 -0.00002 0.00096 0.00011 0.00106 3.10232 D4 -0.00950 0.00002 -0.00056 0.00207 0.00151 -0.00799 D5 -0.88646 -0.00001 -0.00102 0.00139 0.00037 -0.88609 D6 3.13814 0.00001 -0.00127 0.00149 0.00022 3.13836 D7 1.04149 0.00002 -0.00057 0.00161 0.00104 1.04253 D8 2.29335 -0.00003 0.00043 -0.00025 0.00018 2.29353 D9 0.03477 -0.00001 0.00018 -0.00015 0.00003 0.03480 D10 -2.06188 -0.00001 0.00089 -0.00003 0.00085 -2.06103 D11 0.91110 0.00004 -0.00073 0.00201 0.00128 0.91238 D12 -3.11042 0.00002 -0.00130 0.00158 0.00028 -3.11014 D13 -1.09773 0.00004 -0.00105 0.00217 0.00112 -1.09661 D14 -2.25913 -0.00001 0.00068 0.00018 0.00086 -2.25828 D15 0.00253 -0.00002 0.00010 -0.00025 -0.00014 0.00238 D16 2.01522 0.00000 0.00035 0.00034 0.00070 2.01592 D17 -0.93667 -0.00004 -0.00332 -0.00263 -0.00594 -0.94261 D18 2.20241 -0.00005 -0.00465 -0.00515 -0.00980 2.19262 D19 3.08006 -0.00002 -0.00285 -0.00211 -0.00496 3.07510 D20 -0.06404 -0.00003 -0.00419 -0.00463 -0.00881 -0.07285 D21 1.10390 -0.00003 -0.00325 -0.00202 -0.00527 1.09862 D22 -2.04021 -0.00004 -0.00458 -0.00454 -0.00913 -2.04933 D23 0.93295 -0.00005 -0.00369 -0.00297 -0.00666 0.92629 D24 -1.10354 0.00000 -0.00325 -0.00199 -0.00524 -1.10878 D25 3.07288 -0.00003 -0.00345 -0.00231 -0.00576 3.06713 D26 0.09484 0.00002 0.00475 0.00276 0.00751 0.10234 D27 -3.03935 0.00006 0.00317 0.00670 0.00987 -3.02948 D28 -3.04414 0.00003 0.00614 0.00537 0.01151 -3.03263 D29 0.10485 0.00007 0.00455 0.00932 0.01388 0.11873 D30 0.00593 0.00002 0.00054 0.00226 0.00280 0.00873 D31 -3.13579 0.00000 0.00103 0.00124 0.00227 -3.13352 D32 -3.13853 0.00001 -0.00098 -0.00062 -0.00160 -3.14013 D33 0.00294 -0.00001 -0.00050 -0.00163 -0.00213 0.00081 D34 0.79925 0.00000 -0.00301 -0.00202 -0.00503 0.79422 D35 3.05521 0.00000 -0.00274 -0.00172 -0.00445 3.05076 D36 -1.14390 0.00003 -0.00230 -0.00139 -0.00369 -1.14759 D37 -2.34954 -0.00004 -0.00148 -0.00586 -0.00734 -2.35687 D38 -0.09358 -0.00004 -0.00120 -0.00555 -0.00675 -0.10034 D39 1.99049 -0.00001 -0.00077 -0.00523 -0.00599 1.98450 D40 -0.00018 0.00000 0.00089 -0.00106 -0.00018 -0.00036 D41 -3.13371 -0.00003 0.00080 -0.00273 -0.00193 -3.13564 D42 -3.13368 0.00004 -0.00084 0.00326 0.00241 -3.13126 D43 0.01598 0.00001 -0.00093 0.00159 0.00066 0.01664 D44 1.00317 -0.00001 -0.00417 -0.00197 -0.00614 0.99703 D45 -1.00207 -0.00003 -0.00322 -0.00207 -0.00529 -1.00736 D46 3.03091 -0.00001 -0.00407 -0.00172 -0.00580 3.02511 D47 1.02566 -0.00003 -0.00312 -0.00182 -0.00494 1.02072 D48 -1.12861 -0.00001 -0.00361 -0.00191 -0.00552 -1.13413 D49 -3.13385 -0.00003 -0.00266 -0.00200 -0.00466 -3.13852 D50 0.05922 0.00006 0.00480 0.00304 0.00784 0.06706 D51 -1.87654 0.00005 0.00560 0.00303 0.00864 -1.86791 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.028872 0.001800 NO RMS Displacement 0.006995 0.001200 NO Predicted change in Energy=-3.398121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474768 -0.343045 1.713440 2 6 0 -0.073730 -1.511924 1.187061 3 6 0 0.494869 -1.424695 -0.206730 4 6 0 1.590202 -0.356601 -0.216857 5 6 0 1.101497 0.944957 0.305915 6 6 0 -0.302248 0.861986 0.847450 7 1 0 -0.937794 -0.221238 2.685763 8 1 0 -0.152681 -2.478178 1.662858 9 1 0 0.795854 -2.394504 -0.650244 10 1 0 -0.649214 1.796818 1.322862 11 6 0 1.802284 2.082217 0.299024 12 1 0 2.806016 2.160812 -0.093844 13 6 0 2.827478 -0.606629 -0.645069 14 1 0 3.144430 -1.569976 -1.020590 15 1 0 1.429846 3.017584 0.689371 16 1 0 3.618131 0.131325 -0.653980 17 16 0 -1.329307 0.486399 -0.682416 18 8 0 -2.686576 0.230520 -0.220905 19 8 0 -0.535144 -0.952464 -1.106321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343200 0.000000 3 C 2.407741 1.507835 0.000000 4 C 2.826717 2.464635 1.529929 0.000000 5 C 2.474810 2.862489 2.499211 1.485320 0.000000 6 C 1.493921 2.408943 2.641137 2.489793 1.506866 7 H 1.083809 2.158376 3.444902 3.851531 3.344009 8 H 2.159882 1.079936 2.241540 3.327470 3.890001 9 H 3.377864 2.216035 1.108073 2.229767 3.487070 10 H 2.182200 3.361160 3.745227 3.467410 2.196551 11 C 3.614891 4.150409 3.776713 2.501789 1.335856 12 H 4.505454 4.839695 4.267319 2.798340 2.131548 13 C 4.066555 3.548699 2.510466 1.332941 2.508146 14 H 4.698817 3.903031 2.775545 2.129294 3.501154 15 H 3.996260 4.798425 4.627205 3.497440 2.133222 16 H 4.752002 4.440668 3.517954 2.131114 2.813688 17 S 2.675507 3.010766 2.684432 3.074236 2.663809 18 O 2.993787 3.441722 3.586298 4.316892 3.890689 19 O 2.885497 2.405307 1.446788 2.379768 2.876319 6 7 8 9 10 6 C 0.000000 7 H 2.226362 0.000000 8 H 3.441504 2.599330 0.000000 9 H 3.748818 4.342530 2.501432 0.000000 10 H 1.104678 2.452209 4.317144 4.852684 0.000000 11 C 2.493751 4.302379 5.145788 4.685621 2.671992 12 H 3.497755 5.236076 5.775822 5.010113 3.752088 13 C 3.765584 5.041849 4.208393 2.706293 4.662263 14 H 4.613416 5.676329 4.347030 2.516508 5.587379 15 H 2.769791 4.481213 5.801333 5.611346 2.492804 16 H 4.261165 5.659915 5.137730 3.787489 4.989189 17 S 1.880534 3.463909 3.958973 3.580075 2.490154 18 O 2.687965 3.422141 4.160076 4.382054 2.997891 19 O 2.676508 3.882876 3.184718 2.014706 3.670490 11 12 13 14 15 11 C 0.000000 12 H 1.080740 0.000000 13 C 3.028568 2.821885 0.000000 14 H 4.108680 3.859036 1.081440 0.000000 15 H 1.079811 1.800368 4.107191 5.187434 0.000000 16 H 2.830459 2.256568 1.081567 1.803669 3.863117 17 S 3.649209 4.500108 4.298251 4.935318 3.987684 18 O 4.883542 5.823293 5.593347 6.154829 5.053837 19 O 4.080179 4.677708 3.411684 3.732016 4.779851 16 17 18 19 16 H 0.000000 17 S 4.960245 0.000000 18 O 6.320343 1.456244 0.000000 19 O 4.316122 1.697267 2.609995 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 -0.542213 -0.114384 1.716870 2 6 0 -0.173910 -1.351484 1.345221 3 6 0 0.399519 -1.457999 -0.045247 4 6 0 1.525064 -0.431180 -0.184796 5 6 0 1.072945 0.939488 0.165966 6 6 0 -0.333596 0.965597 0.705970 7 1 0 -1.003341 0.142902 2.663341 8 1 0 -0.281429 -2.246895 1.939307 9 1 0 0.673369 -2.484373 -0.360502 10 1 0 -0.654470 1.962640 1.057050 11 6 0 1.806087 2.046433 0.018695 12 1 0 2.812381 2.046150 -0.375476 13 6 0 2.755443 -0.768374 -0.571062 14 1 0 3.045314 -1.780160 -0.819607 15 1 0 1.459923 3.033925 0.285193 16 1 0 3.566959 -0.060137 -0.669191 17 16 0 -1.368193 0.427962 -0.769484 18 8 0 -2.733092 0.271161 -0.286668 19 8 0 -0.614864 -1.074915 -1.003092 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6647506 0.9797849 0.8640483 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 351.2227222409 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Product Optimisation Non aromatic Xylylene Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001799 -0.000013 -0.000422 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340868399641E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-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 -0.000022452 -0.000049625 -0.000017414 2 6 0.000026802 0.000052597 0.000018906 3 6 -0.000108119 -0.000070280 -0.000072786 4 6 0.000050775 0.000020626 0.000009116 5 6 -0.000074724 -0.000022800 0.000052801 6 6 0.000081272 0.000009319 0.000038043 7 1 0.000008029 0.000004152 -0.000007050 8 1 0.000011399 0.000002904 0.000000635 9 1 -0.000033446 0.000015533 -0.000003582 10 1 0.000027435 -0.000014963 0.000029640 11 6 -0.000053935 0.000050727 -0.000135551 12 1 0.000014339 -0.000007928 0.000020232 13 6 -0.000012363 0.000009314 0.000039886 14 1 -0.000007244 0.000010086 -0.000015118 15 1 0.000019597 -0.000010106 0.000033162 16 1 0.000002197 0.000001680 0.000009027 17 16 0.000075912 -0.000111270 -0.000098069 18 8 -0.000100007 0.000043076 0.000012615 19 8 0.000094536 0.000066957 0.000085507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135551 RMS 0.000049839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100631 RMS 0.000025633 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= -3.95D-06 DEPred=-3.40D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 5.0454D-01 1.1580D-01 Trust test= 1.16D+00 RLast= 3.86D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00300 0.01175 0.01321 0.01557 0.01789 Eigenvalues --- 0.02028 0.02093 0.02938 0.02970 0.02999 Eigenvalues --- 0.03060 0.04936 0.05117 0.05434 0.07325 Eigenvalues --- 0.08082 0.08218 0.10616 0.11809 0.12525 Eigenvalues --- 0.14157 0.15975 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16004 0.18120 0.20767 0.21816 Eigenvalues --- 0.25002 0.25067 0.28106 0.29073 0.30094 Eigenvalues --- 0.31343 0.32315 0.32811 0.33168 0.34402 Eigenvalues --- 0.35540 0.35802 0.35819 0.35904 0.36000 Eigenvalues --- 0.36014 0.37378 0.51664 0.58148 0.59105 Eigenvalues --- 0.93676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.00467875D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19321 -0.19446 0.00125 Iteration 1 RMS(Cart)= 0.00277606 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53828 -0.00003 0.00001 -0.00009 -0.00008 2.53820 R2 2.82310 0.00000 0.00009 0.00002 0.00011 2.82321 R3 2.04810 -0.00001 0.00000 -0.00003 -0.00003 2.04807 R4 2.84940 0.00000 0.00006 -0.00014 -0.00008 2.84931 R5 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R6 2.89115 0.00003 0.00001 0.00013 0.00014 2.89129 R7 2.09395 -0.00002 0.00000 -0.00008 -0.00008 2.09388 R8 2.73403 -0.00010 0.00002 -0.00022 -0.00021 2.73383 R9 2.80685 -0.00003 0.00004 -0.00006 -0.00002 2.80683 R10 2.51889 -0.00003 0.00001 -0.00010 -0.00009 2.51880 R11 2.84756 -0.00008 -0.00002 -0.00023 -0.00025 2.84731 R12 2.52440 0.00002 -0.00001 0.00004 0.00003 2.52443 R13 2.08754 -0.00001 -0.00001 -0.00003 -0.00004 2.08750 R14 3.55369 0.00006 -0.00002 0.00014 0.00012 3.55382 R15 2.04230 0.00001 0.00000 0.00001 0.00001 2.04232 R16 2.04055 0.00000 0.00000 -0.00001 -0.00002 2.04053 R17 2.04363 -0.00001 0.00000 -0.00002 -0.00003 2.04360 R18 2.04387 0.00000 -0.00001 0.00000 -0.00001 2.04386 R19 2.75190 0.00009 0.00000 0.00009 0.00009 2.75199 R20 3.20737 -0.00005 -0.00006 -0.00018 -0.00024 3.20713 A1 2.02672 -0.00001 -0.00001 0.00010 0.00009 2.02681 A2 2.18576 0.00001 -0.00001 -0.00001 -0.00001 2.18575 A3 2.07000 0.00000 0.00002 -0.00009 -0.00007 2.06993 A4 2.00920 0.00001 0.00000 -0.00002 -0.00002 2.00917 A5 2.19460 0.00000 -0.00001 0.00004 0.00003 2.19464 A6 2.07897 -0.00001 0.00001 -0.00001 0.00000 2.07897 A7 1.89282 -0.00002 -0.00037 -0.00046 -0.00083 1.89199 A8 2.00621 0.00000 0.00006 0.00009 0.00015 2.00636 A9 1.90199 0.00003 0.00023 0.00015 0.00038 1.90237 A10 1.99753 0.00002 0.00006 0.00028 0.00034 1.99787 A11 1.85221 -0.00003 0.00009 0.00007 0.00017 1.85237 A12 1.80306 0.00000 -0.00002 -0.00011 -0.00013 1.80293 A13 1.95398 -0.00001 -0.00009 -0.00007 -0.00016 1.95381 A14 2.13617 0.00004 0.00004 0.00016 0.00020 2.13637 A15 2.19302 -0.00002 0.00005 -0.00009 -0.00004 2.19298 A16 1.96573 0.00001 0.00002 0.00000 0.00002 1.96574 A17 2.17924 -0.00002 -0.00003 -0.00009 -0.00012 2.17911 A18 2.13818 0.00001 0.00001 0.00009 0.00009 2.13827 A19 1.93940 0.00002 0.00010 0.00036 0.00046 1.93986 A20 1.97889 0.00000 0.00007 -0.00011 -0.00005 1.97885 A21 1.82080 0.00001 -0.00037 0.00008 -0.00029 1.82052 A22 1.98303 -0.00002 -0.00009 -0.00005 -0.00013 1.98290 A23 1.80021 -0.00004 0.00024 -0.00064 -0.00040 1.79981 A24 1.92579 0.00002 0.00003 0.00033 0.00036 1.92616 A25 2.15436 -0.00001 -0.00002 -0.00005 -0.00007 2.15429 A26 2.15874 0.00001 0.00002 0.00005 0.00007 2.15881 A27 1.97007 0.00000 0.00000 -0.00001 -0.00001 1.97006 A28 2.15399 0.00000 0.00000 0.00000 0.00001 2.15400 A29 2.15703 0.00000 0.00000 -0.00003 -0.00004 2.15699 A30 1.97217 0.00000 0.00000 0.00003 0.00003 1.97220 A31 1.86116 0.00002 -0.00007 0.00019 0.00012 1.86128 A32 1.68802 -0.00003 -0.00010 -0.00020 -0.00030 1.68771 A33 1.94582 0.00004 -0.00010 0.00062 0.00052 1.94634 A34 2.04264 0.00004 0.00010 0.00033 0.00043 2.04307 D1 0.00161 -0.00001 0.00016 0.00031 0.00047 0.00208 D2 -3.10870 -0.00001 0.00025 -0.00025 0.00000 -3.10869 D3 3.10232 -0.00001 0.00020 0.00037 0.00057 3.10289 D4 -0.00799 0.00000 0.00029 -0.00019 0.00010 -0.00788 D5 -0.88609 0.00001 0.00007 0.00027 0.00035 -0.88574 D6 3.13836 0.00001 0.00004 0.00012 0.00017 3.13853 D7 1.04253 -0.00002 0.00020 -0.00027 -0.00007 1.04246 D8 2.29353 0.00000 0.00003 0.00022 0.00026 2.29379 D9 0.03480 0.00001 0.00000 0.00007 0.00007 0.03487 D10 -2.06103 -0.00002 0.00016 -0.00032 -0.00016 -2.06119 D11 0.91238 0.00000 0.00025 0.00007 0.00032 0.91271 D12 -3.11014 0.00001 0.00006 0.00013 0.00019 -3.10996 D13 -1.09661 0.00003 0.00022 0.00015 0.00037 -1.09624 D14 -2.25828 -0.00001 0.00016 0.00059 0.00076 -2.25752 D15 0.00238 0.00001 -0.00003 0.00065 0.00062 0.00300 D16 2.01592 0.00002 0.00013 0.00067 0.00080 2.01672 D17 -0.94261 -0.00001 -0.00114 -0.00165 -0.00279 -0.94540 D18 2.19262 0.00000 -0.00188 -0.00154 -0.00342 2.18920 D19 3.07510 -0.00001 -0.00095 -0.00160 -0.00255 3.07255 D20 -0.07285 -0.00001 -0.00169 -0.00149 -0.00318 -0.07604 D21 1.09862 0.00000 -0.00101 -0.00166 -0.00267 1.09595 D22 -2.04933 0.00001 -0.00175 -0.00155 -0.00330 -2.05263 D23 0.92629 -0.00003 -0.00128 -0.00054 -0.00182 0.92447 D24 -1.10878 0.00000 -0.00101 -0.00013 -0.00113 -1.10991 D25 3.06713 -0.00001 -0.00111 -0.00042 -0.00153 3.06560 D26 0.10234 0.00002 0.00144 0.00237 0.00381 0.10616 D27 -3.02948 0.00003 0.00190 0.00298 0.00488 -3.02460 D28 -3.03263 0.00002 0.00221 0.00225 0.00446 -3.02817 D29 0.11873 0.00002 0.00267 0.00286 0.00553 0.12426 D30 0.00873 0.00001 0.00054 0.00045 0.00099 0.00972 D31 -3.13352 0.00000 0.00044 0.00028 0.00072 -3.13280 D32 -3.14013 0.00002 -0.00031 0.00058 0.00028 -3.13986 D33 0.00081 0.00001 -0.00041 0.00041 0.00000 0.00081 D34 0.79422 -0.00002 -0.00097 -0.00184 -0.00281 0.79141 D35 3.05076 -0.00002 -0.00085 -0.00173 -0.00258 3.04818 D36 -1.14759 -0.00002 -0.00071 -0.00176 -0.00246 -1.15006 D37 -2.35687 -0.00002 -0.00141 -0.00244 -0.00386 -2.36073 D38 -0.10034 -0.00002 -0.00130 -0.00232 -0.00363 -0.10396 D39 1.98450 -0.00003 -0.00116 -0.00235 -0.00351 1.98099 D40 -0.00036 -0.00002 -0.00004 -0.00125 -0.00129 -0.00165 D41 -3.13564 0.00003 -0.00037 0.00100 0.00063 -3.13501 D42 -3.13126 -0.00002 0.00047 -0.00058 -0.00011 -3.13138 D43 0.01664 0.00004 0.00013 0.00168 0.00181 0.01844 D44 0.99703 0.00004 -0.00118 0.00054 -0.00063 0.99639 D45 -1.00736 0.00001 -0.00101 -0.00010 -0.00111 -1.00847 D46 3.02511 0.00006 -0.00111 0.00071 -0.00040 3.02471 D47 1.02072 0.00002 -0.00095 0.00007 -0.00087 1.01985 D48 -1.13413 0.00003 -0.00106 0.00046 -0.00060 -1.13473 D49 -3.13852 -0.00001 -0.00090 -0.00018 -0.00108 -3.13959 D50 0.06706 0.00001 0.00150 0.00051 0.00201 0.06907 D51 -1.86791 -0.00001 0.00166 0.00022 0.00188 -1.86603 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.011794 0.001800 NO RMS Displacement 0.002776 0.001200 NO Predicted change in Energy=-6.139221D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473958 -0.344250 1.713419 2 6 0 -0.073889 -1.512693 1.185438 3 6 0 0.494192 -1.424057 -0.208429 4 6 0 1.590364 -0.356699 -0.216296 5 6 0 1.101277 0.945128 0.305421 6 6 0 -0.301635 0.861785 0.848688 7 1 0 -0.936057 -0.223317 2.686274 8 1 0 -0.152883 -2.479446 1.660194 9 1 0 0.794254 -2.393396 -0.653490 10 1 0 -0.647672 1.796178 1.325593 11 6 0 1.800869 2.083115 0.295140 12 1 0 2.804107 2.161771 -0.098994 13 6 0 2.828569 -0.607560 -0.641168 14 1 0 3.145753 -1.570980 -1.016267 15 1 0 1.428581 3.018638 0.685230 16 1 0 3.619775 0.129819 -0.647738 17 16 0 -1.330182 0.487908 -0.680679 18 8 0 -2.687012 0.231042 -0.218276 19 8 0 -0.535310 -0.949621 -1.107271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343160 0.000000 3 C 2.407654 1.507792 0.000000 4 C 2.825842 2.463924 1.530002 0.000000 5 C 2.475140 2.862923 2.499125 1.485310 0.000000 6 C 1.493980 2.409028 2.641194 2.489689 1.506734 7 H 1.083793 2.158317 3.444807 3.850391 3.344317 8 H 2.159857 1.079928 2.241497 3.326587 3.890505 9 H 3.377812 2.216069 1.108032 2.230037 3.487049 10 H 2.182205 3.361175 3.745262 3.467146 2.196329 11 C 3.616415 4.151769 3.776406 2.501714 1.335871 12 H 4.506739 4.840900 4.266831 2.798146 2.131526 13 C 4.064493 3.546832 2.510627 1.332892 2.508069 14 H 4.696633 3.900897 2.775782 2.129241 3.501077 15 H 3.998230 4.800061 4.627012 3.497402 2.133267 16 H 4.749574 4.438641 3.518067 2.131045 2.813552 17 S 2.675315 3.010493 2.684579 3.075484 2.663350 18 O 2.993328 3.440849 3.586016 4.317568 3.890413 19 O 2.885572 2.405509 1.446679 2.379891 2.874749 6 7 8 9 10 6 C 0.000000 7 H 2.226356 0.000000 8 H 3.441583 2.599292 0.000000 9 H 3.748827 4.342492 2.501521 0.000000 10 H 1.104659 2.452138 4.317144 4.852674 0.000000 11 C 2.493710 4.304407 5.147571 4.685330 2.671988 12 H 3.497671 5.237862 5.777494 5.009643 3.752051 13 C 3.765212 5.039040 4.205863 2.706991 4.661583 14 H 4.613121 5.673287 4.343934 2.517444 5.586782 15 H 2.769906 4.483967 5.803491 5.611118 2.493050 16 H 4.260578 5.656496 5.134956 3.788168 4.988175 17 S 1.880600 3.463747 3.958650 3.579927 2.490485 18 O 2.688173 3.421797 4.158991 4.381358 2.998681 19 O 2.676110 3.883181 3.185197 2.014483 3.670267 11 12 13 14 15 11 C 0.000000 12 H 1.080747 0.000000 13 C 3.028625 2.822011 0.000000 14 H 4.108639 3.858956 1.081427 0.000000 15 H 1.079802 1.800361 4.107141 5.187328 0.000000 16 H 2.830690 2.257269 1.081563 1.803671 3.863083 17 S 3.646970 4.498058 4.300793 4.938182 3.985107 18 O 4.882095 5.821884 5.594974 6.156722 5.052239 19 O 4.077006 4.674301 3.413201 3.734247 4.776714 16 17 18 19 16 H 0.000000 17 S 4.963002 0.000000 18 O 6.322203 1.456291 0.000000 19 O 4.317533 1.697142 2.610383 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 -0.541518 -0.120241 1.716385 2 6 0 -0.173088 -1.355975 1.340485 3 6 0 0.400231 -1.457613 -0.050346 4 6 0 1.525783 -0.430053 -0.185104 5 6 0 1.072108 0.939630 0.167449 6 6 0 -0.333745 0.963253 0.708990 7 1 0 -1.002145 0.133796 2.663959 8 1 0 -0.280054 -2.253381 1.931641 9 1 0 0.674072 -2.482783 -0.369365 10 1 0 -0.654587 1.958999 1.063703 11 6 0 1.803212 2.047817 0.019263 12 1 0 2.809097 2.049121 -0.375969 13 6 0 2.757412 -0.765846 -0.568425 14 1 0 3.048384 -1.776883 -0.818671 15 1 0 1.456347 3.034568 0.287553 16 1 0 3.568904 -0.057033 -0.662458 17 16 0 -1.369047 0.429772 -0.767561 18 8 0 -2.733506 0.269939 -0.284354 19 8 0 -0.613698 -1.071014 -1.007095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654236 0.9798793 0.8638775 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 351.2295331376 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Product Optimisation Non aromatic Xylylene Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001227 -0.000029 -0.000338 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340876441435E-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 -0.000019895 0.000025909 -0.000002408 2 6 0.000017282 -0.000000567 0.000029176 3 6 -0.000036566 -0.000030772 -0.000054006 4 6 0.000006316 -0.000001835 -0.000025371 5 6 -0.000023730 0.000001793 0.000012920 6 6 0.000007640 -0.000019837 0.000077923 7 1 -0.000005576 0.000005378 -0.000001657 8 1 0.000003999 -0.000003217 0.000004717 9 1 -0.000004195 0.000009023 -0.000004430 10 1 0.000004573 -0.000013167 0.000025204 11 6 0.000003355 0.000009424 0.000001652 12 1 -0.000003549 0.000003765 -0.000019252 13 6 0.000016646 -0.000001379 -0.000005108 14 1 0.000000758 0.000001560 -0.000004083 15 1 -0.000001969 0.000000438 -0.000010985 16 1 0.000008169 0.000001381 0.000009232 17 16 0.000033551 -0.000076655 -0.000088663 18 8 -0.000033940 0.000040527 0.000000631 19 8 0.000027132 0.000048233 0.000054509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088663 RMS 0.000026892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056988 RMS 0.000016480 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= -8.04D-07 DEPred=-6.14D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.53D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00233 0.01177 0.01324 0.01475 0.01773 Eigenvalues --- 0.01990 0.02111 0.02930 0.02961 0.02999 Eigenvalues --- 0.03478 0.04937 0.05121 0.05347 0.07044 Eigenvalues --- 0.08083 0.08177 0.10612 0.11780 0.12537 Eigenvalues --- 0.14161 0.15971 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16006 0.17970 0.21025 0.21558 Eigenvalues --- 0.24946 0.25040 0.28052 0.29034 0.30760 Eigenvalues --- 0.31248 0.32018 0.32808 0.33168 0.34251 Eigenvalues --- 0.35546 0.35804 0.35823 0.35903 0.36007 Eigenvalues --- 0.36014 0.37148 0.51982 0.58137 0.59394 Eigenvalues --- 0.93445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.49106262D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.46168 -0.33488 -0.31426 0.18746 Iteration 1 RMS(Cart)= 0.00207874 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53820 0.00002 -0.00004 0.00004 0.00000 2.53820 R2 2.82321 -0.00002 0.00012 -0.00018 -0.00006 2.82316 R3 2.04807 0.00000 -0.00001 0.00001 -0.00001 2.04807 R4 2.84931 0.00004 0.00001 0.00006 0.00006 2.84938 R5 2.04077 0.00000 0.00000 0.00002 0.00001 2.04078 R6 2.89129 0.00001 0.00016 -0.00003 0.00012 2.89141 R7 2.09388 -0.00001 -0.00003 -0.00003 -0.00006 2.09382 R8 2.73383 -0.00004 -0.00011 -0.00006 -0.00017 2.73366 R9 2.80683 0.00001 0.00005 0.00003 0.00008 2.80691 R10 2.51880 0.00002 0.00000 -0.00001 -0.00001 2.51879 R11 2.84731 0.00000 -0.00020 0.00017 -0.00003 2.84728 R12 2.52443 0.00001 0.00001 0.00003 0.00004 2.52447 R13 2.08750 0.00000 -0.00002 0.00000 -0.00002 2.08748 R14 3.55382 0.00006 0.00013 0.00016 0.00029 3.55411 R15 2.04232 0.00000 0.00001 0.00001 0.00002 2.04233 R16 2.04053 0.00000 -0.00001 -0.00001 -0.00002 2.04051 R17 2.04360 0.00000 -0.00001 0.00000 -0.00001 2.04359 R18 2.04386 0.00001 0.00000 0.00001 0.00002 2.04387 R19 2.75199 0.00002 0.00007 -0.00002 0.00005 2.75204 R20 3.20713 -0.00004 -0.00012 -0.00013 -0.00025 3.20688 A1 2.02681 -0.00001 0.00006 0.00003 0.00009 2.02690 A2 2.18575 0.00001 -0.00001 0.00004 0.00003 2.18577 A3 2.06993 0.00000 -0.00002 -0.00008 -0.00011 2.06982 A4 2.00917 0.00000 -0.00002 -0.00001 -0.00002 2.00915 A5 2.19464 0.00000 0.00000 0.00001 0.00001 2.19465 A6 2.07897 0.00000 0.00000 0.00001 0.00001 2.07898 A7 1.89199 0.00001 -0.00042 -0.00004 -0.00046 1.89153 A8 2.00636 0.00000 0.00008 0.00007 0.00015 2.00651 A9 1.90237 0.00001 0.00029 -0.00011 0.00018 1.90255 A10 1.99787 0.00000 0.00022 -0.00006 0.00016 1.99803 A11 1.85237 -0.00002 -0.00003 0.00009 0.00007 1.85244 A12 1.80293 0.00000 -0.00010 0.00005 -0.00006 1.80287 A13 1.95381 -0.00002 -0.00007 -0.00009 -0.00016 1.95366 A14 2.13637 0.00002 0.00011 0.00006 0.00017 2.13654 A15 2.19298 0.00000 -0.00004 0.00003 -0.00002 2.19297 A16 1.96574 0.00001 0.00002 0.00002 0.00004 1.96579 A17 2.17911 -0.00001 -0.00004 -0.00009 -0.00013 2.17898 A18 2.13827 0.00000 0.00000 0.00007 0.00008 2.13835 A19 1.93986 0.00002 0.00023 0.00025 0.00048 1.94034 A20 1.97885 -0.00001 0.00000 -0.00022 -0.00022 1.97862 A21 1.82052 0.00002 -0.00005 0.00018 0.00013 1.82065 A22 1.98290 0.00000 -0.00013 0.00019 0.00006 1.98296 A23 1.79981 -0.00005 -0.00028 -0.00055 -0.00082 1.79899 A24 1.92616 0.00001 0.00021 0.00012 0.00033 1.92649 A25 2.15429 0.00000 -0.00004 -0.00001 -0.00004 2.15425 A26 2.15881 0.00000 0.00004 0.00002 0.00005 2.15886 A27 1.97006 0.00000 0.00000 0.00000 0.00000 1.97006 A28 2.15400 0.00000 0.00001 0.00000 0.00002 2.15401 A29 2.15699 0.00000 -0.00001 -0.00001 -0.00002 2.15697 A30 1.97220 0.00000 0.00000 0.00000 0.00000 1.97220 A31 1.86128 0.00000 0.00015 -0.00007 0.00008 1.86136 A32 1.68771 -0.00002 -0.00014 -0.00009 -0.00023 1.68748 A33 1.94634 0.00003 0.00039 0.00033 0.00072 1.94707 A34 2.04307 0.00003 0.00024 0.00018 0.00042 2.04348 D1 0.00208 -0.00001 -0.00047 0.00026 -0.00021 0.00187 D2 -3.10869 0.00000 -0.00015 -0.00007 -0.00022 -3.10891 D3 3.10289 -0.00001 0.00010 -0.00013 -0.00003 3.10286 D4 -0.00788 0.00000 0.00041 -0.00046 -0.00004 -0.00793 D5 -0.88574 0.00002 0.00053 0.00018 0.00071 -0.88503 D6 3.13853 0.00001 0.00051 -0.00011 0.00040 3.13892 D7 1.04246 -0.00002 0.00028 -0.00025 0.00003 1.04249 D8 2.29379 0.00001 0.00001 0.00053 0.00054 2.29433 D9 0.03487 0.00001 -0.00002 0.00025 0.00023 0.03510 D10 -2.06119 -0.00002 -0.00025 0.00010 -0.00014 -2.06133 D11 0.91271 0.00000 0.00054 -0.00007 0.00047 0.91318 D12 -3.10996 0.00001 0.00053 -0.00013 0.00040 -3.10956 D13 -1.09624 0.00002 0.00064 -0.00010 0.00054 -1.09570 D14 -2.25752 0.00000 0.00024 0.00024 0.00048 -2.25704 D15 0.00300 0.00000 0.00024 0.00017 0.00041 0.00341 D16 2.01672 0.00002 0.00035 0.00021 0.00055 2.01727 D17 -0.94540 0.00001 -0.00099 -0.00063 -0.00162 -0.94703 D18 2.18920 0.00001 -0.00135 -0.00080 -0.00216 2.18704 D19 3.07255 0.00000 -0.00091 -0.00064 -0.00155 3.07100 D20 -0.07604 0.00000 -0.00126 -0.00082 -0.00208 -0.07812 D21 1.09595 0.00001 -0.00088 -0.00073 -0.00160 1.09435 D22 -2.05263 0.00001 -0.00123 -0.00090 -0.00213 -2.05477 D23 0.92447 -0.00001 -0.00052 0.00012 -0.00040 0.92407 D24 -1.10991 -0.00001 -0.00016 0.00017 0.00001 -1.10990 D25 3.06560 0.00000 -0.00035 0.00017 -0.00017 3.06542 D26 0.10616 0.00001 0.00121 0.00108 0.00229 0.10845 D27 -3.02460 0.00002 0.00251 0.00132 0.00382 -3.02077 D28 -3.02817 0.00001 0.00158 0.00126 0.00284 -3.02533 D29 0.12426 0.00002 0.00288 0.00150 0.00437 0.12864 D30 0.00972 0.00000 0.00064 -0.00001 0.00063 0.01035 D31 -3.13280 0.00001 0.00029 0.00061 0.00090 -3.13190 D32 -3.13986 0.00000 0.00023 -0.00021 0.00002 -3.13984 D33 0.00081 0.00001 -0.00011 0.00041 0.00029 0.00110 D34 0.79141 0.00000 -0.00098 -0.00088 -0.00187 0.78955 D35 3.04818 0.00000 -0.00089 -0.00081 -0.00170 3.04648 D36 -1.15006 -0.00002 -0.00088 -0.00091 -0.00179 -1.15185 D37 -2.36073 -0.00001 -0.00224 -0.00112 -0.00336 -2.36409 D38 -0.10396 -0.00001 -0.00215 -0.00105 -0.00320 -0.10716 D39 1.98099 -0.00002 -0.00214 -0.00115 -0.00329 1.97770 D40 -0.00165 0.00001 -0.00090 0.00057 -0.00032 -0.00197 D41 -3.13501 -0.00001 -0.00021 -0.00063 -0.00083 -3.13585 D42 -3.13138 0.00002 0.00052 0.00084 0.00136 -3.13002 D43 0.01844 0.00000 0.00121 -0.00036 0.00085 0.01929 D44 0.99639 0.00003 0.00025 0.00050 0.00074 0.99713 D45 -1.00847 0.00001 -0.00017 0.00019 0.00003 -1.00844 D46 3.02471 0.00004 0.00037 0.00062 0.00099 3.02570 D47 1.01985 0.00002 -0.00004 0.00032 0.00028 1.02013 D48 -1.13473 0.00002 0.00016 0.00059 0.00075 -1.13398 D49 -3.13959 0.00000 -0.00025 0.00029 0.00004 -3.13956 D50 0.06907 -0.00001 0.00041 -0.00022 0.00019 0.06926 D51 -1.86603 -0.00001 0.00019 -0.00019 0.00001 -1.86602 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008826 0.001800 NO RMS Displacement 0.002079 0.001200 NO Predicted change in Energy=-3.029427D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473603 -0.345430 1.713679 2 6 0 -0.073842 -1.513499 1.184639 3 6 0 0.493858 -1.423778 -0.209349 4 6 0 1.590561 -0.356864 -0.215806 5 6 0 1.101240 0.945047 0.305606 6 6 0 -0.301160 0.861369 0.850091 7 1 0 -0.935433 -0.225197 2.686745 8 1 0 -0.152817 -2.480634 1.658633 9 1 0 0.793338 -2.392725 -0.655573 10 1 0 -0.646664 1.795294 1.328273 11 6 0 1.799771 2.083679 0.292517 12 1 0 2.802183 2.162707 -0.103664 13 6 0 2.829348 -0.608157 -0.638710 14 1 0 3.146703 -1.571570 -1.013667 15 1 0 1.427249 3.019477 0.681697 16 1 0 3.620979 0.128791 -0.643427 17 16 0 -1.330013 0.489344 -0.679711 18 8 0 -2.687153 0.233322 -0.217667 19 8 0 -0.535400 -0.947811 -1.107517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343159 0.000000 3 C 2.407665 1.507825 0.000000 4 C 2.825565 2.463593 1.530066 0.000000 5 C 2.475507 2.863209 2.499084 1.485354 0.000000 6 C 1.493950 2.409065 2.641280 2.489746 1.506716 7 H 1.083790 2.158329 3.444826 3.850036 3.344747 8 H 2.159868 1.079933 2.241537 3.326151 3.890839 9 H 3.377856 2.216173 1.108000 2.230177 3.487032 10 H 2.182015 3.361081 3.745330 3.467151 2.196346 11 C 3.617804 4.152831 3.776180 2.501682 1.335890 12 H 4.508244 4.842080 4.266428 2.798007 2.131526 13 C 4.063526 3.545809 2.510797 1.332888 2.508093 14 H 4.695577 3.899722 2.776032 2.129241 3.501108 15 H 4.000104 4.801469 4.626845 3.497408 2.133305 16 H 4.748309 4.437415 3.518207 2.131037 2.813543 17 S 2.675556 3.010838 2.684731 3.075878 2.662612 18 O 2.994136 3.441982 3.586764 4.318235 3.890024 19 O 2.885451 2.405623 1.446590 2.379932 2.873747 6 7 8 9 10 6 C 0.000000 7 H 2.226258 0.000000 8 H 3.441617 2.599327 0.000000 9 H 3.748877 4.342571 2.501697 0.000000 10 H 1.104648 2.451778 4.317011 4.852706 0.000000 11 C 2.493761 4.306341 5.148964 4.685081 2.672265 12 H 3.497695 5.240061 5.779129 5.009194 3.752330 13 C 3.765118 5.037746 4.204433 2.707453 4.661358 14 H 4.613083 5.671825 4.342166 2.518105 5.586598 15 H 2.770052 4.486690 5.805363 5.610888 2.493551 16 H 4.260334 5.654754 5.133236 3.788633 4.987746 17 S 1.880753 3.463999 3.959092 3.579878 2.490878 18 O 2.688403 3.422626 4.160399 4.381975 2.998880 19 O 2.675861 3.883120 3.185514 2.014342 3.670161 11 12 13 14 15 11 C 0.000000 12 H 1.080757 0.000000 13 C 3.028729 2.822180 0.000000 14 H 4.108672 3.858966 1.081420 0.000000 15 H 1.079792 1.800359 4.107200 5.187340 0.000000 16 H 2.830968 2.258005 1.081571 1.803674 3.863221 17 S 3.644541 4.495221 4.301915 4.939623 3.982147 18 O 4.880225 5.819650 5.596172 6.158337 5.049734 19 O 4.074685 4.671457 3.414187 3.735742 4.774166 16 17 18 19 16 H 0.000000 17 S 4.964236 0.000000 18 O 6.323348 1.456318 0.000000 19 O 4.318558 1.697010 2.610929 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 -0.541176 -0.125909 1.716356 2 6 0 -0.171811 -1.360254 1.336829 3 6 0 0.401302 -1.457395 -0.054444 4 6 0 1.526361 -0.428732 -0.185593 5 6 0 1.071092 0.939828 0.169446 6 6 0 -0.334301 0.960754 0.712239 7 1 0 -1.001834 0.125049 2.664730 8 1 0 -0.277900 -2.259452 1.925424 9 1 0 0.675597 -2.481375 -0.376767 10 1 0 -0.655618 1.955130 1.070316 11 6 0 1.800071 2.049361 0.020694 12 1 0 2.805156 2.052608 -0.376583 13 6 0 2.758897 -0.762724 -0.567551 14 1 0 3.051045 -1.772936 -0.819725 15 1 0 1.452000 3.035382 0.290061 16 1 0 3.570103 -0.053130 -0.658204 17 16 0 -1.369283 0.431083 -0.766102 18 8 0 -2.733886 0.269712 -0.283734 19 8 0 -0.612693 -1.068235 -1.009949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654178 0.9799891 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 351.2281540348 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Product Optimisation Non aromatic Xylylene Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001146 -0.000001 -0.000380 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880334492E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-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 0.000005395 0.000033331 -0.000013892 2 6 -0.000007068 -0.000016141 0.000002900 3 6 0.000018605 0.000017637 0.000000094 4 6 -0.000002167 -0.000010638 -0.000000144 5 6 -0.000006707 0.000014930 -0.000032001 6 6 0.000002877 -0.000023324 0.000069392 7 1 -0.000008673 -0.000001865 0.000002442 8 1 0.000001956 0.000000568 0.000000830 9 1 0.000007838 0.000001297 -0.000001022 10 1 -0.000000820 -0.000004758 0.000004294 11 6 -0.000009382 -0.000007812 -0.000007822 12 1 0.000000409 -0.000000764 0.000001148 13 6 0.000007067 -0.000005321 0.000007586 14 1 -0.000000250 0.000000754 -0.000004949 15 1 0.000000632 -0.000002542 0.000004251 16 1 0.000001374 0.000002187 -0.000002688 17 16 -0.000010884 -0.000035205 -0.000035229 18 8 0.000029133 0.000020242 -0.000008314 19 8 -0.000029335 0.000017422 0.000013124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069392 RMS 0.000016199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033346 RMS 0.000008063 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= -3.89D-07 DEPred=-3.03D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.11D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00247 0.01064 0.01189 0.01331 0.01757 Eigenvalues --- 0.01976 0.02135 0.02920 0.02959 0.03009 Eigenvalues --- 0.03587 0.04943 0.05122 0.05354 0.06863 Eigenvalues --- 0.08010 0.08244 0.10675 0.11613 0.12307 Eigenvalues --- 0.14075 0.15979 0.15994 0.15998 0.16000 Eigenvalues --- 0.16002 0.16007 0.17902 0.20830 0.21304 Eigenvalues --- 0.24963 0.25044 0.28095 0.28830 0.30716 Eigenvalues --- 0.31347 0.32058 0.32815 0.33168 0.34142 Eigenvalues --- 0.35552 0.35800 0.35822 0.35903 0.36007 Eigenvalues --- 0.36014 0.37518 0.51971 0.58224 0.59344 Eigenvalues --- 0.94218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.98064474D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29672 -0.26883 -0.13174 0.11942 -0.01558 Iteration 1 RMS(Cart)= 0.00039339 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53820 0.00001 -0.00001 0.00002 0.00001 2.53822 R2 2.82316 -0.00003 -0.00006 -0.00003 -0.00010 2.82306 R3 2.04807 0.00001 0.00000 0.00002 0.00002 2.04809 R4 2.84938 0.00001 -0.00002 0.00002 0.00001 2.84938 R5 2.04078 0.00000 0.00000 0.00000 0.00000 2.04078 R6 2.89141 -0.00001 0.00003 -0.00004 -0.00001 2.89139 R7 2.09382 0.00000 -0.00002 0.00002 0.00000 2.09381 R8 2.73366 0.00001 -0.00006 0.00008 0.00002 2.73367 R9 2.80691 0.00000 0.00000 0.00001 0.00002 2.80693 R10 2.51879 0.00001 -0.00001 0.00002 0.00001 2.51881 R11 2.84728 0.00001 0.00000 0.00000 0.00000 2.84728 R12 2.52447 -0.00001 0.00002 -0.00004 -0.00002 2.52444 R13 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 R14 3.55411 0.00002 0.00009 0.00008 0.00017 3.55428 R15 2.04233 0.00000 0.00001 0.00000 0.00000 2.04234 R16 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04051 R17 2.04359 0.00000 0.00000 0.00001 0.00000 2.04359 R18 2.04387 0.00000 0.00001 0.00000 0.00001 2.04388 R19 2.75204 -0.00003 0.00001 -0.00005 -0.00004 2.75200 R20 3.20688 -0.00003 -0.00005 -0.00006 -0.00011 3.20678 A1 2.02690 0.00000 0.00003 0.00002 0.00005 2.02695 A2 2.18577 0.00000 0.00001 -0.00004 -0.00003 2.18574 A3 2.06982 0.00000 -0.00004 0.00002 -0.00002 2.06980 A4 2.00915 0.00000 0.00000 -0.00004 -0.00004 2.00911 A5 2.19465 0.00000 0.00001 0.00001 0.00002 2.19467 A6 2.07898 0.00000 0.00000 0.00002 0.00002 2.07900 A7 1.89153 0.00001 0.00002 0.00001 0.00003 1.89156 A8 2.00651 0.00000 0.00002 0.00000 0.00001 2.00652 A9 1.90255 0.00000 -0.00005 -0.00004 -0.00009 1.90246 A10 1.99803 -0.00001 0.00002 -0.00008 -0.00006 1.99797 A11 1.85244 0.00000 -0.00001 0.00009 0.00008 1.85252 A12 1.80287 0.00000 -0.00001 0.00004 0.00003 1.80290 A13 1.95366 -0.00001 -0.00001 -0.00003 -0.00003 1.95362 A14 2.13654 0.00000 0.00003 0.00000 0.00003 2.13657 A15 2.19297 0.00000 -0.00003 0.00003 0.00000 2.19297 A16 1.96579 0.00001 0.00000 0.00001 0.00001 1.96580 A17 2.17898 0.00000 -0.00003 0.00002 -0.00001 2.17897 A18 2.13835 0.00000 0.00002 -0.00002 0.00000 2.13835 A19 1.94034 0.00001 0.00010 0.00011 0.00022 1.94056 A20 1.97862 -0.00001 -0.00010 0.00003 -0.00008 1.97854 A21 1.82065 0.00001 0.00020 -0.00001 0.00019 1.82084 A22 1.98296 0.00000 0.00006 0.00000 0.00006 1.98303 A23 1.79899 -0.00002 -0.00036 -0.00014 -0.00050 1.79848 A24 1.92649 0.00000 0.00009 -0.00001 0.00008 1.92657 A25 2.15425 0.00000 0.00000 0.00000 0.00000 2.15425 A26 2.15886 0.00000 0.00001 -0.00002 -0.00001 2.15885 A27 1.97006 0.00000 0.00000 0.00001 0.00001 1.97007 A28 2.15401 0.00000 0.00000 0.00001 0.00001 2.15402 A29 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A30 1.97220 0.00000 0.00000 -0.00001 -0.00001 1.97219 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 1.94707 0.00001 0.00027 0.00001 0.00028 1.94734 A34 2.04348 0.00001 0.00008 -0.00001 0.00008 2.04356 D1 0.00187 0.00000 -0.00007 -0.00015 -0.00023 0.00165 D2 -3.10891 0.00000 -0.00018 0.00005 -0.00013 -3.10904 D3 3.10286 0.00000 -0.00008 -0.00019 -0.00026 3.10259 D4 -0.00793 0.00000 -0.00018 0.00002 -0.00017 -0.00809 D5 -0.88503 0.00001 0.00015 0.00021 0.00037 -0.88466 D6 3.13892 0.00000 0.00007 0.00009 0.00015 3.13908 D7 1.04249 0.00000 -0.00012 0.00010 -0.00002 1.04247 D8 2.29433 0.00001 0.00016 0.00025 0.00041 2.29474 D9 0.03510 0.00000 0.00007 0.00012 0.00019 0.03529 D10 -2.06133 0.00000 -0.00011 0.00013 0.00002 -2.06132 D11 0.91318 0.00000 0.00000 0.00012 0.00012 0.91329 D12 -3.10956 0.00000 0.00006 0.00001 0.00007 -3.10948 D13 -1.09570 0.00000 0.00003 0.00003 0.00006 -1.09564 D14 -2.25704 0.00000 0.00009 -0.00007 0.00002 -2.25701 D15 0.00341 0.00000 0.00016 -0.00018 -0.00002 0.00340 D16 2.01727 0.00000 0.00012 -0.00016 -0.00003 2.01724 D17 -0.94703 0.00000 -0.00003 -0.00014 -0.00017 -0.94720 D18 2.18704 0.00000 0.00016 -0.00031 -0.00015 2.18689 D19 3.07100 0.00000 -0.00009 -0.00008 -0.00017 3.07083 D20 -0.07812 0.00000 0.00010 -0.00025 -0.00015 -0.07827 D21 1.09435 0.00000 -0.00009 -0.00014 -0.00022 1.09412 D22 -2.05477 0.00000 0.00010 -0.00031 -0.00020 -2.05497 D23 0.92407 0.00001 0.00042 0.00020 0.00063 0.92469 D24 -1.10990 0.00000 0.00043 0.00016 0.00059 -1.10931 D25 3.06542 0.00001 0.00041 0.00020 0.00061 3.06604 D26 0.10845 0.00001 0.00013 0.00020 0.00033 0.10878 D27 -3.02077 0.00000 0.00033 0.00009 0.00042 -3.02035 D28 -3.02533 0.00001 -0.00007 0.00038 0.00031 -3.02502 D29 0.12864 0.00000 0.00013 0.00027 0.00040 0.12904 D30 0.01035 0.00000 -0.00006 0.00026 0.00020 0.01055 D31 -3.13190 0.00000 0.00008 -0.00010 -0.00003 -3.13193 D32 -3.13984 0.00000 0.00015 0.00007 0.00022 -3.13961 D33 0.00110 0.00000 0.00030 -0.00030 0.00000 0.00110 D34 0.78955 -0.00001 -0.00019 -0.00023 -0.00042 0.78913 D35 3.04648 0.00000 -0.00019 -0.00009 -0.00027 3.04620 D36 -1.15185 -0.00001 -0.00028 -0.00019 -0.00047 -1.15232 D37 -2.36409 0.00000 -0.00038 -0.00012 -0.00050 -2.36459 D38 -0.10716 0.00000 -0.00038 0.00002 -0.00036 -0.10752 D39 1.97770 -0.00001 -0.00047 -0.00009 -0.00056 1.97714 D40 -0.00197 0.00000 -0.00009 0.00003 -0.00006 -0.00203 D41 -3.13585 0.00001 -0.00001 0.00015 0.00014 -3.13570 D42 -3.13002 0.00000 0.00013 -0.00009 0.00004 -3.12998 D43 0.01929 0.00000 0.00021 0.00003 0.00024 0.01953 D44 0.99713 0.00001 0.00073 0.00009 0.00082 0.99795 D45 -1.00844 0.00000 0.00044 0.00010 0.00054 -1.00790 D46 3.02570 0.00002 0.00078 0.00015 0.00093 3.02663 D47 1.02013 0.00001 0.00049 0.00016 0.00065 1.02078 D48 -1.13398 0.00001 0.00068 0.00007 0.00075 -1.13323 D49 -3.13956 0.00000 0.00040 0.00008 0.00048 -3.13908 D50 0.06926 -0.00001 -0.00058 -0.00021 -0.00079 0.06848 D51 -1.86602 0.00000 -0.00070 -0.00012 -0.00081 -1.86683 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002470 0.001800 NO RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-5.027078D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473613 -0.345689 1.713816 2 6 0 -0.073739 -1.513712 1.184745 3 6 0 0.493908 -1.423844 -0.209258 4 6 0 1.590597 -0.356927 -0.215704 5 6 0 1.101186 0.944992 0.305627 6 6 0 -0.301080 0.861188 0.850445 7 1 0 -0.935645 -0.225579 2.686813 8 1 0 -0.152667 -2.480884 1.658672 9 1 0 0.793430 -2.392729 -0.655586 10 1 0 -0.646575 1.795012 1.328820 11 6 0 1.799505 2.083734 0.292116 12 1 0 2.801802 2.162854 -0.104341 13 6 0 2.829422 -0.608185 -0.638540 14 1 0 3.146793 -1.571543 -1.013625 15 1 0 1.426977 3.019502 0.681356 16 1 0 3.621022 0.128805 -0.643256 17 16 0 -1.329595 0.489613 -0.679806 18 8 0 -2.687074 0.234629 -0.218249 19 8 0 -0.535508 -0.947872 -1.107257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343166 0.000000 3 C 2.407640 1.507828 0.000000 4 C 2.825621 2.463620 1.530059 0.000000 5 C 2.475650 2.863306 2.499055 1.485362 0.000000 6 C 1.493897 2.409065 2.641278 2.489763 1.506718 7 H 1.083800 2.158327 3.444806 3.850162 3.344990 8 H 2.159885 1.079934 2.241552 3.326176 3.890951 9 H 3.377845 2.216184 1.107998 2.230126 3.486979 10 H 2.181911 3.361035 3.745320 3.467179 2.196389 11 C 3.618065 4.153005 3.776118 2.501670 1.335877 12 H 4.508528 4.842274 4.266355 2.797984 2.131515 13 C 4.063560 3.545799 2.510818 1.332895 2.508108 14 H 4.695635 3.899744 2.776080 2.129253 3.501126 15 H 4.000340 4.801622 4.626785 3.497393 2.133285 16 H 4.748365 4.437421 3.518226 2.131047 2.813558 17 S 2.675792 3.011152 2.684753 3.075637 2.662170 18 O 2.994838 3.443053 3.587375 4.318381 3.889727 19 O 2.885291 2.405552 1.446598 2.380001 2.873663 6 7 8 9 10 6 C 0.000000 7 H 2.226203 0.000000 8 H 3.441613 2.599332 0.000000 9 H 3.748874 4.342565 2.501732 0.000000 10 H 1.104643 2.451630 4.316947 4.852695 0.000000 11 C 2.493754 4.306802 5.149193 4.684981 2.672344 12 H 3.497689 5.240578 5.779394 5.009068 3.752407 13 C 3.765126 5.037865 4.204407 2.707425 4.661374 14 H 4.613108 5.671962 4.342178 2.518106 5.586625 15 H 2.770034 4.487135 5.805571 5.610797 2.493632 16 H 4.260330 5.654923 5.133232 3.788609 4.987756 17 S 1.880845 3.464220 3.959481 3.579905 2.491016 18 O 2.688428 3.423256 4.161738 4.382714 2.998642 19 O 2.675864 3.882883 3.185444 2.014372 3.670179 11 12 13 14 15 11 C 0.000000 12 H 1.080758 0.000000 13 C 3.028742 2.822196 0.000000 14 H 4.108674 3.858955 1.081421 0.000000 15 H 1.079789 1.800364 4.107200 5.187333 0.000000 16 H 2.831006 2.258075 1.081576 1.803677 3.863231 17 S 3.643778 4.494367 4.301661 4.939418 3.981431 18 O 4.879452 5.818830 5.596312 6.158643 5.048784 19 O 4.074453 4.671198 3.414357 3.735917 4.773944 16 17 18 19 16 H 0.000000 17 S 4.963882 0.000000 18 O 6.323282 1.456296 0.000000 19 O 4.318711 1.696954 2.611107 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 -0.541118 -0.127359 1.716508 2 6 0 -0.171278 -1.361340 1.336242 3 6 0 0.401729 -1.457391 -0.055154 4 6 0 1.526445 -0.428299 -0.185795 5 6 0 1.070682 0.939922 0.169945 6 6 0 -0.334554 0.960024 0.713184 7 1 0 -1.002000 0.122807 2.664994 8 1 0 -0.277004 -2.260942 1.924286 9 1 0 0.676366 -2.481059 -0.378168 10 1 0 -0.656153 1.954024 1.072033 11 6 0 1.799097 2.049828 0.021325 12 1 0 2.804045 2.053668 -0.376297 13 6 0 2.759100 -0.761654 -0.567951 14 1 0 3.051565 -1.771598 -0.820833 15 1 0 1.450729 3.035569 0.291322 16 1 0 3.570048 -0.051715 -0.658267 17 16 0 -1.369113 0.431227 -0.765884 18 8 0 -2.733945 0.270144 -0.284131 19 8 0 -0.612605 -1.067990 -1.010214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651832 0.9800479 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 351.2264935931 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Product Optimisation Non aromatic Xylylene Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000275 0.000001 -0.000113 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880973516E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-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 0.000005878 0.000018633 -0.000013285 2 6 -0.000010652 -0.000010027 -0.000004576 3 6 0.000019511 0.000012055 0.000011949 4 6 -0.000001895 -0.000003892 -0.000004831 5 6 0.000000656 -0.000004686 -0.000006362 6 6 0.000003579 -0.000007095 0.000029649 7 1 -0.000003340 -0.000002550 0.000002424 8 1 0.000000697 0.000002513 -0.000000777 9 1 0.000001547 -0.000000659 -0.000002865 10 1 -0.000000431 -0.000000616 -0.000002476 11 6 0.000006389 0.000001801 0.000005166 12 1 -0.000000977 0.000001222 -0.000002503 13 6 -0.000006071 0.000001870 -0.000003873 14 1 0.000000846 -0.000000949 0.000003384 15 1 -0.000001461 0.000001987 -0.000000738 16 1 -0.000000195 -0.000000726 0.000001913 17 16 -0.000020458 -0.000015259 -0.000003605 18 8 0.000023930 0.000004632 -0.000007672 19 8 -0.000017552 0.000001746 -0.000000923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029649 RMS 0.000008732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025549 RMS 0.000004002 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= -6.39D-08 DEPred=-5.03D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 2.93D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00240 0.00889 0.01199 0.01334 0.01770 Eigenvalues --- 0.01999 0.02103 0.02918 0.02965 0.03058 Eigenvalues --- 0.03797 0.04963 0.05106 0.05401 0.06870 Eigenvalues --- 0.07896 0.08244 0.10576 0.11800 0.12308 Eigenvalues --- 0.14179 0.15984 0.15997 0.15999 0.16001 Eigenvalues --- 0.16004 0.16007 0.17805 0.20524 0.21315 Eigenvalues --- 0.24977 0.25050 0.28097 0.28687 0.30409 Eigenvalues --- 0.31444 0.32179 0.32817 0.33167 0.33886 Eigenvalues --- 0.35542 0.35805 0.35823 0.35904 0.36010 Eigenvalues --- 0.36031 0.37455 0.51875 0.58392 0.59518 Eigenvalues --- 0.93863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.30206739D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11542 -0.08400 -0.07484 0.04256 0.00085 Iteration 1 RMS(Cart)= 0.00007327 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 2.53822 0.00000 0.00000 0.00000 0.00001 2.53822 R2 2.82306 -0.00002 -0.00002 -0.00004 -0.00006 2.82300 R3 2.04809 0.00000 0.00000 0.00001 0.00001 2.04810 R4 2.84938 0.00000 0.00001 -0.00002 -0.00001 2.84937 R5 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R6 2.89139 -0.00001 0.00000 -0.00002 -0.00002 2.89137 R7 2.09381 0.00000 0.00000 0.00000 0.00001 2.09382 R8 2.73367 0.00001 0.00001 0.00001 0.00002 2.73369 R9 2.80693 0.00000 0.00001 -0.00001 -0.00001 2.80692 R10 2.51881 -0.00001 0.00001 -0.00001 -0.00001 2.51880 R11 2.84728 0.00000 0.00001 -0.00001 0.00000 2.84729 R12 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R13 2.08747 0.00000 0.00000 -0.00001 -0.00001 2.08747 R14 3.55428 0.00001 0.00002 0.00006 0.00009 3.55437 R15 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R16 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 2.75200 -0.00003 -0.00001 -0.00002 -0.00003 2.75197 R20 3.20678 -0.00001 -0.00001 -0.00003 -0.00004 3.20674 A1 2.02695 0.00000 0.00000 0.00002 0.00002 2.02697 A2 2.18574 0.00000 0.00000 -0.00003 -0.00003 2.18571 A3 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 A4 2.00911 0.00000 0.00000 -0.00001 -0.00001 2.00910 A5 2.19467 0.00000 0.00000 0.00000 0.00001 2.19468 A6 2.07900 0.00000 0.00000 0.00000 0.00001 2.07901 A7 1.89156 0.00000 0.00003 0.00003 0.00006 1.89162 A8 2.00652 0.00000 0.00000 0.00001 0.00001 2.00653 A9 1.90246 0.00000 -0.00002 -0.00005 -0.00008 1.90239 A10 1.99797 0.00000 -0.00002 0.00000 -0.00002 1.99795 A11 1.85252 0.00000 0.00000 0.00003 0.00004 1.85255 A12 1.80290 0.00000 0.00001 -0.00003 -0.00002 1.80288 A13 1.95362 0.00000 0.00000 0.00001 0.00001 1.95363 A14 2.13657 0.00000 0.00000 -0.00001 -0.00001 2.13656 A15 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A16 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A17 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A18 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A19 1.94056 0.00000 0.00002 0.00003 0.00005 1.94061 A20 1.97854 0.00000 -0.00001 0.00003 0.00001 1.97856 A21 1.82084 0.00000 0.00004 -0.00004 0.00000 1.82084 A22 1.98303 0.00000 0.00002 0.00000 0.00001 1.98304 A23 1.79848 0.00000 -0.00007 -0.00003 -0.00010 1.79839 A24 1.92657 0.00000 0.00000 0.00000 0.00000 1.92657 A25 2.15425 0.00000 0.00000 0.00000 0.00001 2.15425 A26 2.15885 0.00000 0.00000 0.00000 0.00000 2.15884 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15402 0.00000 0.00000 0.00000 0.00000 2.15402 A29 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97220 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 0.00165 0.00000 -0.00005 0.00008 0.00002 0.00167 D2 -3.10904 0.00000 -0.00002 0.00001 -0.00001 -3.10905 D3 3.10259 0.00000 -0.00006 0.00000 -0.00006 3.10254 D4 -0.00809 0.00000 -0.00003 -0.00007 -0.00009 -0.00818 D5 -0.88466 0.00000 0.00005 -0.00001 0.00004 -0.88462 D6 3.13908 0.00000 0.00002 -0.00006 -0.00003 3.13904 D7 1.04247 0.00000 0.00000 -0.00005 -0.00005 1.04242 D8 2.29474 0.00000 0.00005 0.00006 0.00011 2.29485 D9 0.03529 0.00000 0.00003 0.00001 0.00004 0.03533 D10 -2.06132 0.00000 0.00000 0.00002 0.00003 -2.06129 D11 0.91329 0.00000 0.00001 -0.00009 -0.00007 0.91322 D12 -3.10948 0.00000 0.00001 -0.00005 -0.00004 -3.10952 D13 -1.09564 -0.00001 0.00001 -0.00011 -0.00011 -1.09575 D14 -2.25701 0.00000 -0.00002 -0.00003 -0.00004 -2.25705 D15 0.00340 0.00000 -0.00002 0.00001 -0.00001 0.00339 D16 2.01724 0.00000 -0.00002 -0.00005 -0.00008 2.01716 D17 -0.94720 0.00000 0.00006 0.00000 0.00006 -0.94714 D18 2.18689 0.00000 0.00007 -0.00008 -0.00001 2.18688 D19 3.07083 0.00000 0.00005 -0.00004 0.00001 3.07084 D20 -0.07827 0.00000 0.00006 -0.00012 -0.00006 -0.07833 D21 1.09412 0.00000 0.00004 -0.00002 0.00002 1.09414 D22 -2.05497 0.00000 0.00006 -0.00011 -0.00005 -2.05502 D23 0.92469 0.00000 0.00014 0.00006 0.00021 0.92490 D24 -1.10931 0.00000 0.00012 0.00003 0.00015 -1.10916 D25 3.06604 0.00000 0.00014 0.00003 0.00017 3.06621 D26 0.10878 0.00000 -0.00006 0.00006 0.00000 0.10877 D27 -3.02035 0.00000 -0.00005 0.00007 0.00002 -3.02033 D28 -3.02502 0.00000 -0.00008 0.00015 0.00007 -3.02495 D29 0.12904 0.00000 -0.00007 0.00016 0.00009 0.12913 D30 0.01055 0.00000 0.00000 -0.00004 -0.00004 0.01050 D31 -3.13193 0.00000 -0.00001 0.00011 0.00010 -3.13183 D32 -3.13961 0.00000 0.00002 -0.00014 -0.00012 -3.13974 D33 0.00110 0.00000 0.00001 0.00001 0.00002 0.00112 D34 0.78913 0.00000 0.00002 -0.00007 -0.00005 0.78908 D35 3.04620 0.00000 0.00003 0.00000 0.00003 3.04623 D36 -1.15232 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D37 -2.36459 0.00000 0.00001 -0.00008 -0.00007 -2.36467 D38 -0.10752 0.00000 0.00002 -0.00002 0.00000 -0.10752 D39 1.97714 0.00000 -0.00001 -0.00004 -0.00005 1.97710 D40 -0.00203 0.00000 0.00004 0.00002 0.00006 -0.00198 D41 -3.13570 0.00000 -0.00004 0.00001 -0.00002 -3.13572 D42 -3.12998 0.00000 0.00005 0.00003 0.00008 -3.12990 D43 0.01953 0.00000 -0.00002 0.00003 0.00001 0.01954 D44 0.99795 0.00000 0.00015 0.00002 0.00017 0.99813 D45 -1.00790 0.00000 0.00012 0.00001 0.00013 -1.00778 D46 3.02663 0.00000 0.00016 0.00003 0.00019 3.02683 D47 1.02078 0.00000 0.00013 0.00002 0.00014 1.02092 D48 -1.13323 0.00000 0.00014 0.00001 0.00015 -1.13307 D49 -3.13908 0.00000 0.00011 0.00000 0.00011 -3.13898 D50 0.06848 0.00000 -0.00018 -0.00003 -0.00021 0.06827 D51 -1.86683 0.00000 -0.00018 -0.00004 -0.00022 -1.86705 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000408 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-5.391977D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3432 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4939 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5078 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0799 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5301 -DE/DX = 0.0 ! ! R7 R(3,9) 1.108 -DE/DX = 0.0 ! ! R8 R(3,19) 1.4466 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4854 -DE/DX = 0.0 ! ! R10 R(4,13) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5067 -DE/DX = 0.0 ! ! R12 R(5,11) 1.3359 -DE/DX = 0.0 ! ! R13 R(6,10) 1.1046 -DE/DX = 0.0 ! ! R14 R(6,17) 1.8808 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0808 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0798 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4563 -DE/DX = 0.0 ! ! R20 R(17,19) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1357 -DE/DX = 0.0 ! ! A2 A(2,1,7) 125.2339 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.5908 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.1134 -DE/DX = 0.0 ! ! A5 A(1,2,8) 125.7454 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.1181 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.3784 -DE/DX = 0.0 ! ! A8 A(2,3,9) 114.9651 -DE/DX = 0.0 ! ! A9 A(2,3,19) 109.003 -DE/DX = 0.0 ! ! A10 A(4,3,9) 114.4751 -DE/DX = 0.0 ! ! A11 A(4,3,19) 106.1414 -DE/DX = 0.0 ! ! A12 A(9,3,19) 103.2986 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9343 -DE/DX = 0.0 ! ! A14 A(3,4,13) 122.4163 -DE/DX = 0.0 ! ! A15 A(5,4,13) 125.6479 -DE/DX = 0.0 ! ! A16 A(4,5,6) 112.6318 -DE/DX = 0.0 ! ! A17 A(4,5,11) 124.8456 -DE/DX = 0.0 ! ! A18 A(6,5,11) 122.5186 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.1859 -DE/DX = 0.0 ! ! A20 A(1,6,10) 113.3623 -DE/DX = 0.0 ! ! A21 A(1,6,17) 104.3265 -DE/DX = 0.0 ! ! A22 A(5,6,10) 113.6191 -DE/DX = 0.0 ! ! A23 A(5,6,17) 103.0455 -DE/DX = 0.0 ! ! A24 A(10,6,17) 110.3841 -DE/DX = 0.0 ! ! A25 A(5,11,12) 123.4292 -DE/DX = 0.0 ! ! A26 A(5,11,15) 123.6929 -DE/DX = 0.0 ! ! A27 A(12,11,15) 112.8765 -DE/DX = 0.0 ! ! A28 A(4,13,14) 123.4164 -DE/DX = 0.0 ! ! A29 A(4,13,16) 123.5851 -DE/DX = 0.0 ! ! A30 A(14,13,16) 112.9984 -DE/DX = 0.0 ! ! A31 A(6,17,18) 106.6462 -DE/DX = 0.0 ! ! A32 A(6,17,19) 96.6843 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5746 -DE/DX = 0.0 ! ! A34 A(3,19,17) 117.0875 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0943 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -178.1349 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7655 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4636 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -50.6876 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.8558 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 59.7291 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 131.4787 -DE/DX = 0.0 ! ! D9 D(7,1,6,10) 2.022 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -118.1047 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 52.3278 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -178.1603 -DE/DX = 0.0 ! ! D13 D(1,2,3,19) -62.7756 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -129.3173 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.1946 -DE/DX = 0.0 ! ! D16 D(8,2,3,19) 115.5793 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.2704 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) 125.2997 -DE/DX = 0.0 ! ! D19 D(9,3,4,5) 175.9455 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) -4.4844 -DE/DX = 0.0 ! ! D21 D(19,3,4,5) 62.6887 -DE/DX = 0.0 ! ! D22 D(19,3,4,13) -117.7412 -DE/DX = 0.0 ! ! D23 D(2,3,19,17) 52.9809 -DE/DX = 0.0 ! ! D24 D(4,3,19,17) -63.559 -DE/DX = 0.0 ! ! D25 D(9,3,19,17) 175.671 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 6.2325 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -173.0533 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) -173.3209 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) 7.3933 -DE/DX = 0.0 ! ! D30 D(3,4,13,14) 0.6042 -DE/DX = 0.0 ! ! D31 D(3,4,13,16) -179.4462 -DE/DX = 0.0 ! ! D32 D(5,4,13,14) -179.8865 -DE/DX = 0.0 ! ! D33 D(5,4,13,16) 0.063 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) 45.2138 -DE/DX = 0.0 ! ! D35 D(4,5,6,10) 174.5345 -DE/DX = 0.0 ! ! D36 D(4,5,6,17) -66.0229 -DE/DX = 0.0 ! ! D37 D(11,5,6,1) -135.4813 -DE/DX = 0.0 ! ! D38 D(11,5,6,10) -6.1606 -DE/DX = 0.0 ! ! D39 D(11,5,6,17) 113.282 -DE/DX = 0.0 ! ! D40 D(4,5,11,12) -0.1165 -DE/DX = 0.0 ! ! D41 D(4,5,11,15) -179.6625 -DE/DX = 0.0 ! ! D42 D(6,5,11,12) -179.3347 -DE/DX = 0.0 ! ! D43 D(6,5,11,15) 1.1192 -DE/DX = 0.0 ! ! D44 D(1,6,17,18) 57.1785 -DE/DX = 0.0 ! ! D45 D(1,6,17,19) -57.7485 -DE/DX = 0.0 ! ! D46 D(5,6,17,18) 173.4133 -DE/DX = 0.0 ! ! D47 D(5,6,17,19) 58.4864 -DE/DX = 0.0 ! ! D48 D(10,6,17,18) -64.9291 -DE/DX = 0.0 ! ! D49 D(10,6,17,19) -179.8561 -DE/DX = 0.0 ! ! D50 D(6,17,19,3) 3.9234 -DE/DX = 0.0 ! ! D51 D(18,17,19,3) -106.9614 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473613 -0.345689 1.713816 2 6 0 -0.073739 -1.513712 1.184745 3 6 0 0.493908 -1.423844 -0.209258 4 6 0 1.590597 -0.356927 -0.215704 5 6 0 1.101186 0.944992 0.305627 6 6 0 -0.301080 0.861188 0.850445 7 1 0 -0.935645 -0.225579 2.686813 8 1 0 -0.152667 -2.480884 1.658672 9 1 0 0.793430 -2.392729 -0.655586 10 1 0 -0.646575 1.795012 1.328820 11 6 0 1.799505 2.083734 0.292116 12 1 0 2.801802 2.162854 -0.104341 13 6 0 2.829422 -0.608185 -0.638540 14 1 0 3.146793 -1.571543 -1.013625 15 1 0 1.426977 3.019502 0.681356 16 1 0 3.621022 0.128805 -0.643256 17 16 0 -1.329595 0.489613 -0.679806 18 8 0 -2.687074 0.234629 -0.218249 19 8 0 -0.535508 -0.947872 -1.107257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343166 0.000000 3 C 2.407640 1.507828 0.000000 4 C 2.825621 2.463620 1.530059 0.000000 5 C 2.475650 2.863306 2.499055 1.485362 0.000000 6 C 1.493897 2.409065 2.641278 2.489763 1.506718 7 H 1.083800 2.158327 3.444806 3.850162 3.344990 8 H 2.159885 1.079934 2.241552 3.326176 3.890951 9 H 3.377845 2.216184 1.107998 2.230126 3.486979 10 H 2.181911 3.361035 3.745320 3.467179 2.196389 11 C 3.618065 4.153005 3.776118 2.501670 1.335877 12 H 4.508528 4.842274 4.266355 2.797984 2.131515 13 C 4.063560 3.545799 2.510818 1.332895 2.508108 14 H 4.695635 3.899744 2.776080 2.129253 3.501126 15 H 4.000340 4.801622 4.626785 3.497393 2.133285 16 H 4.748365 4.437421 3.518226 2.131047 2.813558 17 S 2.675792 3.011152 2.684753 3.075637 2.662170 18 O 2.994838 3.443053 3.587375 4.318381 3.889727 19 O 2.885291 2.405552 1.446598 2.380001 2.873663 6 7 8 9 10 6 C 0.000000 7 H 2.226203 0.000000 8 H 3.441613 2.599332 0.000000 9 H 3.748874 4.342565 2.501732 0.000000 10 H 1.104643 2.451630 4.316947 4.852695 0.000000 11 C 2.493754 4.306802 5.149193 4.684981 2.672344 12 H 3.497689 5.240578 5.779394 5.009068 3.752407 13 C 3.765126 5.037865 4.204407 2.707425 4.661374 14 H 4.613108 5.671962 4.342178 2.518106 5.586625 15 H 2.770034 4.487135 5.805571 5.610797 2.493632 16 H 4.260330 5.654923 5.133232 3.788609 4.987756 17 S 1.880845 3.464220 3.959481 3.579905 2.491016 18 O 2.688428 3.423256 4.161738 4.382714 2.998642 19 O 2.675864 3.882883 3.185444 2.014372 3.670179 11 12 13 14 15 11 C 0.000000 12 H 1.080758 0.000000 13 C 3.028742 2.822196 0.000000 14 H 4.108674 3.858955 1.081421 0.000000 15 H 1.079789 1.800364 4.107200 5.187333 0.000000 16 H 2.831006 2.258075 1.081576 1.803677 3.863231 17 S 3.643778 4.494367 4.301661 4.939418 3.981431 18 O 4.879452 5.818830 5.596312 6.158643 5.048784 19 O 4.074453 4.671198 3.414357 3.735917 4.773944 16 17 18 19 16 H 0.000000 17 S 4.963882 0.000000 18 O 6.323282 1.456296 0.000000 19 O 4.318711 1.696954 2.611107 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 -0.541118 -0.127359 1.716508 2 6 0 -0.171278 -1.361340 1.336242 3 6 0 0.401729 -1.457391 -0.055154 4 6 0 1.526445 -0.428299 -0.185795 5 6 0 1.070682 0.939922 0.169945 6 6 0 -0.334554 0.960024 0.713184 7 1 0 -1.002000 0.122807 2.664994 8 1 0 -0.277004 -2.260942 1.924286 9 1 0 0.676366 -2.481059 -0.378168 10 1 0 -0.656153 1.954024 1.072033 11 6 0 1.799097 2.049828 0.021325 12 1 0 2.804045 2.053668 -0.376297 13 6 0 2.759100 -0.761654 -0.567951 14 1 0 3.051565 -1.771598 -0.820833 15 1 0 1.450729 3.035569 0.291322 16 1 0 3.570048 -0.051715 -0.658267 17 16 0 -1.369113 0.431227 -0.765884 18 8 0 -2.733945 0.270144 -0.284131 19 8 0 -0.612605 -1.067990 -1.010214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651832 0.9800479 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 -0.38629 -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 4.062007 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.269315 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838369 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047431 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.909697 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.422856 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845601 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830683 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850706 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.818490 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384550 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.320848 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841006 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838194 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840579 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659603 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572709 Mulliken charges: 1 1 C -0.062007 2 C -0.269315 3 C 0.161631 4 C -0.047431 5 C 0.090303 6 C -0.422856 7 H 0.154399 8 H 0.169317 9 H 0.149294 10 H 0.181510 11 C -0.384550 12 H 0.165137 13 C -0.320848 14 H 0.158994 15 H 0.161806 16 H 0.159421 17 S 1.187507 18 O -0.659603 19 O -0.572709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092392 2 C -0.099998 3 C 0.310925 4 C -0.047431 5 C 0.090303 6 C -0.241347 11 C -0.057606 13 C -0.002433 17 S 1.187507 18 O -0.659603 19 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= 3.512264935931D+02 E-N=-6.304228131175D+02 KE=-3.450288602734D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C8H8O2S1|SL7514|08-Mar-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.4736132169,-0.3456889287,1.7138157493|C,-0.073 7390919,-1.513712409,1.1847450289|C,0.4939077116,-1.4238442427,-0.2092 583543|C,1.5905968282,-0.3569269587,-0.215703751|C,1.1011861531,0.9449 916856,0.3056274279|C,-0.3010803514,0.8611879471,0.8504445253|H,-0.935 6446294,-0.2255789348,2.6868125892|H,-0.1526672078,-2.4808837482,1.658 6718487|H,0.7934298357,-2.3927290095,-0.655586072|H,-0.6465749476,1.79 50116895,1.3288200446|C,1.7995045079,2.0837344697,0.2921158751|H,2.801 8017973,2.1628538266,-0.1043408748|C,2.8294216343,-0.6081852771,-0.638 5396769|H,3.1467932539,-1.5715431918,-1.0136245572|H,1.4269769085,3.01 95016204,0.6813564937|H,3.6210216816,0.1288050486,-0.6432557448|S,-1.3 295952939,0.4896129948,-0.6798062611|O,-2.6870738365,0.2346293572,-0.2 18249438|O,-0.5355077368,-0.9478719389,-1.1072568526||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.0340881|RMSD=4.015e-009|RMSF=8.732e-006|Dipol e=1.4275348,0.4471597,0.2615145|PG=C01 [X(C8H8O2S1)]||@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 10:13:14 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Product Optimisation Non aromatic Xylylene Endo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4736132169,-0.3456889287,1.7138157493 C,0,-0.0737390919,-1.513712409,1.1847450289 C,0,0.4939077116,-1.4238442427,-0.2092583543 C,0,1.5905968282,-0.3569269587,-0.215703751 C,0,1.1011861531,0.9449916856,0.3056274279 C,0,-0.3010803514,0.8611879471,0.8504445253 H,0,-0.9356446294,-0.2255789348,2.6868125892 H,0,-0.1526672078,-2.4808837482,1.6586718487 H,0,0.7934298357,-2.3927290095,-0.655586072 H,0,-0.6465749476,1.7950116895,1.3288200446 C,0,1.7995045079,2.0837344697,0.2921158751 H,0,2.8018017973,2.1628538266,-0.1043408748 C,0,2.8294216343,-0.6081852771,-0.6385396769 H,0,3.1467932539,-1.5715431918,-1.0136245572 H,0,1.4269769085,3.0195016204,0.6813564937 H,0,3.6210216816,0.1288050486,-0.6432557448 S,0,-1.3295952939,0.4896129948,-0.6798062611 O,0,-2.6870738365,0.2346293572,-0.218249438 O,0,-0.5355077368,-0.9478719389,-1.1072568526 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3432 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4939 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5078 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0799 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5301 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.108 calculate D2E/DX2 analytically ! ! R8 R(3,19) 1.4466 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4854 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.3329 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5067 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.3359 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.1046 calculate D2E/DX2 analytically ! ! R14 R(6,17) 1.8808 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(13,16) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4563 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.697 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1357 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.2339 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.5908 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.1134 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 125.7454 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.1181 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.3784 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 114.9651 calculate D2E/DX2 analytically ! ! A9 A(2,3,19) 109.003 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.4751 calculate D2E/DX2 analytically ! ! A11 A(4,3,19) 106.1414 calculate D2E/DX2 analytically ! ! A12 A(9,3,19) 103.2986 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.9343 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 122.4163 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 125.6479 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 112.6318 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 124.8456 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 122.5186 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 111.1859 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 113.3623 calculate D2E/DX2 analytically ! ! A21 A(1,6,17) 104.3265 calculate D2E/DX2 analytically ! ! A22 A(5,6,10) 113.6191 calculate D2E/DX2 analytically ! ! A23 A(5,6,17) 103.0455 calculate D2E/DX2 analytically ! ! A24 A(10,6,17) 110.3841 calculate D2E/DX2 analytically ! ! A25 A(5,11,12) 123.4292 calculate D2E/DX2 analytically ! ! A26 A(5,11,15) 123.6929 calculate D2E/DX2 analytically ! ! A27 A(12,11,15) 112.8765 calculate D2E/DX2 analytically ! ! A28 A(4,13,14) 123.4164 calculate D2E/DX2 analytically ! ! A29 A(4,13,16) 123.5851 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 112.9984 calculate D2E/DX2 analytically ! ! A31 A(6,17,18) 106.6462 calculate D2E/DX2 analytically ! ! A32 A(6,17,19) 96.6843 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.5746 calculate D2E/DX2 analytically ! ! A34 A(3,19,17) 117.0875 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0943 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -178.1349 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7655 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.4636 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -50.6876 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.8558 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 59.7291 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 131.4787 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,10) 2.022 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -118.1047 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 52.3278 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -178.1603 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,19) -62.7756 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -129.3173 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.1946 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,19) 115.5793 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -54.2704 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,13) 125.2997 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,5) 175.9455 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,13) -4.4844 calculate D2E/DX2 analytically ! ! D21 D(19,3,4,5) 62.6887 calculate D2E/DX2 analytically ! ! D22 D(19,3,4,13) -117.7412 calculate D2E/DX2 analytically ! ! D23 D(2,3,19,17) 52.9809 calculate D2E/DX2 analytically ! ! D24 D(4,3,19,17) -63.559 calculate D2E/DX2 analytically ! ! D25 D(9,3,19,17) 175.671 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 6.2325 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -173.0533 calculate D2E/DX2 analytically ! ! D28 D(13,4,5,6) -173.3209 calculate D2E/DX2 analytically ! ! D29 D(13,4,5,11) 7.3933 calculate D2E/DX2 analytically ! ! D30 D(3,4,13,14) 0.6042 calculate D2E/DX2 analytically ! ! D31 D(3,4,13,16) -179.4462 calculate D2E/DX2 analytically ! ! D32 D(5,4,13,14) -179.8865 calculate D2E/DX2 analytically ! ! D33 D(5,4,13,16) 0.063 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,1) 45.2138 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,10) 174.5345 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,17) -66.0229 calculate D2E/DX2 analytically ! ! D37 D(11,5,6,1) -135.4813 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,10) -6.1606 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,17) 113.282 calculate D2E/DX2 analytically ! ! D40 D(4,5,11,12) -0.1165 calculate D2E/DX2 analytically ! ! D41 D(4,5,11,15) -179.6625 calculate D2E/DX2 analytically ! ! D42 D(6,5,11,12) -179.3347 calculate D2E/DX2 analytically ! ! D43 D(6,5,11,15) 1.1192 calculate D2E/DX2 analytically ! ! D44 D(1,6,17,18) 57.1785 calculate D2E/DX2 analytically ! ! D45 D(1,6,17,19) -57.7485 calculate D2E/DX2 analytically ! ! D46 D(5,6,17,18) 173.4133 calculate D2E/DX2 analytically ! ! D47 D(5,6,17,19) 58.4864 calculate D2E/DX2 analytically ! ! D48 D(10,6,17,18) -64.9291 calculate D2E/DX2 analytically ! ! D49 D(10,6,17,19) -179.8561 calculate D2E/DX2 analytically ! ! D50 D(6,17,19,3) 3.9234 calculate D2E/DX2 analytically ! ! D51 D(18,17,19,3) -106.9614 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 -0.473613 -0.345689 1.713816 2 6 0 -0.073739 -1.513712 1.184745 3 6 0 0.493908 -1.423844 -0.209258 4 6 0 1.590597 -0.356927 -0.215704 5 6 0 1.101186 0.944992 0.305627 6 6 0 -0.301080 0.861188 0.850445 7 1 0 -0.935645 -0.225579 2.686813 8 1 0 -0.152667 -2.480884 1.658672 9 1 0 0.793430 -2.392729 -0.655586 10 1 0 -0.646575 1.795012 1.328820 11 6 0 1.799505 2.083734 0.292116 12 1 0 2.801802 2.162854 -0.104341 13 6 0 2.829422 -0.608185 -0.638540 14 1 0 3.146793 -1.571543 -1.013625 15 1 0 1.426977 3.019502 0.681356 16 1 0 3.621022 0.128805 -0.643256 17 16 0 -1.329595 0.489613 -0.679806 18 8 0 -2.687074 0.234629 -0.218249 19 8 0 -0.535508 -0.947872 -1.107257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343166 0.000000 3 C 2.407640 1.507828 0.000000 4 C 2.825621 2.463620 1.530059 0.000000 5 C 2.475650 2.863306 2.499055 1.485362 0.000000 6 C 1.493897 2.409065 2.641278 2.489763 1.506718 7 H 1.083800 2.158327 3.444806 3.850162 3.344990 8 H 2.159885 1.079934 2.241552 3.326176 3.890951 9 H 3.377845 2.216184 1.107998 2.230126 3.486979 10 H 2.181911 3.361035 3.745320 3.467179 2.196389 11 C 3.618065 4.153005 3.776118 2.501670 1.335877 12 H 4.508528 4.842274 4.266355 2.797984 2.131515 13 C 4.063560 3.545799 2.510818 1.332895 2.508108 14 H 4.695635 3.899744 2.776080 2.129253 3.501126 15 H 4.000340 4.801622 4.626785 3.497393 2.133285 16 H 4.748365 4.437421 3.518226 2.131047 2.813558 17 S 2.675792 3.011152 2.684753 3.075637 2.662170 18 O 2.994838 3.443053 3.587375 4.318381 3.889727 19 O 2.885291 2.405552 1.446598 2.380001 2.873663 6 7 8 9 10 6 C 0.000000 7 H 2.226203 0.000000 8 H 3.441613 2.599332 0.000000 9 H 3.748874 4.342565 2.501732 0.000000 10 H 1.104643 2.451630 4.316947 4.852695 0.000000 11 C 2.493754 4.306802 5.149193 4.684981 2.672344 12 H 3.497689 5.240578 5.779394 5.009068 3.752407 13 C 3.765126 5.037865 4.204407 2.707425 4.661374 14 H 4.613108 5.671962 4.342178 2.518106 5.586625 15 H 2.770034 4.487135 5.805571 5.610797 2.493632 16 H 4.260330 5.654923 5.133232 3.788609 4.987756 17 S 1.880845 3.464220 3.959481 3.579905 2.491016 18 O 2.688428 3.423256 4.161738 4.382714 2.998642 19 O 2.675864 3.882883 3.185444 2.014372 3.670179 11 12 13 14 15 11 C 0.000000 12 H 1.080758 0.000000 13 C 3.028742 2.822196 0.000000 14 H 4.108674 3.858955 1.081421 0.000000 15 H 1.079789 1.800364 4.107200 5.187333 0.000000 16 H 2.831006 2.258075 1.081576 1.803677 3.863231 17 S 3.643778 4.494367 4.301661 4.939418 3.981431 18 O 4.879452 5.818830 5.596312 6.158643 5.048784 19 O 4.074453 4.671198 3.414357 3.735917 4.773944 16 17 18 19 16 H 0.000000 17 S 4.963882 0.000000 18 O 6.323282 1.456296 0.000000 19 O 4.318711 1.696954 2.611107 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 -0.541118 -0.127359 1.716508 2 6 0 -0.171278 -1.361340 1.336242 3 6 0 0.401729 -1.457391 -0.055154 4 6 0 1.526445 -0.428299 -0.185795 5 6 0 1.070682 0.939922 0.169945 6 6 0 -0.334554 0.960024 0.713184 7 1 0 -1.002000 0.122807 2.664994 8 1 0 -0.277004 -2.260942 1.924286 9 1 0 0.676366 -2.481059 -0.378168 10 1 0 -0.656153 1.954024 1.072033 11 6 0 1.799097 2.049828 0.021325 12 1 0 2.804045 2.053668 -0.376297 13 6 0 2.759100 -0.761654 -0.567951 14 1 0 3.051565 -1.771598 -0.820833 15 1 0 1.450729 3.035569 0.291322 16 1 0 3.570048 -0.051715 -0.658267 17 16 0 -1.369113 0.431227 -0.765884 18 8 0 -2.733945 0.270144 -0.284131 19 8 0 -0.612605 -1.067990 -1.010214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651832 0.9800479 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 351.2264935931 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 3\Ex3 Extension\Product Optimisation Non aromatic Xylylene Endo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.340880973559E-01 A.U. after 2 cycles NFock= 1 Conv=0.79D-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=6.14D-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 -0.38629 -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 4.062007 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.269315 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.838369 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047431 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.909697 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.422856 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845601 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830683 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850706 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.818490 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.384550 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834863 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.320848 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841006 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838194 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840579 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.812493 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.659603 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.572709 Mulliken charges: 1 1 C -0.062007 2 C -0.269315 3 C 0.161631 4 C -0.047431 5 C 0.090303 6 C -0.422856 7 H 0.154399 8 H 0.169317 9 H 0.149294 10 H 0.181510 11 C -0.384550 12 H 0.165137 13 C -0.320848 14 H 0.158994 15 H 0.161806 16 H 0.159421 17 S 1.187507 18 O -0.659603 19 O -0.572709 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092392 2 C -0.099998 3 C 0.310925 4 C -0.047431 5 C 0.090303 6 C -0.241347 11 C -0.057606 13 C -0.002433 17 S 1.187507 18 O -0.659603 19 O -0.572709 APT charges: 1 1 C 0.005142 2 C -0.387702 3 C 0.368124 4 C -0.057780 5 C 0.227689 6 C -0.587318 7 H 0.172483 8 H 0.204253 9 H 0.105455 10 H 0.174034 11 C -0.514758 12 H 0.186285 13 C -0.411256 14 H 0.206537 15 H 0.210540 16 H 0.174688 17 S 1.476253 18 O -0.775104 19 O -0.777551 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177625 2 C -0.183449 3 C 0.473579 4 C -0.057780 5 C 0.227689 6 C -0.413285 11 C -0.117933 13 C -0.030031 17 S 1.476253 18 O -0.775104 19 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= 3.512264935931D+02 E-N=-6.304228130700D+02 KE=-3.450288602681D+01 Exact polarizability: 118.140 -7.060 107.593 -5.891 8.024 57.158 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 --- -0.6143 -0.2258 -0.1790 0.6707 0.9610 1.3082 Low frequencies --- 61.5193 114.7530 173.0972 Diagonal vibrational polarizability: 21.1069109 26.0201661 22.2789362 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 -- 61.5193 114.7530 173.0972 Red. masses -- 3.9445 6.6752 5.4262 Frc consts -- 0.0088 0.0518 0.0958 IR Inten -- 0.3074 3.4163 5.5002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.02 -0.03 0.16 -0.10 0.13 -0.01 -0.06 2 6 0.02 0.06 0.09 -0.09 0.13 -0.07 0.20 0.00 -0.03 3 6 0.01 -0.01 0.09 -0.03 0.06 -0.05 0.03 0.00 -0.10 4 6 -0.03 0.02 -0.04 0.02 0.00 -0.01 0.01 0.03 -0.10 5 6 0.01 0.01 0.05 0.07 0.02 -0.03 -0.01 0.02 -0.09 6 6 -0.02 0.02 -0.03 0.02 0.11 -0.15 -0.02 -0.03 -0.12 7 1 -0.04 0.11 0.00 -0.03 0.21 -0.12 0.20 0.01 -0.03 8 1 0.04 0.09 0.14 -0.15 0.15 -0.05 0.35 0.03 0.03 9 1 0.03 -0.02 0.16 -0.07 0.03 0.00 0.06 0.01 -0.12 10 1 -0.05 0.03 -0.10 0.04 0.14 -0.22 -0.06 -0.03 -0.14 11 6 0.09 -0.01 0.26 0.22 -0.05 0.19 0.06 0.01 0.18 12 1 0.13 -0.02 0.36 0.28 -0.13 0.36 0.11 0.03 0.30 13 6 -0.10 0.06 -0.30 0.02 -0.08 0.06 0.10 0.02 0.21 14 1 -0.13 0.07 -0.38 -0.03 -0.10 0.09 0.17 0.02 0.30 15 1 0.11 -0.03 0.34 0.28 -0.03 0.22 0.06 -0.02 0.28 16 1 -0.13 0.08 -0.45 0.06 -0.12 0.08 0.12 0.03 0.37 17 16 0.03 -0.05 -0.04 -0.11 -0.03 -0.02 -0.10 -0.08 -0.04 18 8 0.00 0.02 -0.10 0.01 -0.31 0.26 -0.10 0.25 0.05 19 8 -0.02 -0.10 0.09 0.06 0.10 -0.13 -0.15 -0.12 0.05 4 5 6 A A A Frequencies -- 217.1326 288.5262 300.3964 Red. masses -- 6.8225 8.0464 3.0534 Frc consts -- 0.1895 0.3947 0.1623 IR Inten -- 19.7619 10.7119 2.0120 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 0.11 0.08 0.02 0.02 0.06 0.02 0.03 2 6 0.18 0.04 0.05 -0.07 0.00 -0.06 0.08 0.02 0.05 3 6 -0.07 0.04 -0.06 -0.14 -0.01 -0.09 0.01 0.01 0.03 4 6 -0.04 0.00 -0.07 -0.18 0.08 -0.10 0.04 -0.01 0.02 5 6 -0.01 0.01 -0.04 -0.02 0.11 -0.03 0.00 -0.02 -0.01 6 6 0.00 0.02 0.06 0.03 0.04 0.03 -0.03 -0.03 -0.04 7 1 0.47 0.04 0.23 0.22 0.03 0.08 0.15 0.06 0.07 8 1 0.36 0.05 0.10 -0.13 -0.01 -0.10 0.20 0.04 0.10 9 1 -0.13 0.03 -0.10 -0.01 0.00 -0.02 -0.04 0.00 0.03 10 1 0.05 0.02 0.10 -0.08 0.01 0.03 -0.05 -0.03 -0.06 11 6 0.06 -0.03 0.05 -0.12 0.19 0.07 -0.19 0.11 0.08 12 1 0.06 -0.07 0.04 -0.15 0.35 -0.01 -0.16 0.34 0.16 13 6 -0.03 -0.10 0.08 -0.16 -0.06 0.11 -0.04 -0.25 -0.04 14 1 -0.09 -0.13 0.13 -0.23 -0.10 0.16 -0.27 -0.33 0.01 15 1 0.13 -0.03 0.12 -0.20 0.11 0.26 -0.41 0.03 0.10 16 1 0.04 -0.17 0.15 -0.06 -0.16 0.22 0.09 -0.42 -0.16 17 16 -0.03 0.13 0.05 0.20 0.03 -0.06 -0.02 -0.01 -0.03 18 8 -0.11 -0.29 -0.34 0.29 -0.11 0.15 -0.01 0.05 0.02 19 8 -0.13 0.05 0.05 -0.23 -0.23 -0.03 0.12 0.09 -0.07 7 8 9 A A A Frequencies -- 349.0638 362.3157 394.3631 Red. masses -- 3.9286 4.6307 2.7057 Frc consts -- 0.2820 0.3582 0.2479 IR Inten -- 8.4716 12.1474 5.3241 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.06 0.16 0.05 0.00 0.00 -0.07 -0.08 -0.02 2 6 -0.06 0.02 0.02 -0.17 -0.02 -0.13 0.16 -0.03 0.03 3 6 -0.10 -0.04 0.00 0.05 0.07 -0.03 0.03 0.05 -0.02 4 6 -0.11 -0.02 0.05 0.02 0.13 0.01 -0.06 0.12 0.06 5 6 -0.07 0.00 0.03 0.11 0.16 0.03 -0.06 0.11 0.10 6 6 -0.04 0.00 0.05 0.11 0.04 0.08 -0.08 0.01 0.04 7 1 0.63 0.12 0.34 0.04 -0.04 0.01 -0.18 -0.16 -0.06 8 1 -0.05 0.02 0.03 -0.51 -0.10 -0.30 0.42 -0.02 0.08 9 1 -0.09 -0.05 0.06 0.21 0.10 0.00 0.09 0.08 -0.08 10 1 -0.14 -0.01 -0.04 0.05 0.03 0.05 -0.18 -0.04 0.08 11 6 0.04 -0.08 -0.02 0.11 0.16 -0.02 0.12 -0.03 -0.07 12 1 0.04 -0.22 -0.03 0.08 0.15 -0.10 0.11 -0.33 -0.13 13 6 -0.09 0.12 0.03 -0.05 -0.11 0.00 -0.13 -0.07 0.02 14 1 0.03 0.17 -0.01 -0.29 -0.20 0.01 -0.37 -0.13 -0.05 15 1 0.16 -0.03 -0.05 0.14 0.17 -0.01 0.37 0.09 -0.20 16 1 -0.18 0.23 0.05 0.12 -0.32 -0.04 0.03 -0.26 0.04 17 16 0.01 -0.09 -0.03 -0.02 -0.14 0.11 0.00 -0.02 -0.05 18 8 0.00 0.08 0.00 -0.12 0.04 -0.12 0.03 0.00 0.04 19 8 0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 0.01 -0.01 10 11 12 A A A Frequencies -- 445.7066 470.3736 529.7512 Red. masses -- 3.3157 3.8525 3.1601 Frc consts -- 0.3881 0.5022 0.5225 IR Inten -- 15.1677 4.3071 20.8773 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.01 -0.12 0.12 0.05 -0.03 -0.01 0.18 2 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 -0.05 0.02 0.05 3 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 0.14 0.04 4 6 0.08 -0.03 0.21 0.05 -0.04 -0.05 0.07 0.04 -0.13 5 6 0.14 -0.01 0.21 0.01 -0.11 0.17 0.03 -0.02 0.05 6 6 0.04 -0.03 -0.06 -0.03 0.08 0.09 0.05 -0.09 0.12 7 1 0.28 0.06 0.05 -0.21 0.01 0.03 -0.05 -0.03 0.17 8 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 -0.16 -0.07 -0.12 9 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 -0.05 0.12 0.04 10 1 -0.02 -0.04 -0.09 0.01 0.14 -0.06 0.01 -0.08 0.05 11 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 0.01 -0.02 -0.01 12 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 -0.21 0.04 -0.58 13 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 0.10 -0.02 -0.01 14 1 -0.08 0.12 -0.53 -0.02 0.06 -0.48 0.09 -0.04 0.06 15 1 -0.24 0.09 -0.48 -0.13 -0.08 -0.06 0.23 -0.08 0.51 16 1 0.06 0.01 0.21 0.18 -0.08 0.47 0.15 -0.06 0.02 17 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 -0.05 -0.03 -0.14 18 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 0.01 -0.02 0.03 19 8 -0.12 -0.03 0.04 -0.05 -0.08 -0.13 -0.06 0.05 0.03 13 14 15 A A A Frequencies -- 560.0044 609.5823 615.3923 Red. masses -- 2.6952 2.2199 1.6003 Frc consts -- 0.4980 0.4860 0.3571 IR Inten -- 8.0562 10.6982 7.2857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.07 -0.09 -0.03 0.12 0.02 0.02 -0.04 2 6 0.07 -0.03 0.10 0.00 0.02 0.07 0.03 0.03 -0.06 3 6 -0.11 -0.07 0.03 -0.07 0.09 0.00 0.03 -0.04 -0.03 4 6 -0.10 -0.06 0.01 0.04 0.02 -0.01 0.03 -0.02 0.10 5 6 0.16 0.02 0.03 0.05 0.02 -0.03 0.01 -0.02 0.10 6 6 0.15 -0.02 -0.01 0.03 -0.12 0.01 -0.01 0.06 0.01 7 1 -0.27 0.02 -0.17 -0.12 0.02 0.08 0.09 -0.02 0.00 8 1 0.32 0.04 0.26 0.22 -0.02 0.06 0.06 0.05 -0.01 9 1 -0.19 -0.08 0.00 0.00 0.07 0.11 0.07 -0.03 -0.02 10 1 0.17 -0.01 -0.02 0.05 -0.10 0.01 -0.02 0.06 0.00 11 6 0.05 0.11 -0.01 0.05 0.04 -0.01 -0.02 -0.01 0.00 12 1 -0.10 0.37 -0.36 0.23 0.00 0.44 -0.17 0.03 -0.39 13 6 -0.08 0.05 0.03 0.04 0.01 -0.01 0.00 -0.01 -0.01 14 1 0.08 0.13 -0.07 0.15 -0.06 0.38 0.11 -0.10 0.48 15 1 0.00 0.01 0.34 -0.14 0.09 -0.45 0.11 -0.05 0.29 16 1 -0.18 0.19 0.17 -0.05 0.07 -0.40 -0.15 0.08 -0.60 17 16 -0.01 -0.04 0.01 -0.01 0.03 0.01 -0.02 0.04 0.00 18 8 -0.03 0.00 -0.03 -0.02 0.00 0.00 -0.02 0.00 0.01 19 8 0.00 0.06 -0.08 -0.03 -0.10 -0.14 0.00 -0.09 -0.03 16 17 18 A A A Frequencies -- 629.4945 699.5890 752.8096 Red. masses -- 2.6792 3.4280 4.6442 Frc consts -- 0.6255 0.9885 1.5507 IR Inten -- 58.3102 41.8993 4.2598 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.04 0.02 0.01 0.00 0.00 0.05 2 6 -0.04 -0.03 0.06 0.06 0.02 -0.02 0.05 0.03 -0.02 3 6 0.03 -0.02 0.04 0.08 -0.11 0.03 -0.02 0.03 -0.02 4 6 0.01 0.03 -0.01 -0.09 -0.03 -0.12 0.11 -0.07 0.35 5 6 0.00 0.02 -0.04 0.01 -0.02 0.02 -0.12 0.04 -0.34 6 6 -0.04 -0.06 -0.08 0.13 0.15 0.23 0.06 0.07 0.15 7 1 0.11 0.09 0.04 -0.31 -0.21 -0.08 -0.31 -0.19 -0.05 8 1 -0.02 -0.02 0.07 -0.27 0.02 -0.08 0.09 0.00 -0.06 9 1 0.20 -0.04 0.24 0.10 -0.14 0.12 -0.05 0.05 -0.11 10 1 -0.02 -0.06 -0.02 0.25 0.12 0.34 0.19 0.05 0.26 11 6 0.02 0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 12 1 -0.10 0.02 -0.32 0.12 0.04 0.37 0.03 0.07 0.06 13 6 0.01 0.00 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.03 14 1 -0.17 0.06 -0.47 0.03 0.01 0.05 -0.09 0.07 -0.45 15 1 0.19 -0.02 0.32 -0.24 0.02 -0.33 0.10 -0.07 0.41 16 1 0.17 -0.13 0.46 -0.08 0.04 0.14 0.02 0.00 -0.01 17 16 -0.04 0.12 0.02 -0.08 0.04 -0.10 -0.01 -0.02 -0.03 18 8 -0.05 0.01 0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 19 8 0.12 -0.19 -0.08 0.09 -0.09 0.00 -0.08 -0.03 -0.07 19 20 21 A A A Frequencies -- 819.6464 841.1119 860.3339 Red. masses -- 2.2645 3.9867 1.9116 Frc consts -- 0.8964 1.6618 0.8337 IR Inten -- 11.3628 4.8999 7.3608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.07 -0.15 0.00 0.19 -0.04 -0.02 -0.06 2 6 -0.11 -0.07 0.01 -0.03 0.16 -0.21 -0.08 -0.03 -0.03 3 6 -0.08 -0.08 0.02 0.08 -0.13 -0.11 0.01 0.13 0.01 4 6 0.07 -0.04 -0.06 -0.06 -0.07 0.04 -0.03 0.08 0.01 5 6 -0.02 0.08 0.00 0.07 0.04 -0.06 0.02 -0.10 -0.03 6 6 -0.06 0.13 0.10 -0.04 -0.13 -0.01 0.09 0.03 0.02 7 1 0.48 -0.01 0.20 0.31 -0.09 0.41 0.39 0.10 0.11 8 1 0.51 0.09 0.37 0.43 0.12 -0.16 0.51 0.01 0.13 9 1 -0.14 -0.10 0.04 0.03 -0.15 -0.08 0.22 0.17 0.02 10 1 -0.07 0.07 0.23 -0.04 -0.11 -0.09 0.34 0.06 0.12 11 6 0.02 0.08 0.00 0.09 0.08 -0.03 -0.01 -0.11 -0.01 12 1 0.04 -0.05 0.02 0.10 0.27 0.03 -0.01 0.15 0.05 13 6 0.12 -0.04 -0.04 -0.09 -0.03 0.02 -0.06 0.06 0.03 14 1 0.21 -0.01 -0.07 0.11 0.06 -0.05 -0.27 -0.02 0.07 15 1 0.16 0.15 -0.08 -0.03 0.03 0.04 -0.30 -0.22 0.07 16 1 0.13 -0.03 0.01 -0.24 0.17 0.07 0.05 -0.08 -0.02 17 16 0.00 -0.01 -0.01 -0.01 0.02 -0.02 -0.01 -0.01 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.08 0.01 0.15 0.03 -0.02 0.03 22 23 24 A A A Frequencies -- 930.1070 947.8032 965.3816 Red. masses -- 1.7852 1.5816 1.5880 Frc consts -- 0.9099 0.8371 0.8720 IR Inten -- 7.6677 4.3798 1.9363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 -0.04 -0.02 0.01 -0.14 -0.01 -0.06 2 6 0.04 -0.03 0.02 0.05 -0.01 0.04 0.12 0.03 0.05 3 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 -0.02 0.01 4 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.01 5 6 0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 6 6 -0.07 0.07 0.00 -0.11 0.06 0.02 0.06 -0.03 0.01 7 1 0.16 -0.06 0.06 0.14 -0.09 0.12 0.64 0.18 0.26 8 1 -0.10 -0.16 -0.21 -0.30 -0.04 -0.06 -0.49 -0.03 -0.16 9 1 0.13 0.16 0.07 -0.08 -0.06 -0.02 -0.02 -0.02 -0.01 10 1 -0.13 0.03 0.03 -0.25 0.02 -0.04 0.26 0.00 0.12 11 6 0.04 -0.01 -0.02 0.12 -0.05 -0.05 -0.04 0.03 0.02 12 1 0.03 0.19 0.00 0.10 0.57 0.03 -0.03 -0.22 -0.01 13 6 -0.04 -0.13 -0.01 0.03 0.06 0.00 -0.01 0.01 0.01 14 1 0.55 0.12 -0.12 -0.24 -0.06 0.06 -0.04 0.00 -0.01 15 1 -0.13 -0.07 0.05 -0.42 -0.24 0.13 0.17 0.10 -0.06 16 1 -0.42 0.40 0.18 0.20 -0.18 -0.08 0.00 -0.01 -0.01 17 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.02 -0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.03 25 26 27 A A A Frequencies -- 1027.2302 1030.3090 1041.7785 Red. masses -- 3.5216 1.3596 1.3570 Frc consts -- 2.1894 0.8503 0.8677 IR Inten -- 105.1029 35.1286 108.4689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 -0.07 0.00 -0.02 0.00 0.01 0.00 0.01 0.01 -0.01 3 6 0.29 -0.11 0.15 -0.01 0.00 0.00 -0.02 0.01 0.01 4 6 -0.01 0.05 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.05 5 6 -0.03 0.01 0.00 -0.02 0.01 -0.05 0.00 0.00 -0.01 6 6 0.02 -0.07 0.04 -0.01 0.00 -0.01 -0.01 0.00 -0.01 7 1 0.09 0.07 0.03 -0.02 0.00 -0.01 -0.01 -0.04 -0.01 8 1 0.13 0.27 0.45 -0.01 0.00 -0.01 0.00 -0.01 -0.04 9 1 0.52 0.07 -0.03 -0.02 0.00 0.00 -0.06 -0.03 0.11 10 1 -0.17 -0.07 -0.10 0.06 -0.02 0.10 0.03 -0.02 0.08 11 6 0.03 -0.03 0.01 0.06 -0.02 0.15 0.02 0.00 0.04 12 1 -0.01 0.11 -0.05 -0.24 0.09 -0.61 -0.07 0.03 -0.19 13 6 -0.03 -0.07 0.02 -0.01 0.01 -0.05 0.04 -0.02 0.15 14 1 0.18 0.06 -0.15 0.05 -0.04 0.20 -0.19 0.10 -0.62 15 1 -0.14 -0.06 -0.06 -0.24 0.08 -0.60 -0.07 0.03 -0.19 16 1 -0.20 0.16 0.04 0.06 -0.04 0.20 -0.15 0.10 -0.63 17 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 28 29 30 A A A Frequencies -- 1069.4482 1076.7617 1086.2633 Red. masses -- 1.7458 4.2569 1.6082 Frc consts -- 1.1765 2.9079 1.1181 IR Inten -- 36.4397 180.4555 53.6236 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.09 -0.03 -0.04 0.02 0.02 0.03 -0.01 2 6 0.03 0.07 -0.13 0.01 -0.03 -0.03 -0.02 0.03 0.03 3 6 -0.03 0.05 0.14 0.00 0.04 0.06 -0.01 -0.01 -0.07 4 6 0.00 -0.02 0.01 -0.02 -0.03 0.00 0.01 0.03 0.00 5 6 0.01 0.00 0.01 0.03 -0.03 -0.04 -0.01 0.02 0.03 6 6 -0.03 -0.08 0.00 0.06 0.07 0.02 -0.06 -0.05 -0.02 7 1 0.05 -0.33 0.00 0.09 -0.20 0.11 -0.07 0.27 -0.12 8 1 0.03 0.11 -0.05 0.17 -0.18 -0.22 -0.14 0.15 0.19 9 1 -0.24 -0.19 0.70 -0.15 -0.01 0.04 0.00 0.06 -0.26 10 1 -0.04 -0.21 0.37 -0.23 0.21 -0.65 0.27 -0.21 0.75 11 6 0.00 0.00 -0.02 -0.04 0.01 0.04 0.02 -0.01 -0.02 12 1 0.03 0.01 0.05 -0.05 -0.19 -0.05 0.03 0.10 0.04 13 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 14 1 -0.05 -0.03 0.10 -0.13 -0.02 0.01 0.09 0.02 -0.02 15 1 0.02 -0.01 0.06 0.10 0.08 -0.10 -0.05 -0.05 0.08 16 1 0.07 -0.05 0.10 0.06 -0.05 -0.02 -0.05 0.05 -0.01 17 16 0.01 0.00 0.00 0.17 0.02 -0.05 0.06 -0.01 -0.02 18 8 -0.01 0.00 0.00 -0.34 -0.04 0.11 -0.12 -0.01 0.04 19 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 31 32 33 A A A Frequencies -- 1115.4257 1146.6063 1192.4108 Red. masses -- 1.7667 1.1696 1.2257 Frc consts -- 1.2950 0.9060 1.0268 IR Inten -- 89.1276 1.9937 3.3026 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 3 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 4 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 5 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 6 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 7 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 8 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 0.00 -0.06 -0.09 9 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.35 10 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 11 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 12 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 13 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 14 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 15 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.06 0.04 -0.02 16 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 17 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 34 35 36 A A A Frequencies -- 1198.2807 1230.0012 1262.9220 Red. masses -- 1.9597 2.0917 1.8213 Frc consts -- 1.6579 1.8645 1.7115 IR Inten -- 21.0868 8.1093 42.6340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 2 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 3 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 4 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 5 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 6 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 7 1 -0.01 0.03 -0.01 0.00 0.05 -0.02 -0.02 0.53 -0.22 8 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 9 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 10 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 11 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 12 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.29 0.04 13 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 14 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 15 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 16 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 17 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 18 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 37 38 39 A A A Frequencies -- 1311.2784 1313.6114 1330.6803 Red. masses -- 2.1600 2.4599 1.2072 Frc consts -- 2.1882 2.5009 1.2595 IR Inten -- 13.9292 7.3830 18.6831 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.11 0.02 0.09 -0.08 -0.01 -0.01 0.02 2 6 -0.07 0.03 0.16 -0.04 0.01 0.09 0.01 0.00 -0.01 3 6 0.05 0.00 -0.08 -0.01 -0.08 -0.04 -0.02 -0.01 0.01 4 6 -0.03 -0.07 0.00 0.08 0.17 0.01 0.03 -0.01 -0.01 5 6 -0.10 0.06 0.04 0.15 -0.10 -0.07 -0.07 -0.01 0.02 6 6 0.03 -0.10 0.02 -0.10 -0.04 0.09 0.05 0.02 -0.04 7 1 0.07 -0.63 0.14 0.00 -0.13 0.00 0.00 -0.04 0.02 8 1 0.19 -0.29 -0.35 0.15 -0.26 -0.32 -0.01 0.02 0.02 9 1 0.10 0.00 0.00 -0.12 -0.11 0.05 0.07 0.03 -0.03 10 1 0.16 0.00 -0.06 -0.12 -0.03 0.02 -0.07 -0.05 0.06 11 6 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 12 1 0.02 0.29 0.04 0.00 -0.26 -0.03 -0.01 0.57 0.08 13 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 -0.01 14 1 0.16 0.05 -0.03 -0.35 -0.13 0.07 -0.39 -0.16 0.08 15 1 0.09 0.04 -0.04 0.01 0.00 0.00 0.46 0.17 -0.16 16 1 0.16 -0.20 -0.09 -0.39 0.47 0.18 -0.24 0.33 0.12 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.1953 1734.3121 1790.8081 Red. masses -- 1.4351 8.5857 9.7849 Frc consts -- 1.5414 15.2153 18.4886 IR Inten -- 48.4854 12.5756 9.0874 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.15 0.55 0.12 -0.01 -0.02 0.00 2 6 0.00 0.00 0.00 0.17 -0.52 -0.21 0.00 0.01 0.00 3 6 0.01 -0.02 -0.01 -0.02 0.04 0.00 0.01 -0.01 -0.01 4 6 -0.01 0.11 0.02 -0.01 -0.01 0.00 -0.24 0.00 0.07 5 6 0.07 -0.09 -0.04 0.00 0.02 0.00 0.37 0.53 -0.08 6 6 -0.01 0.03 0.00 0.01 -0.05 -0.01 -0.05 -0.02 0.02 7 1 -0.01 0.04 -0.01 -0.11 0.02 0.30 0.00 0.02 0.00 8 1 0.00 -0.01 0.00 -0.05 -0.22 0.22 0.00 0.01 -0.01 9 1 -0.15 -0.06 0.04 -0.07 -0.09 0.19 -0.02 -0.03 -0.01 10 1 -0.16 -0.06 0.07 -0.07 -0.08 0.22 0.10 0.04 -0.05 11 6 -0.05 -0.04 0.01 0.00 -0.01 0.00 -0.29 -0.43 0.06 12 1 -0.02 0.37 0.06 0.00 0.01 0.00 -0.26 0.01 0.10 13 6 -0.07 0.00 0.02 0.01 0.00 0.00 0.20 -0.05 -0.06 14 1 0.51 0.21 -0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 15 1 0.47 0.17 -0.16 0.00 -0.01 0.00 0.10 -0.25 -0.08 16 1 0.22 -0.34 -0.12 0.00 0.00 0.00 0.08 0.08 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1804.9763 2706.3475 2719.9499 Red. masses -- 9.9167 1.0677 1.0706 Frc consts -- 19.0353 4.6075 4.6664 IR Inten -- 0.7784 56.4960 41.6790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 4 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 7 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 8 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 9 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 10 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 11 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 12 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 13 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 14 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 15 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 16 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7962 2728.9467 2756.4587 Red. masses -- 1.0942 1.0934 1.0730 Frc consts -- 4.7832 4.7974 4.8032 IR Inten -- 86.0994 70.6749 107.4326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.01 7 1 0.01 0.00 -0.01 -0.02 0.01 0.04 -0.38 0.22 0.79 8 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.04 0.34 -0.22 9 1 -0.02 0.09 0.03 -0.01 0.03 0.01 0.00 0.00 0.00 10 1 -0.03 0.09 0.03 0.08 -0.25 -0.09 -0.03 0.09 0.03 11 6 0.01 -0.01 -0.01 -0.06 0.04 0.03 0.00 0.00 0.00 12 1 -0.13 -0.01 0.05 0.64 0.05 -0.25 -0.02 0.00 0.01 13 6 -0.03 -0.08 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 14 1 -0.22 0.61 0.16 -0.05 0.13 0.04 0.00 0.01 0.00 15 1 -0.03 0.11 0.03 0.17 -0.59 -0.14 0.00 -0.01 0.00 16 1 0.56 0.43 -0.07 0.11 0.08 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3571 2781.2637 2789.7602 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5665 176.4920 145.1157 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.16 -0.09 -0.34 0.01 -0.01 -0.02 -0.02 0.01 0.05 8 1 0.08 0.76 -0.49 0.01 0.06 -0.04 -0.01 -0.06 0.04 9 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 10 1 0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.04 0.01 11 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.01 12 1 0.03 0.00 -0.01 0.29 0.00 -0.12 0.56 0.00 -0.22 13 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 14 1 0.02 -0.07 -0.02 -0.17 0.59 0.15 0.09 -0.31 -0.08 15 1 -0.01 0.03 0.01 -0.11 0.32 0.09 -0.21 0.58 0.16 16 1 0.06 0.05 -0.01 -0.45 -0.39 0.05 0.25 0.21 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.809431841.482582089.15275 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: 88.51 165.10 249.05 312.41 415.12 (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 1338.21 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 1886.63 1889.99 1914.55 1942.63 2495.29 2576.57 2596.96 3893.83 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 0.138763D-45 -45.857726 -105.591316 Total V=0 0.100060D+17 16.000259 36.841958 Vib (Bot) 0.221752D-59 -59.654132 -137.358714 Vib (Bot) 1 0.335611D+01 0.525837 1.210784 Vib (Bot) 2 0.178297D+01 0.251143 0.578278 Vib (Bot) 3 0.116305D+01 0.065598 0.151046 Vib (Bot) 4 0.912070D+00 -0.039972 -0.092039 Vib (Bot) 5 0.663325D+00 -0.178274 -0.410490 Vib (Bot) 6 0.632945D+00 -0.198634 -0.457372 Vib (Bot) 7 0.528876D+00 -0.276646 -0.637001 Vib (Bot) 8 0.505105D+00 -0.296618 -0.682989 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386091D+00 -0.413310 -0.951682 Vib (Bot) 11 0.358483D+00 -0.445531 -1.025873 Vib (Bot) 12 0.301965D+00 -0.520044 -1.197446 Vib (Bot) 13 0.277537D+00 -0.556680 -1.281802 Vib (Bot) 14 0.242537D+00 -0.615222 -1.416601 Vib (Bot) 15 0.238793D+00 -0.621979 -1.432159 Vib (V=0) 0.159902D+03 2.203853 5.074560 Vib (V=0) 1 0.389316D+01 0.590302 1.359220 Vib (V=0) 2 0.235175D+01 0.371390 0.855158 Vib (V=0) 3 0.176597D+01 0.246984 0.568701 Vib (V=0) 4 0.154013D+01 0.187558 0.431867 Vib (V=0) 5 0.133066D+01 0.124068 0.285677 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 0.109062 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 0.000005880 0.000018633 -0.000013284 2 6 -0.000010653 -0.000010027 -0.000004576 3 6 0.000019510 0.000012056 0.000011948 4 6 -0.000001894 -0.000003892 -0.000004829 5 6 0.000000655 -0.000004686 -0.000006365 6 6 0.000003577 -0.000007095 0.000029648 7 1 -0.000003340 -0.000002550 0.000002424 8 1 0.000000697 0.000002513 -0.000000776 9 1 0.000001547 -0.000000659 -0.000002865 10 1 -0.000000431 -0.000000616 -0.000002476 11 6 0.000006390 0.000001800 0.000005167 12 1 -0.000000976 0.000001222 -0.000002502 13 6 -0.000006071 0.000001870 -0.000003874 14 1 0.000000846 -0.000000949 0.000003385 15 1 -0.000001462 0.000001987 -0.000000739 16 1 -0.000000196 -0.000000727 0.000001913 17 16 -0.000020453 -0.000015261 -0.000003606 18 8 0.000023928 0.000004633 -0.000007671 19 8 -0.000017553 0.000001747 -0.000000921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029648 RMS 0.000008732 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025547 RMS 0.000004002 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 0.16369 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= 60.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007655 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 2.53822 0.00000 0.00000 0.00002 0.00002 2.53823 R2 2.82306 -0.00002 0.00000 -0.00008 -0.00008 2.82298 R3 2.04809 0.00000 0.00000 0.00002 0.00002 2.04811 R4 2.84938 0.00000 0.00000 -0.00002 -0.00002 2.84936 R5 2.04078 0.00000 0.00000 -0.00001 -0.00001 2.04077 R6 2.89139 -0.00001 0.00000 -0.00004 -0.00004 2.89135 R7 2.09381 0.00000 0.00000 0.00001 0.00001 2.09383 R8 2.73367 0.00001 0.00000 0.00006 0.00006 2.73373 R9 2.80693 0.00000 0.00000 -0.00001 -0.00001 2.80692 R10 2.51881 -0.00001 0.00000 0.00000 0.00000 2.51880 R11 2.84728 0.00000 0.00000 0.00000 0.00000 2.84728 R12 2.52444 0.00001 0.00000 0.00001 0.00001 2.52445 R13 2.08747 0.00000 0.00000 -0.00002 -0.00002 2.08746 R14 3.55428 0.00001 0.00000 0.00015 0.00015 3.55444 R15 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R16 2.04051 0.00000 0.00000 0.00001 0.00001 2.04051 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 2.75200 -0.00003 0.00000 -0.00006 -0.00006 2.75194 R20 3.20678 -0.00001 0.00000 -0.00006 -0.00006 3.20672 A1 2.02695 0.00000 0.00000 0.00003 0.00003 2.02699 A2 2.18574 0.00000 0.00000 -0.00006 -0.00006 2.18568 A3 2.06980 0.00000 0.00000 0.00003 0.00003 2.06983 A4 2.00911 0.00000 0.00000 -0.00002 -0.00002 2.00909 A5 2.19467 0.00000 0.00000 0.00000 0.00000 2.19467 A6 2.07900 0.00000 0.00000 0.00002 0.00002 2.07902 A7 1.89156 0.00000 0.00000 0.00009 0.00009 1.89165 A8 2.00652 0.00000 0.00000 0.00002 0.00002 2.00654 A9 1.90246 0.00000 0.00000 -0.00011 -0.00011 1.90235 A10 1.99797 0.00000 0.00000 -0.00003 -0.00003 1.99794 A11 1.85252 0.00000 0.00000 0.00005 0.00005 1.85256 A12 1.80290 0.00000 0.00000 -0.00003 -0.00003 1.80287 A13 1.95362 0.00000 0.00000 0.00003 0.00003 1.95365 A14 2.13657 0.00000 0.00000 -0.00002 -0.00002 2.13655 A15 2.19297 0.00000 0.00000 -0.00001 -0.00001 2.19296 A16 1.96580 0.00000 0.00000 -0.00001 -0.00001 1.96579 A17 2.17897 0.00000 0.00000 0.00001 0.00001 2.17898 A18 2.13835 0.00000 0.00000 0.00000 0.00000 2.13835 A19 1.94056 0.00000 0.00000 0.00008 0.00008 1.94064 A20 1.97854 0.00000 0.00000 0.00005 0.00005 1.97860 A21 1.82084 0.00000 0.00000 -0.00005 -0.00005 1.82079 A22 1.98303 0.00000 0.00000 0.00002 0.00002 1.98305 A23 1.79848 0.00000 0.00000 -0.00010 -0.00010 1.79838 A24 1.92657 0.00000 0.00000 -0.00003 -0.00003 1.92654 A25 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A26 2.15885 0.00000 0.00000 -0.00001 -0.00001 2.15884 A27 1.97007 0.00000 0.00000 0.00000 0.00000 1.97007 A28 2.15402 0.00000 0.00000 0.00000 0.00000 2.15403 A29 2.15697 0.00000 0.00000 -0.00001 -0.00001 2.15696 A30 1.97219 0.00000 0.00000 0.00000 0.00000 1.97219 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 0.00165 0.00000 0.00000 0.00003 0.00003 0.00167 D2 -3.10904 0.00000 0.00000 0.00003 0.00003 -3.10901 D3 3.10259 0.00000 0.00000 -0.00007 -0.00007 3.10252 D4 -0.00809 0.00000 0.00000 -0.00007 -0.00007 -0.00817 D5 -0.88466 0.00000 0.00000 0.00008 0.00008 -0.88459 D6 3.13908 0.00000 0.00000 -0.00007 -0.00007 3.13901 D7 1.04247 0.00000 0.00000 -0.00003 -0.00003 1.04244 D8 2.29474 0.00000 0.00000 0.00017 0.00017 2.29490 D9 0.03529 0.00000 0.00000 0.00003 0.00003 0.03532 D10 -2.06132 0.00000 0.00000 0.00006 0.00006 -2.06125 D11 0.91329 0.00000 0.00000 -0.00011 -0.00011 0.91319 D12 -3.10948 0.00000 0.00000 -0.00005 -0.00005 -3.10953 D13 -1.09564 -0.00001 0.00000 -0.00015 -0.00015 -1.09579 D14 -2.25701 0.00000 0.00000 -0.00011 -0.00011 -2.25712 D15 0.00340 0.00000 0.00000 -0.00005 -0.00005 0.00335 D16 2.01724 0.00000 0.00000 -0.00015 -0.00015 2.01709 D17 -0.94720 0.00000 0.00000 0.00008 0.00008 -0.94712 D18 2.18689 0.00000 0.00000 0.00001 0.00001 2.18690 D19 3.07083 0.00000 0.00000 -0.00001 -0.00001 3.07082 D20 -0.07827 0.00000 0.00000 -0.00008 -0.00008 -0.07835 D21 1.09412 0.00000 0.00000 0.00002 0.00002 1.09414 D22 -2.05497 0.00000 0.00000 -0.00006 -0.00006 -2.05503 D23 0.92469 0.00000 0.00000 0.00023 0.00023 0.92492 D24 -1.10931 0.00000 0.00000 0.00016 0.00016 -1.10916 D25 3.06604 0.00000 0.00000 0.00018 0.00018 3.06622 D26 0.10878 0.00000 0.00000 0.00001 0.00001 0.10879 D27 -3.02035 0.00000 0.00000 0.00000 0.00000 -3.02035 D28 -3.02502 0.00000 0.00000 0.00009 0.00009 -3.02493 D29 0.12904 0.00000 0.00000 0.00008 0.00008 0.12912 D30 0.01055 0.00000 0.00000 -0.00004 -0.00004 0.01050 D31 -3.13193 0.00000 0.00000 0.00005 0.00005 -3.13187 D32 -3.13961 0.00000 0.00000 -0.00013 -0.00013 -3.13974 D33 0.00110 0.00000 0.00000 -0.00003 -0.00003 0.00107 D34 0.78913 0.00000 0.00000 -0.00009 -0.00009 0.78904 D35 3.04620 0.00000 0.00000 0.00007 0.00007 3.04627 D36 -1.15232 0.00000 0.00000 -0.00002 -0.00002 -1.15234 D37 -2.36459 0.00000 0.00000 -0.00009 -0.00009 -2.36468 D38 -0.10752 0.00000 0.00000 0.00007 0.00007 -0.10745 D39 1.97714 0.00000 0.00000 -0.00001 -0.00001 1.97713 D40 -0.00203 0.00000 0.00000 0.00009 0.00009 -0.00194 D41 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D42 -3.12998 0.00000 0.00000 0.00009 0.00009 -3.12989 D43 0.01953 0.00000 0.00000 0.00000 0.00000 0.01953 D44 0.99795 0.00000 0.00000 0.00014 0.00014 0.99809 D45 -1.00790 0.00000 0.00000 0.00011 0.00011 -1.00780 D46 3.02663 0.00000 0.00000 0.00017 0.00017 3.02680 D47 1.02078 0.00000 0.00000 0.00013 0.00013 1.02091 D48 -1.13323 0.00000 0.00000 0.00012 0.00012 -1.13311 D49 -3.13908 0.00000 0.00000 0.00009 0.00009 -3.13900 D50 0.06848 0.00000 0.00000 -0.00020 -0.00020 0.06828 D51 -1.86683 0.00000 0.00000 -0.00020 -0.00020 -1.86703 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-7.810836D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3432 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4939 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5078 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0799 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5301 -DE/DX = 0.0 ! ! R7 R(3,9) 1.108 -DE/DX = 0.0 ! ! R8 R(3,19) 1.4466 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4854 -DE/DX = 0.0 ! ! R10 R(4,13) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5067 -DE/DX = 0.0 ! ! R12 R(5,11) 1.3359 -DE/DX = 0.0 ! ! R13 R(6,10) 1.1046 -DE/DX = 0.0 ! ! R14 R(6,17) 1.8808 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0808 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0798 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(13,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4563 -DE/DX = 0.0 ! ! R20 R(17,19) 1.697 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1357 -DE/DX = 0.0 ! ! A2 A(2,1,7) 125.2339 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.5908 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.1134 -DE/DX = 0.0 ! ! A5 A(1,2,8) 125.7454 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.1181 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.3784 -DE/DX = 0.0 ! ! A8 A(2,3,9) 114.9651 -DE/DX = 0.0 ! ! A9 A(2,3,19) 109.003 -DE/DX = 0.0 ! ! A10 A(4,3,9) 114.4751 -DE/DX = 0.0 ! ! A11 A(4,3,19) 106.1414 -DE/DX = 0.0 ! ! A12 A(9,3,19) 103.2986 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9343 -DE/DX = 0.0 ! ! A14 A(3,4,13) 122.4163 -DE/DX = 0.0 ! ! A15 A(5,4,13) 125.6479 -DE/DX = 0.0 ! ! A16 A(4,5,6) 112.6318 -DE/DX = 0.0 ! ! A17 A(4,5,11) 124.8456 -DE/DX = 0.0 ! ! A18 A(6,5,11) 122.5186 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.1859 -DE/DX = 0.0 ! ! A20 A(1,6,10) 113.3623 -DE/DX = 0.0 ! ! A21 A(1,6,17) 104.3265 -DE/DX = 0.0 ! ! A22 A(5,6,10) 113.6191 -DE/DX = 0.0 ! ! A23 A(5,6,17) 103.0455 -DE/DX = 0.0 ! ! A24 A(10,6,17) 110.3841 -DE/DX = 0.0 ! ! A25 A(5,11,12) 123.4292 -DE/DX = 0.0 ! ! A26 A(5,11,15) 123.6929 -DE/DX = 0.0 ! ! A27 A(12,11,15) 112.8765 -DE/DX = 0.0 ! ! A28 A(4,13,14) 123.4164 -DE/DX = 0.0 ! ! A29 A(4,13,16) 123.5851 -DE/DX = 0.0 ! ! A30 A(14,13,16) 112.9984 -DE/DX = 0.0 ! ! A31 A(6,17,18) 106.6462 -DE/DX = 0.0 ! ! A32 A(6,17,19) 96.6843 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.5746 -DE/DX = 0.0 ! ! A34 A(3,19,17) 117.0875 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0943 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -178.1349 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7655 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.4636 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -50.6876 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.8558 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 59.7291 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 131.4787 -DE/DX = 0.0 ! ! D9 D(7,1,6,10) 2.022 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -118.1047 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 52.3278 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -178.1603 -DE/DX = 0.0 ! ! D13 D(1,2,3,19) -62.7756 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -129.3173 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.1946 -DE/DX = 0.0 ! ! D16 D(8,2,3,19) 115.5793 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -54.2704 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) 125.2997 -DE/DX = 0.0 ! ! D19 D(9,3,4,5) 175.9455 -DE/DX = 0.0 ! ! D20 D(9,3,4,13) -4.4844 -DE/DX = 0.0 ! ! D21 D(19,3,4,5) 62.6887 -DE/DX = 0.0 ! ! D22 D(19,3,4,13) -117.7412 -DE/DX = 0.0 ! ! D23 D(2,3,19,17) 52.9809 -DE/DX = 0.0 ! ! D24 D(4,3,19,17) -63.559 -DE/DX = 0.0 ! ! D25 D(9,3,19,17) 175.671 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 6.2325 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -173.0533 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) -173.3209 -DE/DX = 0.0 ! ! D29 D(13,4,5,11) 7.3933 -DE/DX = 0.0 ! ! D30 D(3,4,13,14) 0.6042 -DE/DX = 0.0 ! ! D31 D(3,4,13,16) -179.4462 -DE/DX = 0.0 ! ! D32 D(5,4,13,14) -179.8865 -DE/DX = 0.0 ! ! D33 D(5,4,13,16) 0.063 -DE/DX = 0.0 ! ! D34 D(4,5,6,1) 45.2138 -DE/DX = 0.0 ! ! D35 D(4,5,6,10) 174.5345 -DE/DX = 0.0 ! ! D36 D(4,5,6,17) -66.0229 -DE/DX = 0.0 ! ! D37 D(11,5,6,1) -135.4813 -DE/DX = 0.0 ! ! D38 D(11,5,6,10) -6.1606 -DE/DX = 0.0 ! ! D39 D(11,5,6,17) 113.282 -DE/DX = 0.0 ! ! D40 D(4,5,11,12) -0.1165 -DE/DX = 0.0 ! ! D41 D(4,5,11,15) -179.6625 -DE/DX = 0.0 ! ! D42 D(6,5,11,12) -179.3347 -DE/DX = 0.0 ! ! D43 D(6,5,11,15) 1.1192 -DE/DX = 0.0 ! ! D44 D(1,6,17,18) 57.1785 -DE/DX = 0.0 ! ! D45 D(1,6,17,19) -57.7485 -DE/DX = 0.0 ! ! D46 D(5,6,17,18) 173.4133 -DE/DX = 0.0 ! ! D47 D(5,6,17,19) 58.4864 -DE/DX = 0.0 ! ! D48 D(10,6,17,18) -64.9291 -DE/DX = 0.0 ! ! D49 D(10,6,17,19) -179.8561 -DE/DX = 0.0 ! ! D50 D(6,17,19,3) 3.9234 -DE/DX = 0.0 ! ! 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WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 10:13:19 2017.