Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14924. 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 06-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\Computat ionalTS\Exercise3\Diels-Alder\o-xylylene\o-xylylene.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 -1.11392 -1.79011 0.00005 C 0.38608 -1.79021 -0.00001 C 0.97619 -0.49128 0. C 0.38371 0.71724 -0.00116 C -1.11629 0.71715 -0.00168 C -1.81389 -0.49105 -0.00068 H 2.07587 -0.4912 0.00063 H 0.93391 1.66938 -0.00122 H -1.66641 1.66943 -0.00263 H -2.91349 -0.49087 -0.00086 C 1.0357 -2.91626 0.00155 H 0.78134 -3.47356 0.87883 H 2.08774 -2.72111 -0.00447 C -1.76387 -2.91597 0.00059 H -1.50562 -3.4773 -0.87298 H -1.50507 -3.47679 0.87432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,6) 1.4756 estimate D2E/DX2 ! ! R3 R(1,14) 1.3 estimate D2E/DX2 ! ! R4 R(2,3) 1.4267 estimate D2E/DX2 ! ! R5 R(2,11) 1.3 estimate D2E/DX2 ! ! R6 R(3,4) 1.3459 estimate D2E/DX2 ! ! R7 R(3,7) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.5 estimate D2E/DX2 ! ! R9 R(4,8) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.321 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.9931 estimate D2E/DX2 ! ! A3 A(6,1,14) 121.6858 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.4285 estimate D2E/DX2 ! ! A5 A(1,2,11) 119.9849 estimate D2E/DX2 ! ! A6 A(3,2,11) 125.5866 estimate D2E/DX2 ! ! A7 A(2,3,4) 129.4508 estimate D2E/DX2 ! ! A8 A(2,3,7) 114.4368 estimate D2E/DX2 ! ! A9 A(4,3,7) 116.1124 estimate D2E/DX2 ! ! A10 A(3,4,5) 116.1134 estimate D2E/DX2 ! ! A11 A(3,4,8) 123.8617 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 121.6815 estimate D2E/DX2 ! ! A17 A(1,6,10) 118.3265 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(2,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(2,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A22 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.035 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 179.9532 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(14,1,2,11) -0.0547 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0125 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9868 estimate D2E/DX2 ! ! D7 D(14,1,6,5) -179.9795 estimate D2E/DX2 ! ! D8 D(14,1,6,10) -0.0052 estimate D2E/DX2 ! ! D9 D(2,1,14,15) -60.0182 estimate D2E/DX2 ! ! D10 D(2,1,14,16) 59.9818 estimate D2E/DX2 ! ! D11 D(6,1,14,15) 119.9736 estimate D2E/DX2 ! ! D12 D(6,1,14,16) -120.0264 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -0.0669 estimate D2E/DX2 ! ! D14 D(1,2,3,7) 179.9612 estimate D2E/DX2 ! ! D15 D(11,2,3,4) -179.9799 estimate D2E/DX2 ! ! D16 D(11,2,3,7) 0.0483 estimate D2E/DX2 ! ! D17 D(1,2,11,12) -60.324 estimate D2E/DX2 ! ! D18 D(1,2,11,13) 179.676 estimate D2E/DX2 ! ! D19 D(3,2,11,12) 119.5845 estimate D2E/DX2 ! ! D20 D(3,2,11,13) -0.4155 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 0.0434 estimate D2E/DX2 ! ! D22 D(2,3,4,8) -179.9884 estimate D2E/DX2 ! ! D23 D(7,3,4,5) -179.9851 estimate D2E/DX2 ! ! D24 D(7,3,4,8) -0.017 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D26 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D27 D(8,4,5,6) -179.9563 estimate D2E/DX2 ! ! D28 D(8,4,5,9) 0.0311 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.038 estimate D2E/DX2 ! ! D30 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 179.9746 estimate D2E/DX2 ! ! D32 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.113922 -1.790108 0.000053 2 6 0 0.386078 -1.790215 -0.000006 3 6 0 0.976193 -0.491278 0.000000 4 6 0 0.383714 0.717237 -0.001163 5 6 0 -1.116286 0.717153 -0.001678 6 6 0 -1.813887 -0.491053 -0.000682 7 1 0 2.075873 -0.491198 0.000634 8 1 0 0.933914 1.669380 -0.001222 9 1 0 -1.666408 1.669434 -0.002631 10 1 0 -2.913491 -0.490870 -0.000862 11 6 0 1.035700 -2.916265 0.001548 12 1 0 0.781341 -3.473558 0.878831 13 1 0 2.087736 -2.721114 -0.004473 14 6 0 -1.763867 -2.915972 0.000585 15 1 0 -1.505623 -3.477297 -0.872984 16 1 0 -1.505073 -3.476789 0.874319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500000 0.000000 3 C 2.460800 1.426700 0.000000 4 C 2.920563 2.507453 1.345935 0.000000 5 C 2.507262 2.923011 2.416356 1.500000 0.000000 6 C 1.475634 2.554930 2.790080 2.507870 1.395138 7 H 3.444119 2.131397 1.099680 2.079356 3.413209 8 H 4.020160 3.502702 2.161072 1.099680 2.260543 9 H 3.503381 4.022670 3.413506 2.260460 1.099761 10 H 2.219565 3.546188 3.889684 3.511564 2.165471 11 C 2.426748 1.300000 2.425717 3.691534 4.222887 12 H 2.682960 1.939648 3.115173 4.300611 4.683838 13 H 3.334278 1.939648 2.491529 3.837442 4.699728 14 C 1.300000 2.426849 3.658835 4.220464 3.690388 15 H 1.939648 2.680834 3.979676 4.682284 4.301647 16 H 1.939648 2.680565 3.979245 4.682290 4.302055 6 7 8 9 10 6 C 0.000000 7 H 3.889760 0.000000 8 H 3.495408 2.443803 0.000000 9 H 2.165516 4.321228 2.600322 0.000000 10 H 1.099604 4.989364 4.412392 2.494420 0.000000 11 C 3.741898 2.638732 4.586775 5.322597 4.634507 12 H 4.050196 3.367716 5.219921 5.763576 4.829293 13 H 4.493979 2.229953 4.539576 5.776721 5.475972 14 C 2.425435 4.541270 5.320101 4.586443 2.683795 15 H 3.126274 4.744166 5.761909 5.222280 3.414884 16 H 3.126597 4.743443 5.761795 5.222900 3.415449 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.799568 2.749601 3.856533 0.000000 15 H 2.745521 2.880812 3.773375 1.070000 0.000000 16 H 2.744347 2.286420 3.775128 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 0.601303 -0.787922 -0.017342 2 6 0 0.670553 0.710376 -0.034884 3 6 0 -0.599602 1.359951 -0.019694 4 6 0 -1.833978 0.824072 0.006572 5 6 0 -1.903047 -0.674241 0.023536 6 6 0 -0.728449 -1.426970 0.012142 7 1 0 -0.548980 2.458398 -0.031874 8 1 0 -2.759602 1.417724 0.016272 9 1 0 -2.879544 -1.179670 0.045167 10 1 0 -0.779322 -2.525324 0.024779 11 6 0 1.825205 1.307155 -0.060024 12 1 0 2.385451 1.036811 0.810573 13 1 0 1.678681 2.366970 -0.074989 14 6 0 1.695848 -1.489243 -0.028357 15 1 0 2.253104 -1.266758 -0.914284 16 1 0 2.283206 -1.247216 0.832651 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3922884 2.3300883 1.3987357 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.0652141188 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.268166980229 A.U. after 20 cycles NFock= 19 Conv=0.66D-08 -V/T= 1.0108 ********************************************************************** 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) Virtual (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 -- -1.11828 -1.03153 -1.00701 -0.91117 -0.83963 Alpha occ. eigenvalues -- -0.75616 -0.72057 -0.62207 -0.60259 -0.57681 Alpha occ. eigenvalues -- -0.55071 -0.52773 -0.51848 -0.49834 -0.46822 Alpha occ. eigenvalues -- -0.45826 -0.43955 -0.39302 -0.35752 -0.29144 Alpha virt. eigenvalues -- -0.06294 0.00977 0.02107 0.07722 0.12782 Alpha virt. eigenvalues -- 0.13656 0.14677 0.16021 0.17601 0.18250 Alpha virt. eigenvalues -- 0.19259 0.19975 0.20647 0.20870 0.21146 Alpha virt. eigenvalues -- 0.21762 0.22158 0.23306 0.23598 0.26964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.716576 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.026160 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.178095 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130917 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.098374 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221599 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.850455 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842526 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852294 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.824344 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.338067 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821604 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850425 0.000000 0.000000 0.000000 14 C 0.000000 4.645715 0.000000 0.000000 15 H 0.000000 0.000000 0.772177 0.000000 16 H 0.000000 0.000000 0.000000 0.830674 Mulliken charges: 1 1 C 0.283424 2 C -0.026160 3 C -0.178095 4 C -0.130917 5 C -0.098374 6 C -0.221599 7 H 0.149545 8 H 0.157474 9 H 0.147706 10 H 0.175656 11 C -0.338067 12 H 0.178396 13 H 0.149575 14 C -0.645715 15 H 0.227823 16 H 0.169326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.283424 2 C -0.026160 3 C -0.028550 4 C 0.026558 5 C 0.049333 6 C -0.045943 11 C -0.010096 14 C -0.248566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9084 Y= 2.3020 Z= 0.8325 Tot= 3.1039 N-N= 1.880652141188D+02 E-N=-3.254740686757D+02 KE=-2.474189214687D+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 0.016193947 0.127761209 0.002860017 2 6 -0.077629507 0.064229906 0.012465299 3 6 0.035979572 0.029614922 -0.017825558 4 6 -0.047317080 -0.001580846 -0.000855074 5 6 0.003496366 -0.032040771 -0.000937389 6 6 0.032725679 0.034856478 -0.018513484 7 1 0.003011372 -0.001380440 0.001798709 8 1 -0.006791479 -0.007351445 0.001655227 9 1 0.007576319 -0.006158806 0.002146186 10 1 0.007128035 -0.003231760 0.000627841 11 6 0.061366056 -0.012695065 0.054165834 12 1 -0.009678767 -0.045454848 -0.012325077 13 1 0.023093426 -0.023591158 -0.018631803 14 6 -0.004305032 -0.081192733 0.001109113 15 1 -0.047724753 -0.017107713 -0.017614437 16 1 0.002875848 -0.024676930 0.009874596 ------------------------------------------------------------------- Cartesian Forces: Max 0.127761209 RMS 0.034277084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.131076692 RMS 0.027659833 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00999 0.01286 0.01466 0.01635 0.01799 Eigenvalues --- 0.01875 0.01944 0.02201 0.02380 0.03412 Eigenvalues --- 0.03412 0.07285 0.07285 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22453 0.24434 0.25000 Eigenvalues --- 0.25000 0.31294 0.32377 0.33709 0.33718 Eigenvalues --- 0.33718 0.33726 0.34263 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.40181 0.45372 0.54240 Eigenvalues --- 0.67193 0.67193 RFO step: Lambda=-1.30838653D-01 EMin= 9.98952661D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.610 Iteration 1 RMS(Cart)= 0.08496267 RMS(Int)= 0.00691200 Iteration 2 RMS(Cart)= 0.00567136 RMS(Int)= 0.00346781 Iteration 3 RMS(Cart)= 0.00003075 RMS(Int)= 0.00346772 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00346772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 0.01852 0.00000 0.02661 0.02657 2.86116 R2 2.78854 -0.01373 0.00000 -0.01861 -0.01863 2.76991 R3 2.45664 0.13108 0.00000 0.09955 0.09955 2.55619 R4 2.69607 0.02755 0.00000 0.03324 0.03324 2.72931 R5 2.45664 0.10820 0.00000 0.08217 0.08217 2.53882 R6 2.54345 0.00086 0.00000 0.00168 0.00171 2.54516 R7 2.07809 0.00301 0.00000 0.00392 0.00392 2.08202 R8 2.83459 -0.03649 0.00000 -0.05070 -0.05067 2.78392 R9 2.07809 -0.00976 0.00000 -0.01272 -0.01272 2.06538 R10 2.63643 -0.04688 0.00000 -0.05030 -0.05029 2.58614 R11 2.07825 -0.00912 0.00000 -0.01189 -0.01189 2.06636 R12 2.07795 -0.00713 0.00000 -0.00928 -0.00928 2.06867 R13 2.02201 0.01587 0.00000 0.01923 0.01923 2.04124 R14 2.02201 0.01851 0.00000 0.02243 0.02243 2.04443 R15 2.02201 0.01184 0.00000 0.01434 0.01434 2.03635 R16 2.02201 0.02169 0.00000 0.02629 0.02629 2.04829 A1 2.06509 -0.00867 0.00000 -0.01338 -0.01346 2.05163 A2 2.09428 0.01508 0.00000 0.02390 0.02391 2.11818 A3 2.12382 -0.00641 0.00000 -0.01051 -0.01050 2.11332 A4 1.99715 -0.00510 0.00000 -0.00219 -0.00228 1.99487 A5 2.09413 0.01004 0.00000 0.01309 0.01306 2.10719 A6 2.19190 -0.00493 0.00000 -0.01088 -0.01090 2.18100 A7 2.25934 -0.02074 0.00000 -0.03096 -0.03094 2.22840 A8 1.99730 0.00893 0.00000 0.01247 0.01245 2.00974 A9 2.02654 0.01180 0.00000 0.01849 0.01846 2.04501 A10 2.02656 0.01238 0.00000 0.02077 0.02083 2.04739 A11 2.16180 -0.00391 0.00000 -0.00559 -0.00563 2.15617 A12 2.09483 -0.00848 0.00000 -0.01518 -0.01521 2.07961 A13 2.09448 0.00914 0.00000 0.00919 0.00923 2.10370 A14 2.09459 -0.00818 0.00000 -0.01217 -0.01219 2.08240 A15 2.09411 -0.00095 0.00000 0.00299 0.00296 2.09708 A16 2.12374 0.01299 0.00000 0.01659 0.01657 2.14031 A17 2.06519 -0.00985 0.00000 -0.01533 -0.01532 2.04986 A18 2.09426 -0.00314 0.00000 -0.00126 -0.00125 2.09300 A19 1.91063 0.05837 0.00000 0.13613 0.12467 2.03530 A20 1.91063 0.05098 0.00000 0.12063 0.10907 2.01970 A21 1.91063 -0.00863 0.00000 0.00943 -0.00727 1.90336 A22 1.91063 0.06799 0.00000 0.15193 0.14606 2.05669 A23 1.91063 0.02078 0.00000 0.05295 0.04668 1.95732 A24 1.91063 -0.01295 0.00000 -0.00835 -0.01774 1.89289 D1 0.00061 -0.00285 0.00000 -0.01142 -0.01147 -0.01086 D2 3.14078 0.00154 0.00000 0.00623 0.00630 -3.13611 D3 -3.14112 -0.00015 0.00000 -0.00033 -0.00030 -3.14142 D4 -0.00095 0.00424 0.00000 0.01733 0.01748 0.01652 D5 0.00022 0.00090 0.00000 0.00363 0.00363 0.00385 D6 3.14136 0.00208 0.00000 0.00857 0.00855 -3.13328 D7 -3.14123 -0.00185 0.00000 -0.00767 -0.00752 3.13443 D8 -0.00009 -0.00067 0.00000 -0.00272 -0.00260 -0.00269 D9 -1.04752 -0.04214 0.00000 -0.14281 -0.14610 -1.19361 D10 1.04688 -0.00364 0.00000 -0.02758 -0.02439 1.02249 D11 2.09393 -0.03935 0.00000 -0.13134 -0.13453 1.95941 D12 -2.09486 -0.00085 0.00000 -0.01610 -0.01282 -2.10767 D13 -0.00117 0.00343 0.00000 0.01361 0.01355 0.01238 D14 3.14092 0.00098 0.00000 0.00392 0.00386 -3.13841 D15 -3.14124 -0.00125 0.00000 -0.00522 -0.00512 3.13683 D16 0.00084 -0.00371 0.00000 -0.01492 -0.01481 -0.01397 D17 -1.05285 0.03266 0.00000 0.10009 0.10552 -0.94733 D18 3.13594 -0.02373 0.00000 -0.06869 -0.07412 3.06182 D19 2.08714 0.03757 0.00000 0.11987 0.12530 2.21244 D20 -0.00725 -0.01881 0.00000 -0.04891 -0.05434 -0.06159 D21 0.00076 -0.00160 0.00000 -0.00621 -0.00621 -0.00545 D22 -3.14139 -0.00272 0.00000 -0.01073 -0.01073 3.13107 D23 -3.14133 0.00089 0.00000 0.00363 0.00365 -3.13768 D24 -0.00030 -0.00023 0.00000 -0.00089 -0.00087 -0.00117 D25 0.00023 -0.00082 0.00000 -0.00345 -0.00344 -0.00321 D26 -3.14158 -0.00143 0.00000 -0.00600 -0.00595 3.13565 D27 -3.14083 0.00025 0.00000 0.00088 0.00087 -3.13996 D28 0.00054 -0.00036 0.00000 -0.00167 -0.00164 -0.00110 D29 -0.00066 0.00102 0.00000 0.00418 0.00424 0.00357 D30 3.14138 -0.00017 0.00000 -0.00085 -0.00079 3.14059 D31 3.14115 0.00163 0.00000 0.00673 0.00677 -3.13526 D32 0.00001 0.00043 0.00000 0.00170 0.00174 0.00175 Item Value Threshold Converged? Maximum Force 0.131077 0.000450 NO RMS Force 0.027660 0.000300 NO Maximum Displacement 0.437347 0.001800 NO RMS Displacement 0.085669 0.001200 NO Predicted change in Energy=-6.584536D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098673 -1.762773 0.002423 2 6 0 0.415102 -1.752451 0.030047 3 6 0 1.000725 -0.432271 0.018049 4 6 0 0.360138 0.752323 -0.000932 5 6 0 -1.112677 0.724001 -0.018100 6 6 0 -1.785196 -0.467881 -0.018380 7 1 0 2.102098 -0.408429 0.034693 8 1 0 0.874133 1.716868 0.000499 9 1 0 -1.666166 1.666989 -0.028062 10 1 0 -2.879782 -0.477209 -0.030263 11 6 0 1.109399 -2.902545 0.043736 12 1 0 0.862561 -3.607535 0.824018 13 1 0 2.185046 -2.802337 -0.014400 14 6 0 -1.795047 -2.922405 0.009821 15 1 0 -1.737057 -3.549814 -0.864363 16 1 0 -1.572609 -3.527042 0.881483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514062 0.000000 3 C 2.485548 1.444290 0.000000 4 C 2.907550 2.505569 1.346839 0.000000 5 C 2.486898 2.910196 2.409302 1.473187 0.000000 6 C 1.465774 2.548289 2.786386 2.468129 1.368526 7 H 3.475661 2.156935 1.101757 2.093571 3.408806 8 H 3.999983 3.499679 2.152935 1.092950 2.221158 9 H 3.476528 4.003452 3.394308 2.223344 1.093470 10 H 2.196837 3.533574 3.881068 3.465500 2.136753 11 C 2.485230 1.343484 2.472796 3.731146 4.253619 12 H 2.815067 2.066868 3.278868 4.465572 4.834556 13 H 3.444384 2.058382 2.649695 3.995758 4.828048 14 C 1.352678 2.500792 3.743952 4.260113 3.709809 15 H 2.086233 2.943173 4.241836 4.863345 4.401307 16 H 2.027315 2.797340 4.116451 4.777775 4.369457 6 7 8 9 10 6 C 0.000000 7 H 3.888110 0.000000 8 H 3.441731 2.454782 0.000000 9 H 2.138207 4.302454 2.540950 0.000000 10 H 1.094691 4.982778 4.348195 2.463829 0.000000 11 C 3.782872 2.684426 4.625601 5.346920 4.669186 12 H 4.192574 3.520477 5.387725 5.911100 4.953168 13 H 4.605705 2.395848 4.705521 5.899737 5.573056 14 C 2.454706 4.637718 5.352333 4.591360 2.675302 15 H 3.196297 5.041399 5.941736 5.283886 3.382668 16 H 3.195843 4.893492 5.853313 5.273896 3.441143 11 12 13 14 15 11 C 0.000000 12 H 1.080176 0.000000 13 H 1.081868 1.760754 0.000000 14 C 2.904712 2.862726 3.981977 0.000000 15 H 3.057108 3.100318 4.082162 1.077590 0.000000 16 H 2.878365 2.437177 3.930365 1.083910 1.753722 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 0.595525 -0.780170 -0.016109 2 6 0 0.647766 0.732971 -0.023919 3 6 0 -0.647270 1.372364 -0.018514 4 6 0 -1.857166 0.781139 0.005594 5 6 0 -1.889496 -0.691596 0.022463 6 6 0 -0.726466 -1.412751 0.009867 7 1 0 -0.625659 2.473874 -0.027263 8 1 0 -2.799569 1.334556 0.017704 9 1 0 -2.854279 -1.205626 0.047826 10 1 0 -0.762179 -2.506774 0.023556 11 6 0 1.825265 1.379155 -0.053767 12 1 0 2.538541 1.120993 0.715239 13 1 0 1.767708 2.456444 -0.134843 14 6 0 1.725556 -1.523645 -0.019709 15 1 0 2.333137 -1.511438 -0.909595 16 1 0 2.360019 -1.306834 0.831942 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2969749 2.2917603 1.3674781 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6625016961 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\Diels-Alder\o-xylylene\o-xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.002197 -0.000844 -0.004963 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.209109087718 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 1.0085 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 0.006372679 0.049521715 0.000909538 2 6 -0.045925931 0.007342529 0.015539057 3 6 0.028261125 0.009682321 -0.014202862 4 6 -0.028934122 -0.002821684 -0.001012386 5 6 0.004376628 -0.010482143 -0.000611967 6 6 0.014752510 0.009077188 -0.018702858 7 1 -0.000559821 -0.002223953 0.001535997 8 1 -0.002866310 -0.003968033 0.001215449 9 1 0.004333331 -0.001658954 0.002038388 10 1 0.002555851 -0.002932294 0.000606317 11 6 0.027677331 0.025720687 0.049320084 12 1 -0.010837569 -0.023419415 -0.020618501 13 1 0.005080323 -0.011181013 -0.014534762 14 6 0.033600519 -0.034125315 0.001959956 15 1 -0.042502200 0.003913016 -0.004793418 16 1 0.004615658 -0.012444651 0.001351966 ------------------------------------------------------------------- Cartesian Forces: Max 0.049521715 RMS 0.018998627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038828097 RMS 0.012369358 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.91D-02 DEPred=-6.58D-02 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 5.0454D-01 1.1936D+00 Trust test= 8.97D-01 RLast= 3.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01000 0.01290 0.01468 0.01641 0.01810 Eigenvalues --- 0.01875 0.01942 0.02200 0.02381 0.03245 Eigenvalues --- 0.03412 0.05870 0.06374 0.15626 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17457 0.21843 0.22356 0.24358 0.24972 Eigenvalues --- 0.25204 0.31750 0.32661 0.33704 0.33712 Eigenvalues --- 0.33723 0.33830 0.34276 0.37169 0.37230 Eigenvalues --- 0.37230 0.37913 0.40780 0.45630 0.54239 Eigenvalues --- 0.66729 0.84500 RFO step: Lambda=-6.28114384D-02 EMin= 9.99996647D-03 Quartic linear search produced a step of 1.22292. Iteration 1 RMS(Cart)= 0.08161125 RMS(Int)= 0.05923458 Iteration 2 RMS(Cart)= 0.05121408 RMS(Int)= 0.02075388 Iteration 3 RMS(Cart)= 0.01272633 RMS(Int)= 0.01654860 Iteration 4 RMS(Cart)= 0.00055934 RMS(Int)= 0.01653982 Iteration 5 RMS(Cart)= 0.00001743 RMS(Int)= 0.01653982 Iteration 6 RMS(Cart)= 0.00000072 RMS(Int)= 0.01653982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86116 -0.00978 0.03250 -0.09746 -0.06496 2.79620 R2 2.76991 -0.01100 -0.02279 -0.02150 -0.04450 2.72541 R3 2.55619 0.03877 0.12174 -0.07209 0.04965 2.60584 R4 2.72931 0.00860 0.04065 -0.02075 0.02011 2.74943 R5 2.53882 0.01907 0.10049 -0.09441 0.00608 2.54490 R6 2.54516 0.00276 0.00209 0.00784 0.01013 2.55529 R7 2.08202 -0.00058 0.00480 -0.01011 -0.00531 2.07670 R8 2.78392 -0.01804 -0.06197 -0.00088 -0.06285 2.72107 R9 2.06538 -0.00485 -0.01555 -0.00067 -0.01622 2.04916 R10 2.58614 -0.01729 -0.06150 0.02226 -0.03945 2.54669 R11 2.06636 -0.00364 -0.01454 0.00378 -0.01075 2.05560 R12 2.06867 -0.00254 -0.01135 0.00449 -0.00687 2.06180 R13 2.04124 0.00287 0.02352 -0.02207 0.00145 2.04269 R14 2.04443 0.00480 0.02743 -0.01911 0.00832 2.05275 R15 2.03635 -0.00068 0.01754 -0.02930 -0.01176 2.02460 R16 2.04829 0.00898 0.03215 -0.00710 0.02504 2.07334 A1 2.05163 -0.00094 -0.01647 0.01804 0.00118 2.05281 A2 2.11818 0.00159 0.02924 -0.03426 -0.00514 2.11305 A3 2.11332 -0.00067 -0.01284 0.01600 0.00303 2.11635 A4 1.99487 0.00367 -0.00279 0.03666 0.03350 2.02837 A5 2.10719 0.00242 0.01597 -0.01390 0.00135 2.10854 A6 2.18100 -0.00615 -0.01333 -0.02330 -0.03728 2.14372 A7 2.22840 -0.01558 -0.03784 -0.03977 -0.07730 2.15110 A8 2.00974 0.00546 0.01522 0.00496 0.01978 2.02952 A9 2.04501 0.01011 0.02258 0.03465 0.05677 2.10178 A10 2.04739 0.00743 0.02548 0.01532 0.04103 2.08843 A11 2.15617 -0.00305 -0.00688 -0.01112 -0.01817 2.13800 A12 2.07961 -0.00438 -0.01861 -0.00424 -0.02303 2.05658 A13 2.10370 0.00192 0.01128 -0.01289 -0.00178 2.10192 A14 2.08240 -0.00397 -0.01491 -0.00558 -0.02044 2.06196 A15 2.09708 0.00205 0.00362 0.01845 0.02212 2.11919 A16 2.14031 0.00347 0.02026 -0.01763 0.00215 2.14246 A17 2.04986 -0.00480 -0.01874 -0.00478 -0.02342 2.02645 A18 2.09300 0.00132 -0.00153 0.02233 0.02089 2.11390 A19 2.03530 0.02679 0.15246 0.06595 0.15297 2.18827 A20 2.01970 0.01981 0.13338 0.03455 0.10215 2.12185 A21 1.90336 -0.00406 -0.00889 0.09612 0.01786 1.92122 A22 2.05669 0.03883 0.17862 0.10930 0.24787 2.30456 A23 1.95732 0.00607 0.05709 0.01304 0.02768 1.98500 A24 1.89289 -0.00720 -0.02170 0.05524 -0.01321 1.87968 D1 -0.01086 -0.00195 -0.01403 -0.01740 -0.03253 -0.04340 D2 -3.13611 0.00135 0.00770 0.01753 0.02582 -3.11029 D3 -3.14142 0.00004 -0.00037 0.00484 0.00342 -3.13800 D4 0.01652 0.00333 0.02137 0.03977 0.06178 0.07830 D5 0.00385 0.00034 0.00444 -0.00089 0.00333 0.00718 D6 -3.13328 0.00155 0.01045 0.01804 0.02829 -3.10499 D7 3.13443 -0.00162 -0.00919 -0.02340 -0.03275 3.10168 D8 -0.00269 -0.00041 -0.00318 -0.00447 -0.00779 -0.01048 D9 -1.19361 -0.03710 -0.17867 -0.35167 -0.53935 -1.73296 D10 1.02249 -0.00644 -0.02982 -0.15984 -0.18076 0.84173 D11 1.95941 -0.03504 -0.16452 -0.32864 -0.50207 1.45734 D12 -2.10767 -0.00438 -0.01568 -0.13681 -0.14348 -2.25115 D13 0.01238 0.00247 0.01657 0.02564 0.04188 0.05426 D14 -3.13841 0.00054 0.00472 0.00360 0.00876 -3.12966 D15 3.13683 -0.00089 -0.00626 -0.01086 -0.01733 3.11950 D16 -0.01397 -0.00282 -0.01811 -0.03290 -0.05045 -0.06442 D17 -0.94733 0.02650 0.12904 0.18717 0.32603 -0.62131 D18 3.06182 -0.01665 -0.09064 -0.06719 -0.16679 2.89503 D19 2.21244 0.03006 0.15323 0.22542 0.38761 2.60005 D20 -0.06159 -0.01310 -0.06645 -0.02894 -0.10521 -0.16680 D21 -0.00545 -0.00125 -0.00759 -0.01358 -0.02073 -0.02618 D22 3.13107 -0.00211 -0.01312 -0.02351 -0.03618 3.09489 D23 -3.13768 0.00074 0.00446 0.00899 0.01392 -3.12376 D24 -0.00117 -0.00012 -0.00106 -0.00094 -0.00152 -0.00269 D25 -0.00321 -0.00058 -0.00420 -0.00731 -0.01093 -0.01413 D26 3.13565 -0.00119 -0.00727 -0.01685 -0.02367 3.11198 D27 -3.13996 0.00024 0.00107 0.00218 0.00380 -3.13616 D28 -0.00110 -0.00037 -0.00200 -0.00736 -0.00895 -0.01004 D29 0.00357 0.00100 0.00518 0.01392 0.01938 0.02295 D30 3.14059 -0.00025 -0.00097 -0.00554 -0.00691 3.13368 D31 -3.13526 0.00163 0.00828 0.02357 0.03262 -3.10264 D32 0.00175 0.00037 0.00213 0.00412 0.00633 0.00808 Item Value Threshold Converged? Maximum Force 0.038828 0.000450 NO RMS Force 0.012369 0.000300 NO Maximum Displacement 0.773534 0.001800 NO RMS Displacement 0.132284 0.001200 NO Predicted change in Energy=-6.036634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.047131 -1.732668 0.001283 2 6 0 0.428601 -1.696309 0.103067 3 6 0 1.043438 -0.378315 0.061892 4 6 0 0.332115 0.769986 -0.000349 5 6 0 -1.105480 0.715180 -0.061290 6 6 0 -1.743426 -0.471851 -0.073036 7 1 0 2.140184 -0.350771 0.125689 8 1 0 0.801441 1.747446 0.012140 9 1 0 -1.654274 1.654140 -0.082320 10 1 0 -2.832437 -0.526346 -0.111630 11 6 0 1.145745 -2.835581 0.140033 12 1 0 0.839276 -3.752606 0.623337 13 1 0 2.221251 -2.835835 -0.012502 14 6 0 -1.733452 -2.928249 0.033827 15 1 0 -2.146393 -3.539846 -0.742872 16 1 0 -1.427463 -3.590888 0.853000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479685 0.000000 3 C 2.491672 1.454933 0.000000 4 C 2.857551 2.470347 1.352202 0.000000 5 C 2.449343 2.862813 2.414281 1.439929 0.000000 6 C 1.442224 2.499602 2.791696 2.419775 1.347648 7 H 3.476218 2.177269 1.098944 2.130985 3.421337 8 H 3.940626 3.465073 2.140069 1.084367 2.169634 9 H 3.441814 3.949462 3.380728 2.175819 1.087779 10 H 2.157610 3.471206 3.882581 3.421585 2.127511 11 C 2.458531 1.346701 2.460636 3.698893 4.209091 12 H 2.832954 2.160484 3.426769 4.593477 4.920559 13 H 3.449563 2.127315 2.726202 4.070740 4.866130 14 C 1.378952 2.489366 3.770156 4.236116 3.698374 15 H 2.242328 3.277932 4.562669 5.026827 4.433205 16 H 2.079195 2.756229 4.129386 4.779282 4.413821 6 7 8 9 10 6 C 0.000000 7 H 3.890575 0.000000 8 H 3.377703 2.491514 0.000000 9 H 2.127880 4.296609 2.459302 0.000000 10 H 1.091057 4.981375 4.288416 2.478598 0.000000 11 C 3.738974 2.676452 4.597721 5.295956 4.606716 12 H 4.233041 3.675935 5.534037 5.995719 4.942712 13 H 4.616356 2.490223 4.798221 5.931647 5.557276 14 C 2.458742 4.653696 5.318673 4.584545 2.645385 15 H 3.166016 5.412887 6.100428 5.258898 3.154410 16 H 3.268909 4.873955 5.845756 5.332596 3.506548 11 12 13 14 15 11 C 0.000000 12 H 1.080945 0.000000 13 H 1.086268 1.776124 0.000000 14 C 2.882645 2.765143 3.956054 0.000000 15 H 3.480472 3.290291 4.483903 1.071370 0.000000 16 H 2.774925 2.284075 3.825220 1.097162 1.751078 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 0.596956 -0.739443 -0.018311 2 6 0 0.599256 0.740027 0.006810 3 6 0 -0.704580 1.385275 -0.015478 4 6 0 -1.870785 0.701159 0.004583 5 6 0 -1.852126 -0.738591 0.017488 6 6 0 -0.681777 -1.406314 -0.006721 7 1 0 -0.703868 2.484198 -0.008611 8 1 0 -2.835705 1.195244 0.030282 9 1 0 -2.803758 -1.263646 0.061958 10 1 0 -0.654375 -2.496897 0.010104 11 6 0 1.755562 1.428875 -0.038428 12 1 0 2.683831 1.124592 0.424357 13 1 0 1.774858 2.494681 -0.247388 14 6 0 1.776491 -1.453384 0.003895 15 1 0 2.346577 -1.921440 -0.773124 16 1 0 2.478466 -1.122354 0.779403 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3300385 2.3107033 1.3751920 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.9527718400 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\Diels-Alder\o-xylylene\o-xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.004974 -0.001548 -0.013357 Ang= 1.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.146394868504 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 1.0059 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 -0.019186757 -0.017305710 0.002289383 2 6 -0.009460512 -0.008998907 0.009718049 3 6 0.013418682 0.007999945 -0.005256441 4 6 0.007378333 -0.003866692 0.000433023 5 6 -0.006673871 0.006243201 -0.000444795 6 6 -0.011096386 0.002587392 -0.017179886 7 1 -0.003239017 -0.000381644 0.000080755 8 1 0.001968313 0.001482335 -0.000073969 9 1 -0.000346103 0.001348832 0.000904032 10 1 -0.001403585 0.000037630 -0.000092612 11 6 0.019266477 0.007220929 0.023282471 12 1 -0.007896785 -0.003137225 -0.014813215 13 1 -0.001434239 -0.000316191 -0.002605948 14 6 0.038411625 -0.005795552 0.006388175 15 1 -0.025480502 0.018625445 0.004295544 16 1 0.005774328 -0.005743788 -0.006924565 ------------------------------------------------------------------- Cartesian Forces: Max 0.038411625 RMS 0.010948686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.023665914 RMS 0.006123888 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.27D-02 DEPred=-6.04D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 8.4853D-01 3.0553D+00 Trust test= 1.04D+00 RLast= 1.02D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01000 0.01295 0.01472 0.01655 0.01815 Eigenvalues --- 0.01871 0.01928 0.02196 0.02380 0.02392 Eigenvalues --- 0.03412 0.03959 0.04830 0.15897 0.15989 Eigenvalues --- 0.15993 0.15998 0.15999 0.16000 0.16207 Eigenvalues --- 0.17437 0.21718 0.22304 0.24308 0.24928 Eigenvalues --- 0.25149 0.32238 0.33613 0.33689 0.33719 Eigenvalues --- 0.33735 0.33851 0.35624 0.37105 0.37230 Eigenvalues --- 0.37235 0.37952 0.40607 0.46187 0.54195 Eigenvalues --- 0.68001 0.84545 RFO step: Lambda=-3.10659016D-02 EMin= 1.00017546D-02 Quartic linear search produced a step of 0.71166. Iteration 1 RMS(Cart)= 0.06639387 RMS(Int)= 0.07862024 Iteration 2 RMS(Cart)= 0.04953601 RMS(Int)= 0.03732234 Iteration 3 RMS(Cart)= 0.03202095 RMS(Int)= 0.01297302 Iteration 4 RMS(Cart)= 0.00267535 RMS(Int)= 0.01271542 Iteration 5 RMS(Cart)= 0.00001016 RMS(Int)= 0.01271542 Iteration 6 RMS(Cart)= 0.00000015 RMS(Int)= 0.01271542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79620 0.00867 -0.04623 0.06312 0.01691 2.81310 R2 2.72541 0.01274 -0.03167 0.06932 0.03749 2.76290 R3 2.60584 -0.01537 0.03533 -0.05388 -0.01854 2.58730 R4 2.74943 0.00873 0.01431 0.02134 0.03582 2.78524 R5 2.54490 0.00226 0.00433 0.00107 0.00539 2.55029 R6 2.55529 0.00002 0.00721 -0.00443 0.00294 2.55823 R7 2.07670 -0.00324 -0.00378 -0.01135 -0.01513 2.06157 R8 2.72107 0.01200 -0.04473 0.07571 0.03098 2.75205 R9 2.04916 0.00219 -0.01154 0.01538 0.00384 2.05300 R10 2.54669 0.00842 -0.02808 0.04201 0.01376 2.56045 R11 2.05560 0.00132 -0.00765 0.00967 0.00201 2.05762 R12 2.06180 0.00140 -0.00489 0.00849 0.00360 2.06540 R13 2.04269 -0.00172 0.00103 -0.00715 -0.00612 2.03657 R14 2.05275 -0.00105 0.00592 -0.00728 -0.00137 2.05138 R15 2.02460 -0.00393 -0.00837 -0.01036 -0.01873 2.00587 R16 2.07334 -0.00009 0.01782 -0.01012 0.00770 2.08104 A1 2.05281 -0.00039 0.00084 -0.00046 0.00010 2.05291 A2 2.11305 0.00228 -0.00366 0.01366 0.00988 2.12293 A3 2.11635 -0.00190 0.00216 -0.01281 -0.01077 2.10557 A4 2.02837 0.00190 0.02384 -0.00327 0.02026 2.04863 A5 2.10854 0.00591 0.00096 0.03206 0.03238 2.14091 A6 2.14372 -0.00784 -0.02653 -0.02773 -0.05472 2.08900 A7 2.15110 -0.00145 -0.05501 0.01931 -0.03545 2.11566 A8 2.02952 0.00039 0.01407 -0.00445 0.00932 2.03884 A9 2.10178 0.00105 0.04040 -0.01440 0.02563 2.12742 A10 2.08843 0.00294 0.02920 -0.00028 0.02912 2.11754 A11 2.13800 -0.00262 -0.01293 -0.00985 -0.02290 2.11510 A12 2.05658 -0.00031 -0.01639 0.01030 -0.00623 2.05035 A13 2.10192 -0.00028 -0.00127 -0.00006 -0.00149 2.10043 A14 2.06196 -0.00028 -0.01454 0.00526 -0.00925 2.05272 A15 2.11919 0.00056 0.01574 -0.00524 0.01051 2.12971 A16 2.14246 -0.00273 0.00153 -0.01431 -0.01325 2.12922 A17 2.02645 0.00147 -0.01667 0.01695 0.00027 2.02672 A18 2.11390 0.00124 0.01487 -0.00285 0.01199 2.12589 A19 2.18827 -0.00017 0.10886 -0.03948 0.01890 2.20717 A20 2.12185 0.00221 0.07270 0.00033 0.02254 2.14439 A21 1.92122 0.00237 0.01271 0.04808 0.01030 1.93152 A22 2.30456 -0.00108 0.17640 -0.08621 0.05435 2.35891 A23 1.98500 0.00547 0.01970 0.05543 0.03892 2.02391 A24 1.87968 0.00109 -0.00940 0.04705 0.00084 1.88052 D1 -0.04340 0.00021 -0.02315 0.02739 0.00335 -0.04004 D2 -3.11029 0.00103 0.01838 0.01310 0.03246 -3.07783 D3 -3.13800 0.00049 0.00244 0.01843 0.01997 -3.11803 D4 0.07830 0.00131 0.04397 0.00415 0.04907 0.12737 D5 0.00718 -0.00055 0.00237 -0.02149 -0.01914 -0.01197 D6 -3.10499 0.00004 0.02013 -0.01343 0.00651 -3.09848 D7 3.10168 -0.00072 -0.02331 -0.01177 -0.03500 3.06668 D8 -0.01048 -0.00012 -0.00555 -0.00370 -0.00934 -0.01983 D9 -1.73296 -0.02367 -0.38383 -0.25415 -0.64090 -2.37387 D10 0.84173 -0.01027 -0.12864 -0.19270 -0.31833 0.52340 D11 1.45734 -0.02342 -0.35730 -0.26380 -0.62411 0.83323 D12 -2.25115 -0.01002 -0.10211 -0.20235 -0.30154 -2.55269 D13 0.05426 0.00012 0.02981 -0.01951 0.01009 0.06436 D14 -3.12966 -0.00009 0.00623 -0.00730 -0.00073 -3.13039 D15 3.11950 -0.00006 -0.01233 -0.00208 -0.01414 3.10536 D16 -0.06442 -0.00027 -0.03591 0.01013 -0.02496 -0.08939 D17 -0.62131 0.01360 0.23202 0.11172 0.34389 -0.27741 D18 2.89503 -0.00232 -0.11870 0.07051 -0.04743 2.84760 D19 2.60005 0.01399 0.27585 0.09516 0.37025 2.97030 D20 -0.16680 -0.00193 -0.07487 0.05396 -0.02107 -0.18787 D21 -0.02618 -0.00016 -0.01475 0.00414 -0.01020 -0.03638 D22 3.09489 -0.00017 -0.02575 0.01394 -0.01151 3.08338 D23 -3.12376 0.00008 0.00991 -0.00884 0.00167 -3.12210 D24 -0.00269 0.00006 -0.00109 0.00096 0.00036 -0.00234 D25 -0.01413 -0.00012 -0.00778 0.00308 -0.00438 -0.01852 D26 3.11198 -0.00040 -0.01685 0.00067 -0.01592 3.09606 D27 -3.13616 -0.00007 0.00270 -0.00603 -0.00290 -3.13906 D28 -0.01004 -0.00036 -0.00637 -0.00845 -0.01444 -0.02448 D29 0.02295 0.00046 0.01379 0.00563 0.01954 0.04249 D30 3.13368 -0.00017 -0.00492 -0.00252 -0.00779 3.12589 D31 -3.10264 0.00075 0.02321 0.00803 0.03178 -3.07087 D32 0.00808 0.00013 0.00450 -0.00012 0.00445 0.01253 Item Value Threshold Converged? Maximum Force 0.023666 0.000450 NO RMS Force 0.006124 0.000300 NO Maximum Displacement 0.677747 0.001800 NO RMS Displacement 0.138328 0.001200 NO Predicted change in Energy=-3.233284D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.039213 -1.752638 0.004968 2 6 0 0.440539 -1.694704 0.156627 3 6 0 1.075583 -0.365624 0.105551 4 6 0 0.334565 0.762546 0.001707 5 6 0 -1.116519 0.707804 -0.108907 6 6 0 -1.756767 -0.486102 -0.131529 7 1 0 2.161367 -0.334733 0.206857 8 1 0 0.799341 1.744371 0.018002 9 1 0 -1.655868 1.652974 -0.145487 10 1 0 -2.845468 -0.554692 -0.199272 11 6 0 1.210353 -2.801469 0.217934 12 1 0 0.872174 -3.807209 0.406553 13 1 0 2.284461 -2.781304 0.062065 14 6 0 -1.721478 -2.938105 0.065975 15 1 0 -2.505042 -3.385141 -0.493387 16 1 0 -1.276034 -3.718487 0.702612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488631 0.000000 3 C 2.531064 1.473887 0.000000 4 C 2.865907 2.464409 1.353758 0.000000 5 C 2.464288 2.875236 2.450215 1.456323 0.000000 6 C 1.462063 2.524263 2.844807 2.439373 1.354931 7 H 3.506411 2.193922 1.090936 2.140867 3.454146 8 H 3.950888 3.460519 2.129801 1.086399 2.181994 9 H 3.464259 3.961458 3.405670 2.185487 1.088844 10 H 2.177004 3.496303 3.937424 3.447914 2.142737 11 C 2.491174 1.349555 2.442157 3.676406 4.223287 12 H 2.834771 2.170586 3.460705 4.619045 4.960437 13 H 3.479687 2.142356 2.701626 4.045320 4.875425 14 C 1.369139 2.495713 3.800365 4.233942 3.699893 15 H 2.249906 3.457823 4.721978 5.050919 4.339126 16 H 2.099370 2.709320 4.138631 4.812998 4.502894 6 7 8 9 10 6 C 0.000000 7 H 3.935630 0.000000 8 H 3.395740 2.492680 0.000000 9 H 2.141500 4.318148 2.462343 0.000000 10 H 1.092961 5.028092 4.314803 2.508352 0.000000 11 C 3.779795 2.643735 4.568759 5.309365 4.655293 12 H 4.269732 3.709445 5.565636 6.042296 4.976620 13 H 4.651554 2.453941 4.763324 5.935663 5.598416 14 C 2.460198 4.676952 5.318121 4.596415 2.648465 15 H 3.015839 5.618780 6.123100 5.121009 2.865979 16 H 3.372715 4.848843 5.883764 5.451251 3.645013 11 12 13 14 15 11 C 0.000000 12 H 1.077708 0.000000 13 H 1.085546 1.779243 0.000000 14 C 2.938945 2.756513 4.009008 0.000000 15 H 3.827637 3.520457 4.859267 1.061460 0.000000 16 H 2.694059 2.170326 3.737075 1.101237 1.746996 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 0.610856 -0.746017 -0.018003 2 6 0 0.603634 0.741980 0.024817 3 6 0 -0.707622 1.414457 -0.002138 4 6 0 -1.860457 0.704910 0.011043 5 6 0 -1.853298 -0.751391 0.007108 6 6 0 -0.681238 -1.430075 -0.031637 7 1 0 -0.701887 2.505179 0.018722 8 1 0 -2.826202 1.201325 0.045251 9 1 0 -2.813983 -1.260929 0.062225 10 1 0 -0.647546 -2.522464 -0.020893 11 6 0 1.733534 1.477798 -0.031730 12 1 0 2.738262 1.121860 0.127283 13 1 0 1.735189 2.537620 -0.266641 14 6 0 1.778000 -1.460159 0.030138 15 1 0 2.170434 -2.296867 -0.491987 16 1 0 2.605276 -0.994730 0.588452 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2196747 2.3290006 1.3567664 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.3116149953 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\Diels-Alder\o-xylylene\o-xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003312 -0.001768 -0.000084 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.109878665318 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0044 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 -0.018558520 -0.017959061 0.006066867 2 6 0.002180903 -0.006349435 0.001538769 3 6 -0.007784265 0.003606088 0.000636872 4 6 0.004389096 -0.004975836 0.000701629 5 6 -0.002291472 -0.007272886 0.000717278 6 6 0.001610404 0.007100085 -0.009640731 7 1 -0.001474279 0.000058229 -0.000685011 8 1 0.000121329 0.001487955 -0.000967450 9 1 0.000278860 -0.000621788 -0.000395719 10 1 0.001529769 0.000579613 -0.000689353 11 6 0.002649276 0.004475267 -0.000550023 12 1 -0.004390483 0.001124965 -0.003559025 13 1 -0.001451652 0.002023618 0.004837432 14 6 0.035964092 0.002075802 0.007211085 15 1 -0.014491126 0.016202107 0.004122309 16 1 0.001718070 -0.001554724 -0.009344930 ------------------------------------------------------------------- Cartesian Forces: Max 0.035964092 RMS 0.008044124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025947642 RMS 0.005162549 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.65D-02 DEPred=-3.23D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 1.4270D+00 3.3922D+00 Trust test= 1.13D+00 RLast= 1.13D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01001 0.01291 0.01458 0.01488 0.01663 Eigenvalues --- 0.01829 0.01867 0.01921 0.02227 0.02382 Eigenvalues --- 0.03412 0.03510 0.04558 0.15928 0.15976 Eigenvalues --- 0.15986 0.15997 0.16000 0.16026 0.16508 Eigenvalues --- 0.18450 0.21861 0.22343 0.24311 0.24872 Eigenvalues --- 0.25116 0.32292 0.33678 0.33711 0.33730 Eigenvalues --- 0.33772 0.33867 0.35918 0.37223 0.37231 Eigenvalues --- 0.37342 0.37935 0.40684 0.47559 0.54605 Eigenvalues --- 0.67580 0.84991 RFO step: Lambda=-1.56976198D-02 EMin= 1.00084760D-02 Quartic linear search produced a step of 0.76642. Iteration 1 RMS(Cart)= 0.07530774 RMS(Int)= 0.08450484 Iteration 2 RMS(Cart)= 0.05125174 RMS(Int)= 0.04541850 Iteration 3 RMS(Cart)= 0.03218699 RMS(Int)= 0.01271593 Iteration 4 RMS(Cart)= 0.01088664 RMS(Int)= 0.00532693 Iteration 5 RMS(Cart)= 0.00036539 RMS(Int)= 0.00531503 Iteration 6 RMS(Cart)= 0.00000186 RMS(Int)= 0.00531503 Iteration 7 RMS(Cart)= 0.00000002 RMS(Int)= 0.00531503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81310 -0.00397 0.01296 -0.02637 -0.01349 2.79961 R2 2.76290 0.00171 0.02873 -0.01589 0.01278 2.77568 R3 2.58730 -0.02595 -0.01421 -0.03232 -0.04654 2.54076 R4 2.78524 -0.00200 0.02745 -0.01354 0.01391 2.79915 R5 2.55029 -0.00804 0.00413 -0.00725 -0.00312 2.54717 R6 2.55823 -0.00692 0.00225 -0.01949 -0.01717 2.54106 R7 2.06157 -0.00153 -0.01160 -0.00049 -0.01208 2.04949 R8 2.75205 -0.00150 0.02374 -0.03775 -0.01393 2.73813 R9 2.05300 0.00138 0.00294 0.00046 0.00340 2.05640 R10 2.56045 -0.00787 0.01055 -0.04530 -0.03474 2.52571 R11 2.05762 -0.00066 0.00154 -0.00737 -0.00583 2.05179 R12 2.06540 -0.00152 0.00276 -0.01098 -0.00822 2.05717 R13 2.03657 -0.00030 -0.00469 0.00514 0.00045 2.03703 R14 2.05138 -0.00209 -0.00105 -0.00293 -0.00398 2.04741 R15 2.00587 0.00170 -0.01435 0.01626 0.00191 2.00778 R16 2.08104 -0.00361 0.00590 -0.01042 -0.00452 2.07652 A1 2.05291 -0.00067 0.00008 -0.00497 -0.00527 2.04764 A2 2.12293 0.00136 0.00757 0.00877 0.01633 2.13926 A3 2.10557 -0.00064 -0.00826 -0.00157 -0.00986 2.09572 A4 2.04863 -0.00172 0.01553 -0.01367 0.00140 2.05003 A5 2.14091 0.00067 0.02481 -0.00600 0.01863 2.15954 A6 2.08900 0.00118 -0.04193 0.02481 -0.01731 2.07170 A7 2.11566 0.00275 -0.02717 0.01806 -0.00929 2.10637 A8 2.03884 -0.00121 0.00715 -0.00598 0.00102 2.03986 A9 2.12742 -0.00149 0.01965 -0.01018 0.00932 2.13674 A10 2.11754 -0.00131 0.02232 -0.01435 0.00798 2.12552 A11 2.11510 0.00129 -0.01755 0.01854 0.00091 2.11600 A12 2.05035 0.00003 -0.00478 -0.00384 -0.00869 2.04166 A13 2.10043 0.00086 -0.00114 0.00654 0.00539 2.10582 A14 2.05272 -0.00033 -0.00709 -0.00222 -0.00935 2.04337 A15 2.12971 -0.00051 0.00806 -0.00388 0.00415 2.13385 A16 2.12922 0.00017 -0.01015 0.01112 0.00075 2.12996 A17 2.02672 0.00047 0.00021 -0.00161 -0.00142 2.02530 A18 2.12589 -0.00062 0.00919 -0.00811 0.00105 2.12694 A19 2.20717 -0.00484 0.01449 -0.02542 -0.02869 2.17849 A20 2.14439 0.00104 0.01727 0.01702 0.01653 2.16092 A21 1.93152 0.00381 0.00790 0.00995 -0.00015 1.93137 A22 2.35891 -0.01606 0.04166 -0.11655 -0.09380 2.26511 A23 2.02391 0.01010 0.02983 0.07853 0.08945 2.11337 A24 1.88052 0.00638 0.00065 0.04195 0.02368 1.90420 D1 -0.04004 0.00147 0.00257 0.04844 0.05089 0.01085 D2 -3.07783 -0.00002 0.02488 -0.01041 0.01454 -3.06328 D3 -3.11803 0.00058 0.01530 0.00843 0.02351 -3.09452 D4 0.12737 -0.00091 0.03761 -0.05043 -0.01284 0.11453 D5 -0.01197 -0.00066 -0.01467 -0.01743 -0.03205 -0.04402 D6 -3.09848 -0.00102 0.00499 -0.04533 -0.04035 -3.13883 D7 3.06668 0.00030 -0.02682 0.02257 -0.00439 3.06230 D8 -0.01983 -0.00006 -0.00716 -0.00533 -0.01269 -0.03251 D9 -2.37387 -0.01251 -0.49120 -0.14936 -0.64028 -3.01414 D10 0.52340 -0.00823 -0.24398 -0.11374 -0.35793 0.16547 D11 0.83323 -0.01343 -0.47833 -0.19047 -0.66859 0.16464 D12 -2.55269 -0.00915 -0.23111 -0.15485 -0.38624 -2.93893 D13 0.06436 -0.00142 0.00774 -0.05255 -0.04485 0.01951 D14 -3.13039 -0.00041 -0.00056 -0.01309 -0.01371 3.13909 D15 3.10536 0.00000 -0.01083 0.00265 -0.00822 3.09714 D16 -0.08939 0.00101 -0.01913 0.04211 0.02292 -0.06646 D17 -0.27741 0.00388 0.26357 0.01332 0.27576 -0.00166 D18 2.84760 0.00482 -0.03635 0.14287 0.10780 2.95540 D19 2.97030 0.00253 0.28377 -0.04460 0.23788 -3.07500 D20 -0.18787 0.00347 -0.01615 0.08495 0.06993 -0.11794 D21 -0.03638 0.00062 -0.00781 0.02442 0.01658 -0.01980 D22 3.08338 0.00112 -0.00882 0.04368 0.03487 3.11826 D23 -3.12210 -0.00047 0.00128 -0.01724 -0.01604 -3.13813 D24 -0.00234 0.00004 0.00027 0.00202 0.00226 -0.00007 D25 -0.01852 0.00011 -0.00336 0.00858 0.00516 -0.01335 D26 3.09606 0.00041 -0.01220 0.02667 0.01441 3.11047 D27 -3.13906 -0.00039 -0.00222 -0.01027 -0.01250 3.13163 D28 -0.02448 -0.00010 -0.01107 0.00782 -0.00325 -0.02773 D29 0.04249 -0.00011 0.01498 -0.01141 0.00352 0.04602 D30 3.12589 0.00031 -0.00597 0.01831 0.01223 3.13812 D31 -3.07087 -0.00043 0.02436 -0.03036 -0.00600 -3.07686 D32 0.01253 0.00000 0.00341 -0.00063 0.00270 0.01524 Item Value Threshold Converged? Maximum Force 0.025948 0.000450 NO RMS Force 0.005163 0.000300 NO Maximum Displacement 0.717940 0.001800 NO RMS Displacement 0.150685 0.001200 NO Predicted change in Energy=-1.938556D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.020889 -1.775113 0.018140 2 6 0 0.450766 -1.702957 0.172537 3 6 0 1.075495 -0.360203 0.143980 4 6 0 0.321584 0.744626 0.005747 5 6 0 -1.117757 0.672505 -0.144468 6 6 0 -1.742407 -0.508913 -0.165173 7 1 0 2.152969 -0.318196 0.260241 8 1 0 0.768899 1.736638 0.005205 9 1 0 -1.654464 1.613261 -0.220619 10 1 0 -2.822841 -0.585908 -0.273812 11 6 0 1.248167 -2.786131 0.260476 12 1 0 0.904652 -3.807417 0.229744 13 1 0 2.329466 -2.744746 0.206404 14 6 0 -1.699337 -2.934170 0.081462 15 1 0 -2.724618 -3.133289 -0.113469 16 1 0 -1.207689 -3.862499 0.403875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481490 0.000000 3 C 2.532318 1.481246 0.000000 4 C 2.855078 2.456658 1.344670 0.000000 5 C 2.454926 2.864189 2.441320 1.448954 0.000000 6 C 1.468828 2.519880 2.838708 2.420874 1.336550 7 H 3.500656 2.196076 1.084542 2.132681 3.441355 8 H 3.941561 3.458327 2.123676 1.088200 2.171233 9 H 3.455358 3.947640 3.388239 2.170376 1.085760 10 H 2.178641 3.487625 3.927151 3.425767 2.123122 11 C 2.495896 1.347905 2.434854 3.659192 4.209957 12 H 2.807622 2.153610 3.452510 4.594697 4.929490 13 H 3.492923 2.148485 2.694882 4.030828 4.866628 14 C 1.344513 2.479339 3.785355 4.198023 3.660244 15 H 2.182809 3.494383 4.711385 4.932725 4.131226 16 H 2.130931 2.732693 4.188861 4.870604 4.568920 6 7 8 9 10 6 C 0.000000 7 H 3.923175 0.000000 8 H 3.373157 2.490590 0.000000 9 H 2.124719 4.296312 2.436987 0.000000 10 H 1.088609 5.011543 4.286335 2.490839 0.000000 11 C 3.782913 2.628568 4.555250 5.292576 4.658277 12 H 4.247706 3.705926 5.550260 6.011293 4.952362 13 H 4.660169 2.433556 4.749595 5.919989 5.606912 14 C 2.438146 4.659994 5.283413 4.557674 2.627321 15 H 2.802634 5.644046 5.994575 4.866872 2.554311 16 H 3.443295 4.886382 5.951149 5.529335 3.715377 11 12 13 14 15 11 C 0.000000 12 H 1.077948 0.000000 13 H 1.083442 1.777613 0.000000 14 C 2.956643 2.750511 4.035189 0.000000 15 H 4.005418 3.707270 5.079080 1.062472 0.000000 16 H 2.685211 2.120222 3.714813 1.098846 1.760815 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 0.609998 -0.749506 -0.009428 2 6 0 0.621993 0.731616 0.021333 3 6 0 -0.686753 1.425355 0.023014 4 6 0 -1.834656 0.725037 0.019972 5 6 0 -1.844791 -0.723583 -0.009424 6 6 0 -0.700118 -1.412382 -0.049987 7 1 0 -0.666969 2.509427 0.048060 8 1 0 -2.800874 1.225114 0.042883 9 1 0 -2.814177 -1.211731 0.020201 10 1 0 -0.684672 -2.500708 -0.069390 11 6 0 1.747115 1.472231 -0.028036 12 1 0 2.745592 1.071214 -0.092852 13 1 0 1.756276 2.545930 -0.172720 14 6 0 1.735339 -1.483615 0.039607 15 1 0 1.869444 -2.531006 -0.078012 16 1 0 2.706620 -1.019159 0.259513 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2081863 2.3702016 1.3645880 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7950958158 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\Diels-Alder\o-xylylene\o-xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.000530 -0.001006 0.008611 Ang= 1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.910758139396E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0037 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 -0.006615240 -0.004639668 0.003174489 2 6 0.012249441 -0.001914883 -0.001081299 3 6 -0.007114039 -0.006487354 0.002636228 4 6 0.008711428 0.005630296 0.000484657 5 6 0.000366361 0.009734874 0.000255345 6 6 -0.007814522 -0.009671043 -0.001699803 7 1 0.001625052 0.000034268 -0.000106243 8 1 0.000585333 0.001506028 -0.000487801 9 1 -0.001388792 0.001964673 -0.001220646 10 1 -0.001429201 -0.000028251 -0.000883183 11 6 -0.001262896 0.001632556 -0.011937518 12 1 -0.002849290 0.000061355 0.003487107 13 1 -0.001583469 0.002306814 0.005978361 14 6 0.014731433 -0.011395785 0.007951190 15 1 -0.007122172 0.007053683 -0.000797572 16 1 -0.001089427 0.004212437 -0.005753310 ------------------------------------------------------------------- Cartesian Forces: Max 0.014731433 RMS 0.005552102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014429055 RMS 0.003377215 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.88D-02 DEPred=-1.94D-02 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.15D+00 DXNew= 2.4000D+00 3.4462D+00 Trust test= 9.70D-01 RLast= 1.15D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01002 0.01286 0.01473 0.01607 0.01672 Eigenvalues --- 0.01827 0.01863 0.01918 0.02234 0.02384 Eigenvalues --- 0.03412 0.03444 0.04639 0.15939 0.15986 Eigenvalues --- 0.15996 0.15999 0.16002 0.16037 0.16247 Eigenvalues --- 0.17641 0.21819 0.22322 0.24340 0.25039 Eigenvalues --- 0.25161 0.32401 0.33705 0.33713 0.33740 Eigenvalues --- 0.33796 0.33863 0.36073 0.37222 0.37230 Eigenvalues --- 0.37315 0.37957 0.40752 0.48998 0.55449 Eigenvalues --- 0.67786 0.83090 RFO step: Lambda=-4.27291671D-03 EMin= 1.00182795D-02 Quartic linear search produced a step of 0.18438. Iteration 1 RMS(Cart)= 0.05196563 RMS(Int)= 0.00442495 Iteration 2 RMS(Cart)= 0.00445603 RMS(Int)= 0.00054784 Iteration 3 RMS(Cart)= 0.00003816 RMS(Int)= 0.00054638 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00054638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79961 0.00258 -0.00249 0.01073 0.00824 2.80785 R2 2.77568 0.00432 0.00236 0.01021 0.01259 2.78827 R3 2.54076 -0.00311 -0.00858 0.00847 -0.00011 2.54065 R4 2.79915 -0.00206 0.00256 -0.00499 -0.00244 2.79671 R5 2.54717 -0.00675 -0.00058 -0.00357 -0.00414 2.54303 R6 2.54106 0.00410 -0.00317 0.00989 0.00670 2.54776 R7 2.04949 0.00160 -0.00223 0.00710 0.00487 2.05436 R8 2.73813 0.00774 -0.00257 0.02283 0.02026 2.75838 R9 2.05640 0.00161 0.00063 0.00347 0.00410 2.06050 R10 2.52571 0.01443 -0.00640 0.03409 0.02770 2.55341 R11 2.05179 0.00247 -0.00107 0.00738 0.00631 2.05810 R12 2.05717 0.00151 -0.00152 0.00461 0.00310 2.06027 R13 2.03703 0.00075 0.00008 0.00454 0.00462 2.04165 R14 2.04741 -0.00179 -0.00073 -0.00259 -0.00332 2.04409 R15 2.00778 0.00570 0.00035 0.01921 0.01956 2.02734 R16 2.07652 -0.00573 -0.00083 -0.01424 -0.01507 2.06144 A1 2.04764 0.00024 -0.00097 -0.00152 -0.00266 2.04498 A2 2.13926 -0.00032 0.00301 0.00096 0.00385 2.14311 A3 2.09572 0.00011 -0.00182 0.00128 -0.00065 2.09507 A4 2.05003 0.00105 0.00026 0.00080 0.00049 2.05052 A5 2.15954 -0.00359 0.00343 -0.01372 -0.01075 2.14879 A6 2.07170 0.00263 -0.00319 0.01578 0.01213 2.08383 A7 2.10637 0.00470 -0.00171 0.01699 0.01505 2.12142 A8 2.03986 -0.00235 0.00019 -0.00878 -0.00867 2.03119 A9 2.13674 -0.00233 0.00172 -0.00780 -0.00617 2.13057 A10 2.12552 -0.00324 0.00147 -0.01292 -0.01156 2.11396 A11 2.11600 0.00177 0.00017 0.00805 0.00824 2.12425 A12 2.04166 0.00147 -0.00160 0.00489 0.00331 2.04497 A13 2.10582 -0.00159 0.00099 -0.00259 -0.00168 2.10414 A14 2.04337 0.00111 -0.00172 0.00268 0.00095 2.04432 A15 2.13385 0.00048 0.00076 0.00011 0.00087 2.13472 A16 2.12996 -0.00113 0.00014 0.00023 0.00014 2.13011 A17 2.02530 0.00072 -0.00026 0.00010 -0.00035 2.02495 A18 2.12694 0.00044 0.00019 0.00113 0.00114 2.12808 A19 2.17849 -0.00172 -0.00529 0.00395 -0.00320 2.17529 A20 2.16092 -0.00037 0.00305 0.00538 0.00657 2.16749 A21 1.93137 0.00313 -0.00003 0.00834 0.00645 1.93782 A22 2.26511 -0.01041 -0.01729 -0.04616 -0.06527 2.19985 A23 2.11337 0.00476 0.01649 0.02312 0.03781 2.15117 A24 1.90420 0.00571 0.00437 0.02346 0.02601 1.93021 D1 0.01085 0.00121 0.00938 0.03311 0.04231 0.05316 D2 -3.06328 -0.00054 0.00268 -0.01796 -0.01516 -3.07844 D3 -3.09452 0.00040 0.00433 0.01010 0.01423 -3.08029 D4 0.11453 -0.00135 -0.00237 -0.04097 -0.04324 0.07130 D5 -0.04402 -0.00022 -0.00591 -0.00089 -0.00676 -0.05078 D6 -3.13883 -0.00097 -0.00744 -0.03570 -0.04305 3.10130 D7 3.06230 0.00056 -0.00081 0.02151 0.02061 3.08290 D8 -0.03251 -0.00020 -0.00234 -0.01330 -0.01568 -0.04820 D9 -3.01414 -0.00124 -0.11805 -0.03303 -0.15102 3.11802 D10 0.16547 -0.00338 -0.06600 -0.04945 -0.11548 0.04999 D11 0.16464 -0.00207 -0.12328 -0.05660 -0.17984 -0.01520 D12 -2.93893 -0.00421 -0.07122 -0.07302 -0.14430 -3.08323 D13 0.01951 -0.00136 -0.00827 -0.04217 -0.05065 -0.03114 D14 3.13909 -0.00049 -0.00253 -0.02189 -0.02461 3.11447 D15 3.09714 0.00005 -0.00152 0.00510 0.00370 3.10084 D16 -0.06646 0.00092 0.00423 0.02538 0.02974 -0.03673 D17 -0.00166 -0.00208 0.05084 -0.01981 0.03097 0.02931 D18 2.95540 0.00586 0.01988 0.11134 0.13127 3.08667 D19 -3.07500 -0.00379 0.04386 -0.07091 -0.02710 -3.10210 D20 -0.11794 0.00414 0.01289 0.06024 0.07319 -0.04474 D21 -0.01980 0.00073 0.00306 0.01900 0.02206 0.00225 D22 3.11826 0.00101 0.00643 0.02291 0.02939 -3.13554 D23 -3.13813 -0.00020 -0.00296 -0.00244 -0.00546 3.13959 D24 -0.00007 0.00008 0.00042 0.00146 0.00187 0.00180 D25 -0.01335 0.00026 0.00095 0.01518 0.01617 0.00282 D26 3.11047 0.00056 0.00266 0.02790 0.03059 3.14106 D27 3.13163 -0.00001 -0.00230 0.01143 0.00915 3.14078 D28 -0.02773 0.00029 -0.00060 0.02414 0.02356 -0.00417 D29 0.04602 -0.00057 0.00065 -0.02403 -0.02334 0.02267 D30 3.13812 0.00024 0.00225 0.01277 0.01504 -3.13003 D31 -3.07686 -0.00089 -0.00111 -0.03745 -0.03852 -3.11538 D32 0.01524 -0.00008 0.00050 -0.00065 -0.00013 0.01510 Item Value Threshold Converged? Maximum Force 0.014429 0.000450 NO RMS Force 0.003377 0.000300 NO Maximum Displacement 0.263080 0.001800 NO RMS Displacement 0.052275 0.001200 NO Predicted change in Energy=-2.922064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015727 -1.786415 0.025354 2 6 0 0.462773 -1.703686 0.147622 3 6 0 1.073646 -0.355690 0.149433 4 6 0 0.326337 0.757621 0.008883 5 6 0 -1.122652 0.678702 -0.148747 6 6 0 -1.748928 -0.518592 -0.153845 7 1 0 2.153734 -0.315020 0.266008 8 1 0 0.774234 1.751741 0.004265 9 1 0 -1.662410 1.618458 -0.256703 10 1 0 -2.828396 -0.604141 -0.280611 11 6 0 1.254373 -2.787707 0.243600 12 1 0 0.903069 -3.809003 0.215481 13 1 0 2.334629 -2.749796 0.284234 14 6 0 -1.686977 -2.949973 0.081124 15 1 0 -2.751487 -3.068176 0.019512 16 1 0 -1.204220 -3.910835 0.264659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485853 0.000000 3 C 2.535320 1.479953 0.000000 4 C 2.876374 2.468986 1.348216 0.000000 5 C 2.473570 2.877009 2.445936 1.459674 0.000000 6 C 1.475490 2.527242 2.843491 2.441706 1.351207 7 H 3.502628 2.191291 1.087122 2.134490 3.448798 8 H 3.965218 3.472396 2.133538 1.090370 2.184720 9 H 3.477200 3.964407 3.398266 2.183276 1.089098 10 H 2.185670 3.496309 3.933522 3.448267 2.138373 11 C 2.490697 1.345713 2.440540 3.672287 4.221395 12 H 2.794421 2.151935 3.458154 4.607532 4.937176 13 H 3.495714 2.148687 2.709242 4.051053 4.888238 14 C 1.344453 2.485776 3.788932 4.219586 3.679482 15 H 2.157732 3.494240 4.691066 4.910177 4.089072 16 H 2.146149 2.768406 4.223861 4.919604 4.608840 6 7 8 9 10 6 C 0.000000 7 H 3.930457 0.000000 8 H 3.397905 2.498605 0.000000 9 H 2.141273 4.309817 2.454201 0.000000 10 H 1.090247 5.020359 4.313963 2.509989 0.000000 11 C 3.785058 2.631260 4.571039 5.307751 4.659588 12 H 4.242204 3.711419 5.566245 6.021792 4.943792 13 H 4.673931 2.441555 4.772531 5.945636 5.619584 14 C 2.443493 4.661354 5.307502 4.580971 2.633745 15 H 2.745096 5.630437 5.971812 4.819431 2.483436 16 H 3.461093 4.919933 6.003902 5.572687 3.724176 11 12 13 14 15 11 C 0.000000 12 H 1.080394 0.000000 13 H 1.081685 1.782137 0.000000 14 C 2.950300 2.732091 4.031705 0.000000 15 H 4.021914 3.734034 5.102943 1.072823 0.000000 16 H 2.703061 2.110321 3.724493 1.090869 1.778822 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 0.621654 -0.745741 -0.001887 2 6 0 0.619260 0.740107 0.000751 3 6 0 -0.694371 1.420988 0.032915 4 6 0 -1.849584 0.725952 0.023168 5 6 0 -1.851838 -0.733170 -0.016887 6 6 0 -0.689376 -1.421514 -0.041907 7 1 0 -0.674654 2.507574 0.060754 8 1 0 -2.818874 1.225011 0.041185 9 1 0 -2.821829 -1.228372 -0.022122 10 1 0 -0.664992 -2.510727 -0.082650 11 6 0 1.744554 1.477212 -0.035776 12 1 0 2.743523 1.070184 -0.096100 13 1 0 1.762111 2.557694 -0.083652 14 6 0 1.752238 -1.472119 0.039448 15 1 0 1.814118 -2.542954 0.060278 16 1 0 2.745379 -1.028694 0.123360 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2011948 2.3511758 1.3564771 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.4535202421 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\Diels-Alder\o-xylylene\o-xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000026 -0.000024 -0.001798 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.879998886889E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0035 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 -0.003215758 -0.000221471 -0.000616786 2 6 0.005742906 -0.000239840 0.000881858 3 6 -0.006468918 -0.002168938 -0.000381766 4 6 0.001164571 -0.000419389 0.000201489 5 6 -0.000985279 -0.005354179 0.000265810 6 6 0.003242523 0.003397423 0.000137494 7 1 0.000646550 0.000329530 0.000095377 8 1 -0.000446398 -0.000575072 0.000097902 9 1 -0.000115307 -0.000870953 -0.000404706 10 1 0.000475435 0.000801872 0.000135448 11 6 -0.000101104 -0.000066508 -0.005678685 12 1 -0.002126870 0.001046903 0.001660795 13 1 -0.001260307 0.002135836 0.002243652 14 6 0.006328361 -0.005294805 0.006177174 15 1 -0.002501278 0.003386581 -0.002153572 16 1 -0.000379128 0.004113011 -0.002661483 ------------------------------------------------------------------- Cartesian Forces: Max 0.006468918 RMS 0.002708438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006520657 RMS 0.001719489 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.08D-03 DEPred=-2.92D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 4.0363D+00 1.1197D+00 Trust test= 1.05D+00 RLast= 3.73D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01004 0.01291 0.01469 0.01664 0.01818 Eigenvalues --- 0.01832 0.01865 0.01918 0.02238 0.02383 Eigenvalues --- 0.03411 0.03517 0.04158 0.13910 0.15989 Eigenvalues --- 0.16000 0.16000 0.16013 0.16050 0.16070 Eigenvalues --- 0.16833 0.21571 0.22291 0.24290 0.25000 Eigenvalues --- 0.25179 0.32449 0.33681 0.33712 0.33733 Eigenvalues --- 0.33784 0.33901 0.35438 0.37060 0.37232 Eigenvalues --- 0.37249 0.37983 0.40622 0.51844 0.60732 Eigenvalues --- 0.67895 0.81963 RFO step: Lambda=-1.00625489D-03 EMin= 1.00362658D-02 Quartic linear search produced a step of 0.19349. Iteration 1 RMS(Cart)= 0.01873285 RMS(Int)= 0.00057906 Iteration 2 RMS(Cart)= 0.00052894 RMS(Int)= 0.00021630 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00021630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80785 -0.00114 0.00160 0.00015 0.00175 2.80961 R2 2.78827 -0.00183 0.00244 -0.00643 -0.00399 2.78428 R3 2.54065 -0.00357 -0.00002 -0.00017 -0.00019 2.54046 R4 2.79671 -0.00429 -0.00047 -0.01084 -0.01132 2.78539 R5 2.54303 -0.00469 -0.00080 -0.00387 -0.00468 2.53835 R6 2.54776 -0.00256 0.00130 -0.00476 -0.00347 2.54429 R7 2.05436 0.00066 0.00094 0.00311 0.00405 2.05842 R8 2.75838 -0.00177 0.00392 -0.00743 -0.00352 2.75486 R9 2.06050 -0.00071 0.00079 -0.00303 -0.00224 2.05826 R10 2.55341 -0.00652 0.00536 -0.01691 -0.01155 2.54186 R11 2.05810 -0.00065 0.00122 -0.00248 -0.00126 2.05684 R12 2.06027 -0.00055 0.00060 -0.00190 -0.00130 2.05897 R13 2.04165 -0.00034 0.00089 -0.00004 0.00086 2.04250 R14 2.04409 -0.00110 -0.00064 -0.00217 -0.00281 2.04128 R15 2.02734 0.00223 0.00378 0.00799 0.01177 2.03911 R16 2.06144 -0.00424 -0.00292 -0.01222 -0.01513 2.04631 A1 2.04498 0.00005 -0.00051 -0.00008 -0.00065 2.04434 A2 2.14311 -0.00023 0.00075 -0.00018 0.00055 2.14365 A3 2.09507 0.00019 -0.00013 0.00028 0.00013 2.09520 A4 2.05052 -0.00123 0.00009 -0.00581 -0.00586 2.04467 A5 2.14879 -0.00081 -0.00208 -0.00374 -0.00593 2.14286 A6 2.08383 0.00204 0.00235 0.00959 0.01182 2.09565 A7 2.12142 0.00114 0.00291 0.00567 0.00854 2.12995 A8 2.03119 -0.00026 -0.00168 -0.00033 -0.00202 2.02917 A9 2.13057 -0.00088 -0.00119 -0.00532 -0.00652 2.12405 A10 2.11396 -0.00078 -0.00224 -0.00421 -0.00648 2.10748 A11 2.12425 0.00055 0.00160 0.00326 0.00487 2.12911 A12 2.04497 0.00023 0.00064 0.00096 0.00162 2.04659 A13 2.10414 0.00057 -0.00033 0.00255 0.00218 2.10632 A14 2.04432 0.00029 0.00018 0.00300 0.00319 2.04751 A15 2.13472 -0.00087 0.00017 -0.00555 -0.00537 2.12935 A16 2.13011 0.00024 0.00003 0.00175 0.00171 2.13182 A17 2.02495 0.00066 -0.00007 0.00469 0.00459 2.02955 A18 2.12808 -0.00090 0.00022 -0.00645 -0.00626 2.12182 A19 2.17529 -0.00150 -0.00062 -0.00569 -0.00722 2.16807 A20 2.16749 -0.00123 0.00127 -0.00636 -0.00600 2.16149 A21 1.93782 0.00293 0.00125 0.01544 0.01578 1.95360 A22 2.19985 -0.00416 -0.01263 -0.01975 -0.03288 2.16697 A23 2.15117 0.00073 0.00731 0.00264 0.00945 2.16062 A24 1.93021 0.00358 0.00503 0.02080 0.02534 1.95555 D1 0.05316 0.00023 0.00819 0.00504 0.01315 0.06631 D2 -3.07844 -0.00009 -0.00293 0.00129 -0.00153 -3.07997 D3 -3.08029 0.00003 0.00275 0.00194 0.00460 -3.07569 D4 0.07130 -0.00029 -0.00837 -0.00181 -0.01008 0.06122 D5 -0.05078 -0.00004 -0.00131 0.00169 0.00038 -0.05040 D6 3.10130 -0.00011 -0.00833 0.00175 -0.00660 3.09470 D7 3.08290 0.00015 0.00399 0.00469 0.00868 3.09158 D8 -0.04820 0.00008 -0.00303 0.00475 0.00170 -0.04650 D9 3.11802 0.00138 -0.02922 0.03305 0.00385 3.12187 D10 0.04999 -0.00158 -0.02234 -0.03708 -0.05941 -0.00942 D11 -0.01520 0.00118 -0.03480 0.02987 -0.00494 -0.02014 D12 -3.08323 -0.00179 -0.02792 -0.04026 -0.06819 3.13176 D13 -0.03114 -0.00027 -0.00980 -0.00433 -0.01416 -0.04530 D14 3.11447 -0.00019 -0.00476 -0.00926 -0.01405 3.10042 D15 3.10084 0.00003 0.00072 -0.00081 0.00000 3.10084 D16 -0.03673 0.00011 0.00575 -0.00574 0.00011 -0.03662 D17 0.02931 -0.00134 0.00599 -0.01962 -0.01362 0.01570 D18 3.08667 0.00211 0.02540 0.03630 0.06172 -3.13480 D19 -3.10210 -0.00165 -0.00524 -0.02335 -0.02861 -3.13071 D20 -0.04474 0.00179 0.01416 0.03258 0.04673 0.00198 D21 0.00225 0.00007 0.00427 -0.00321 0.00111 0.00336 D22 -3.13554 0.00011 0.00569 -0.00618 -0.00047 -3.13601 D23 3.13959 -0.00001 -0.00106 0.00202 0.00100 3.14060 D24 0.00180 0.00002 0.00036 -0.00096 -0.00057 0.00123 D25 0.00282 0.00018 0.00313 0.01051 0.01366 0.01648 D26 3.14106 0.00022 0.00592 0.00966 0.01558 -3.12655 D27 3.14078 0.00015 0.00177 0.01336 0.01517 -3.12724 D28 -0.00417 0.00019 0.00456 0.01251 0.01709 0.01292 D29 0.02267 -0.00019 -0.00452 -0.00951 -0.01404 0.00864 D30 -3.13003 -0.00011 0.00291 -0.00951 -0.00663 -3.13665 D31 -3.11538 -0.00023 -0.00745 -0.00863 -0.01607 -3.13145 D32 0.01510 -0.00014 -0.00003 -0.00863 -0.00866 0.00644 Item Value Threshold Converged? Maximum Force 0.006521 0.000450 NO RMS Force 0.001719 0.000300 NO Maximum Displacement 0.100855 0.001800 NO RMS Displacement 0.018735 0.001200 NO Predicted change in Energy=-5.922070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009697 -1.787826 0.033342 2 6 0 0.470972 -1.703714 0.138519 3 6 0 1.069464 -0.356736 0.143964 4 6 0 0.324548 0.756355 0.006587 5 6 0 -1.122192 0.670315 -0.150743 6 6 0 -1.743751 -0.522531 -0.142842 7 1 0 2.151376 -0.310496 0.261572 8 1 0 0.768207 1.751085 0.005603 9 1 0 -1.667838 1.604286 -0.271801 10 1 0 -2.823513 -0.603954 -0.263764 11 6 0 1.256232 -2.789535 0.231518 12 1 0 0.890512 -3.806602 0.224270 13 1 0 2.332432 -2.748328 0.314738 14 6 0 -1.679439 -2.951985 0.092185 15 1 0 -2.753704 -3.036453 0.035834 16 1 0 -1.201614 -3.916394 0.211289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486780 0.000000 3 C 2.526493 1.473965 0.000000 4 C 2.872939 2.467952 1.346382 0.000000 5 C 2.467590 2.873649 2.438246 1.457811 0.000000 6 C 1.473380 2.525738 2.832654 2.436337 1.345095 7 H 3.496709 2.186311 1.089266 2.130842 3.442127 8 H 3.960506 3.470109 2.133731 1.089185 2.183144 9 H 3.468817 3.960522 3.392829 2.183137 1.088433 10 H 2.186265 3.496417 3.922070 3.440031 2.128621 11 C 2.485383 1.343238 2.441528 3.673141 4.215873 12 H 2.778975 2.146044 3.455438 4.603073 4.922844 13 H 3.488777 2.141799 2.709975 4.050846 4.882439 14 C 1.344352 2.486884 3.780803 4.216049 3.672954 15 H 2.144910 3.490741 4.670032 4.884863 4.054229 16 H 2.144598 2.774669 4.222973 4.919924 4.601660 6 7 8 9 10 6 C 0.000000 7 H 3.921801 0.000000 8 H 3.391357 2.495755 0.000000 9 H 2.132075 4.305493 2.456179 0.000000 10 H 1.089558 5.011148 4.303396 2.492383 0.000000 11 C 3.778803 2.635871 4.572356 5.301809 4.654717 12 H 4.226019 3.716709 5.563332 6.005743 4.928398 13 H 4.666778 2.445124 4.773582 5.940659 5.613980 14 C 2.441642 4.656318 5.302578 4.570801 2.636067 15 H 2.715094 5.616192 5.943509 4.776003 2.451874 16 H 3.455087 4.924182 6.003568 5.561354 3.718668 11 12 13 14 15 11 C 0.000000 12 H 1.080847 0.000000 13 H 1.080198 1.790883 0.000000 14 C 2.943463 2.711544 4.023197 0.000000 15 H 4.022294 3.729470 5.101919 1.079053 0.000000 16 H 2.703929 2.095045 3.723514 1.082862 1.792781 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 0.619406 -0.743327 0.003178 2 6 0 0.619835 0.743425 -0.005925 3 6 0 -0.690804 1.416677 0.033197 4 6 0 -1.847890 0.728339 0.023862 5 6 0 -1.848015 -0.728757 -0.021764 6 6 0 -0.691309 -1.415122 -0.036402 7 1 0 -0.672674 2.505293 0.066171 8 1 0 -2.816023 1.226815 0.047639 9 1 0 -2.815127 -1.227738 -0.041728 10 1 0 -0.674481 -2.503867 -0.074981 11 6 0 1.748971 1.470073 -0.042327 12 1 0 2.742902 1.047268 -0.081905 13 1 0 1.769582 2.550075 -0.043413 14 6 0 1.748317 -1.472099 0.044831 15 1 0 1.772664 -2.550586 0.069870 16 1 0 2.742089 -1.042518 0.066449 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2155954 2.3563317 1.3607327 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6540574228 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\Diels-Alder\o-xylylene\o-xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000009 0.000030 0.001249 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.873635121642E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0035 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 -0.001481273 -0.001634798 -0.001008321 2 6 0.000553928 -0.000472928 0.000778039 3 6 -0.000413966 -0.000769491 -0.000150816 4 6 0.000584150 0.000836613 0.000025472 5 6 0.000566755 0.001629626 0.000025624 6 6 -0.000897971 -0.001763537 0.000546647 7 1 0.000286556 0.000229110 -0.000012384 8 1 -0.000039767 -0.000164067 0.000079112 9 1 -0.000038829 0.000230037 -0.000220532 10 1 -0.000337384 0.000011545 0.000074835 11 6 0.000976667 -0.001496101 -0.000538596 12 1 -0.000962569 0.000833182 0.000144741 13 1 -0.000329858 0.001069461 0.000000849 14 6 0.001399697 -0.001306475 0.000857009 15 1 0.000009715 0.001271910 -0.000691061 16 1 0.000124149 0.001495911 0.000089383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001763537 RMS 0.000810938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002172322 RMS 0.000534337 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -6.36D-04 DEPred=-5.92D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 4.0363D+00 4.3415D-01 Trust test= 1.07D+00 RLast= 1.45D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01005 0.01287 0.01468 0.01661 0.01824 Eigenvalues --- 0.01863 0.01906 0.02120 0.02244 0.02385 Eigenvalues --- 0.03407 0.03496 0.04241 0.11367 0.15992 Eigenvalues --- 0.16000 0.16012 0.16024 0.16056 0.16064 Eigenvalues --- 0.16693 0.21599 0.22298 0.24272 0.25019 Eigenvalues --- 0.25181 0.32446 0.33624 0.33711 0.33734 Eigenvalues --- 0.33773 0.33889 0.35132 0.36902 0.37231 Eigenvalues --- 0.37267 0.38047 0.40545 0.52167 0.62792 Eigenvalues --- 0.68008 0.80625 RFO step: Lambda=-1.13224672D-04 EMin= 1.00521598D-02 Quartic linear search produced a step of 0.08818. Iteration 1 RMS(Cart)= 0.00520962 RMS(Int)= 0.00004978 Iteration 2 RMS(Cart)= 0.00004621 RMS(Int)= 0.00001864 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80961 0.00020 0.00015 0.00181 0.00196 2.81157 R2 2.78428 0.00021 -0.00035 0.00069 0.00033 2.78462 R3 2.54046 -0.00202 -0.00002 -0.00249 -0.00251 2.53795 R4 2.78539 0.00004 -0.00100 -0.00064 -0.00163 2.78376 R5 2.53835 -0.00054 -0.00041 -0.00035 -0.00076 2.53759 R6 2.54429 0.00045 -0.00031 0.00087 0.00057 2.54486 R7 2.05842 0.00029 0.00036 0.00145 0.00181 2.06023 R8 2.75486 0.00048 -0.00031 0.00186 0.00155 2.75641 R9 2.05826 -0.00017 -0.00020 -0.00047 -0.00067 2.05760 R10 2.54186 0.00217 -0.00102 0.00569 0.00467 2.54653 R11 2.05684 0.00024 -0.00011 0.00089 0.00078 2.05762 R12 2.05897 0.00033 -0.00011 0.00106 0.00095 2.05992 R13 2.04250 -0.00046 0.00008 -0.00094 -0.00087 2.04164 R14 2.04128 -0.00029 -0.00025 -0.00069 -0.00094 2.04034 R15 2.03911 -0.00007 0.00104 0.00075 0.00178 2.04090 R16 2.04631 -0.00127 -0.00133 -0.00405 -0.00538 2.04093 A1 2.04434 0.00011 -0.00006 0.00030 0.00023 2.04456 A2 2.14365 -0.00031 0.00005 -0.00111 -0.00106 2.14259 A3 2.09520 0.00019 0.00001 0.00081 0.00081 2.09601 A4 2.04467 0.00015 -0.00052 -0.00047 -0.00100 2.04366 A5 2.14286 -0.00021 -0.00052 -0.00140 -0.00194 2.14092 A6 2.09565 0.00006 0.00104 0.00192 0.00294 2.09860 A7 2.12995 0.00036 0.00075 0.00292 0.00368 2.13363 A8 2.02917 0.00004 -0.00018 0.00037 0.00019 2.02936 A9 2.12405 -0.00041 -0.00057 -0.00329 -0.00387 2.12018 A10 2.10748 -0.00020 -0.00057 -0.00177 -0.00234 2.10514 A11 2.12911 0.00006 0.00043 0.00083 0.00126 2.13037 A12 2.04659 0.00014 0.00014 0.00095 0.00109 2.04768 A13 2.10632 -0.00020 0.00019 -0.00031 -0.00012 2.10620 A14 2.04751 0.00003 0.00028 -0.00001 0.00027 2.04778 A15 2.12935 0.00017 -0.00047 0.00032 -0.00015 2.12921 A16 2.13182 -0.00023 0.00015 -0.00016 -0.00002 2.13180 A17 2.02955 0.00014 0.00040 0.00051 0.00091 2.03046 A18 2.12182 0.00008 -0.00055 -0.00034 -0.00089 2.12093 A19 2.16807 -0.00086 -0.00064 -0.00541 -0.00611 2.16195 A20 2.16149 -0.00067 -0.00053 -0.00392 -0.00452 2.15697 A21 1.95360 0.00153 0.00139 0.00934 0.01066 1.96427 A22 2.16697 -0.00127 -0.00290 -0.00962 -0.01258 2.15439 A23 2.16062 -0.00016 0.00083 -0.00032 0.00045 2.16108 A24 1.95555 0.00143 0.00223 0.00998 0.01216 1.96771 D1 0.06631 -0.00014 0.00116 -0.00967 -0.00851 0.05780 D2 -3.07997 0.00002 -0.00013 0.00035 0.00021 -3.07976 D3 -3.07569 0.00000 0.00041 -0.00088 -0.00048 -3.07617 D4 0.06122 0.00015 -0.00089 0.00914 0.00824 0.06946 D5 -0.05040 0.00016 0.00003 0.01011 0.01014 -0.04026 D6 3.09470 0.00011 -0.00058 0.00690 0.00631 3.10101 D7 3.09158 0.00002 0.00076 0.00158 0.00234 3.09392 D8 -0.04650 -0.00003 0.00015 -0.00164 -0.00150 -0.04800 D9 3.12187 0.00041 0.00034 0.01231 0.01265 3.13452 D10 -0.00942 0.00012 -0.00524 0.00746 0.00222 -0.00720 D11 -0.02014 0.00056 -0.00044 0.02135 0.02091 0.00077 D12 3.13176 0.00026 -0.00601 0.01650 0.01048 -3.14094 D13 -0.04530 0.00008 -0.00125 0.00524 0.00399 -0.04131 D14 3.10042 0.00008 -0.00124 0.00493 0.00369 3.10411 D15 3.10084 -0.00007 0.00000 -0.00448 -0.00449 3.09635 D16 -0.03662 -0.00007 0.00001 -0.00480 -0.00479 -0.04142 D17 0.01570 -0.00028 -0.00120 -0.00976 -0.01096 0.00473 D18 -3.13480 -0.00004 0.00544 -0.00831 -0.00287 -3.13767 D19 -3.13071 -0.00012 -0.00252 0.00053 -0.00199 -3.13270 D20 0.00198 0.00013 0.00412 0.00198 0.00610 0.00809 D21 0.00336 -0.00002 0.00010 -0.00039 -0.00030 0.00306 D22 -3.13601 -0.00003 -0.00004 -0.00183 -0.00187 -3.13788 D23 3.14060 -0.00002 0.00009 -0.00005 0.00004 3.14063 D24 0.00123 -0.00003 -0.00005 -0.00149 -0.00154 -0.00031 D25 0.01648 0.00001 0.00120 0.00035 0.00155 0.01803 D26 -3.12655 0.00006 0.00137 0.00337 0.00474 -3.12181 D27 -3.12724 0.00001 0.00134 0.00171 0.00305 -3.12419 D28 0.01292 0.00007 0.00151 0.00474 0.00625 0.01917 D29 0.00864 -0.00008 -0.00124 -0.00544 -0.00668 0.00196 D30 -3.13665 -0.00003 -0.00058 -0.00205 -0.00264 -3.13930 D31 -3.13145 -0.00014 -0.00142 -0.00861 -0.01002 -3.14147 D32 0.00644 -0.00009 -0.00076 -0.00522 -0.00599 0.00045 Item Value Threshold Converged? Maximum Force 0.002172 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.026569 0.001800 NO RMS Displacement 0.005226 0.001200 NO Predicted change in Energy=-6.099330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009006 -1.790352 0.032723 2 6 0 0.472370 -1.704866 0.141458 3 6 0 1.068263 -0.357672 0.144075 4 6 0 0.325246 0.756975 0.006089 5 6 0 -1.122407 0.670134 -0.149995 6 6 0 -1.744697 -0.525085 -0.138236 7 1 0 2.151141 -0.309171 0.260753 8 1 0 0.769294 1.751147 0.005058 9 1 0 -1.668461 1.603639 -0.276389 10 1 0 -2.825366 -0.606113 -0.255802 11 6 0 1.256506 -2.791381 0.229888 12 1 0 0.883312 -3.805257 0.225304 13 1 0 2.332082 -2.746552 0.312850 14 6 0 -1.676192 -2.954369 0.093090 15 1 0 -2.751280 -3.028482 0.021774 16 1 0 -1.198810 -3.915109 0.217631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487820 0.000000 3 C 2.525870 1.473101 0.000000 4 C 2.875728 2.469946 1.346682 0.000000 5 C 2.469866 2.875566 2.437601 1.458630 0.000000 6 C 1.473556 2.526954 2.832043 2.439092 1.347565 7 H 3.497488 2.186428 1.090225 2.129652 3.441492 8 H 3.962995 3.471425 2.134438 1.088833 2.184299 9 H 3.471254 3.962822 3.393109 2.184376 1.088844 10 H 2.187425 3.498590 3.921985 3.442811 2.130743 11 C 2.484649 1.342835 2.442486 3.675346 4.217301 12 H 2.770884 2.141856 3.453498 4.601462 4.918626 13 H 3.486498 2.138461 2.707854 4.049222 4.880724 14 C 1.343025 2.485944 3.778554 4.217511 3.674614 15 H 2.137430 3.486862 4.662306 4.878006 4.045058 16 H 2.141217 2.771970 4.219051 4.918930 4.600591 6 7 8 9 10 6 C 0.000000 7 H 3.922163 0.000000 8 H 3.394394 2.493951 0.000000 9 H 2.134564 4.305429 2.458377 0.000000 10 H 1.090061 5.012047 4.306541 2.494364 0.000000 11 C 3.778734 2.638691 4.574110 5.303579 4.655424 12 H 4.218782 3.719040 5.561936 6.001616 4.921410 13 H 4.664603 2.444643 4.771409 5.939336 5.612853 14 C 2.441234 4.655498 5.303775 4.572965 2.637543 15 H 2.702927 5.611194 5.936293 4.766335 2.439347 16 H 3.452086 4.922075 6.002089 5.560684 3.717429 11 12 13 14 15 11 C 0.000000 12 H 1.080388 0.000000 13 H 1.079702 1.796512 0.000000 14 C 2.940408 2.700473 4.019670 0.000000 15 H 4.020184 3.722239 5.099489 1.079997 0.000000 16 H 2.700276 2.085032 3.720456 1.080012 1.798508 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 0.620641 -0.743378 0.001699 2 6 0 0.620463 0.744434 -0.003273 3 6 0 -0.690497 1.415312 0.033251 4 6 0 -1.849299 0.729295 0.022762 5 6 0 -1.849065 -0.728644 -0.022152 6 6 0 -0.690008 -1.415954 -0.033068 7 1 0 -0.674275 2.504931 0.065776 8 1 0 -2.816697 1.228433 0.046424 9 1 0 -2.816241 -1.228138 -0.047802 10 1 0 -0.673757 -2.505314 -0.068620 11 6 0 1.750183 1.469213 -0.043673 12 1 0 2.740581 1.039041 -0.079774 13 1 0 1.767493 2.548776 -0.044334 14 6 0 1.749394 -1.469869 0.044621 15 1 0 1.762048 -2.549741 0.055058 16 1 0 2.739977 -1.040440 0.072265 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180514 2.3547461 1.3606121 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6573290370 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\Diels-Alder\o-xylylene\o-xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000008 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.873002060951E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0035 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 0.000198473 0.000552060 0.000244769 2 6 -0.000843393 0.000260395 -0.000197804 3 6 0.000553082 0.000086419 0.000078813 4 6 -0.000516075 -0.000113870 0.000003692 5 6 -0.000283675 -0.000771277 -0.000089617 6 6 0.000585587 0.000855328 -0.000207523 7 1 -0.000026905 0.000037481 -0.000015062 8 1 -0.000032291 -0.000136234 0.000005566 9 1 0.000065630 -0.000117992 0.000100179 10 1 0.000066846 0.000070795 0.000128584 11 6 0.000866925 -0.001024399 0.000128098 12 1 -0.000324971 0.000311204 -0.000002376 13 1 -0.000068095 0.000419429 -0.000082535 14 6 -0.000598742 -0.000748418 -0.000157271 15 1 0.000185504 0.000164361 -0.000109043 16 1 0.000172101 0.000154717 0.000171532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024399 RMS 0.000382025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001081121 RMS 0.000205938 Search for a local minimum. Step number 8 out of a maximum of 82 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 5 6 7 8 DE= -6.33D-05 DEPred=-6.10D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.61D-02 DXNew= 4.0363D+00 1.3818D-01 Trust test= 1.04D+00 RLast= 4.61D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01004 0.01312 0.01459 0.01647 0.01841 Eigenvalues --- 0.01861 0.01907 0.01994 0.02242 0.02384 Eigenvalues --- 0.03404 0.03533 0.04241 0.10036 0.15964 Eigenvalues --- 0.15995 0.16002 0.16014 0.16056 0.16065 Eigenvalues --- 0.16342 0.21908 0.22381 0.24426 0.25147 Eigenvalues --- 0.25225 0.32446 0.33689 0.33707 0.33716 Eigenvalues --- 0.33826 0.33887 0.35389 0.36865 0.37230 Eigenvalues --- 0.37261 0.37948 0.40717 0.52904 0.66874 Eigenvalues --- 0.68528 0.83497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-5.55776229D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04121 -0.04121 Iteration 1 RMS(Cart)= 0.00235132 RMS(Int)= 0.00000720 Iteration 2 RMS(Cart)= 0.00000742 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81157 -0.00009 0.00008 -0.00001 0.00007 2.81164 R2 2.78462 -0.00007 0.00001 -0.00015 -0.00014 2.78448 R3 2.53795 0.00049 -0.00010 0.00086 0.00076 2.53871 R4 2.78376 0.00005 -0.00007 0.00018 0.00011 2.78387 R5 2.53759 0.00052 -0.00003 0.00079 0.00076 2.53835 R6 2.54486 -0.00003 0.00002 0.00019 0.00021 2.54507 R7 2.06023 -0.00003 0.00007 0.00005 0.00013 2.06035 R8 2.75641 -0.00031 0.00006 -0.00065 -0.00058 2.75583 R9 2.05760 -0.00014 -0.00003 -0.00039 -0.00042 2.05717 R10 2.54653 -0.00108 0.00019 -0.00165 -0.00146 2.54507 R11 2.05762 -0.00015 0.00003 -0.00030 -0.00027 2.05735 R12 2.05992 -0.00009 0.00004 -0.00012 -0.00008 2.05984 R13 2.04164 -0.00018 -0.00004 -0.00053 -0.00056 2.04107 R14 2.04034 -0.00006 -0.00004 -0.00017 -0.00021 2.04013 R15 2.04090 -0.00019 0.00007 -0.00049 -0.00041 2.04049 R16 2.04093 -0.00004 -0.00022 -0.00025 -0.00047 2.04045 A1 2.04456 -0.00006 0.00001 -0.00020 -0.00019 2.04437 A2 2.14259 -0.00002 -0.00004 -0.00024 -0.00028 2.14231 A3 2.09601 0.00008 0.00003 0.00045 0.00049 2.09649 A4 2.04366 0.00000 -0.00004 0.00025 0.00020 2.04387 A5 2.14092 0.00028 -0.00008 0.00084 0.00076 2.14168 A6 2.09860 -0.00028 0.00012 -0.00108 -0.00096 2.09763 A7 2.13363 -0.00034 0.00015 -0.00104 -0.00089 2.13274 A8 2.02936 0.00021 0.00001 0.00087 0.00088 2.03025 A9 2.12018 0.00013 -0.00016 0.00017 0.00001 2.12020 A10 2.10514 0.00019 -0.00010 0.00066 0.00057 2.10570 A11 2.13037 -0.00012 0.00005 -0.00055 -0.00050 2.12988 A12 2.04768 -0.00007 0.00004 -0.00012 -0.00007 2.04760 A13 2.10620 0.00010 -0.00001 0.00007 0.00007 2.10626 A14 2.04778 -0.00005 0.00001 -0.00004 -0.00003 2.04775 A15 2.12921 -0.00005 -0.00001 -0.00003 -0.00004 2.12917 A16 2.13180 0.00011 0.00000 0.00018 0.00018 2.13197 A17 2.03046 0.00000 0.00004 0.00027 0.00030 2.03076 A18 2.12093 -0.00011 -0.00004 -0.00045 -0.00049 2.12044 A19 2.16195 -0.00027 -0.00025 -0.00192 -0.00217 2.15978 A20 2.15697 -0.00030 -0.00019 -0.00216 -0.00234 2.15462 A21 1.96427 0.00057 0.00044 0.00407 0.00451 1.96878 A22 2.15439 -0.00007 -0.00052 -0.00063 -0.00115 2.15325 A23 2.16108 -0.00020 0.00002 -0.00153 -0.00151 2.15957 A24 1.96771 0.00026 0.00050 0.00216 0.00266 1.97037 D1 0.05780 0.00003 -0.00035 0.00182 0.00147 0.05927 D2 -3.07976 0.00004 0.00001 0.00191 0.00192 -3.07784 D3 -3.07617 -0.00002 -0.00002 -0.00074 -0.00076 -3.07692 D4 0.06946 -0.00001 0.00034 -0.00065 -0.00031 0.06915 D5 -0.04026 -0.00005 0.00042 -0.00225 -0.00183 -0.04209 D6 3.10101 0.00004 0.00026 0.00326 0.00352 3.10453 D7 3.09392 0.00000 0.00010 0.00024 0.00034 3.09425 D8 -0.04800 0.00009 -0.00006 0.00575 0.00569 -0.04231 D9 3.13452 0.00012 0.00052 0.00683 0.00735 -3.14131 D10 -0.00720 0.00017 0.00009 0.00736 0.00745 0.00025 D11 0.00077 0.00007 0.00086 0.00420 0.00506 0.00583 D12 -3.14094 0.00012 0.00043 0.00473 0.00516 -3.13578 D13 -0.04131 0.00000 0.00016 -0.00031 -0.00015 -0.04145 D14 3.10411 0.00000 0.00015 -0.00032 -0.00017 3.10394 D15 3.09635 0.00000 -0.00018 -0.00039 -0.00058 3.09578 D16 -0.04142 -0.00001 -0.00020 -0.00040 -0.00060 -0.04201 D17 0.00473 -0.00003 -0.00045 -0.00251 -0.00296 0.00177 D18 -3.13767 -0.00006 -0.00012 -0.00150 -0.00162 -3.13929 D19 -3.13270 -0.00002 -0.00008 -0.00243 -0.00251 -3.13521 D20 0.00809 -0.00006 0.00025 -0.00141 -0.00116 0.00692 D21 0.00306 -0.00003 -0.00001 -0.00093 -0.00094 0.00212 D22 -3.13788 -0.00002 -0.00008 -0.00048 -0.00056 -3.13844 D23 3.14063 -0.00002 0.00000 -0.00092 -0.00092 3.13972 D24 -0.00031 -0.00001 -0.00006 -0.00047 -0.00053 -0.00084 D25 0.01803 0.00001 0.00006 0.00058 0.00064 0.01867 D26 -3.12181 -0.00004 0.00020 -0.00289 -0.00269 -3.12450 D27 -3.12419 0.00001 0.00013 0.00015 0.00027 -3.12391 D28 0.01917 -0.00004 0.00026 -0.00332 -0.00306 0.01611 D29 0.00196 0.00003 -0.00028 0.00108 0.00080 0.00276 D30 -3.13930 -0.00007 -0.00011 -0.00471 -0.00482 3.13907 D31 -3.14147 0.00008 -0.00041 0.00470 0.00429 -3.13718 D32 0.00045 -0.00002 -0.00025 -0.00108 -0.00133 -0.00088 Item Value Threshold Converged? Maximum Force 0.001081 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.012406 0.001800 NO RMS Displacement 0.002352 0.001200 NO Predicted change in Energy=-7.206303D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009394 -1.790395 0.033184 2 6 0 0.472067 -1.705295 0.141554 3 6 0 1.068610 -0.358326 0.144056 4 6 0 0.325040 0.756080 0.006019 5 6 0 -1.122208 0.669393 -0.151020 6 6 0 -1.744364 -0.525027 -0.139485 7 1 0 2.151550 -0.309361 0.260594 8 1 0 0.769010 1.750043 0.005361 9 1 0 -1.668328 1.603051 -0.274757 10 1 0 -2.825459 -0.605046 -0.253386 11 6 0 1.257035 -2.791759 0.229349 12 1 0 0.882080 -3.804674 0.226939 13 1 0 2.332509 -2.743913 0.310479 14 6 0 -1.676675 -2.954851 0.092923 15 1 0 -2.751141 -3.028368 0.015209 16 1 0 -1.198338 -3.914066 0.223253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487855 0.000000 3 C 2.526107 1.473158 0.000000 4 C 2.875063 2.469485 1.346793 0.000000 5 C 2.469254 2.875145 2.437819 1.458322 0.000000 6 C 1.473483 2.526773 2.832139 2.438205 1.346793 7 H 3.498105 2.187113 1.090292 2.129814 3.441638 8 H 3.962095 3.470747 2.134061 1.088610 2.183796 9 H 3.470518 3.962292 3.393116 2.183967 1.088703 10 H 2.187525 3.498600 3.922067 3.441744 2.129727 11 C 2.485541 1.343237 2.442207 3.675004 4.217233 12 H 2.769934 2.140746 3.452387 4.599954 4.917042 13 H 3.486317 2.137407 2.704841 4.046305 4.878393 14 C 1.343425 2.486131 3.779040 4.217277 3.674519 15 H 2.136956 3.486482 4.662212 4.876989 4.044069 16 H 2.140515 2.770487 4.217655 4.917127 4.599345 6 7 8 9 10 6 C 0.000000 7 H 3.922336 0.000000 8 H 3.393225 2.493532 0.000000 9 H 2.133728 4.305274 2.457782 0.000000 10 H 1.090019 5.012207 4.305067 2.493010 0.000000 11 C 3.779221 2.638832 4.573435 5.303417 4.656341 12 H 4.217648 3.718857 5.560284 5.999981 4.920790 13 H 4.663349 2.441778 4.767942 5.936775 5.612249 14 C 2.441852 4.656397 5.303308 4.572716 2.638413 15 H 2.702637 5.611558 5.935046 4.765145 2.439295 16 H 3.451856 4.921081 6.000006 5.559450 3.718107 11 12 13 14 15 11 C 0.000000 12 H 1.080090 0.000000 13 H 1.079590 1.798871 0.000000 14 C 2.941405 2.699515 4.020619 0.000000 15 H 4.020860 3.721259 5.100156 1.079778 0.000000 16 H 2.699717 2.083296 3.720719 1.079761 1.799705 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 0.620330 -0.743748 0.002429 2 6 0 0.620638 0.744097 -0.003050 3 6 0 -0.690013 1.415710 0.033364 4 6 0 -1.848664 0.729218 0.023010 5 6 0 -1.848747 -0.728386 -0.022767 6 6 0 -0.690549 -1.415629 -0.033922 7 1 0 -0.674169 2.505407 0.065689 8 1 0 -2.815791 1.228375 0.047087 9 1 0 -2.815949 -1.227657 -0.045634 10 1 0 -0.675180 -2.505079 -0.065653 11 6 0 1.750365 1.469564 -0.044301 12 1 0 2.739815 1.037778 -0.078098 13 1 0 1.764632 2.549058 -0.046676 14 6 0 1.749421 -1.470495 0.044659 15 1 0 1.761010 -2.550204 0.048797 16 1 0 2.738947 -1.039664 0.077957 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2173812 2.3554221 1.3607294 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6654991083 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\Diels-Alder\o-xylylene\o-xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000003 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872920722963E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 1.0035 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 0.000195758 0.000114759 -0.000007978 2 6 -0.000558734 0.000088145 -0.000057634 3 6 0.000331902 0.000170273 0.000017090 4 6 -0.000115243 -0.000157013 -0.000097324 5 6 -0.000012058 -0.000014933 0.000106880 6 6 0.000045760 0.000027974 0.000102216 7 1 -0.000104063 -0.000003888 0.000009447 8 1 0.000020366 0.000001399 0.000007524 9 1 0.000034442 0.000000302 -0.000033659 10 1 0.000015094 -0.000027334 -0.000053813 11 6 0.000340856 -0.000379063 0.000178914 12 1 -0.000106048 0.000100020 -0.000053495 13 1 -0.000026236 0.000142007 -0.000075822 14 6 -0.000250822 -0.000065045 -0.000138875 15 1 0.000103701 0.000031009 0.000031320 16 1 0.000085324 -0.000028609 0.000065209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000558734 RMS 0.000148497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235968 RMS 0.000065424 Search for a local minimum. Step number 9 out of a maximum of 82 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 5 6 7 8 9 DE= -8.13D-06 DEPred=-7.21D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 4.0363D+00 5.6136D-02 Trust test= 1.13D+00 RLast= 1.87D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01001 0.01334 0.01500 0.01682 0.01760 Eigenvalues --- 0.01856 0.01974 0.02104 0.02251 0.02412 Eigenvalues --- 0.03412 0.03541 0.04378 0.09078 0.15008 Eigenvalues --- 0.15995 0.16004 0.16014 0.16047 0.16069 Eigenvalues --- 0.16131 0.21200 0.22232 0.24207 0.24822 Eigenvalues --- 0.25187 0.32489 0.33655 0.33709 0.33735 Eigenvalues --- 0.33823 0.34144 0.35364 0.36762 0.37226 Eigenvalues --- 0.37297 0.37559 0.40726 0.53475 0.66605 Eigenvalues --- 0.69226 0.82693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.64131391D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14329 -0.13171 -0.01158 Iteration 1 RMS(Cart)= 0.00090974 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81164 -0.00017 0.00003 -0.00057 -0.00054 2.81110 R2 2.78448 -0.00006 -0.00002 -0.00016 -0.00018 2.78430 R3 2.53871 0.00008 0.00008 0.00012 0.00020 2.53890 R4 2.78387 0.00010 0.00000 0.00033 0.00033 2.78419 R5 2.53835 0.00024 0.00010 0.00040 0.00050 2.53885 R6 2.54507 -0.00008 0.00004 -0.00016 -0.00012 2.54495 R7 2.06035 -0.00010 0.00004 -0.00036 -0.00032 2.06003 R8 2.75583 -0.00005 -0.00007 -0.00017 -0.00024 2.75559 R9 2.05717 0.00001 -0.00007 0.00004 -0.00003 2.05715 R10 2.54507 -0.00005 -0.00015 -0.00011 -0.00027 2.54480 R11 2.05735 -0.00001 -0.00003 -0.00004 -0.00007 2.05728 R12 2.05984 -0.00001 0.00000 -0.00002 -0.00002 2.05982 R13 2.04107 -0.00006 -0.00009 -0.00018 -0.00027 2.04081 R14 2.04013 -0.00003 -0.00004 -0.00007 -0.00011 2.04002 R15 2.04049 -0.00011 -0.00004 -0.00037 -0.00041 2.04008 R16 2.04045 0.00007 -0.00013 0.00026 0.00013 2.04059 A1 2.04437 -0.00001 -0.00002 -0.00001 -0.00003 2.04434 A2 2.14231 -0.00001 -0.00005 -0.00003 -0.00008 2.14223 A3 2.09649 0.00001 0.00008 0.00004 0.00012 2.09661 A4 2.04387 0.00007 0.00002 0.00039 0.00041 2.04427 A5 2.14168 0.00008 0.00009 0.00039 0.00048 2.14215 A6 2.09763 -0.00016 -0.00010 -0.00078 -0.00089 2.09675 A7 2.13274 -0.00012 -0.00009 -0.00059 -0.00068 2.13206 A8 2.03025 0.00006 0.00013 0.00029 0.00042 2.03066 A9 2.12020 0.00006 -0.00004 0.00030 0.00026 2.12046 A10 2.10570 0.00006 0.00005 0.00035 0.00040 2.10611 A11 2.12988 -0.00005 -0.00006 -0.00032 -0.00037 2.12950 A12 2.04760 -0.00001 0.00000 -0.00003 -0.00003 2.04758 A13 2.10626 0.00000 0.00001 -0.00003 -0.00002 2.10624 A14 2.04775 -0.00003 0.00000 -0.00018 -0.00019 2.04757 A15 2.12917 0.00003 -0.00001 0.00022 0.00021 2.12938 A16 2.13197 0.00000 0.00002 -0.00003 -0.00001 2.13197 A17 2.03076 -0.00002 0.00005 -0.00016 -0.00010 2.03066 A18 2.12044 0.00003 -0.00008 0.00020 0.00012 2.12055 A19 2.15978 -0.00009 -0.00038 -0.00062 -0.00101 2.15878 A20 2.15462 -0.00010 -0.00039 -0.00071 -0.00110 2.15353 A21 1.96878 0.00019 0.00077 0.00133 0.00210 1.97088 A22 2.15325 0.00002 -0.00031 0.00017 -0.00014 2.15310 A23 2.15957 -0.00007 -0.00021 -0.00053 -0.00074 2.15883 A24 1.97037 0.00006 0.00052 0.00036 0.00088 1.97125 D1 0.05927 -0.00002 0.00011 -0.00135 -0.00124 0.05803 D2 -3.07784 0.00000 0.00028 -0.00061 -0.00033 -3.07817 D3 -3.07692 -0.00002 -0.00011 -0.00159 -0.00170 -3.07863 D4 0.06915 0.00000 0.00005 -0.00084 -0.00079 0.06836 D5 -0.04209 0.00002 -0.00014 0.00099 0.00085 -0.04124 D6 3.10453 -0.00002 0.00058 -0.00179 -0.00121 3.10332 D7 3.09425 0.00002 0.00008 0.00122 0.00130 3.09555 D8 -0.04231 -0.00002 0.00080 -0.00156 -0.00076 -0.04307 D9 -3.14131 -0.00002 0.00120 -0.00012 0.00108 -3.14023 D10 0.00025 0.00005 0.00109 0.00163 0.00272 0.00298 D11 0.00583 -0.00002 0.00097 -0.00036 0.00061 0.00644 D12 -3.13578 0.00005 0.00086 0.00139 0.00225 -3.13354 D13 -0.04145 0.00000 0.00003 0.00026 0.00029 -0.04117 D14 3.10394 0.00000 0.00002 0.00032 0.00033 3.10428 D15 3.09578 -0.00001 -0.00013 -0.00046 -0.00060 3.09518 D16 -0.04201 -0.00001 -0.00014 -0.00041 -0.00055 -0.04256 D17 0.00177 0.00003 -0.00055 0.00031 -0.00025 0.00152 D18 -3.13929 -0.00007 -0.00027 -0.00200 -0.00226 -3.14155 D19 -3.13521 0.00004 -0.00038 0.00107 0.00069 -3.13452 D20 0.00692 -0.00005 -0.00010 -0.00123 -0.00133 0.00559 D21 0.00212 0.00002 -0.00014 0.00126 0.00112 0.00324 D22 -3.13844 0.00000 -0.00010 0.00011 0.00001 -3.13843 D23 3.13972 0.00002 -0.00013 0.00121 0.00107 3.14079 D24 -0.00084 0.00000 -0.00009 0.00006 -0.00004 -0.00088 D25 0.01867 -0.00003 0.00011 -0.00170 -0.00159 0.01707 D26 -3.12450 0.00001 -0.00033 0.00127 0.00094 -3.12356 D27 -3.12391 -0.00001 0.00007 -0.00061 -0.00053 -3.12444 D28 0.01611 0.00003 -0.00037 0.00237 0.00200 0.01811 D29 0.00276 0.00001 0.00004 0.00052 0.00056 0.00332 D30 3.13907 0.00005 -0.00072 0.00344 0.00272 -3.14139 D31 -3.13718 -0.00003 0.00050 -0.00260 -0.00210 -3.13928 D32 -0.00088 0.00001 -0.00026 0.00033 0.00007 -0.00081 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.003563 0.001800 NO RMS Displacement 0.000910 0.001200 YES Predicted change in Energy=-1.259249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009661 -1.790378 0.033750 2 6 0 0.471503 -1.705390 0.142336 3 6 0 1.068810 -0.358570 0.144175 4 6 0 0.325088 0.755592 0.005602 5 6 0 -1.122223 0.669255 -0.149884 6 6 0 -1.744495 -0.524945 -0.138216 7 1 0 2.151598 -0.309665 0.260544 8 1 0 0.769267 1.749446 0.004402 9 1 0 -1.667840 1.602977 -0.275010 10 1 0 -2.825430 -0.605031 -0.253469 11 6 0 1.257084 -2.791752 0.229974 12 1 0 0.881584 -3.804314 0.227388 13 1 0 2.332571 -2.742334 0.309185 14 6 0 -1.676886 -2.955054 0.092183 15 1 0 -2.751056 -3.028517 0.013323 16 1 0 -1.197918 -3.913832 0.223985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487569 0.000000 3 C 2.526323 1.473331 0.000000 4 C 2.874772 2.469122 1.346729 0.000000 5 C 2.469046 2.874768 2.437933 1.458197 0.000000 6 C 1.473389 2.526422 2.832333 2.437957 1.346652 7 H 3.498215 2.187405 1.090121 2.129766 3.441604 8 H 3.961793 3.470386 2.133774 1.088596 2.183656 9 H 3.470359 3.961850 3.393027 2.183705 1.088665 10 H 2.187363 3.498173 3.922240 3.441536 2.129659 11 C 2.485837 1.343503 2.441963 3.674589 4.217103 12 H 2.769520 2.140299 3.451830 4.599088 4.916339 13 H 3.486058 2.136976 2.703082 4.044457 4.877016 14 C 1.343530 2.485911 3.779323 4.217143 3.674488 15 H 2.136787 3.485999 4.662307 4.876699 4.043915 16 H 2.140253 2.769629 4.217145 4.916376 4.598933 6 7 8 9 10 6 C 0.000000 7 H 3.922359 0.000000 8 H 3.392962 2.493268 0.000000 9 H 2.133691 4.305011 2.457440 0.000000 10 H 1.090007 5.012211 4.304869 2.493146 0.000000 11 C 3.779346 2.638531 4.572890 5.303191 4.656435 12 H 4.217134 3.718415 5.559369 5.999230 4.920222 13 H 4.662559 2.439877 4.765805 5.935175 5.611561 14 C 2.441943 4.656578 5.303177 4.572807 2.638416 15 H 2.702591 5.611532 5.934785 4.765210 2.439261 16 H 3.451737 4.920428 5.999228 5.559226 3.718188 11 12 13 14 15 11 C 0.000000 12 H 1.079948 0.000000 13 H 1.079531 1.799960 0.000000 14 C 2.941741 2.699128 4.020956 0.000000 15 H 4.020968 3.720720 5.100264 1.079563 0.000000 16 H 2.699284 2.082386 3.720755 1.079832 1.800111 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 0.620404 -0.743760 0.002726 2 6 0 0.620467 0.743800 -0.002467 3 6 0 -0.690201 1.415800 0.033166 4 6 0 -1.848487 0.728825 0.022185 5 6 0 -1.848471 -0.728700 -0.022073 6 6 0 -0.690326 -1.415760 -0.033031 7 1 0 -0.674578 2.505333 0.065370 8 1 0 -2.815650 1.227911 0.045662 9 1 0 -2.815680 -1.227803 -0.046431 10 1 0 -0.674707 -2.505152 -0.066161 11 6 0 1.749943 1.470143 -0.043828 12 1 0 2.739106 1.038058 -0.077694 13 1 0 1.762262 2.549596 -0.047979 14 6 0 1.749803 -1.470296 0.043677 15 1 0 1.761537 -2.549791 0.046617 16 1 0 2.738916 -1.038463 0.078487 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2171979 2.3558634 1.3608193 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6710759613 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\Diels-Alder\o-xylylene\o-xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 -0.000103 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872910032883E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 1.0035 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 0.000091098 -0.000008637 0.000044890 2 6 -0.000119940 -0.000015594 -0.000025762 3 6 0.000130460 0.000026875 0.000000194 4 6 -0.000016505 -0.000008631 0.000076130 5 6 0.000033288 0.000102514 -0.000112064 6 6 -0.000075476 -0.000097333 -0.000058292 7 1 -0.000044228 -0.000017064 -0.000001270 8 1 0.000019731 0.000038648 -0.000016711 9 1 -0.000006959 0.000023548 0.000047433 10 1 -0.000013667 -0.000013036 0.000030244 11 6 0.000058369 -0.000040977 0.000023433 12 1 -0.000011336 0.000005580 -0.000004673 13 1 -0.000011892 0.000015072 -0.000000230 14 6 -0.000073043 0.000047468 -0.000011070 15 1 0.000017008 -0.000015832 0.000025070 16 1 0.000023092 -0.000042601 -0.000017322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130460 RMS 0.000049699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142902 RMS 0.000027025 Search for a local minimum. Step number 10 out of a maximum of 82 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 5 6 7 8 9 10 DE= -1.07D-06 DEPred=-1.26D-06 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 8.11D-03 DXNew= 4.0363D+00 2.4316D-02 Trust test= 8.49D-01 RLast= 8.11D-03 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00991 0.01359 0.01553 0.01679 0.01835 Eigenvalues --- 0.01924 0.01981 0.02235 0.02343 0.02548 Eigenvalues --- 0.03405 0.03548 0.04357 0.08687 0.13738 Eigenvalues --- 0.15994 0.16003 0.16021 0.16040 0.16068 Eigenvalues --- 0.16132 0.20620 0.22198 0.24019 0.24747 Eigenvalues --- 0.25193 0.32446 0.33289 0.33709 0.33743 Eigenvalues --- 0.33763 0.33922 0.35216 0.36814 0.37221 Eigenvalues --- 0.37267 0.37512 0.40784 0.53516 0.67653 Eigenvalues --- 0.70391 0.82651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.10762183D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84906 0.20539 -0.06782 0.01337 Iteration 1 RMS(Cart)= 0.00028479 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81110 -0.00004 0.00006 -0.00025 -0.00019 2.81091 R2 2.78430 0.00003 0.00001 0.00001 0.00002 2.78433 R3 2.53890 0.00003 0.00004 -0.00001 0.00004 2.53894 R4 2.78419 0.00006 -0.00002 0.00017 0.00015 2.78434 R5 2.53885 0.00004 -0.00002 0.00013 0.00010 2.53896 R6 2.54495 0.00005 0.00002 0.00001 0.00003 2.54498 R7 2.06003 -0.00004 0.00003 -0.00019 -0.00016 2.05987 R8 2.75559 0.00005 -0.00002 0.00007 0.00005 2.75564 R9 2.05715 0.00004 -0.00001 0.00011 0.00010 2.05725 R10 2.54480 0.00014 -0.00010 0.00028 0.00018 2.54498 R11 2.05728 0.00002 -0.00001 0.00004 0.00003 2.05730 R12 2.05982 0.00001 -0.00001 0.00003 0.00001 2.05983 R13 2.04081 0.00000 0.00002 -0.00004 -0.00001 2.04079 R14 2.04002 -0.00001 0.00002 -0.00004 -0.00003 2.03999 R15 2.04008 -0.00002 0.00002 -0.00009 -0.00007 2.04001 R16 2.04059 0.00005 0.00003 0.00011 0.00013 2.04072 A1 2.04434 0.00001 -0.00001 0.00002 0.00002 2.04435 A2 2.14223 0.00000 0.00001 0.00002 0.00003 2.14226 A3 2.09661 -0.00001 0.00000 -0.00004 -0.00005 2.09656 A4 2.04427 0.00003 -0.00004 0.00016 0.00012 2.04439 A5 2.14215 0.00001 0.00000 0.00010 0.00009 2.14224 A6 2.09675 -0.00004 0.00004 -0.00025 -0.00021 2.09654 A7 2.13206 -0.00001 0.00000 -0.00015 -0.00014 2.13192 A8 2.03066 -0.00001 -0.00002 0.00000 -0.00001 2.03065 A9 2.12046 0.00002 0.00001 0.00014 0.00016 2.12061 A10 2.10611 0.00000 0.00000 0.00007 0.00007 2.10617 A11 2.12950 0.00000 0.00001 -0.00005 -0.00004 2.12946 A12 2.04758 0.00000 -0.00001 -0.00001 -0.00003 2.04755 A13 2.10624 -0.00002 0.00001 -0.00004 -0.00003 2.10620 A14 2.04757 0.00000 0.00002 -0.00008 -0.00006 2.04751 A15 2.12938 0.00002 -0.00003 0.00013 0.00009 2.12947 A16 2.13197 -0.00001 0.00001 -0.00005 -0.00004 2.13193 A17 2.03066 -0.00001 0.00002 -0.00010 -0.00008 2.03058 A18 2.12055 0.00002 -0.00003 0.00015 0.00012 2.12067 A19 2.15878 -0.00001 0.00012 -0.00021 -0.00009 2.15869 A20 2.15353 -0.00001 0.00010 -0.00021 -0.00011 2.15342 A21 1.97088 0.00002 -0.00021 0.00042 0.00020 1.97108 A22 2.15310 0.00003 0.00013 0.00002 0.00015 2.15325 A23 2.15883 -0.00001 0.00002 -0.00012 -0.00010 2.15873 A24 1.97125 -0.00001 -0.00015 0.00010 -0.00005 1.97120 D1 0.05803 0.00001 0.00038 -0.00009 0.00029 0.05832 D2 -3.07817 0.00000 0.00015 -0.00022 -0.00007 -3.07824 D3 -3.07863 0.00001 0.00022 0.00004 0.00026 -3.07836 D4 0.06836 0.00000 -0.00001 -0.00009 -0.00010 0.06826 D5 -0.04124 -0.00001 -0.00036 0.00030 -0.00006 -0.04130 D6 3.10332 0.00002 0.00029 0.00045 0.00074 3.10406 D7 3.09555 0.00000 -0.00021 0.00018 -0.00003 3.09552 D8 -0.04307 0.00002 0.00044 0.00032 0.00077 -0.04230 D9 -3.14023 -0.00002 0.00007 -0.00072 -0.00066 -3.14089 D10 0.00298 -0.00002 -0.00003 -0.00044 -0.00047 0.00250 D11 0.00644 -0.00002 -0.00010 -0.00059 -0.00069 0.00575 D12 -3.13354 -0.00002 -0.00020 -0.00031 -0.00050 -3.13404 D13 -0.04117 0.00000 -0.00010 0.00005 -0.00006 -0.04122 D14 3.10428 -0.00001 -0.00011 -0.00018 -0.00029 3.10399 D15 3.09518 0.00001 0.00012 0.00018 0.00030 3.09548 D16 -0.04256 0.00000 0.00011 -0.00005 0.00007 -0.04250 D17 0.00152 0.00001 0.00002 0.00041 0.00043 0.00196 D18 -3.14155 0.00001 0.00029 -0.00023 0.00006 -3.14149 D19 -3.13452 0.00000 -0.00021 0.00027 0.00006 -3.13446 D20 0.00559 -0.00001 0.00006 -0.00037 -0.00031 0.00528 D21 0.00324 -0.00001 -0.00022 -0.00019 -0.00041 0.00284 D22 -3.13843 0.00000 -0.00001 0.00011 0.00010 -3.13833 D23 3.14079 -0.00001 -0.00021 0.00004 -0.00017 3.14062 D24 -0.00088 0.00001 0.00000 0.00034 0.00034 -0.00054 D25 0.01707 0.00002 0.00025 0.00039 0.00065 0.01772 D26 -3.12356 -0.00002 -0.00035 -0.00071 -0.00106 -3.12462 D27 -3.12444 0.00001 0.00005 0.00011 0.00016 -3.12428 D28 0.01811 -0.00003 -0.00055 -0.00099 -0.00154 0.01657 D29 0.00332 -0.00001 0.00005 -0.00045 -0.00040 0.00292 D30 -3.14139 -0.00003 -0.00064 -0.00060 -0.00124 3.14055 D31 -3.13928 0.00003 0.00068 0.00070 0.00139 -3.13790 D32 -0.00081 0.00001 0.00000 0.00055 0.00055 -0.00026 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001131 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-1.939503D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4876 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4734 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3435 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4733 -DE/DX = 0.0001 ! ! R5 R(2,11) 1.3435 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3467 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0901 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4582 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0886 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0001 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.09 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0799 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0796 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0798 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1319 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.7405 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.127 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1283 -DE/DX = 0.0 ! ! A5 A(1,2,11) 122.7363 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.1347 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.158 -DE/DX = 0.0 ! ! A8 A(2,3,7) 116.3484 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.4932 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.671 -DE/DX = 0.0 ! ! A11 A(3,4,8) 122.0115 -DE/DX = 0.0 ! ! A12 A(5,4,8) 117.3175 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6785 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.3169 -DE/DX = 0.0 ! ! A15 A(6,5,9) 122.0046 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1528 -DE/DX = 0.0 ! ! A17 A(1,6,10) 116.3481 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.4988 -DE/DX = 0.0 ! ! A19 A(2,11,12) 123.6888 -DE/DX = 0.0 ! ! A20 A(2,11,13) 123.388 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9231 -DE/DX = 0.0 ! ! A22 A(1,14,15) 123.3637 -DE/DX = 0.0 ! ! A23 A(1,14,16) 123.6917 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9445 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 3.3248 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -176.3661 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -176.3922 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 3.9168 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -2.3628 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 177.8072 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 177.362 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) -2.4679 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) -179.9219 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) 0.1705 -DE/DX = 0.0 ! ! D11 D(6,1,14,15) 0.3692 -DE/DX = 0.0 ! ! D12 D(6,1,14,16) -179.5384 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -2.3586 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 177.862 -DE/DX = 0.0 ! ! D15 D(11,2,3,4) 177.3408 -DE/DX = 0.0 ! ! D16 D(11,2,3,7) -2.4386 -DE/DX = 0.0 ! ! D17 D(1,2,11,12) 0.0874 -DE/DX = 0.0 ! ! D18 D(1,2,11,13) -179.9975 -DE/DX = 0.0 ! ! D19 D(3,2,11,12) -179.5946 -DE/DX = 0.0 ! ! D20 D(3,2,11,13) 0.3205 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.1859 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) -179.8187 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) 179.9541 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) -0.0505 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.9783 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -178.9667 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) -179.0174 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 1.0377 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.1901 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 180.0114 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -179.8676 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0463 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009661 -1.790378 0.033750 2 6 0 0.471503 -1.705390 0.142336 3 6 0 1.068810 -0.358570 0.144175 4 6 0 0.325088 0.755592 0.005602 5 6 0 -1.122223 0.669255 -0.149884 6 6 0 -1.744495 -0.524945 -0.138216 7 1 0 2.151598 -0.309665 0.260544 8 1 0 0.769267 1.749446 0.004402 9 1 0 -1.667840 1.602977 -0.275010 10 1 0 -2.825430 -0.605031 -0.253469 11 6 0 1.257084 -2.791752 0.229974 12 1 0 0.881584 -3.804314 0.227388 13 1 0 2.332571 -2.742334 0.309185 14 6 0 -1.676886 -2.955054 0.092183 15 1 0 -2.751056 -3.028517 0.013323 16 1 0 -1.197918 -3.913832 0.223985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487569 0.000000 3 C 2.526323 1.473331 0.000000 4 C 2.874772 2.469122 1.346729 0.000000 5 C 2.469046 2.874768 2.437933 1.458197 0.000000 6 C 1.473389 2.526422 2.832333 2.437957 1.346652 7 H 3.498215 2.187405 1.090121 2.129766 3.441604 8 H 3.961793 3.470386 2.133774 1.088596 2.183656 9 H 3.470359 3.961850 3.393027 2.183705 1.088665 10 H 2.187363 3.498173 3.922240 3.441536 2.129659 11 C 2.485837 1.343503 2.441963 3.674589 4.217103 12 H 2.769520 2.140299 3.451830 4.599088 4.916339 13 H 3.486058 2.136976 2.703082 4.044457 4.877016 14 C 1.343530 2.485911 3.779323 4.217143 3.674488 15 H 2.136787 3.485999 4.662307 4.876699 4.043915 16 H 2.140253 2.769629 4.217145 4.916376 4.598933 6 7 8 9 10 6 C 0.000000 7 H 3.922359 0.000000 8 H 3.392962 2.493268 0.000000 9 H 2.133691 4.305011 2.457440 0.000000 10 H 1.090007 5.012211 4.304869 2.493146 0.000000 11 C 3.779346 2.638531 4.572890 5.303191 4.656435 12 H 4.217134 3.718415 5.559369 5.999230 4.920222 13 H 4.662559 2.439877 4.765805 5.935175 5.611561 14 C 2.441943 4.656578 5.303177 4.572807 2.638416 15 H 2.702591 5.611532 5.934785 4.765210 2.439261 16 H 3.451737 4.920428 5.999228 5.559226 3.718188 11 12 13 14 15 11 C 0.000000 12 H 1.079948 0.000000 13 H 1.079531 1.799960 0.000000 14 C 2.941741 2.699128 4.020956 0.000000 15 H 4.020968 3.720720 5.100264 1.079563 0.000000 16 H 2.699284 2.082386 3.720755 1.079832 1.800111 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 0.620404 -0.743760 0.002726 2 6 0 0.620467 0.743800 -0.002467 3 6 0 -0.690201 1.415800 0.033166 4 6 0 -1.848487 0.728825 0.022185 5 6 0 -1.848471 -0.728700 -0.022073 6 6 0 -0.690326 -1.415760 -0.033031 7 1 0 -0.674578 2.505333 0.065370 8 1 0 -2.815650 1.227911 0.045662 9 1 0 -2.815680 -1.227803 -0.046431 10 1 0 -0.674707 -2.505152 -0.066161 11 6 0 1.749943 1.470143 -0.043828 12 1 0 2.739106 1.038058 -0.077694 13 1 0 1.762262 2.549596 -0.047979 14 6 0 1.749803 -1.470296 0.043677 15 1 0 1.761537 -2.549791 0.046617 16 1 0 2.738916 -1.038463 0.078487 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2171979 2.3558634 1.3608193 ********************************************************************** 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) Virtual (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 -- -1.08638 -1.00939 -0.98688 -0.89963 -0.83291 Alpha occ. eigenvalues -- -0.76406 -0.71666 -0.62560 -0.60215 -0.58939 Alpha occ. eigenvalues -- -0.52466 -0.52044 -0.50356 -0.48935 -0.48377 Alpha occ. eigenvalues -- -0.44512 -0.42336 -0.39630 -0.39484 -0.31576 Alpha virt. eigenvalues -- -0.02497 0.04202 0.04229 0.09820 0.14373 Alpha virt. eigenvalues -- 0.14651 0.15760 0.17104 0.19251 0.20050 Alpha virt. eigenvalues -- 0.20140 0.21489 0.21790 0.22063 0.22225 Alpha virt. eigenvalues -- 0.22525 0.22715 0.23028 0.23125 0.24281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937893 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937867 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169445 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138137 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138159 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169446 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.849236 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853874 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853871 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849246 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366070 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841755 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843591 0.000000 0.000000 0.000000 14 C 0.000000 4.366056 0.000000 0.000000 15 H 0.000000 0.000000 0.843594 0.000000 16 H 0.000000 0.000000 0.000000 0.841762 Mulliken charges: 1 1 C 0.062107 2 C 0.062133 3 C -0.169445 4 C -0.138137 5 C -0.138159 6 C -0.169446 7 H 0.150764 8 H 0.146126 9 H 0.146129 10 H 0.150754 11 C -0.366070 12 H 0.158245 13 H 0.156409 14 C -0.366056 15 H 0.156406 16 H 0.158238 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062107 2 C 0.062133 3 C -0.018680 4 C 0.007989 5 C 0.007971 6 C -0.018692 11 C -0.051416 14 C -0.051411 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2475 Y= 0.0001 Z= -0.0014 Tot= 0.2476 N-N= 1.866710759613D+02 E-N=-3.231386932523D+02 KE=-2.480846534720D+01 1|1| IMPERIAL COLLEGE-CHWS-150|FOpt|RPM6|ZDO|C8H8|MK2815|06-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.0096613009,-1.7903784122,0.0337501425|C,0.47150270 35,-1.7053900772,0.1423363484|C,1.0688095302,-0.3585699833,0.144175378 2|C,0.3250881464,0.7555915843,0.0056019257|C,-1.1222230398,0.669254589 2,-0.1498844427|C,-1.7444954651,-0.5249445939,-0.1382157593|H,2.151597 9787,-0.3096649161,0.2605442783|H,0.7692670979,1.7494455066,0.00440172 09|H,-1.6678395126,1.6029769389,-0.2750099087|H,-2.8254297317,-0.60503 05881,-0.2534686194|C,1.2570841115,-2.7917520105,0.2299741938|H,0.8815 837167,-3.8043138165,0.227388131|H,2.3325708733,-2.742334336,0.3091850 787|C,-1.6768864595,-2.9550542625,0.0921832902|H,-2.7510558819,-3.0285 16548,0.0133233348|H,-1.1979179868,-3.9138315345,0.2239847975||Version =EM64W-G09RevD.01|State=1-A|HF=0.087291|RMSD=9.341e-009|RMSF=4.970e-00 5|Dipole=-0.0050135,0.0970232,-0.0068676|PG=C01 [X(C8H8)]||@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 06 18:23:34 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\Diels-Alder\o-xylylene\o-xylylene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0096613009,-1.7903784122,0.0337501425 C,0,0.4715027035,-1.7053900772,0.1423363484 C,0,1.0688095302,-0.3585699833,0.1441753782 C,0,0.3250881464,0.7555915843,0.0056019257 C,0,-1.1222230398,0.6692545892,-0.1498844427 C,0,-1.7444954651,-0.5249445939,-0.1382157593 H,0,2.1515979787,-0.3096649161,0.2605442783 H,0,0.7692670979,1.7494455066,0.0044017209 H,0,-1.6678395126,1.6029769389,-0.2750099087 H,0,-2.8254297317,-0.6050305881,-0.2534686194 C,0,1.2570841115,-2.7917520105,0.2299741938 H,0,0.8815837167,-3.8043138165,0.227388131 H,0,2.3325708733,-2.742334336,0.3091850787 C,0,-1.6768864595,-2.9550542625,0.0921832902 H,0,-2.7510558819,-3.028516548,0.0133233348 H,0,-1.1979179868,-3.9138315345,0.2239847975 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4876 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4734 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3435 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4733 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3435 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3467 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4582 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0886 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.09 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0796 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0798 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.1319 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 122.7405 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.127 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1283 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 122.7363 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.1347 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.158 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 116.3484 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 121.4932 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.671 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 122.0115 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 117.3175 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6785 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.3169 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 122.0046 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.1528 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 116.3481 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.4988 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 123.6888 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 123.388 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9231 calculate D2E/DX2 analytically ! ! A22 A(1,14,15) 123.3637 calculate D2E/DX2 analytically ! ! A23 A(1,14,16) 123.6917 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9445 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 3.3248 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -176.3661 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -176.3922 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 3.9168 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -2.3628 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 177.8072 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 177.362 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) -2.4679 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) -179.9219 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) 0.1705 calculate D2E/DX2 analytically ! ! D11 D(6,1,14,15) 0.3692 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,16) -179.5384 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -2.3586 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) 177.862 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,4) 177.3408 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,7) -2.4386 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,12) 0.0874 calculate D2E/DX2 analytically ! ! D18 D(1,2,11,13) -179.9975 calculate D2E/DX2 analytically ! ! D19 D(3,2,11,12) -179.5946 calculate D2E/DX2 analytically ! ! D20 D(3,2,11,13) 0.3205 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.1859 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) -179.8187 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,5) 179.9541 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) -0.0505 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.9783 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -178.9667 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) -179.0174 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) 1.0377 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.1901 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) -179.9886 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) -179.8676 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -0.0463 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 -1.009661 -1.790378 0.033750 2 6 0 0.471503 -1.705390 0.142336 3 6 0 1.068810 -0.358570 0.144175 4 6 0 0.325088 0.755592 0.005602 5 6 0 -1.122223 0.669255 -0.149884 6 6 0 -1.744495 -0.524945 -0.138216 7 1 0 2.151598 -0.309665 0.260544 8 1 0 0.769267 1.749446 0.004402 9 1 0 -1.667840 1.602977 -0.275010 10 1 0 -2.825430 -0.605031 -0.253469 11 6 0 1.257084 -2.791752 0.229974 12 1 0 0.881584 -3.804314 0.227388 13 1 0 2.332571 -2.742334 0.309185 14 6 0 -1.676886 -2.955054 0.092183 15 1 0 -2.751056 -3.028517 0.013323 16 1 0 -1.197918 -3.913832 0.223985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487569 0.000000 3 C 2.526323 1.473331 0.000000 4 C 2.874772 2.469122 1.346729 0.000000 5 C 2.469046 2.874768 2.437933 1.458197 0.000000 6 C 1.473389 2.526422 2.832333 2.437957 1.346652 7 H 3.498215 2.187405 1.090121 2.129766 3.441604 8 H 3.961793 3.470386 2.133774 1.088596 2.183656 9 H 3.470359 3.961850 3.393027 2.183705 1.088665 10 H 2.187363 3.498173 3.922240 3.441536 2.129659 11 C 2.485837 1.343503 2.441963 3.674589 4.217103 12 H 2.769520 2.140299 3.451830 4.599088 4.916339 13 H 3.486058 2.136976 2.703082 4.044457 4.877016 14 C 1.343530 2.485911 3.779323 4.217143 3.674488 15 H 2.136787 3.485999 4.662307 4.876699 4.043915 16 H 2.140253 2.769629 4.217145 4.916376 4.598933 6 7 8 9 10 6 C 0.000000 7 H 3.922359 0.000000 8 H 3.392962 2.493268 0.000000 9 H 2.133691 4.305011 2.457440 0.000000 10 H 1.090007 5.012211 4.304869 2.493146 0.000000 11 C 3.779346 2.638531 4.572890 5.303191 4.656435 12 H 4.217134 3.718415 5.559369 5.999230 4.920222 13 H 4.662559 2.439877 4.765805 5.935175 5.611561 14 C 2.441943 4.656578 5.303177 4.572807 2.638416 15 H 2.702591 5.611532 5.934785 4.765210 2.439261 16 H 3.451737 4.920428 5.999228 5.559226 3.718188 11 12 13 14 15 11 C 0.000000 12 H 1.079948 0.000000 13 H 1.079531 1.799960 0.000000 14 C 2.941741 2.699128 4.020956 0.000000 15 H 4.020968 3.720720 5.100264 1.079563 0.000000 16 H 2.699284 2.082386 3.720755 1.079832 1.800111 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 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 0.620404 -0.743760 0.002726 2 6 0 0.620467 0.743800 -0.002467 3 6 0 -0.690201 1.415800 0.033166 4 6 0 -1.848487 0.728825 0.022185 5 6 0 -1.848471 -0.728700 -0.022073 6 6 0 -0.690326 -1.415760 -0.033031 7 1 0 -0.674578 2.505333 0.065370 8 1 0 -2.815650 1.227911 0.045662 9 1 0 -2.815680 -1.227803 -0.046431 10 1 0 -0.674707 -2.505152 -0.066161 11 6 0 1.749943 1.470143 -0.043828 12 1 0 2.739106 1.038058 -0.077694 13 1 0 1.762262 2.549596 -0.047979 14 6 0 1.749803 -1.470296 0.043677 15 1 0 1.761537 -2.549791 0.046617 16 1 0 2.738916 -1.038463 0.078487 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2171979 2.3558634 1.3608193 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6710759613 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise3\Diels-Alder\o-xylylene\o-xylylene.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=898255. 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) = 0.872910032889E-01 A.U. after 2 cycles NFock= 1 Conv=0.90D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.74D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.27D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.18D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.87D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.73D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.99D-06 Max=2.05D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 37 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.97D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.43D-09 Max=5.06D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.07 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) Virtual (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 -- -1.08638 -1.00939 -0.98688 -0.89963 -0.83291 Alpha occ. eigenvalues -- -0.76406 -0.71666 -0.62560 -0.60215 -0.58939 Alpha occ. eigenvalues -- -0.52466 -0.52044 -0.50356 -0.48935 -0.48377 Alpha occ. eigenvalues -- -0.44512 -0.42336 -0.39630 -0.39484 -0.31576 Alpha virt. eigenvalues -- -0.02497 0.04202 0.04229 0.09820 0.14373 Alpha virt. eigenvalues -- 0.14651 0.15760 0.17104 0.19251 0.20050 Alpha virt. eigenvalues -- 0.20140 0.21489 0.21790 0.22063 0.22225 Alpha virt. eigenvalues -- 0.22525 0.22715 0.23028 0.23125 0.24281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937893 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937867 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169445 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138137 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138159 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169446 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.849236 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853874 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853871 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849246 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366070 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841755 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843591 0.000000 0.000000 0.000000 14 C 0.000000 4.366056 0.000000 0.000000 15 H 0.000000 0.000000 0.843594 0.000000 16 H 0.000000 0.000000 0.000000 0.841762 Mulliken charges: 1 1 C 0.062107 2 C 0.062133 3 C -0.169445 4 C -0.138137 5 C -0.138159 6 C -0.169446 7 H 0.150764 8 H 0.146126 9 H 0.146129 10 H 0.150754 11 C -0.366070 12 H 0.158245 13 H 0.156409 14 C -0.366056 15 H 0.156406 16 H 0.158238 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062107 2 C 0.062133 3 C -0.018680 4 C 0.007989 5 C 0.007971 6 C -0.018692 11 C -0.051416 14 C -0.051411 APT charges: 1 1 C 0.072246 2 C 0.072324 3 C -0.193674 4 C -0.153235 5 C -0.153206 6 C -0.193667 7 H 0.172924 8 H 0.178349 9 H 0.178337 10 H 0.172916 11 C -0.463454 12 H 0.165659 13 H 0.221105 14 C -0.463409 15 H 0.221068 16 H 0.165668 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072246 2 C 0.072324 3 C -0.020750 4 C 0.025114 5 C 0.025131 6 C -0.020751 11 C -0.076690 14 C -0.076674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2475 Y= 0.0001 Z= -0.0014 Tot= 0.2476 N-N= 1.866710759613D+02 E-N=-3.231386932499D+02 KE=-2.480846534665D+01 Exact polarizability: 107.275 0.005 101.800 0.000 -0.836 13.136 Approx polarizability: 84.717 0.002 65.411 -0.001 -0.259 8.493 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 --- -5.1633 -4.5340 -2.9888 -0.0116 0.0209 0.0909 Low frequencies --- 9.5412 194.1209 336.8745 Diagonal vibrational polarizability: 2.8296113 2.6644340 10.7978574 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 -- 9.4642 194.1208 336.8745 Red. masses -- 3.1294 3.1754 2.5176 Frc consts -- 0.0002 0.0705 0.1683 IR Inten -- 0.0004 0.8199 0.0672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 3 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 4 6 0.00 0.00 0.12 0.00 0.01 -0.16 0.02 0.00 -0.01 5 6 0.00 0.00 -0.12 0.00 0.01 -0.16 0.02 0.00 0.01 6 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 7 1 0.01 -0.01 0.35 0.00 -0.01 0.40 0.02 -0.03 0.00 8 1 0.00 -0.01 0.24 0.00 0.01 -0.34 0.03 0.01 -0.02 9 1 0.00 0.01 -0.24 0.00 0.01 -0.34 0.03 -0.01 0.02 10 1 0.01 0.01 -0.35 0.00 -0.01 0.40 0.02 0.03 0.00 11 6 -0.01 0.00 -0.23 -0.01 0.00 -0.13 -0.09 0.23 0.00 12 1 -0.01 0.00 -0.41 -0.02 0.00 -0.28 0.01 0.49 -0.01 13 1 -0.01 0.00 -0.25 -0.02 0.00 -0.22 -0.36 0.24 0.00 14 6 -0.01 0.00 0.23 0.01 0.00 -0.13 -0.09 -0.23 0.00 15 1 -0.01 0.00 0.25 0.02 0.00 -0.22 -0.36 -0.24 0.00 16 1 -0.01 0.00 0.41 0.02 0.00 -0.28 0.01 -0.49 0.01 4 5 6 A A A Frequencies -- 386.2086 409.5400 420.0228 Red. masses -- 2.0942 2.2890 2.9295 Frc consts -- 0.1840 0.2262 0.3045 IR Inten -- 0.0014 8.9098 2.3629 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.01 0.02 0.19 -0.02 0.18 -0.03 2 6 0.00 0.00 -0.10 -0.01 0.02 0.19 0.02 0.18 -0.03 3 6 0.00 0.00 -0.09 -0.03 0.02 -0.11 -0.07 0.02 0.03 4 6 0.00 -0.01 0.17 -0.01 -0.01 0.04 0.00 -0.12 -0.01 5 6 0.00 0.01 -0.17 0.01 -0.01 0.04 0.00 -0.12 -0.01 6 6 0.00 0.00 0.09 0.03 0.02 -0.11 0.07 0.02 0.03 7 1 0.00 0.00 -0.10 -0.05 0.03 -0.44 -0.21 0.02 0.10 8 1 0.00 -0.02 0.58 -0.03 -0.03 -0.02 -0.04 -0.18 0.00 9 1 0.00 0.02 -0.58 0.03 -0.03 -0.02 0.04 -0.18 0.00 10 1 0.00 0.00 0.10 0.05 0.03 -0.44 0.21 0.02 0.10 11 6 0.00 0.01 0.03 0.01 -0.02 -0.06 0.17 -0.03 0.00 12 1 0.01 0.01 0.30 -0.01 -0.08 0.12 0.06 -0.31 -0.03 13 1 -0.01 0.01 -0.13 0.06 -0.03 -0.47 0.47 -0.05 0.06 14 6 0.00 -0.01 -0.03 -0.01 -0.02 -0.06 -0.17 -0.03 0.00 15 1 -0.01 -0.01 0.13 -0.06 -0.03 -0.47 -0.47 -0.05 0.06 16 1 0.01 -0.01 -0.30 0.01 -0.08 0.12 -0.06 -0.31 -0.03 7 8 9 A A A Frequencies -- 474.6837 553.6739 576.4098 Red. masses -- 4.6462 6.7136 1.0733 Frc consts -- 0.6168 1.2126 0.2101 IR Inten -- 0.5581 0.8538 12.3196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.01 0.04 -0.16 -0.02 -0.01 0.00 0.00 -0.05 2 6 0.19 0.01 0.04 -0.16 0.02 0.01 0.00 0.00 -0.05 3 6 0.17 -0.11 -0.02 0.05 0.35 -0.01 0.00 0.00 0.02 4 6 0.17 -0.11 0.00 0.28 0.02 0.01 0.00 0.00 -0.01 5 6 -0.17 -0.11 0.00 0.28 -0.02 -0.01 0.00 0.00 -0.01 6 6 -0.17 -0.11 -0.02 0.05 -0.35 0.01 0.00 0.00 0.02 7 1 0.08 -0.10 -0.08 0.04 0.33 -0.05 0.01 -0.01 0.25 8 1 0.24 0.04 -0.01 0.15 -0.20 0.02 0.00 0.00 0.11 9 1 -0.24 0.04 -0.01 0.15 0.20 -0.02 0.00 0.00 0.11 10 1 -0.08 -0.10 -0.08 0.04 -0.33 0.05 -0.01 -0.01 0.25 11 6 0.11 0.17 -0.01 -0.16 -0.02 0.00 0.00 0.00 0.01 12 1 0.20 0.39 0.02 -0.17 -0.03 -0.06 0.02 0.00 0.48 13 1 -0.13 0.18 -0.10 -0.16 -0.02 0.07 -0.02 0.00 -0.43 14 6 -0.11 0.17 -0.01 -0.16 0.02 0.00 0.00 0.00 0.01 15 1 0.13 0.18 -0.10 -0.16 0.02 -0.07 0.02 0.00 -0.44 16 1 -0.20 0.39 0.02 -0.17 0.03 0.06 -0.02 0.00 0.49 10 11 12 A A A Frequencies -- 595.1338 707.6790 805.1570 Red. masses -- 1.1224 2.6685 1.2777 Frc consts -- 0.2342 0.7874 0.4880 IR Inten -- 0.0223 0.0244 72.0432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 -0.01 0.00 0.26 -0.01 0.00 -0.06 2 6 -0.01 0.00 -0.03 -0.01 0.00 -0.26 0.01 0.00 -0.06 3 6 0.00 0.01 0.05 0.00 0.00 0.02 0.00 -0.02 0.07 4 6 0.01 0.00 -0.04 0.00 0.00 -0.07 -0.02 0.01 0.05 5 6 0.01 0.00 0.04 0.00 0.00 0.07 0.02 0.01 0.05 6 6 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 -0.02 0.07 7 1 0.00 0.00 0.20 0.01 -0.01 0.48 0.00 0.00 -0.32 8 1 0.00 0.00 -0.12 0.00 0.00 -0.06 -0.02 0.02 -0.59 9 1 0.00 0.00 0.12 0.00 0.00 0.06 0.02 0.02 -0.59 10 1 0.00 0.00 -0.20 0.01 0.01 -0.48 0.00 0.00 -0.32 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 12 1 0.01 0.00 0.48 0.00 0.01 -0.08 0.02 0.01 0.16 13 1 -0.02 0.00 -0.46 0.01 0.00 0.43 0.00 0.00 -0.06 14 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 15 1 -0.02 0.00 0.45 0.01 0.00 -0.43 0.00 0.00 -0.06 16 1 0.01 0.00 -0.48 0.00 -0.01 0.08 -0.02 0.01 0.16 13 14 15 A A A Frequencies -- 817.8209 836.7145 895.7564 Red. masses -- 5.6781 3.4471 1.5247 Frc consts -- 2.2375 1.4219 0.7208 IR Inten -- 2.8666 0.7448 0.0181 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 -0.02 -0.05 0.16 0.00 0.00 0.00 -0.08 2 6 -0.13 0.01 -0.02 -0.05 -0.16 0.00 0.00 0.00 0.08 3 6 0.07 0.22 0.02 0.12 -0.16 0.00 0.00 0.00 -0.10 4 6 0.30 -0.16 0.01 0.06 -0.02 0.00 0.00 0.00 -0.08 5 6 -0.30 -0.16 0.01 0.06 0.02 0.00 0.00 0.00 0.08 6 6 -0.07 0.22 0.03 0.12 0.16 0.00 0.00 0.00 0.10 7 1 -0.09 0.20 -0.08 0.26 -0.15 -0.03 0.01 -0.02 0.56 8 1 0.32 -0.04 -0.15 0.14 0.11 0.00 0.00 -0.01 0.39 9 1 -0.32 -0.04 -0.15 0.14 -0.11 0.00 0.00 0.01 -0.39 10 1 0.09 0.20 -0.08 0.26 0.15 0.03 0.01 0.02 -0.56 11 6 -0.15 -0.05 0.00 -0.12 -0.15 0.01 0.00 0.00 0.00 12 1 -0.21 -0.22 0.06 -0.03 0.11 0.00 0.00 0.00 -0.10 13 1 -0.01 -0.06 -0.01 -0.49 -0.13 0.01 -0.01 0.00 -0.06 14 6 0.15 -0.05 0.00 -0.12 0.15 -0.01 0.00 0.00 0.00 15 1 0.01 -0.06 -0.01 -0.49 0.13 -0.01 -0.01 0.00 0.06 16 1 0.21 -0.22 0.06 -0.03 -0.11 0.00 0.00 0.00 0.10 16 17 18 A A A Frequencies -- 951.7303 954.0767 958.9262 Red. masses -- 1.5678 1.5641 1.4501 Frc consts -- 0.8367 0.8389 0.7856 IR Inten -- 5.9742 2.6903 0.0472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 -0.02 2 6 -0.03 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 -0.02 3 6 0.05 -0.08 0.00 -0.05 0.10 0.00 0.00 0.00 0.11 4 6 0.04 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.08 5 6 0.04 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 -0.08 6 6 0.05 0.08 0.00 0.05 0.10 0.00 0.00 0.00 0.11 7 1 0.05 -0.07 0.00 -0.11 0.08 0.03 -0.01 0.02 -0.54 8 1 0.08 0.05 0.01 -0.08 -0.16 -0.03 0.00 -0.02 0.42 9 1 0.08 -0.05 -0.01 0.08 -0.16 -0.03 0.00 -0.02 0.42 10 1 0.06 0.07 0.00 0.11 0.08 0.03 0.01 0.02 -0.54 11 6 -0.09 0.08 0.00 0.07 -0.08 0.00 0.00 0.00 -0.01 12 1 -0.27 -0.44 0.01 0.25 0.42 -0.01 0.02 0.02 0.10 13 1 0.42 0.04 -0.01 -0.43 -0.04 0.01 -0.02 0.00 0.02 14 6 -0.09 -0.08 0.00 -0.07 -0.08 0.00 0.00 0.00 -0.01 15 1 0.43 -0.04 0.01 0.42 -0.04 0.01 0.02 0.00 0.02 16 1 -0.27 0.45 -0.01 -0.25 0.41 -0.01 -0.02 0.02 0.10 19 20 21 A A A Frequencies -- 983.6953 1029.1639 1036.7734 Red. masses -- 1.6672 1.3927 1.3613 Frc consts -- 0.9505 0.8691 0.8621 IR Inten -- 0.0000 0.1350 187.6963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.04 2 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.04 3 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 4 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 -0.01 0.01 -0.37 0.00 0.00 -0.06 0.00 0.00 0.07 8 1 0.00 -0.02 0.57 0.00 0.00 0.02 0.00 0.00 -0.01 9 1 0.00 0.02 -0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 10 1 -0.01 -0.01 0.37 0.00 0.00 0.06 0.00 0.00 0.07 11 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.01 0.00 0.07 -0.02 -0.01 -0.49 0.02 0.00 0.49 13 1 0.00 0.00 0.05 -0.01 0.00 -0.48 0.02 0.00 0.50 14 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.00 0.00 -0.05 -0.01 0.00 0.49 -0.02 0.00 0.49 16 1 0.01 0.00 -0.07 -0.02 0.00 0.50 -0.02 0.00 0.48 22 23 24 A A A Frequencies -- 1099.0982 1163.5610 1194.4406 Red. masses -- 1.8781 1.4186 1.0638 Frc consts -- 1.3367 1.1316 0.8942 IR Inten -- 3.3473 16.1433 3.3859 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 2 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 3 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 4 6 -0.09 0.16 0.01 0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.09 -0.16 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 7 1 0.58 0.06 -0.01 -0.31 -0.05 0.00 -0.30 0.01 0.00 8 1 0.03 0.34 0.01 0.26 0.50 0.01 0.29 0.56 0.01 9 1 0.03 -0.34 -0.01 -0.26 0.50 0.01 0.29 -0.56 -0.01 10 1 0.58 -0.06 0.01 0.31 -0.05 0.00 -0.30 -0.01 0.00 11 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 12 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 13 1 0.07 0.01 0.00 -0.23 -0.03 0.01 -0.04 0.00 0.00 14 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 15 1 0.07 -0.01 0.00 0.23 -0.03 0.01 -0.04 0.00 0.00 16 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 25 26 27 A A A Frequencies -- 1267.9172 1314.9331 1330.2615 Red. masses -- 1.3564 1.2500 1.1728 Frc consts -- 1.2847 1.2734 1.2227 IR Inten -- 0.0132 7.3956 33.1132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 2 6 0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 3 6 -0.01 0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 4 6 0.00 0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 5 6 0.00 0.02 0.00 -0.01 0.05 0.00 0.02 0.05 0.00 6 6 0.01 0.03 0.00 -0.07 -0.04 0.00 -0.02 0.02 0.00 7 1 -0.67 0.04 0.01 -0.16 -0.02 0.00 0.21 -0.02 0.00 8 1 0.00 0.04 0.00 -0.17 -0.33 -0.01 0.06 0.04 0.00 9 1 0.00 0.04 0.00 0.17 -0.33 -0.01 0.06 -0.04 0.00 10 1 0.67 0.04 0.01 0.16 -0.02 0.00 0.21 0.02 0.00 11 6 -0.01 0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 12 1 -0.04 -0.08 0.00 -0.14 -0.34 0.01 0.18 0.46 -0.01 13 1 0.14 0.02 -0.01 -0.43 0.01 0.01 0.44 -0.02 -0.02 14 6 0.01 0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 15 1 -0.14 0.02 -0.01 0.43 0.01 0.01 0.44 0.02 0.02 16 1 0.04 -0.09 0.00 0.14 -0.34 0.01 0.18 -0.46 0.01 28 29 30 A A A Frequencies -- 1354.6081 1378.0564 1414.8209 Red. masses -- 1.5164 1.7712 6.0082 Frc consts -- 1.6394 1.9817 7.0860 IR Inten -- 2.0838 4.1295 23.2581 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.00 0.04 0.10 0.00 0.19 0.31 0.01 2 6 -0.07 0.04 0.00 0.04 -0.10 0.00 0.19 -0.31 -0.01 3 6 0.08 -0.05 0.00 0.06 0.01 0.00 -0.19 0.13 0.01 4 6 0.03 0.05 0.00 -0.02 0.12 0.00 0.00 -0.21 -0.01 5 6 -0.03 0.05 0.00 -0.02 -0.12 0.00 0.00 0.21 0.01 6 6 -0.08 -0.05 0.00 0.06 -0.01 0.00 -0.19 -0.13 -0.01 7 1 -0.20 -0.03 0.00 -0.53 0.03 0.01 0.08 0.06 0.00 8 1 -0.15 -0.32 -0.01 -0.12 -0.12 0.00 0.24 0.36 0.01 9 1 0.15 -0.32 -0.01 -0.12 0.12 0.00 0.24 -0.36 -0.01 10 1 0.20 -0.03 0.00 -0.53 -0.03 -0.01 0.08 -0.06 0.00 11 6 -0.04 -0.05 0.00 -0.06 -0.02 0.00 -0.04 0.02 0.00 12 1 0.15 0.41 -0.01 0.04 0.19 0.00 -0.06 -0.12 0.00 13 1 0.34 -0.04 -0.01 0.34 -0.04 -0.01 0.23 -0.02 -0.01 14 6 0.04 -0.05 0.00 -0.06 0.02 0.00 -0.05 -0.02 0.00 15 1 -0.34 -0.04 -0.01 0.34 0.04 0.01 0.23 0.02 0.01 16 1 -0.15 0.41 -0.01 0.04 -0.19 0.00 -0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1716.0994 1748.9188 1748.9304 Red. masses -- 10.1071 9.5072 9.6919 Frc consts -- 17.5372 17.1333 17.4663 IR Inten -- 0.3087 0.9704 1.2841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.08 0.00 0.43 -0.29 0.01 0.21 -0.21 0.01 2 6 -0.14 -0.08 0.00 -0.15 -0.05 0.00 0.46 0.35 -0.02 3 6 0.40 0.18 0.00 -0.18 -0.07 0.00 0.16 0.11 0.00 4 6 -0.31 -0.30 -0.01 0.19 0.09 0.00 -0.20 -0.15 0.00 5 6 -0.31 0.30 0.01 -0.27 0.17 0.00 0.00 0.04 0.00 6 6 0.40 -0.18 0.00 0.23 -0.13 0.00 -0.02 -0.02 0.00 7 1 -0.04 0.17 0.01 0.01 -0.07 0.00 0.12 0.11 0.00 8 1 -0.22 -0.05 0.00 0.01 -0.17 -0.01 -0.09 0.08 0.00 9 1 -0.22 0.05 0.00 -0.07 -0.18 -0.01 -0.06 0.07 0.00 10 1 -0.04 -0.16 -0.01 0.08 -0.13 0.00 0.09 -0.02 0.00 11 6 0.07 0.06 0.00 0.14 0.08 0.00 -0.40 -0.26 0.01 12 1 0.03 -0.01 0.00 0.08 -0.05 0.00 -0.23 0.12 0.01 13 1 0.01 0.06 0.00 -0.04 0.08 0.00 -0.01 -0.24 0.00 14 6 0.07 -0.06 0.00 -0.38 0.24 -0.01 -0.18 0.12 -0.01 15 1 0.01 -0.06 0.00 0.02 0.23 0.00 -0.03 0.11 0.00 16 1 0.03 0.01 0.00 -0.22 -0.12 -0.01 -0.10 -0.05 0.00 34 35 36 A A A Frequencies -- 1766.3107 2727.0084 2727.2243 Red. masses -- 9.7975 1.0947 1.0951 Frc consts -- 18.0094 4.7965 4.7988 IR Inten -- 0.0352 39.6793 40.6387 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.12 0.01 0.00 0.00 0.00 0.00 0.01 0.00 2 6 -0.30 -0.12 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.34 0.14 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.35 0.14 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.10 0.15 0.01 0.00 -0.11 0.00 0.00 0.00 0.00 8 1 -0.03 0.20 0.01 -0.03 0.02 0.00 0.01 0.00 0.00 9 1 0.04 0.20 0.01 0.01 0.01 0.00 -0.03 -0.02 0.00 10 1 0.10 0.15 0.01 0.00 -0.03 0.00 0.00 0.11 0.00 11 6 0.19 0.12 -0.01 0.05 -0.07 0.00 0.01 -0.01 0.00 12 1 0.10 -0.05 0.00 -0.69 0.25 0.02 -0.08 0.02 0.00 13 1 -0.02 0.12 0.00 0.05 0.65 0.00 0.01 0.07 0.00 14 6 -0.19 0.12 -0.01 -0.01 -0.01 0.00 0.05 0.07 0.00 15 1 0.02 0.12 0.00 -0.01 0.07 0.00 0.05 -0.66 0.00 16 1 -0.10 -0.04 0.00 0.07 0.03 0.00 -0.69 -0.25 -0.02 37 38 39 A A A Frequencies -- 2745.0036 2748.5847 2755.7039 Red. masses -- 1.0701 1.0693 1.0733 Frc consts -- 4.7506 4.7595 4.8022 IR Inten -- 99.2694 38.0043 96.2843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 4 6 -0.03 0.01 0.00 -0.02 0.00 0.00 -0.04 0.02 0.00 5 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 6 6 0.01 -0.04 0.00 0.00 0.05 0.00 0.00 0.03 0.00 7 1 0.01 0.56 0.02 0.01 0.60 0.02 -0.01 -0.42 -0.01 8 1 0.39 -0.20 -0.01 0.29 -0.15 -0.01 0.50 -0.25 -0.01 9 1 -0.38 -0.19 -0.01 0.33 0.17 0.01 -0.49 -0.25 -0.01 10 1 -0.01 0.53 0.02 0.01 -0.61 -0.02 0.01 -0.45 -0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 13 1 0.01 0.06 0.00 0.00 0.02 0.00 0.00 0.01 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 16 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.5588 2781.9718 2788.8190 Red. masses -- 1.0802 1.0544 1.0545 Frc consts -- 4.8641 4.8078 4.8323 IR Inten -- 191.6298 237.8560 115.9572 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.01 -0.34 -0.01 0.00 0.02 0.00 0.00 -0.06 0.00 8 1 0.54 -0.28 -0.01 -0.03 0.02 0.00 0.06 -0.03 0.00 9 1 0.54 0.27 0.01 0.03 0.02 0.00 0.06 0.03 0.00 10 1 -0.01 0.35 0.01 0.00 0.02 0.00 0.00 0.07 0.00 11 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 12 1 0.07 -0.03 0.00 0.43 -0.19 -0.01 -0.42 0.18 0.01 13 1 0.00 0.06 0.00 0.01 0.52 0.00 -0.01 -0.52 0.00 14 6 -0.01 0.00 0.00 0.04 -0.03 0.00 0.04 -0.03 0.00 15 1 0.00 -0.06 0.00 -0.01 0.52 0.00 -0.01 0.52 0.00 16 1 0.07 0.03 0.00 -0.43 -0.19 -0.02 -0.43 -0.19 -0.02 ------------------- - 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.96679 766.063601326.21665 X 1.00000 0.00001 0.00001 Y -0.00001 1.00000 0.00025 Z -0.00001 -0.00025 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15440 0.11306 0.06531 Rotational constants (GHZ): 3.21720 2.35586 1.36082 Zero-point vibrational energy 325805.7 (Joules/Mol) 77.86943 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 13.62 279.30 484.69 555.67 589.24 (Kelvin) 604.32 682.96 796.61 829.32 856.26 1018.19 1158.44 1176.66 1203.84 1288.79 1369.33 1372.70 1379.68 1415.32 1480.74 1491.68 1581.36 1674.10 1718.53 1824.25 1891.89 1913.95 1948.98 1982.71 2035.61 2469.08 2516.30 2516.32 2541.32 3923.55 3923.86 3949.44 3954.60 3964.84 3977.58 4002.63 4012.48 Zero-point correction= 0.124093 (Hartree/Particle) Thermal correction to Energy= 0.131220 Thermal correction to Enthalpy= 0.132164 Thermal correction to Gibbs Free Energy= 0.091218 Sum of electronic and zero-point Energies= 0.211384 Sum of electronic and thermal Energies= 0.218511 Sum of electronic and thermal Enthalpies= 0.219455 Sum of electronic and thermal Free Energies= 0.178509 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.342 27.507 86.178 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.564 21.546 18.506 Vibration 1 0.593 1.987 8.120 Vibration 2 0.635 1.848 2.188 Vibration 3 0.718 1.602 1.227 Vibration 4 0.755 1.500 1.015 Vibration 5 0.774 1.450 0.928 Vibration 6 0.783 1.427 0.892 Vibration 7 0.831 1.306 0.725 Vibration 8 0.909 1.132 0.537 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.110341D-41 -41.957261 -96.610164 Total V=0 0.132238D+16 15.121357 34.818211 Vib (Bot) 0.978559D-55 -55.009413 -126.663855 Vib (Bot) 1 0.218938D+02 1.340322 3.086205 Vib (Bot) 2 0.102945D+01 0.012605 0.029024 Vib (Bot) 3 0.552285D+00 -0.257837 -0.593692 Vib (Bot) 4 0.466113D+00 -0.331509 -0.763328 Vib (Bot) 5 0.432151D+00 -0.364365 -0.838981 Vib (Bot) 6 0.418040D+00 -0.378782 -0.872178 Vib (Bot) 7 0.353935D+00 -0.451076 -1.038641 Vib (Bot) 8 0.282438D+00 -0.549077 -1.264296 Vib (Bot) 9 0.265314D+00 -0.576240 -1.326841 Vib (Bot) 10 0.252156D+00 -0.598331 -1.377707 Vib (V=0) 0.117275D+03 2.069205 4.764521 Vib (V=0) 1 0.223995D+02 1.350239 3.109041 Vib (V=0) 2 0.164445D+01 0.216021 0.497406 Vib (V=0) 3 0.124500D+01 0.095168 0.219132 Vib (V=0) 4 0.118357D+01 0.073192 0.168531 Vib (V=0) 5 0.116087D+01 0.064785 0.149173 Vib (V=0) 6 0.115173D+01 0.061352 0.141269 Vib (V=0) 7 0.111259D+01 0.046336 0.106693 Vib (V=0) 8 0.107426D+01 0.031108 0.071629 Vib (V=0) 9 0.106603D+01 0.027770 0.063943 Vib (V=0) 10 0.105998D+01 0.025300 0.058254 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270243D+06 5.431755 12.507077 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091097 -0.000008636 0.000044893 2 6 -0.000119941 -0.000015593 -0.000025761 3 6 0.000130460 0.000026875 0.000000196 4 6 -0.000016505 -0.000008631 0.000076129 5 6 0.000033288 0.000102514 -0.000112064 6 6 -0.000075476 -0.000097334 -0.000058292 7 1 -0.000044228 -0.000017063 -0.000001271 8 1 0.000019731 0.000038648 -0.000016712 9 1 -0.000006959 0.000023548 0.000047432 10 1 -0.000013667 -0.000013036 0.000030244 11 6 0.000058370 -0.000040978 0.000023431 12 1 -0.000011336 0.000005581 -0.000004673 13 1 -0.000011892 0.000015072 -0.000000228 14 6 -0.000073042 0.000047467 -0.000011072 15 1 0.000017008 -0.000015832 0.000025071 16 1 0.000023092 -0.000042601 -0.000017324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130460 RMS 0.000049699 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142902 RMS 0.000027025 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 --- 0.00006 0.00750 0.00976 0.01696 0.01842 Eigenvalues --- 0.02030 0.02120 0.02311 0.02338 0.02895 Eigenvalues --- 0.03046 0.04437 0.04448 0.08568 0.08592 Eigenvalues --- 0.10411 0.10597 0.10772 0.10935 0.11208 Eigenvalues --- 0.11222 0.14611 0.14732 0.15343 0.16544 Eigenvalues --- 0.18493 0.26234 0.26380 0.26902 0.26947 Eigenvalues --- 0.27527 0.27964 0.28034 0.28090 0.37868 Eigenvalues --- 0.38727 0.39901 0.42591 0.66358 0.71813 Eigenvalues --- 0.75036 0.76620 Angle between quadratic step and forces= 87.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02063475 RMS(Int)= 0.00009779 Iteration 2 RMS(Cart)= 0.00016786 RMS(Int)= 0.00002163 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81110 -0.00004 0.00000 -0.00021 -0.00023 2.81086 R2 2.78430 0.00003 0.00000 0.00005 0.00004 2.78435 R3 2.53890 0.00003 0.00000 0.00011 0.00011 2.53902 R4 2.78419 0.00006 0.00000 0.00016 0.00015 2.78435 R5 2.53885 0.00004 0.00000 0.00016 0.00016 2.53902 R6 2.54495 0.00005 0.00000 0.00004 0.00005 2.54500 R7 2.06003 -0.00004 0.00000 -0.00017 -0.00017 2.05986 R8 2.75559 0.00005 0.00000 -0.00002 0.00000 2.75560 R9 2.05715 0.00004 0.00000 0.00017 0.00017 2.05732 R10 2.54480 0.00014 0.00000 0.00019 0.00020 2.54500 R11 2.05728 0.00002 0.00000 0.00004 0.00004 2.05732 R12 2.05982 0.00001 0.00000 0.00004 0.00004 2.05986 R13 2.04081 0.00000 0.00000 0.00001 0.00001 2.04082 R14 2.04002 -0.00001 0.00000 -0.00006 -0.00006 2.03996 R15 2.04008 -0.00002 0.00000 -0.00012 -0.00012 2.03996 R16 2.04059 0.00005 0.00000 0.00023 0.00023 2.04082 A1 2.04434 0.00001 0.00000 0.00041 0.00032 2.04466 A2 2.14223 0.00000 0.00000 0.00008 0.00012 2.14235 A3 2.09661 -0.00001 0.00000 -0.00048 -0.00044 2.09617 A4 2.04427 0.00003 0.00000 0.00047 0.00039 2.04466 A5 2.14215 0.00001 0.00000 0.00015 0.00020 2.14235 A6 2.09675 -0.00004 0.00000 -0.00062 -0.00057 2.09617 A7 2.13206 -0.00001 0.00000 0.00012 0.00007 2.13213 A8 2.03066 -0.00001 0.00000 -0.00016 -0.00014 2.03053 A9 2.12046 0.00002 0.00000 0.00005 0.00007 2.12053 A10 2.10611 0.00000 0.00000 0.00012 0.00010 2.10621 A11 2.12950 0.00000 0.00000 -0.00008 -0.00007 2.12943 A12 2.04758 0.00000 0.00000 -0.00004 -0.00003 2.04755 A13 2.10624 -0.00002 0.00000 -0.00001 -0.00003 2.10621 A14 2.04757 0.00000 0.00000 -0.00003 -0.00002 2.04755 A15 2.12938 0.00002 0.00000 0.00004 0.00005 2.12943 A16 2.13197 -0.00001 0.00000 0.00021 0.00016 2.13213 A17 2.03066 -0.00001 0.00000 -0.00016 -0.00013 2.03053 A18 2.12055 0.00002 0.00000 -0.00005 -0.00003 2.12053 A19 2.15878 -0.00001 0.00000 -0.00011 -0.00011 2.15867 A20 2.15353 -0.00001 0.00000 -0.00011 -0.00011 2.15342 A21 1.97088 0.00002 0.00000 0.00022 0.00022 1.97110 A22 2.15310 0.00003 0.00000 0.00032 0.00032 2.15342 A23 2.15883 -0.00001 0.00000 -0.00016 -0.00016 2.15867 A24 1.97125 -0.00001 0.00000 -0.00016 -0.00016 1.97110 D1 0.05803 0.00001 0.00000 -0.02792 -0.02792 0.03011 D2 -3.07817 0.00000 0.00000 -0.03076 -0.03076 -3.10893 D3 -3.07863 0.00001 0.00000 -0.03031 -0.03031 -3.10893 D4 0.06836 0.00000 0.00000 -0.03314 -0.03314 0.03522 D5 -0.04124 -0.00001 0.00000 0.01991 0.01991 -0.02133 D6 3.10332 0.00002 0.00000 0.01885 0.01885 3.12217 D7 3.09555 0.00000 0.00000 0.02223 0.02223 3.11778 D8 -0.04307 0.00002 0.00000 0.02117 0.02117 -0.02191 D9 -3.14023 -0.00002 0.00000 -0.00117 -0.00117 -3.14140 D10 0.00298 -0.00002 0.00000 -0.00196 -0.00196 0.00102 D11 0.00644 -0.00002 0.00000 -0.00362 -0.00362 0.00282 D12 -3.13354 -0.00002 0.00000 -0.00441 -0.00441 -3.13795 D13 -0.04117 0.00000 0.00000 0.01984 0.01984 -0.02133 D14 3.10428 -0.00001 0.00000 0.01789 0.01789 3.12217 D15 3.09518 0.00001 0.00000 0.02260 0.02260 3.11778 D16 -0.04256 0.00000 0.00000 0.02065 0.02065 -0.02191 D17 0.00152 0.00001 0.00000 -0.00050 -0.00051 0.00102 D18 -3.14155 0.00001 0.00000 0.00015 0.00015 -3.14140 D19 -3.13452 0.00000 0.00000 -0.00343 -0.00343 -3.13794 D20 0.00559 -0.00001 0.00000 -0.00277 -0.00277 0.00282 D21 0.00324 -0.00001 0.00000 -0.00168 -0.00168 0.00156 D22 -3.13843 0.00000 0.00000 -0.00138 -0.00138 -3.13981 D23 3.14079 -0.00001 0.00000 0.00036 0.00036 3.14115 D24 -0.00088 0.00001 0.00000 0.00066 0.00067 -0.00022 D25 0.01707 0.00002 0.00000 -0.00803 -0.00803 0.00905 D26 -3.12356 -0.00002 0.00000 -0.00920 -0.00920 -3.13276 D27 -3.12444 0.00001 0.00000 -0.00832 -0.00832 -3.13276 D28 0.01811 -0.00003 0.00000 -0.00949 -0.00949 0.00862 D29 0.00332 -0.00001 0.00000 -0.00176 -0.00176 0.00156 D30 -3.14139 -0.00003 0.00000 -0.00064 -0.00064 3.14115 D31 -3.13928 0.00003 0.00000 -0.00053 -0.00053 -3.13981 D32 -0.00081 0.00001 0.00000 0.00059 0.00059 -0.00022 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.072826 0.001800 NO RMS Displacement 0.020635 0.001200 NO Predicted change in Energy=-4.133135D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-150|Freq|RPM6|ZDO|C8H8|MK2815|06-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.0096613009,-1.7903784122,0.0337501425|C,0.471 5027035,-1.7053900772,0.1423363484|C,1.0688095302,-0.3585699833,0.1441 753782|C,0.3250881464,0.7555915843,0.0056019257|C,-1.1222230398,0.6692 545892,-0.1498844427|C,-1.7444954651,-0.5249445939,-0.1382157593|H,2.1 515979787,-0.3096649161,0.2605442783|H,0.7692670979,1.7494455066,0.004 4017209|H,-1.6678395126,1.6029769389,-0.2750099087|H,-2.8254297317,-0. 6050305881,-0.2534686194|C,1.2570841115,-2.7917520105,0.2299741938|H,0 .8815837167,-3.8043138165,0.227388131|H,2.3325708733,-2.742334336,0.30 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FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 06 18:23:42 2017.