Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3048. 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 26-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 3\Final Files\Xylylene_OptFreq_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.54999 -1.21042 -0.28698 C -1.44526 -1.36824 0.46731 C -0.6645 -0.21934 0.95733 C -1.06488 1.12673 0.46787 C -2.32212 1.21614 -0.29419 C -3.01666 0.12083 -0.6573 H 0.64634 -1.3803 2.18236 H -3.12919 -2.06065 -0.64514 H -1.08472 -2.35728 0.75033 C 0.35853 -0.40882 1.80975 C -0.31822 2.22464 0.67259 H -2.65479 2.21873 -0.56398 H -3.93775 0.18566 -1.23393 H 0.63618 2.21831 1.18314 H -0.59587 3.20702 0.31836 H 0.94083 0.39661 2.23364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.347 estimate D2E/DX2 ! ! R2 R(1,6) 1.4585 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.473 estimate D2E/DX2 ! ! R5 R(2,9) 1.0901 estimate D2E/DX2 ! ! R6 R(3,4) 1.4872 estimate D2E/DX2 ! ! R7 R(3,10) 1.345 estimate D2E/DX2 ! ! R8 R(4,5) 1.4729 estimate D2E/DX2 ! ! R9 R(4,11) 1.3434 estimate D2E/DX2 ! ! R10 R(5,6) 1.3468 estimate D2E/DX2 ! ! R11 R(5,12) 1.0902 estimate D2E/DX2 ! ! R12 R(6,13) 1.0886 estimate D2E/DX2 ! ! R13 R(7,10) 1.0796 estimate D2E/DX2 ! ! R14 R(10,16) 1.0805 estimate D2E/DX2 ! ! R15 R(11,14) 1.0824 estimate D2E/DX2 ! ! R16 R(11,15) 1.0806 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7684 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.9219 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.3097 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.9813 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.5311 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.4871 estimate D2E/DX2 ! ! A7 A(2,3,4) 116.986 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.2725 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.7415 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.067 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.6773 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.2411 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.0258 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.3798 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.5877 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.5874 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.3602 estimate D2E/DX2 ! ! A18 A(5,6,13) 122.0523 estimate D2E/DX2 ! ! A19 A(3,10,7) 123.2492 estimate D2E/DX2 ! ! A20 A(3,10,16) 123.6088 estimate D2E/DX2 ! ! A21 A(7,10,16) 113.0615 estimate D2E/DX2 ! ! A22 A(4,11,14) 123.8597 estimate D2E/DX2 ! ! A23 A(4,11,15) 123.3818 estimate D2E/DX2 ! ! A24 A(14,11,15) 112.7371 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.321 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9255 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.7219 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0317 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 2.5482 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -177.5694 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -177.4109 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 2.4715 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -6.1667 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 173.7666 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 174.0681 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -5.9987 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 9.0216 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -169.5893 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -170.9099 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 10.4792 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -0.925 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -177.4362 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 179.0042 estimate D2E/DX2 ! ! D20 D(4,3,10,16) 2.4931 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -6.685 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 174.2513 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 171.9616 estimate D2E/DX2 ! ! D24 D(11,4,5,12) -7.1021 estimate D2E/DX2 ! ! D25 D(3,4,11,14) 1.5202 estimate D2E/DX2 ! ! D26 D(3,4,11,15) 179.7168 estimate D2E/DX2 ! ! D27 D(5,4,11,14) -177.0479 estimate D2E/DX2 ! ! D28 D(5,4,11,15) 1.1486 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.8522 estimate D2E/DX2 ! ! D30 D(4,5,6,13) -179.0245 estimate D2E/DX2 ! ! D31 D(12,5,6,1) 179.8675 estimate D2E/DX2 ! ! D32 D(12,5,6,13) -0.0092 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 -2.549986 -1.210420 -0.286975 2 6 0 -1.445257 -1.368237 0.467308 3 6 0 -0.664497 -0.219339 0.957330 4 6 0 -1.064877 1.126725 0.467868 5 6 0 -2.322122 1.216143 -0.294194 6 6 0 -3.016661 0.120825 -0.657299 7 1 0 0.646338 -1.380304 2.182355 8 1 0 -3.129191 -2.060649 -0.645143 9 1 0 -1.084723 -2.357278 0.750334 10 6 0 0.358531 -0.408819 1.809748 11 6 0 -0.318218 2.224638 0.672587 12 1 0 -2.654788 2.218725 -0.563983 13 1 0 -3.937751 0.185655 -1.233927 14 1 0 0.636175 2.218313 1.183143 15 1 0 -0.595874 3.207022 0.318363 16 1 0 0.940831 0.396612 2.233644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466902 1.472981 0.000000 4 C 2.870119 2.523792 1.487201 0.000000 5 C 2.437249 2.833337 2.524805 1.472888 0.000000 6 C 1.458471 2.439540 2.873224 2.467245 1.346830 7 H 4.042640 2.704866 2.137011 3.486103 4.656886 8 H 1.089336 2.133686 3.468870 3.957214 3.392918 9 H 2.130326 1.090087 2.188657 3.495491 3.923204 10 C 3.674001 2.444643 1.345030 2.486891 3.775311 11 C 4.207276 3.771088 2.484756 1.343437 2.442818 12 H 3.441911 3.923369 3.495684 2.187464 1.090240 13 H 2.184407 3.394305 3.959775 3.469168 2.134306 14 H 4.906025 4.208102 2.772163 2.144006 3.455198 15 H 4.868139 4.655817 3.486106 2.137744 2.705320 16 H 4.595854 3.453701 2.141367 2.770179 4.208142 6 7 8 9 10 6 C 0.000000 7 H 4.871815 0.000000 8 H 2.184408 4.765735 0.000000 9 H 3.443081 2.449844 2.493029 0.000000 10 C 4.214115 1.079561 4.573755 2.646098 0.000000 11 C 3.670997 4.025590 5.291660 4.646238 2.947239 12 H 2.130926 5.602929 4.306354 5.013216 4.649589 13 H 1.088627 5.927654 2.458926 4.306224 5.298622 14 H 4.596726 3.734779 5.985827 4.907631 2.715058 15 H 4.041873 5.105009 5.924052 5.602411 4.026093 16 H 4.908702 1.801884 5.557934 3.726525 1.080500 11 12 13 14 15 11 C 0.000000 12 H 2.643615 0.000000 13 H 4.570915 2.495635 0.000000 14 H 1.082392 3.725975 5.558302 0.000000 15 H 1.080577 2.448345 4.765124 1.800926 0.000000 16 H 2.713629 4.906658 5.989083 2.124844 3.732046 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 1.842831 -0.731515 0.063201 2 6 0 0.683003 -1.415983 0.087246 3 6 0 -0.622886 -0.741912 -0.012531 4 6 0 -0.617420 0.745225 0.000044 5 6 0 0.692717 1.411455 -0.095237 6 6 0 1.849052 0.721968 -0.057172 7 1 0 -1.765411 -2.543605 -0.136450 8 1 0 2.808206 -1.231402 0.132592 9 1 0 0.663815 -2.502116 0.177999 10 6 0 -1.753115 -1.464416 -0.110900 11 6 0 -1.739758 1.473693 0.120517 12 1 0 0.678372 2.498081 -0.182761 13 1 0 2.817926 1.215319 -0.111913 14 1 0 -2.726565 1.045588 0.240977 15 1 0 -1.748561 2.554131 0.135435 16 1 0 -2.734325 -1.027092 -0.226894 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2100159 2.3561487 1.3650684 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 186.6668303723 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=898175. 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) = 0.874087478474E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 1.0035 ********************************************************************** 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 -- -1.08640 -1.00848 -0.98642 -0.89956 -0.83225 Alpha occ. eigenvalues -- -0.76365 -0.71694 -0.62519 -0.60154 -0.58953 Alpha occ. eigenvalues -- -0.52491 -0.52005 -0.50470 -0.48825 -0.48349 Alpha occ. eigenvalues -- -0.44525 -0.42367 -0.39571 -0.39411 -0.31584 Alpha virt. eigenvalues -- -0.02475 0.04200 0.04223 0.09756 0.14385 Alpha virt. eigenvalues -- 0.14695 0.15775 0.17098 0.19260 0.20039 Alpha virt. eigenvalues -- 0.20154 0.21478 0.21783 0.22086 0.22207 Alpha virt. eigenvalues -- 0.22540 0.22708 0.23024 0.23128 0.24218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138153 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169784 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.938124 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.938212 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169203 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138345 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.843726 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853920 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848996 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366035 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366344 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849073 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 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 0.853752 0.000000 0.000000 0.000000 14 H 0.000000 0.841134 0.000000 0.000000 15 H 0.000000 0.000000 0.843690 0.000000 16 H 0.000000 0.000000 0.000000 0.841509 Mulliken charges: 1 1 C -0.138153 2 C -0.169784 3 C 0.061876 4 C 0.061788 5 C -0.169203 6 C -0.138345 7 H 0.156274 8 H 0.146080 9 H 0.151004 10 C -0.366035 11 C -0.366344 12 H 0.150927 13 H 0.146248 14 H 0.158866 15 H 0.156310 16 H 0.158491 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007928 2 C -0.018780 3 C 0.061876 4 C 0.061788 5 C -0.018276 6 C 0.007903 10 C -0.051271 11 C -0.051167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2541 Y= 0.0077 Z= 0.0004 Tot= 0.2542 N-N= 1.866668303723D+02 E-N=-3.231420976774D+02 KE=-2.480485257608D+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 -0.000192904 -0.000584661 -0.000167481 2 6 -0.000070370 -0.000048141 -0.000451551 3 6 0.002546395 -0.000355235 0.000349498 4 6 0.000922592 0.000282015 0.000297628 5 6 -0.000472633 0.000278821 -0.000107406 6 6 0.000118455 -0.000007610 0.000201972 7 1 0.000894626 0.000017224 -0.000957921 8 1 0.000045585 0.000282195 0.000137150 9 1 -0.000053779 0.000186279 0.000162749 10 6 -0.004156866 0.000845446 0.001919754 11 6 0.001602831 0.000359455 -0.001126302 12 1 -0.000032803 -0.000159682 0.000119549 13 1 -0.000006621 -0.000023677 0.000097791 14 1 -0.001702012 -0.000160349 0.000257544 15 1 -0.000165733 -0.000439658 0.000519163 16 1 0.000723237 -0.000472422 -0.001252136 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156866 RMS 0.000936653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002170119 RMS 0.000468991 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01053 0.01457 0.01599 0.01782 0.01852 Eigenvalues --- 0.02000 0.02074 0.02181 0.02432 0.02816 Eigenvalues --- 0.02825 0.02837 0.02839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21999 0.22359 0.24353 0.24992 Eigenvalues --- 0.25000 0.32862 0.34078 0.34785 0.34803 Eigenvalues --- 0.34890 0.34972 0.35079 0.35707 0.35925 Eigenvalues --- 0.35934 0.36047 0.36590 0.53083 0.54798 Eigenvalues --- 0.56092 0.56442 RFO step: Lambda=-2.95797640D-04 EMin= 1.05308752D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01196556 RMS(Int)= 0.00028564 Iteration 2 RMS(Cart)= 0.00022437 RMS(Int)= 0.00018019 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54537 -0.00009 0.00000 -0.00017 -0.00017 2.54520 R2 2.75611 -0.00002 0.00000 -0.00002 -0.00002 2.75609 R3 2.05855 -0.00029 0.00000 -0.00083 -0.00083 2.05772 R4 2.78353 0.00019 0.00000 0.00052 0.00052 2.78405 R5 2.05997 -0.00014 0.00000 -0.00041 -0.00041 2.05955 R6 2.81040 -0.00002 0.00000 -0.00008 -0.00008 2.81033 R7 2.54174 -0.00217 0.00000 -0.00387 -0.00387 2.53787 R8 2.78335 0.00038 0.00000 0.00107 0.00107 2.78443 R9 2.53873 -0.00040 0.00000 -0.00070 -0.00070 2.53802 R10 2.54514 0.00006 0.00000 0.00013 0.00013 2.54527 R11 2.06026 -0.00017 0.00000 -0.00048 -0.00048 2.05978 R12 2.05721 -0.00005 0.00000 -0.00014 -0.00014 2.05707 R13 2.04007 -0.00011 0.00000 -0.00030 -0.00030 2.03978 R14 2.04185 -0.00045 0.00000 -0.00126 -0.00126 2.04059 R15 2.04543 -0.00138 0.00000 -0.00386 -0.00386 2.04157 R16 2.04199 -0.00053 0.00000 -0.00147 -0.00147 2.04053 A1 2.10781 -0.00023 0.00000 -0.00116 -0.00116 2.10665 A2 2.12794 0.00020 0.00000 0.00112 0.00112 2.12906 A3 2.04744 0.00003 0.00000 0.00004 0.00003 2.04747 A4 2.12898 0.00016 0.00000 0.00055 0.00055 2.12952 A5 2.12112 0.00004 0.00000 0.00047 0.00045 2.12157 A6 2.03308 -0.00020 0.00000 -0.00105 -0.00107 2.03202 A7 2.04179 0.00009 0.00000 0.00017 0.00018 2.04197 A8 2.09915 -0.00002 0.00000 0.00002 0.00001 2.09916 A9 2.14224 -0.00007 0.00000 -0.00020 -0.00021 2.14203 A10 2.04320 -0.00023 0.00000 -0.00096 -0.00098 2.04222 A11 2.14112 0.00014 0.00000 0.00073 0.00068 2.14181 A12 2.09860 0.00010 0.00000 0.00057 0.00053 2.09913 A13 2.12975 -0.00001 0.00000 -0.00009 -0.00009 2.12966 A14 2.03121 0.00004 0.00000 0.00030 0.00029 2.03150 A15 2.12211 -0.00003 0.00000 -0.00011 -0.00012 2.12198 A16 2.10465 0.00021 0.00000 0.00091 0.00091 2.10556 A17 2.04832 -0.00013 0.00000 -0.00061 -0.00062 2.04770 A18 2.13021 -0.00008 0.00000 -0.00029 -0.00029 2.12992 A19 2.15110 0.00019 0.00000 0.00220 0.00135 2.15246 A20 2.15738 0.00005 0.00000 0.00136 0.00051 2.15789 A21 1.97330 -0.00013 0.00000 0.00023 -0.00063 1.97267 A22 2.16176 -0.00037 0.00000 -0.00201 -0.00224 2.15952 A23 2.15342 0.00010 0.00000 0.00088 0.00065 2.15407 A24 1.96763 0.00030 0.00000 0.00214 0.00191 1.96954 D1 0.00560 0.00002 0.00000 0.00167 0.00167 0.00727 D2 -3.14029 -0.00017 0.00000 -0.00764 -0.00765 3.13525 D3 -3.13674 0.00014 0.00000 0.00697 0.00697 -3.12977 D4 0.00055 -0.00005 0.00000 -0.00235 -0.00235 -0.00180 D5 0.04447 0.00004 0.00000 0.00218 0.00218 0.04666 D6 -3.09917 0.00011 0.00000 0.00485 0.00485 -3.09433 D7 -3.09640 -0.00007 0.00000 -0.00288 -0.00288 -3.09928 D8 0.04314 -0.00001 0.00000 -0.00021 -0.00021 0.04292 D9 -0.10763 -0.00010 0.00000 -0.00502 -0.00502 -0.11265 D10 3.03280 -0.00020 0.00000 -0.01109 -0.01109 3.02171 D11 3.03806 0.00009 0.00000 0.00384 0.00384 3.04190 D12 -0.10470 -0.00001 0.00000 -0.00222 -0.00223 -0.10693 D13 0.15746 0.00008 0.00000 0.00450 0.00450 0.16196 D14 -2.95989 -0.00020 0.00000 -0.01187 -0.01187 -2.97176 D15 -2.98294 0.00018 0.00000 0.01074 0.01073 -2.97221 D16 0.18290 -0.00010 0.00000 -0.00564 -0.00564 0.17726 D17 -0.01615 0.00116 0.00000 0.04207 0.04207 0.02592 D18 -3.09685 -0.00118 0.00000 -0.04006 -0.04006 -3.13690 D19 3.12421 0.00106 0.00000 0.03564 0.03564 -3.12334 D20 0.04351 -0.00129 0.00000 -0.04649 -0.04648 -0.00297 D21 -0.11668 -0.00002 0.00000 -0.00099 -0.00099 -0.11766 D22 3.04126 -0.00016 0.00000 -0.00789 -0.00789 3.03337 D23 3.00130 0.00025 0.00000 0.01497 0.01496 3.01626 D24 -0.12396 0.00011 0.00000 0.00806 0.00806 -0.11590 D25 0.02653 -0.00070 0.00000 -0.02081 -0.02081 0.00573 D26 3.13665 0.00052 0.00000 0.02167 0.02168 -3.12486 D27 -3.09007 -0.00098 0.00000 -0.03767 -0.03767 -3.12774 D28 0.02005 0.00024 0.00000 0.00482 0.00481 0.02486 D29 0.01487 -0.00004 0.00000 -0.00242 -0.00242 0.01245 D30 -3.12457 -0.00010 0.00000 -0.00521 -0.00521 -3.12978 D31 3.13928 0.00011 0.00000 0.00484 0.00484 -3.13906 D32 -0.00016 0.00004 0.00000 0.00205 0.00205 0.00189 Item Value Threshold Converged? Maximum Force 0.002170 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.052915 0.001800 NO RMS Displacement 0.011969 0.001200 NO Predicted change in Energy=-1.496844D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.551350 -1.211506 -0.286016 2 6 0 -1.446631 -1.368457 0.468301 3 6 0 -0.664004 -0.219356 0.955683 4 6 0 -1.058270 1.125596 0.458386 5 6 0 -2.316083 1.214979 -0.303840 6 6 0 -3.014413 0.119844 -0.660425 7 1 0 0.654122 -1.379690 2.171316 8 1 0 -3.135593 -2.060730 -0.636978 9 1 0 -1.091480 -2.356373 0.761052 10 6 0 0.349335 -0.406768 1.816860 11 6 0 -0.316268 2.224597 0.671586 12 1 0 -2.649181 2.217206 -0.573391 13 1 0 -3.938021 0.185014 -1.232836 14 1 0 0.619693 2.221152 1.211144 15 1 0 -0.598955 3.208744 0.328787 16 1 0 0.955029 0.395360 2.211531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346860 0.000000 3 C 2.467438 1.473255 0.000000 4 C 2.871492 2.524128 1.487160 0.000000 5 C 2.437928 2.833070 2.524495 1.473455 0.000000 6 C 1.458459 2.438648 2.872505 2.467746 1.346899 7 H 4.042500 2.704357 2.135789 3.484662 4.656266 8 H 1.088897 2.133887 3.469291 3.958253 3.393058 9 H 2.130326 1.089868 2.188026 3.495256 3.922779 10 C 3.672010 2.443144 1.342984 2.484943 3.772516 11 C 4.209440 3.772145 2.484861 1.343065 2.443367 12 H 3.442124 3.922783 3.495115 2.187961 1.089987 13 H 2.183940 3.393253 3.958828 3.469566 2.134138 14 H 4.907152 4.207945 2.769335 2.140665 3.453453 15 H 4.871184 4.657122 3.485556 2.137117 2.706260 16 H 4.595046 3.452227 2.139228 2.767695 4.207022 6 7 8 9 10 6 C 0.000000 7 H 4.870883 0.000000 8 H 2.184064 4.765738 0.000000 9 H 3.442371 2.447423 2.494050 0.000000 10 C 4.210589 1.079403 4.571830 2.644171 0.000000 11 C 3.672087 4.022652 5.293860 4.646960 2.945973 12 H 2.130703 5.602042 4.305970 5.012463 4.646465 13 H 1.088555 5.926577 2.458110 4.305465 5.294551 14 H 4.596193 3.726818 5.987674 4.907589 2.710340 15 H 4.044042 5.100867 5.927443 5.603566 4.023126 16 H 4.907189 1.800823 5.556938 3.723455 1.079833 11 12 13 14 15 11 C 0.000000 12 H 2.644334 0.000000 13 H 4.572069 2.495151 0.000000 14 H 1.080351 3.724261 5.558026 0.000000 15 H 1.079801 2.449591 4.767700 1.799722 0.000000 16 H 2.708087 4.905633 5.987474 2.108729 3.724879 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 1.845675 -0.726965 0.060818 2 6 0 0.687527 -1.414002 0.087364 3 6 0 -0.620692 -0.743505 -0.009979 4 6 0 -0.620167 0.743537 0.008744 5 6 0 0.688466 1.413546 -0.089425 6 6 0 1.846620 0.726650 -0.057943 7 1 0 -1.759450 -2.547233 -0.116689 8 1 0 2.812647 -1.223882 0.121919 9 1 0 0.670699 -2.500617 0.169813 10 6 0 -1.746331 -1.467911 -0.118504 11 6 0 -1.745417 1.468513 0.118502 12 1 0 0.671222 2.499616 -0.180132 13 1 0 2.813807 1.222334 -0.119593 14 1 0 -2.731524 1.036044 0.206377 15 1 0 -1.759641 2.548220 0.118259 16 1 0 -2.731846 -1.033664 -0.197417 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2124187 2.3564547 1.3652935 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 186.6940776919 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\Xylylene_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000023 0.000020 -0.001487 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873255946701E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 -0.000099748 -0.000276619 0.000055876 2 6 -0.000509838 -0.000048870 0.000232755 3 6 0.000171863 -0.000114991 -0.000669468 4 6 -0.000458652 0.000188168 0.000493607 5 6 -0.000067017 -0.000057043 -0.000236615 6 6 0.000107511 0.000164608 0.000108934 7 1 -0.000354467 0.000034465 0.000651632 8 1 0.000104542 0.000094802 -0.000081831 9 1 0.000088688 0.000027574 -0.000069964 10 6 0.001307982 -0.000213933 -0.001121837 11 6 -0.000178958 0.000646009 0.000952733 12 1 0.000085626 -0.000075095 -0.000063534 13 1 -0.000034529 0.000003687 0.000010498 14 1 -0.000070541 -0.000152854 -0.000348145 15 1 0.000227773 -0.000242061 -0.000472374 16 1 -0.000320234 0.000022152 0.000557733 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307982 RMS 0.000392111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000722778 RMS 0.000203625 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -8.32D-05 DEPred=-1.50D-04 R= 5.56D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D-01 3.0367D-01 Trust test= 5.56D-01 RLast= 1.01D-01 DXMaxT set to 3.04D-01 ITU= 1 0 Eigenvalues --- 0.01053 0.01426 0.01606 0.01774 0.01862 Eigenvalues --- 0.02006 0.02074 0.02181 0.02432 0.02746 Eigenvalues --- 0.02818 0.02833 0.04381 0.15915 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.21958 0.22348 0.24341 0.24999 Eigenvalues --- 0.25006 0.32867 0.34089 0.34753 0.34799 Eigenvalues --- 0.34853 0.34972 0.35027 0.35379 0.35899 Eigenvalues --- 0.35939 0.36052 0.36593 0.53083 0.54797 Eigenvalues --- 0.56213 0.56517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.18293261D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69492 0.30508 Iteration 1 RMS(Cart)= 0.00326848 RMS(Int)= 0.00004530 Iteration 2 RMS(Cart)= 0.00002661 RMS(Int)= 0.00003872 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54520 -0.00004 0.00005 -0.00014 -0.00008 2.54511 R2 2.75609 0.00007 0.00001 0.00005 0.00005 2.75614 R3 2.05772 -0.00010 0.00025 -0.00050 -0.00025 2.05747 R4 2.78405 0.00023 -0.00016 0.00068 0.00052 2.78457 R5 2.05955 -0.00001 0.00013 -0.00018 -0.00005 2.05950 R6 2.81033 0.00031 0.00002 0.00070 0.00073 2.81105 R7 2.53787 0.00056 0.00118 -0.00068 0.00050 2.53837 R8 2.78443 0.00006 -0.00033 0.00052 0.00019 2.78462 R9 2.53802 0.00021 0.00021 0.00002 0.00023 2.53825 R10 2.54527 -0.00010 -0.00004 -0.00011 -0.00015 2.54512 R11 2.05978 -0.00008 0.00015 -0.00033 -0.00018 2.05959 R12 2.05707 0.00002 0.00004 0.00000 0.00004 2.05711 R13 2.03978 0.00008 0.00009 0.00005 0.00015 2.03992 R14 2.04059 0.00004 0.00038 -0.00037 0.00002 2.04060 R15 2.04157 -0.00023 0.00118 -0.00182 -0.00065 2.04092 R16 2.04053 -0.00013 0.00045 -0.00077 -0.00032 2.04020 A1 2.10665 -0.00007 0.00035 -0.00062 -0.00027 2.10638 A2 2.12906 0.00007 -0.00034 0.00064 0.00030 2.12936 A3 2.04747 0.00000 -0.00001 -0.00002 -0.00002 2.04745 A4 2.12952 0.00008 -0.00017 0.00065 0.00048 2.13000 A5 2.12157 0.00001 -0.00014 0.00015 0.00001 2.12159 A6 2.03202 -0.00008 0.00033 -0.00078 -0.00046 2.03156 A7 2.04197 -0.00007 -0.00005 0.00021 0.00014 2.04211 A8 2.09916 -0.00002 0.00000 -0.00025 -0.00026 2.09890 A9 2.14203 0.00009 0.00006 -0.00003 0.00003 2.14206 A10 2.04222 -0.00007 0.00030 -0.00021 0.00008 2.04231 A11 2.14181 0.00013 -0.00021 0.00040 0.00020 2.14201 A12 2.09913 -0.00007 -0.00016 -0.00020 -0.00036 2.09877 A13 2.12966 0.00006 0.00003 0.00034 0.00036 2.13002 A14 2.03150 -0.00004 -0.00009 -0.00013 -0.00021 2.03129 A15 2.12198 -0.00002 0.00004 -0.00019 -0.00014 2.12184 A16 2.10556 0.00010 -0.00028 0.00061 0.00033 2.10589 A17 2.04770 -0.00005 0.00019 -0.00036 -0.00017 2.04753 A18 2.12992 -0.00005 0.00009 -0.00025 -0.00016 2.12976 A19 2.15246 0.00010 -0.00041 0.00072 0.00049 2.15294 A20 2.15789 0.00007 -0.00016 0.00032 0.00035 2.15824 A21 1.97267 -0.00015 0.00019 -0.00105 -0.00067 1.97200 A22 2.15952 -0.00008 0.00068 -0.00119 -0.00047 2.15905 A23 2.15407 -0.00005 -0.00020 -0.00002 -0.00018 2.15390 A24 1.96954 0.00014 -0.00058 0.00123 0.00069 1.97023 D1 0.00727 -0.00003 -0.00051 -0.00054 -0.00105 0.00623 D2 3.13525 0.00009 0.00233 0.00053 0.00286 3.13811 D3 -3.12977 -0.00012 -0.00213 -0.00180 -0.00392 -3.13369 D4 -0.00180 0.00000 0.00072 -0.00073 -0.00001 -0.00181 D5 0.04666 -0.00002 -0.00067 -0.00061 -0.00128 0.04538 D6 -3.09433 -0.00004 -0.00148 -0.00038 -0.00186 -3.09618 D7 -3.09928 0.00006 0.00088 0.00059 0.00147 -3.09781 D8 0.04292 0.00004 0.00006 0.00082 0.00089 0.04381 D9 -0.11265 0.00016 0.00153 0.00467 0.00620 -0.10645 D10 3.02171 -0.00003 0.00338 -0.00544 -0.00206 3.01965 D11 3.04190 0.00004 -0.00117 0.00365 0.00247 3.04438 D12 -0.10693 -0.00015 0.00068 -0.00646 -0.00578 -0.11271 D13 0.16196 -0.00022 -0.00137 -0.00749 -0.00886 0.15310 D14 -2.97176 -0.00002 0.00362 -0.00560 -0.00197 -2.97374 D15 -2.97221 -0.00002 -0.00327 0.00289 -0.00038 -2.97259 D16 0.17726 0.00018 0.00172 0.00478 0.00650 0.18376 D17 0.02592 -0.00052 -0.01283 0.00392 -0.00892 0.01700 D18 -3.13690 0.00064 0.01222 0.00317 0.01539 -3.12152 D19 -3.12334 -0.00072 -0.01087 -0.00679 -0.01766 -3.14100 D20 -0.00297 0.00044 0.01418 -0.00754 0.00664 0.00367 D21 -0.11766 0.00016 0.00030 0.00671 0.00701 -0.11065 D22 3.03337 0.00016 0.00241 0.00396 0.00637 3.03973 D23 3.01626 -0.00003 -0.00457 0.00487 0.00031 3.01657 D24 -0.11590 -0.00003 -0.00246 0.00212 -0.00034 -0.11624 D25 0.00573 0.00014 0.00635 -0.00544 0.00091 0.00663 D26 -3.12486 -0.00057 -0.00661 -0.00781 -0.01443 -3.13929 D27 -3.12774 0.00035 0.01149 -0.00349 0.00801 -3.11974 D28 0.02486 -0.00037 -0.00147 -0.00586 -0.00733 0.01753 D29 0.01245 -0.00004 0.00074 -0.00263 -0.00189 0.01056 D30 -3.12978 -0.00002 0.00159 -0.00288 -0.00129 -3.13107 D31 -3.13906 -0.00004 -0.00148 0.00026 -0.00121 -3.14028 D32 0.00189 -0.00002 -0.00063 0.00002 -0.00061 0.00128 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.011141 0.001800 NO RMS Displacement 0.003266 0.001200 NO Predicted change in Energy=-2.695128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.551894 -1.211537 -0.285275 2 6 0 -1.445904 -1.368612 0.467070 3 6 0 -0.660763 -0.219882 0.952110 4 6 0 -1.059365 1.126418 0.460804 5 6 0 -2.316581 1.215135 -0.302682 6 6 0 -3.014971 0.120040 -0.658972 7 1 0 0.650700 -1.380083 2.176070 8 1 0 -3.135654 -2.060484 -0.637303 9 1 0 -1.089013 -2.356642 0.757207 10 6 0 0.352607 -0.407988 1.813512 11 6 0 -0.317894 2.225998 0.673628 12 1 0 -2.649471 2.217154 -0.572874 13 1 0 -3.938662 0.185337 -1.231276 14 1 0 0.620800 2.221727 1.207722 15 1 0 -0.597559 3.208414 0.323991 16 1 0 0.951553 0.394617 2.217427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346815 0.000000 3 C 2.467970 1.473530 0.000000 4 C 2.872335 2.524803 1.487545 0.000000 5 C 2.438116 2.833081 2.524977 1.473558 0.000000 6 C 1.458488 2.438448 2.872878 2.468014 1.346820 7 H 4.042677 2.704914 2.136371 3.485543 4.656622 8 H 1.088766 2.133913 3.469746 3.958935 3.393013 9 H 2.130272 1.089841 2.187951 3.495775 3.922739 10 C 3.672427 2.443429 1.343248 2.485535 3.773244 11 C 4.210332 3.773102 2.485446 1.343186 2.443312 12 H 3.442115 3.922726 3.495666 2.187837 1.089891 13 H 2.183873 3.393079 3.959293 3.469744 2.133991 14 H 4.907375 4.208368 2.769331 2.140220 3.452934 15 H 4.870995 4.657180 3.485935 2.136981 2.705719 16 H 4.595366 3.452611 2.139672 2.768582 4.207719 6 7 8 9 10 6 C 0.000000 7 H 4.870829 0.000000 8 H 2.183969 4.765972 0.000000 9 H 3.442214 2.448150 2.494215 0.000000 10 C 4.211006 1.079480 4.572221 2.644107 0.000000 11 C 3.672208 4.024839 5.294549 4.647817 2.947336 12 H 2.130467 5.602494 4.305661 5.012361 4.647438 13 H 1.088577 5.926449 2.457914 4.305372 5.295069 14 H 4.595701 3.729829 5.987687 4.907941 2.711883 15 H 4.043285 5.103200 5.926829 5.603486 4.024904 16 H 4.907380 1.800495 5.557181 3.723651 1.079841 11 12 13 14 15 11 C 0.000000 12 H 2.643879 0.000000 13 H 4.571971 2.494752 0.000000 14 H 1.080010 3.723603 5.557364 0.000000 15 H 1.079629 2.448939 4.766636 1.799703 0.000000 16 H 2.710861 4.906607 5.987617 2.113583 3.728579 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 1.846039 -0.726911 0.059619 2 6 0 0.687967 -1.413942 0.087352 3 6 0 -0.620992 -0.743767 -0.006358 4 6 0 -0.620685 0.743722 0.006468 5 6 0 0.688306 1.413640 -0.089064 6 6 0 1.846424 0.726811 -0.058189 7 1 0 -1.758322 -2.548275 -0.125997 8 1 0 2.813071 -1.223311 0.121638 9 1 0 0.671182 -2.500381 0.171752 10 6 0 -1.746352 -1.468906 -0.116149 11 6 0 -1.745705 1.469230 0.116544 12 1 0 0.671188 2.499767 -0.177937 13 1 0 2.813533 1.222784 -0.119107 14 1 0 -2.730977 1.036816 0.209705 15 1 0 -1.758453 2.548751 0.124964 16 1 0 -2.731239 -1.035411 -0.206359 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2108445 2.3562620 1.3648948 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 186.6814910822 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\Xylylene_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000004 -0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872988323295E-01 A.U. after 12 cycles NFock= 11 Conv=0.14D-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 0.000019612 -0.000133891 -0.000019178 2 6 0.000003828 0.000045219 -0.000128269 3 6 -0.000263611 0.000058085 0.000128354 4 6 0.000043109 -0.000107773 -0.000133829 5 6 -0.000069861 -0.000030053 0.000080849 6 6 0.000042550 0.000085168 0.000080083 7 1 0.000020740 0.000000054 0.000058969 8 1 0.000008601 0.000047255 0.000021970 9 1 0.000033713 0.000009127 0.000013984 10 6 0.000087870 -0.000007748 -0.000124390 11 6 0.000119438 0.000197578 0.000086768 12 1 0.000059300 -0.000016719 -0.000062029 13 1 -0.000026772 0.000002371 -0.000010271 14 1 -0.000088719 -0.000052175 0.000024511 15 1 -0.000022684 -0.000077155 -0.000046354 16 1 0.000032888 -0.000019344 0.000028832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263611 RMS 0.000080166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087936 RMS 0.000036291 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.68D-05 DEPred=-2.70D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 5.1072D-01 1.0983D-01 Trust test= 9.93D-01 RLast= 3.66D-02 DXMaxT set to 3.04D-01 ITU= 1 1 0 Eigenvalues --- 0.01036 0.01419 0.01638 0.01847 0.01916 Eigenvalues --- 0.02006 0.02077 0.02174 0.02430 0.02648 Eigenvalues --- 0.02818 0.02833 0.04398 0.15705 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.21900 0.22336 0.24340 0.24997 Eigenvalues --- 0.24999 0.33013 0.34081 0.34665 0.34800 Eigenvalues --- 0.34825 0.34970 0.35062 0.35276 0.35894 Eigenvalues --- 0.35935 0.36047 0.36587 0.53084 0.54778 Eigenvalues --- 0.56176 0.56446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.58135890D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90831 0.05620 0.03549 Iteration 1 RMS(Cart)= 0.00131420 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54511 -0.00004 0.00001 -0.00009 -0.00008 2.54504 R2 2.75614 0.00004 0.00000 0.00011 0.00011 2.75625 R3 2.05747 -0.00005 0.00005 -0.00020 -0.00015 2.05732 R4 2.78457 -0.00002 -0.00007 0.00004 -0.00003 2.78454 R5 2.05950 0.00001 0.00002 -0.00001 0.00001 2.05951 R6 2.81105 -0.00006 -0.00006 -0.00006 -0.00013 2.81093 R7 2.53837 0.00009 0.00009 0.00005 0.00014 2.53851 R8 2.78462 -0.00004 -0.00006 -0.00003 -0.00008 2.78454 R9 2.53825 0.00007 0.00000 0.00012 0.00012 2.53838 R10 2.54512 -0.00005 0.00001 -0.00010 -0.00009 2.54504 R11 2.05959 -0.00002 0.00003 -0.00010 -0.00006 2.05953 R12 2.05711 0.00003 0.00000 0.00007 0.00008 2.05719 R13 2.03992 0.00003 0.00000 0.00007 0.00007 2.03999 R14 2.04060 0.00001 0.00004 -0.00001 0.00003 2.04063 R15 2.04092 -0.00006 0.00020 -0.00043 -0.00023 2.04069 R16 2.04020 -0.00005 0.00008 -0.00024 -0.00016 2.04005 A1 2.10638 -0.00005 0.00007 -0.00030 -0.00023 2.10614 A2 2.12936 0.00004 -0.00007 0.00028 0.00021 2.12958 A3 2.04745 0.00001 0.00000 0.00002 0.00002 2.04747 A4 2.13000 0.00002 -0.00006 0.00015 0.00008 2.13008 A5 2.12159 0.00003 -0.00002 0.00021 0.00019 2.12178 A6 2.03156 -0.00005 0.00008 -0.00036 -0.00028 2.03128 A7 2.04211 0.00001 -0.00002 0.00004 0.00002 2.04214 A8 2.09890 -0.00001 0.00002 -0.00003 -0.00001 2.09889 A9 2.14206 0.00000 0.00000 0.00002 0.00002 2.14209 A10 2.04231 -0.00001 0.00003 -0.00011 -0.00009 2.04222 A11 2.14201 0.00001 -0.00004 0.00012 0.00008 2.14209 A12 2.09877 0.00000 0.00001 0.00001 0.00002 2.09879 A13 2.13002 0.00001 -0.00003 0.00008 0.00005 2.13007 A14 2.03129 -0.00002 0.00001 -0.00011 -0.00010 2.03119 A15 2.12184 0.00001 0.00002 0.00003 0.00005 2.12189 A16 2.10589 0.00002 -0.00006 0.00016 0.00010 2.10599 A17 2.04753 -0.00001 0.00004 -0.00009 -0.00005 2.04748 A18 2.12976 -0.00001 0.00003 -0.00008 -0.00005 2.12971 A19 2.15294 0.00003 -0.00009 0.00030 0.00022 2.15317 A20 2.15824 0.00003 -0.00005 0.00022 0.00019 2.15842 A21 1.97200 -0.00006 0.00008 -0.00052 -0.00041 1.97159 A22 2.15905 -0.00004 0.00012 -0.00040 -0.00027 2.15878 A23 2.15390 -0.00005 -0.00001 -0.00029 -0.00029 2.15361 A24 1.97023 0.00009 -0.00013 0.00068 0.00056 1.97079 D1 0.00623 0.00002 0.00004 0.00096 0.00099 0.00722 D2 3.13811 0.00001 0.00001 0.00062 0.00063 3.13874 D3 -3.13369 0.00002 0.00011 0.00048 0.00059 -3.13310 D4 -0.00181 0.00001 0.00008 0.00014 0.00023 -0.00158 D5 0.04538 0.00001 0.00004 0.00039 0.00043 0.04580 D6 -3.09618 -0.00001 0.00000 -0.00084 -0.00084 -3.09702 D7 -3.09781 0.00001 -0.00003 0.00085 0.00081 -3.09700 D8 0.04381 -0.00001 -0.00007 -0.00038 -0.00045 0.04336 D9 -0.10645 -0.00004 -0.00039 -0.00103 -0.00142 -0.10787 D10 3.01965 0.00002 0.00058 0.00095 0.00153 3.02119 D11 3.04438 -0.00003 -0.00036 -0.00071 -0.00108 3.04330 D12 -0.11271 0.00004 0.00061 0.00127 0.00187 -0.11083 D13 0.15310 0.00003 0.00065 -0.00016 0.00049 0.15359 D14 -2.97374 0.00001 0.00060 -0.00133 -0.00073 -2.97446 D15 -2.97259 -0.00004 -0.00035 -0.00219 -0.00254 -2.97513 D16 0.18376 -0.00006 -0.00040 -0.00336 -0.00376 0.18000 D17 0.01700 -0.00006 -0.00068 -0.00222 -0.00290 0.01411 D18 -3.12152 -0.00004 0.00001 -0.00131 -0.00130 -3.12281 D19 -3.14100 0.00001 0.00035 -0.00012 0.00023 -3.14077 D20 0.00367 0.00003 0.00104 0.00079 0.00183 0.00550 D21 -0.11065 0.00000 -0.00061 0.00147 0.00086 -0.10979 D22 3.03973 0.00003 -0.00030 0.00206 0.00176 3.04149 D23 3.01657 0.00003 -0.00056 0.00261 0.00205 3.01861 D24 -0.11624 0.00005 -0.00025 0.00320 0.00295 -0.11329 D25 0.00663 -0.00004 0.00066 -0.00154 -0.00088 0.00575 D26 -3.13929 -0.00002 0.00055 -0.00157 -0.00102 -3.14031 D27 -3.11974 -0.00006 0.00060 -0.00274 -0.00214 -3.12187 D28 0.01753 -0.00005 0.00050 -0.00278 -0.00228 0.01525 D29 0.01056 -0.00003 0.00026 -0.00162 -0.00136 0.00920 D30 -3.13107 0.00000 0.00030 -0.00033 -0.00003 -3.13110 D31 -3.14028 -0.00005 -0.00006 -0.00224 -0.00231 3.14060 D32 0.00128 -0.00003 -0.00002 -0.00096 -0.00098 0.00030 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005930 0.001800 NO RMS Displacement 0.001314 0.001200 NO Predicted change in Energy=-9.841921D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552416 -1.211607 -0.284720 2 6 0 -1.446226 -1.368523 0.467292 3 6 0 -0.661426 -0.219751 0.952738 4 6 0 -1.059428 1.126413 0.460777 5 6 0 -2.316259 1.215056 -0.303269 6 6 0 -3.015234 0.120075 -0.658588 7 1 0 0.651363 -1.380122 2.175509 8 1 0 -3.136279 -2.060428 -0.636639 9 1 0 -1.088854 -2.356429 0.757284 10 6 0 0.353378 -0.408116 1.812511 11 6 0 -0.318474 2.226215 0.674662 12 1 0 -2.647852 2.216937 -0.575431 13 1 0 -3.938704 0.185419 -1.231319 14 1 0 0.618879 2.222019 1.210860 15 1 0 -0.597585 3.208200 0.323630 16 1 0 0.953045 0.394255 2.215861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346775 0.000000 3 C 2.467980 1.473515 0.000000 4 C 2.872476 2.524750 1.487478 0.000000 5 C 2.438198 2.832950 2.524817 1.473515 0.000000 6 C 1.458545 2.438302 2.872676 2.467969 1.346775 7 H 4.042935 2.705183 2.136596 3.485661 4.656831 8 H 1.088688 2.133934 3.469742 3.958989 3.392988 9 H 2.130353 1.089847 2.187759 3.495565 3.922601 10 C 3.672549 2.443475 1.343323 2.485556 3.773351 11 C 4.210645 3.773191 2.485497 1.343251 2.443345 12 H 3.442170 3.922588 3.495517 2.187706 1.089858 13 H 2.183924 3.393002 3.959144 3.469710 2.133953 14 H 4.907511 4.208271 2.769124 2.140022 3.452766 15 H 4.870950 4.656955 3.485786 2.136807 2.705451 16 H 4.595645 3.452735 2.139859 2.768831 4.208097 6 7 8 9 10 6 C 0.000000 7 H 4.870999 0.000000 8 H 2.183971 4.766259 0.000000 9 H 3.442195 2.448038 2.494511 0.000000 10 C 4.211040 1.079518 4.572327 2.643758 0.000000 11 C 3.672315 4.024773 5.294794 4.647681 2.947166 12 H 2.130426 5.602796 4.305596 5.012213 4.647640 13 H 1.088617 5.926728 2.457918 4.305482 5.295201 14 H 4.595626 3.729212 5.987806 4.907573 2.711104 15 H 4.043055 5.103139 5.926680 5.603079 4.024779 16 H 4.907634 1.800293 5.557409 3.723313 1.079857 11 12 13 14 15 11 C 0.000000 12 H 2.643638 0.000000 13 H 4.572054 2.494704 0.000000 14 H 1.079887 3.723224 5.557296 0.000000 15 H 1.079547 2.448369 4.766356 1.799866 0.000000 16 H 2.710744 4.907132 5.987977 2.112443 3.728710 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 1.846162 -0.727054 0.059100 2 6 0 0.688018 -1.413874 0.087079 3 6 0 -0.620872 -0.743674 -0.007194 4 6 0 -0.620644 0.743740 0.006625 5 6 0 0.688359 1.413655 -0.088095 6 6 0 1.846412 0.726756 -0.058334 7 1 0 -1.758617 -2.548289 -0.125289 8 1 0 2.813161 -1.223365 0.120981 9 1 0 0.670856 -2.500290 0.171777 10 6 0 -1.746471 -1.468889 -0.114934 11 6 0 -1.745854 1.469254 0.115498 12 1 0 0.671247 2.499944 -0.174538 13 1 0 2.813544 1.222840 -0.118691 14 1 0 -2.731127 1.036602 0.206084 15 1 0 -1.758180 2.548685 0.125495 16 1 0 -2.731543 -1.035600 -0.204279 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2111335 2.3562070 1.3648315 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 186.6824386269 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\Xylylene_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872976656296E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-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 -0.000005751 -0.000046904 -0.000012215 2 6 -0.000019861 0.000019452 0.000013134 3 6 0.000022632 0.000009975 -0.000007418 4 6 -0.000009206 -0.000034802 0.000014301 5 6 -0.000000142 -0.000007235 -0.000008972 6 6 0.000022418 0.000015416 -0.000012328 7 1 0.000016172 0.000004516 0.000005409 8 1 0.000000603 0.000019273 0.000007419 9 1 0.000015686 -0.000004523 0.000002717 10 6 -0.000051476 -0.000001596 -0.000031489 11 6 0.000038311 0.000080110 0.000031466 12 1 0.000013377 0.000003221 -0.000023046 13 1 -0.000027046 -0.000000210 0.000020419 14 1 -0.000018019 -0.000024014 0.000023654 15 1 -0.000020337 -0.000022965 -0.000020790 16 1 0.000022638 -0.000009715 -0.000002260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080110 RMS 0.000022988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042580 RMS 0.000014092 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.17D-06 DEPred=-9.84D-07 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 9.22D-03 DXNew= 5.1072D-01 2.7655D-02 Trust test= 1.19D+00 RLast= 9.22D-03 DXMaxT set to 3.04D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00673 0.01391 0.01616 0.01832 0.02005 Eigenvalues --- 0.02051 0.02133 0.02286 0.02478 0.02685 Eigenvalues --- 0.02818 0.02908 0.04475 0.15144 0.15985 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16024 0.21864 0.22321 0.24320 0.24996 Eigenvalues --- 0.25013 0.32984 0.34107 0.34654 0.34801 Eigenvalues --- 0.34804 0.34961 0.35064 0.35399 0.35889 Eigenvalues --- 0.35930 0.36055 0.36586 0.53083 0.54870 Eigenvalues --- 0.56293 0.56847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.75154712D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.48174 -0.37864 -0.06328 -0.03982 Iteration 1 RMS(Cart)= 0.00239257 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54504 0.00000 -0.00005 0.00002 -0.00003 2.54501 R2 2.75625 0.00001 0.00006 0.00002 0.00008 2.75633 R3 2.05732 -0.00002 -0.00013 -0.00002 -0.00015 2.05717 R4 2.78454 0.00000 0.00006 -0.00004 0.00002 2.78456 R5 2.05951 0.00001 -0.00002 0.00006 0.00004 2.05955 R6 2.81093 -0.00001 0.00001 -0.00006 -0.00005 2.81088 R7 2.53851 -0.00003 -0.00003 0.00000 -0.00003 2.53848 R8 2.78454 0.00001 0.00002 0.00001 0.00003 2.78457 R9 2.53838 0.00003 0.00005 0.00008 0.00013 2.53851 R10 2.54504 0.00000 -0.00005 0.00002 -0.00003 2.54500 R11 2.05953 0.00000 -0.00007 0.00005 -0.00002 2.05952 R12 2.05719 0.00001 0.00004 0.00004 0.00008 2.05727 R13 2.03999 0.00000 0.00004 0.00000 0.00004 2.04003 R14 2.04063 0.00000 -0.00003 0.00005 0.00002 2.04065 R15 2.04069 0.00000 -0.00033 0.00017 -0.00016 2.04053 R16 2.04005 -0.00001 -0.00017 0.00005 -0.00012 2.03993 A1 2.10614 -0.00002 -0.00019 0.00000 -0.00019 2.10595 A2 2.12958 0.00002 0.00018 0.00004 0.00022 2.12980 A3 2.04747 0.00000 0.00001 -0.00004 -0.00003 2.04744 A4 2.13008 0.00001 0.00011 0.00005 0.00016 2.13024 A5 2.12178 0.00001 0.00011 0.00002 0.00013 2.12191 A6 2.03128 -0.00002 -0.00022 -0.00006 -0.00029 2.03099 A7 2.04214 0.00001 0.00003 0.00011 0.00014 2.04227 A8 2.09889 -0.00002 -0.00003 -0.00012 -0.00015 2.09874 A9 2.14209 0.00001 0.00001 0.00002 0.00002 2.14211 A10 2.04222 -0.00001 -0.00007 0.00008 0.00000 2.04223 A11 2.14209 0.00001 0.00009 -0.00002 0.00007 2.14215 A12 2.09879 0.00000 -0.00001 -0.00006 -0.00006 2.09873 A13 2.13007 0.00000 0.00006 0.00007 0.00013 2.13020 A14 2.03119 0.00000 -0.00006 -0.00004 -0.00010 2.03109 A15 2.12189 0.00000 0.00000 -0.00003 -0.00002 2.12186 A16 2.10599 0.00000 0.00012 -0.00001 0.00011 2.10610 A17 2.04748 0.00000 -0.00007 -0.00001 -0.00008 2.04740 A18 2.12971 0.00000 -0.00005 0.00003 -0.00002 2.12969 A19 2.15317 0.00001 0.00021 0.00002 0.00021 2.15337 A20 2.15842 0.00001 0.00015 0.00007 0.00020 2.15862 A21 1.97159 -0.00002 -0.00029 -0.00009 -0.00040 1.97118 A22 2.15878 -0.00002 -0.00027 -0.00001 -0.00028 2.15850 A23 2.15361 -0.00003 -0.00013 -0.00022 -0.00035 2.15326 A24 1.97079 0.00004 0.00042 0.00023 0.00064 1.97142 D1 0.00722 0.00001 0.00044 0.00028 0.00072 0.00794 D2 3.13874 0.00001 0.00030 0.00077 0.00107 3.13981 D3 -3.13310 0.00001 0.00016 0.00006 0.00022 -3.13289 D4 -0.00158 0.00001 0.00002 0.00055 0.00056 -0.00102 D5 0.04580 0.00000 0.00016 -0.00066 -0.00050 0.04530 D6 -3.09702 0.00001 -0.00040 0.00025 -0.00015 -3.09717 D7 -3.09700 0.00000 0.00043 -0.00045 -0.00002 -3.09702 D8 0.04336 0.00001 -0.00013 0.00047 0.00033 0.04369 D9 -0.10787 0.00000 -0.00024 0.00120 0.00096 -0.10691 D10 3.02119 0.00001 0.00009 0.00147 0.00156 3.02274 D11 3.04330 0.00000 -0.00011 0.00073 0.00062 3.04392 D12 -0.11083 0.00000 0.00022 0.00101 0.00123 -0.10961 D13 0.15359 -0.00002 -0.00050 -0.00226 -0.00276 0.15083 D14 -2.97446 -0.00002 -0.00103 -0.00251 -0.00353 -2.97800 D15 -2.97513 -0.00002 -0.00083 -0.00254 -0.00337 -2.97850 D16 0.18000 -0.00002 -0.00136 -0.00279 -0.00415 0.17585 D17 0.01411 0.00000 -0.00064 -0.00018 -0.00082 0.01328 D18 -3.12281 -0.00002 -0.00063 -0.00021 -0.00084 -3.12365 D19 -3.14077 0.00001 -0.00029 0.00011 -0.00018 -3.14095 D20 0.00550 -0.00001 -0.00029 0.00008 -0.00020 0.00530 D21 -0.10979 0.00002 0.00110 0.00201 0.00311 -0.10668 D22 3.04149 0.00001 0.00119 0.00133 0.00252 3.04401 D23 3.01861 0.00003 0.00161 0.00225 0.00386 3.02248 D24 -0.11329 0.00002 0.00171 0.00157 0.00328 -0.11001 D25 0.00575 -0.00002 -0.00116 -0.00012 -0.00128 0.00447 D26 -3.14031 -0.00001 -0.00111 0.00001 -0.00110 -3.14141 D27 -3.12187 -0.00002 -0.00171 -0.00038 -0.00208 -3.12396 D28 0.01525 -0.00001 -0.00166 -0.00024 -0.00190 0.01335 D29 0.00920 -0.00001 -0.00095 -0.00055 -0.00150 0.00771 D30 -3.13110 -0.00002 -0.00036 -0.00150 -0.00186 -3.13296 D31 3.14060 0.00000 -0.00104 0.00016 -0.00088 3.13972 D32 0.00030 -0.00002 -0.00045 -0.00079 -0.00124 -0.00094 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009762 0.001800 NO RMS Displacement 0.002393 0.001200 NO Predicted change in Energy=-4.146956D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.553344 -1.211691 -0.283617 2 6 0 -1.447023 -1.368443 0.468210 3 6 0 -0.661368 -0.219742 0.952465 4 6 0 -1.059311 1.126440 0.460583 5 6 0 -2.315069 1.214835 -0.305283 6 6 0 -3.014916 0.119983 -0.659214 7 1 0 0.652662 -1.380358 2.173875 8 1 0 -3.137945 -2.060336 -0.634494 9 1 0 -1.089752 -2.356225 0.758826 10 6 0 0.354657 -0.408402 1.810702 11 6 0 -0.319679 2.226758 0.676814 12 1 0 -2.645398 2.216566 -0.579494 13 1 0 -3.938494 0.185391 -1.231843 14 1 0 0.615845 2.222852 1.216026 15 1 0 -0.598635 3.208382 0.324846 16 1 0 0.955699 0.393602 2.212758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346759 0.000000 3 C 2.468083 1.473524 0.000000 4 C 2.872773 2.524841 1.487451 0.000000 5 C 2.438293 2.832865 2.524811 1.473531 0.000000 6 C 1.458587 2.438193 2.872649 2.468054 1.346757 7 H 4.043042 2.705201 2.136714 3.485722 4.657111 8 H 1.088610 2.133984 3.469821 3.959224 3.392971 9 H 2.130434 1.089868 2.187594 3.495544 3.922525 10 C 3.672590 2.443362 1.343305 2.485531 3.773556 11 C 4.211249 3.773579 2.485578 1.343321 2.443376 12 H 3.442232 3.922509 3.495550 2.187649 1.089850 13 H 2.183943 3.392934 3.959153 3.469809 2.133958 14 H 4.908031 4.208570 2.768935 2.139850 3.452642 15 H 4.871156 4.657000 3.485667 2.136617 2.705077 16 H 4.595894 3.452728 2.139961 2.769013 4.208667 6 7 8 9 10 6 C 0.000000 7 H 4.871195 0.000000 8 H 2.183927 4.766341 0.000000 9 H 3.442194 2.447588 2.494792 0.000000 10 C 4.211140 1.079538 4.572323 2.643251 0.000000 11 C 3.672571 4.024665 5.295406 4.647954 2.946947 12 H 2.130389 5.603222 4.305522 5.012140 4.647991 13 H 1.088659 5.926988 2.457843 4.305566 5.295357 14 H 4.595759 3.728533 5.988411 4.907753 2.710232 15 H 4.042894 5.103057 5.926873 5.603070 4.024631 16 H 4.908042 1.800078 5.557569 3.722813 1.079866 11 12 13 14 15 11 C 0.000000 12 H 2.643366 0.000000 13 H 4.572305 2.494660 0.000000 14 H 1.079800 3.722853 5.557455 0.000000 15 H 1.079483 2.447605 4.766174 1.800120 0.000000 16 H 2.710382 4.907929 5.988468 2.110718 3.728693 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 1.846458 -0.727007 0.057643 2 6 0 0.688326 -1.413810 0.085790 3 6 0 -0.620721 -0.743695 -0.007023 4 6 0 -0.620783 0.743692 0.006798 5 6 0 0.688265 1.413856 -0.085763 6 6 0 1.846373 0.727017 -0.057642 7 1 0 -1.758443 -2.548579 -0.123339 8 1 0 2.813529 -1.223166 0.118237 9 1 0 0.671038 -2.500292 0.169880 10 6 0 -1.746321 -1.469161 -0.112820 11 6 0 -1.746390 1.469125 0.112945 12 1 0 0.671062 2.500327 -0.169775 13 1 0 2.813450 1.223285 -0.118123 14 1 0 -2.731736 1.036128 0.199977 15 1 0 -1.758387 2.548487 0.123865 16 1 0 -2.731756 -1.036290 -0.200293 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2114405 2.3561437 1.3646339 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 186.6819600711 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\Xylylene_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872970507690E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-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 0.000020833 0.000034922 -0.000021743 2 6 -0.000003593 -0.000001754 0.000038393 3 6 0.000032342 0.000010760 -0.000035504 4 6 -0.000009731 0.000000952 0.000010406 5 6 0.000026420 -0.000004211 -0.000000704 6 6 -0.000026987 -0.000016150 0.000006523 7 1 0.000001549 0.000000874 -0.000016408 8 1 -0.000008971 -0.000011768 0.000002780 9 1 -0.000015280 -0.000009799 0.000007215 10 6 -0.000007406 -0.000015311 0.000017746 11 6 -0.000050901 -0.000034531 -0.000000831 12 1 0.000000631 0.000009062 -0.000018457 13 1 0.000007260 -0.000001296 -0.000000699 14 1 0.000036380 0.000007652 0.000012771 15 1 -0.000007190 0.000024255 0.000006907 16 1 0.000004644 0.000006343 -0.000008396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050901 RMS 0.000018316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037869 RMS 0.000010577 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.15D-07 DEPred=-4.15D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.09D-02 DXMaxT set to 3.04D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00271 0.01437 0.01677 0.01865 0.02012 Eigenvalues --- 0.02067 0.02138 0.02426 0.02487 0.02816 Eigenvalues --- 0.02829 0.03408 0.04425 0.15908 0.15992 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16011 Eigenvalues --- 0.16521 0.22162 0.22416 0.24385 0.24998 Eigenvalues --- 0.25017 0.33017 0.34108 0.34793 0.34799 Eigenvalues --- 0.34935 0.35009 0.35086 0.35842 0.35926 Eigenvalues --- 0.36034 0.36503 0.37010 0.53086 0.54975 Eigenvalues --- 0.56507 0.56750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.95480416D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57126 -0.47426 -0.08176 -0.00911 -0.00614 Iteration 1 RMS(Cart)= 0.00331825 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000468 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 0.00001 -0.00003 -0.00001 -0.00004 2.54497 R2 2.75633 -0.00001 0.00006 -0.00004 0.00001 2.75635 R3 2.05717 0.00001 -0.00011 0.00002 -0.00009 2.05708 R4 2.78456 0.00000 0.00002 0.00001 0.00003 2.78458 R5 2.05955 0.00001 0.00002 0.00002 0.00004 2.05960 R6 2.81088 0.00000 -0.00003 0.00001 -0.00002 2.81085 R7 2.53848 0.00000 -0.00002 0.00004 0.00001 2.53849 R8 2.78457 0.00000 0.00002 -0.00002 -0.00001 2.78456 R9 2.53851 -0.00001 0.00009 0.00000 0.00009 2.53860 R10 2.54500 0.00001 -0.00003 -0.00001 -0.00004 2.54496 R11 2.05952 0.00001 -0.00002 0.00003 0.00001 2.05953 R12 2.05727 -0.00001 0.00005 -0.00001 0.00005 2.05731 R13 2.04003 -0.00001 0.00003 0.00000 0.00002 2.04006 R14 2.04065 0.00000 0.00001 0.00002 0.00003 2.04068 R15 2.04053 0.00004 -0.00015 0.00009 -0.00006 2.04047 R16 2.03993 0.00002 -0.00010 0.00005 -0.00005 2.03988 A1 2.10595 0.00001 -0.00014 0.00004 -0.00011 2.10584 A2 2.12980 -0.00001 0.00016 -0.00002 0.00013 2.12993 A3 2.04744 0.00000 -0.00001 -0.00001 -0.00003 2.04741 A4 2.13024 -0.00001 0.00011 0.00004 0.00015 2.13040 A5 2.12191 -0.00001 0.00010 -0.00008 0.00002 2.12193 A6 2.03099 0.00002 -0.00021 0.00003 -0.00017 2.03082 A7 2.04227 0.00000 0.00008 0.00008 0.00016 2.04243 A8 2.09874 -0.00001 -0.00009 -0.00011 -0.00020 2.09854 A9 2.14211 0.00001 0.00001 0.00003 0.00004 2.14215 A10 2.04223 0.00001 -0.00001 0.00010 0.00008 2.04231 A11 2.14215 0.00000 0.00005 0.00000 0.00006 2.14221 A12 2.09873 -0.00001 -0.00004 -0.00010 -0.00013 2.09860 A13 2.13020 0.00000 0.00008 0.00007 0.00015 2.13035 A14 2.03109 0.00000 -0.00007 -0.00001 -0.00008 2.03101 A15 2.12186 0.00000 -0.00001 -0.00006 -0.00007 2.12179 A16 2.10610 -0.00001 0.00008 -0.00001 0.00007 2.10617 A17 2.04740 0.00000 -0.00006 0.00000 -0.00006 2.04735 A18 2.12969 0.00000 -0.00002 0.00001 -0.00001 2.12967 A19 2.15337 -0.00001 0.00015 0.00000 0.00015 2.15353 A20 2.15862 0.00000 0.00014 0.00002 0.00015 2.15877 A21 1.97118 0.00001 -0.00028 -0.00002 -0.00031 1.97088 A22 2.15850 0.00001 -0.00021 0.00000 -0.00021 2.15829 A23 2.15326 0.00000 -0.00023 -0.00004 -0.00027 2.15299 A24 1.97142 -0.00001 0.00044 0.00004 0.00048 1.97190 D1 0.00794 -0.00001 0.00050 -0.00030 0.00020 0.00814 D2 3.13981 0.00000 0.00067 -0.00003 0.00064 3.14045 D3 -3.13289 0.00000 0.00016 -0.00014 0.00002 -3.13287 D4 -0.00102 0.00000 0.00033 0.00013 0.00046 -0.00055 D5 0.04530 0.00000 -0.00025 -0.00047 -0.00072 0.04458 D6 -3.09717 0.00000 -0.00017 -0.00078 -0.00095 -3.09812 D7 -3.09702 -0.00001 0.00007 -0.00062 -0.00055 -3.09757 D8 0.04369 -0.00001 0.00016 -0.00093 -0.00077 0.04292 D9 -0.10691 0.00002 0.00047 0.00185 0.00232 -0.10459 D10 3.02274 0.00001 0.00094 0.00181 0.00275 3.02549 D11 3.04392 0.00002 0.00031 0.00159 0.00191 3.04583 D12 -0.10961 0.00001 0.00078 0.00155 0.00233 -0.10727 D13 0.15083 -0.00002 -0.00163 -0.00258 -0.00422 0.14661 D14 -2.97800 -0.00002 -0.00219 -0.00289 -0.00508 -2.98308 D15 -2.97850 -0.00001 -0.00211 -0.00254 -0.00465 -2.98316 D16 0.17585 -0.00001 -0.00267 -0.00285 -0.00552 0.17034 D17 0.01328 0.00002 -0.00063 0.00008 -0.00055 0.01274 D18 -3.12365 0.00000 -0.00062 -0.00010 -0.00072 -3.12438 D19 -3.14095 0.00001 -0.00013 0.00004 -0.00010 -3.14104 D20 0.00530 -0.00001 -0.00012 -0.00015 -0.00027 0.00503 D21 -0.10668 0.00001 0.00196 0.00197 0.00392 -0.10276 D22 3.04401 0.00001 0.00166 0.00213 0.00379 3.04780 D23 3.02248 0.00001 0.00250 0.00226 0.00476 3.02724 D24 -0.11001 0.00001 0.00220 0.00243 0.00463 -0.10538 D25 0.00447 0.00001 -0.00093 0.00014 -0.00079 0.00368 D26 -3.14141 0.00001 -0.00082 0.00021 -0.00060 3.14117 D27 -3.12396 0.00000 -0.00151 -0.00018 -0.00168 -3.12564 D28 0.01335 0.00001 -0.00139 -0.00010 -0.00149 0.01185 D29 0.00771 0.00000 -0.00103 -0.00042 -0.00145 0.00626 D30 -3.13296 0.00000 -0.00112 -0.00010 -0.00121 -3.13417 D31 3.13972 0.00000 -0.00072 -0.00059 -0.00131 3.13841 D32 -0.00094 0.00000 -0.00080 -0.00027 -0.00107 -0.00201 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.011609 0.001800 NO RMS Displacement 0.003318 0.001200 NO Predicted change in Energy=-3.408219D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554515 -1.211712 -0.282160 2 6 0 -1.448313 -1.368340 0.469831 3 6 0 -0.661206 -0.219772 0.952086 4 6 0 -1.059293 1.126459 0.460491 5 6 0 -2.313620 1.214553 -0.307745 6 6 0 -3.014411 0.119858 -0.660206 7 1 0 0.654795 -1.380787 2.171175 8 1 0 -3.140155 -2.060208 -0.631516 9 1 0 -1.091841 -2.356025 0.761842 10 6 0 0.356631 -0.408830 1.808096 11 6 0 -0.321488 2.227450 0.679810 12 1 0 -2.642175 2.216068 -0.584891 13 1 0 -3.937516 0.185269 -1.233643 14 1 0 0.612178 2.223983 1.222169 15 1 0 -0.600586 3.208873 0.327478 16 1 0 0.959444 0.392773 2.208339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346739 0.000000 3 C 2.468183 1.473539 0.000000 4 C 2.873023 2.524964 1.487439 0.000000 5 C 2.438329 2.832794 2.524863 1.473528 0.000000 6 C 1.458595 2.438110 2.872700 2.468136 1.346735 7 H 4.043156 2.705142 2.136819 3.485803 4.657502 8 H 1.088562 2.134004 3.469897 3.959458 3.392941 9 H 2.130448 1.089892 2.187514 3.495650 3.922473 10 C 3.672678 2.443243 1.343313 2.485556 3.773910 11 C 4.211844 3.774061 2.485646 1.343368 2.443320 12 H 3.442238 3.922464 3.495690 2.187598 1.089857 13 H 2.183933 3.392883 3.959251 3.469884 2.133952 14 H 4.908661 4.209088 2.768824 2.139749 3.452518 15 H 4.871455 4.657230 3.485601 2.136482 2.704682 16 H 4.596179 3.452712 2.140067 2.769217 4.209388 6 7 8 9 10 6 C 0.000000 7 H 4.871522 0.000000 8 H 2.183877 4.766375 0.000000 9 H 3.442164 2.447048 2.494904 0.000000 10 C 4.211407 1.079551 4.572337 2.642780 0.000000 11 C 3.672795 4.024510 5.296080 4.648486 2.946667 12 H 2.130336 5.603863 4.305426 5.012111 4.648581 13 H 1.088683 5.927448 2.457744 4.305578 5.295736 14 H 4.595958 3.727841 5.989193 4.908366 2.709302 15 H 4.042783 5.102959 5.927250 5.603401 4.024459 16 H 4.908620 1.799918 5.557751 3.722366 1.079882 11 12 13 14 15 11 C 0.000000 12 H 2.642950 0.000000 13 H 4.572468 2.494581 0.000000 14 H 1.079768 3.722410 5.557614 0.000000 15 H 1.079456 2.446664 4.765961 1.800355 0.000000 16 H 2.709839 4.908991 5.989199 2.108662 3.728505 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 1.846710 -0.727039 0.055771 2 6 0 0.688598 -1.413848 0.083628 3 6 0 -0.620626 -0.743706 -0.006709 4 6 0 -0.620856 0.743671 0.006887 5 6 0 0.688276 1.414052 -0.082816 6 6 0 1.846412 0.727232 -0.056460 7 1 0 -1.758462 -2.548827 -0.120118 8 1 0 2.813844 -1.223194 0.114514 9 1 0 0.671316 -2.500482 0.166045 10 6 0 -1.746351 -1.469395 -0.109695 11 6 0 -1.746848 1.469115 0.109416 12 1 0 0.671090 2.500795 -0.163333 13 1 0 2.813464 1.223720 -0.115956 14 1 0 -2.732393 1.035916 0.192721 15 1 0 -1.758570 2.548448 0.120648 16 1 0 -2.732173 -1.036862 -0.194638 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2118009 2.3561145 1.3643659 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 186.6811454938 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\Xylylene_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000043 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872965611478E-01 A.U. after 9 cycles NFock= 8 Conv=0.96D-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 0.000010385 0.000083624 -0.000005187 2 6 0.000027760 -0.000013522 0.000051976 3 6 0.000036590 0.000002290 -0.000036243 4 6 -0.000013988 0.000013764 0.000024073 5 6 0.000054160 0.000008478 -0.000018881 6 6 -0.000044652 -0.000043466 -0.000017282 7 1 -0.000012952 -0.000001310 -0.000029568 8 1 -0.000013250 -0.000032910 -0.000002902 9 1 -0.000032207 -0.000008567 0.000010049 10 6 0.000019881 -0.000018028 0.000035858 11 6 -0.000094795 -0.000100708 -0.000021115 12 1 -0.000017850 0.000012120 0.000003748 13 1 0.000021797 -0.000000304 -0.000007065 14 1 0.000061831 0.000032466 -0.000000551 15 1 0.000008573 0.000050381 0.000028947 16 1 -0.000011284 0.000015691 -0.000015857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100708 RMS 0.000034462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053084 RMS 0.000018434 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.90D-07 DEPred=-3.41D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.44D-02 DXMaxT set to 3.04D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00115 0.01499 0.01690 0.01878 0.02019 Eigenvalues --- 0.02084 0.02161 0.02429 0.02534 0.02814 Eigenvalues --- 0.02843 0.03985 0.04394 0.15988 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.18368 0.22251 0.22865 0.24540 0.24979 Eigenvalues --- 0.25002 0.33048 0.34129 0.34792 0.34801 Eigenvalues --- 0.34952 0.35077 0.35142 0.35825 0.35925 Eigenvalues --- 0.36032 0.36522 0.37640 0.53089 0.55201 Eigenvalues --- 0.56606 0.57068 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.92593434D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.32569 -1.37949 -0.07188 0.11881 0.00687 Iteration 1 RMS(Cart)= 0.00658683 RMS(Int)= 0.00001052 Iteration 2 RMS(Cart)= 0.00001764 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54497 0.00002 -0.00004 0.00001 -0.00002 2.54495 R2 2.75635 -0.00002 0.00000 -0.00003 -0.00002 2.75632 R3 2.05708 0.00003 -0.00009 0.00004 -0.00005 2.05703 R4 2.78458 -0.00001 0.00004 -0.00004 0.00000 2.78458 R5 2.05960 0.00000 0.00006 0.00001 0.00006 2.05966 R6 2.81085 0.00001 -0.00002 -0.00003 -0.00005 2.81080 R7 2.53849 -0.00001 0.00000 0.00003 0.00002 2.53852 R8 2.78456 0.00000 0.00000 -0.00001 -0.00002 2.78455 R9 2.53860 -0.00003 0.00009 0.00003 0.00012 2.53872 R10 2.54496 0.00002 -0.00004 0.00002 -0.00002 2.54494 R11 2.05953 0.00002 0.00003 0.00003 0.00005 2.05959 R12 2.05731 -0.00001 0.00005 -0.00001 0.00004 2.05735 R13 2.04006 -0.00001 0.00002 -0.00001 0.00001 2.04007 R14 2.04068 0.00000 0.00003 0.00001 0.00004 2.04072 R15 2.04047 0.00005 -0.00004 0.00005 0.00001 2.04047 R16 2.03988 0.00003 -0.00004 0.00003 -0.00001 2.03986 A1 2.10584 0.00003 -0.00010 0.00005 -0.00005 2.10579 A2 2.12993 -0.00002 0.00014 -0.00006 0.00008 2.13001 A3 2.04741 0.00000 -0.00004 0.00001 -0.00003 2.04738 A4 2.13040 -0.00001 0.00018 0.00006 0.00023 2.13063 A5 2.12193 -0.00002 0.00000 -0.00008 -0.00008 2.12186 A6 2.03082 0.00003 -0.00017 0.00002 -0.00015 2.03067 A7 2.04243 0.00000 0.00020 0.00012 0.00030 2.04273 A8 2.09854 -0.00001 -0.00025 -0.00011 -0.00035 2.09819 A9 2.14215 0.00001 0.00006 0.00000 0.00006 2.14221 A10 2.04231 0.00001 0.00012 0.00013 0.00024 2.04255 A11 2.14221 0.00000 0.00006 -0.00003 0.00004 2.14225 A12 2.09860 -0.00001 -0.00017 -0.00009 -0.00026 2.09834 A13 2.13035 0.00000 0.00019 0.00008 0.00026 2.13061 A14 2.03101 0.00001 -0.00009 -0.00001 -0.00010 2.03091 A15 2.12179 -0.00001 -0.00009 -0.00007 -0.00016 2.12164 A16 2.10617 -0.00002 0.00007 -0.00002 0.00005 2.10621 A17 2.04735 0.00001 -0.00006 0.00003 -0.00004 2.04731 A18 2.12967 0.00001 -0.00001 0.00000 -0.00001 2.12966 A19 2.15353 -0.00002 0.00016 -0.00003 0.00014 2.15366 A20 2.15877 -0.00002 0.00017 -0.00003 0.00014 2.15891 A21 1.97088 0.00003 -0.00033 0.00005 -0.00028 1.97060 A22 2.15829 0.00002 -0.00022 0.00004 -0.00018 2.15812 A23 2.15299 0.00003 -0.00030 0.00006 -0.00025 2.15274 A24 1.97190 -0.00005 0.00053 -0.00010 0.00042 1.97233 D1 0.00814 -0.00001 0.00011 0.00017 0.00028 0.00842 D2 3.14045 -0.00001 0.00069 0.00015 0.00084 3.14130 D3 -3.13287 -0.00001 -0.00003 -0.00010 -0.00013 -3.13300 D4 -0.00055 -0.00001 0.00055 -0.00012 0.00044 -0.00012 D5 0.04458 -0.00001 -0.00097 -0.00129 -0.00226 0.04232 D6 -3.09812 -0.00001 -0.00113 -0.00103 -0.00216 -3.10028 D7 -3.09757 -0.00001 -0.00084 -0.00103 -0.00187 -3.09944 D8 0.04292 -0.00001 -0.00099 -0.00078 -0.00177 0.04115 D9 -0.10459 0.00003 0.00317 0.00216 0.00533 -0.09926 D10 3.02549 0.00001 0.00338 0.00272 0.00610 3.03160 D11 3.04583 0.00003 0.00261 0.00218 0.00479 3.05061 D12 -0.10727 0.00001 0.00283 0.00273 0.00556 -0.10171 D13 0.14661 -0.00003 -0.00545 -0.00333 -0.00877 0.13784 D14 -2.98308 -0.00002 -0.00644 -0.00357 -0.01001 -2.99308 D15 -2.98316 -0.00001 -0.00567 -0.00390 -0.00957 -2.99273 D16 0.17034 -0.00001 -0.00666 -0.00414 -0.01080 0.15954 D17 0.01274 0.00002 -0.00025 -0.00053 -0.00078 0.01196 D18 -3.12438 0.00000 -0.00085 -0.00036 -0.00121 -3.12559 D19 -3.14104 0.00001 -0.00002 0.00007 0.00004 -3.14100 D20 0.00503 -0.00001 -0.00062 0.00023 -0.00039 0.00464 D21 -0.10276 0.00001 0.00488 0.00240 0.00728 -0.09548 D22 3.04780 0.00000 0.00462 0.00203 0.00665 3.05446 D23 3.02724 0.00001 0.00585 0.00264 0.00848 3.03573 D24 -0.10538 0.00000 0.00559 0.00226 0.00786 -0.09752 D25 0.00368 0.00002 -0.00088 0.00023 -0.00065 0.00303 D26 3.14117 0.00002 -0.00052 0.00023 -0.00029 3.14088 D27 -3.12564 0.00002 -0.00190 -0.00002 -0.00193 -3.12757 D28 0.01185 0.00003 -0.00154 -0.00002 -0.00156 0.01029 D29 0.00626 0.00001 -0.00166 -0.00008 -0.00174 0.00451 D30 -3.13417 0.00001 -0.00150 -0.00035 -0.00185 -3.13602 D31 3.13841 0.00002 -0.00139 0.00031 -0.00108 3.13733 D32 -0.00201 0.00001 -0.00123 0.00004 -0.00119 -0.00320 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.021042 0.001800 NO RMS Displacement 0.006587 0.001200 NO Predicted change in Energy=-4.445977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556764 -1.211678 -0.279296 2 6 0 -1.451030 -1.368118 0.473400 3 6 0 -0.660931 -0.219848 0.951450 4 6 0 -1.059433 1.126476 0.460526 5 6 0 -2.310834 1.214001 -0.312515 6 6 0 -3.013093 0.119552 -0.662775 7 1 0 0.659272 -1.381671 2.165383 8 1 0 -3.144430 -2.060004 -0.625566 9 1 0 -1.096773 -2.355631 0.768793 10 6 0 0.360675 -0.409649 1.802813 11 6 0 -0.325121 2.228692 0.685729 12 1 0 -2.636379 2.215130 -0.594674 13 1 0 -3.934910 0.184915 -1.238323 14 1 0 0.605504 2.226095 1.233304 15 1 0 -0.604677 3.210046 0.333593 16 1 0 0.966854 0.391303 2.199316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346727 0.000000 3 C 2.468329 1.473537 0.000000 4 C 2.873378 2.525176 1.487413 0.000000 5 C 2.438340 2.832713 2.525017 1.473519 0.000000 6 C 1.458583 2.438051 2.872904 2.468296 1.346725 7 H 4.043297 2.704878 2.136914 3.485870 4.658222 8 H 1.088536 2.134019 3.470003 3.959856 3.392932 9 H 2.130421 1.089925 2.187439 3.495925 3.922428 10 C 3.672858 2.443006 1.343325 2.485583 3.774628 11 C 4.212796 3.774890 2.485703 1.343432 2.443183 12 H 3.442211 3.922435 3.495999 2.187549 1.089886 13 H 2.183916 3.392870 3.959531 3.470014 2.133955 14 H 4.909805 4.210125 2.768743 2.139711 3.452379 15 H 4.872158 4.657837 3.485553 2.136394 2.704186 16 H 4.596624 3.452609 2.140177 2.769424 4.210625 6 7 8 9 10 6 C 0.000000 7 H 4.872208 0.000000 8 H 2.183826 4.766307 0.000000 9 H 3.442121 2.445967 2.494902 0.000000 10 C 4.212065 1.079557 4.572358 2.642006 0.000000 11 C 3.673163 4.024068 5.297255 4.649555 2.946020 12 H 2.130258 5.605016 4.305327 5.012114 4.649703 13 H 1.088704 5.928400 2.457639 4.305568 5.296610 14 H 4.596399 3.726613 5.990663 4.909759 2.707662 15 H 4.042817 5.102636 5.928217 5.604312 4.024016 16 H 4.909724 1.799777 5.558014 3.721639 1.079904 11 12 13 14 15 11 C 0.000000 12 H 2.642258 0.000000 13 H 4.572699 2.494442 0.000000 14 H 1.079772 3.721750 5.557942 0.000000 15 H 1.079448 2.445271 4.765794 1.800604 0.000000 16 H 2.708531 4.910805 5.990597 2.104808 3.727726 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 1.847072 -0.727193 0.052062 2 6 0 0.688966 -1.414025 0.078962 3 6 0 -0.620515 -0.743707 -0.006166 4 6 0 -0.620897 0.743650 0.006796 5 6 0 0.688426 1.414382 -0.077168 6 6 0 1.846609 0.727564 -0.053523 7 1 0 -1.758694 -2.549120 -0.113108 8 1 0 2.814283 -1.223567 0.107083 9 1 0 0.671812 -2.501001 0.157231 10 6 0 -1.746601 -1.469675 -0.103237 11 6 0 -1.747530 1.469155 0.102459 12 1 0 0.671357 2.501580 -0.151730 13 1 0 2.813647 1.224422 -0.110493 14 1 0 -2.733512 1.035805 0.179620 15 1 0 -1.759046 2.548486 0.113398 16 1 0 -2.733031 -1.037511 -0.183118 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2125422 2.3560678 1.3638578 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 186.6795499321 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\Xylylene_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000001 -0.000040 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872957572391E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-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 0.000012235 0.000119203 -0.000008968 2 6 0.000034843 -0.000024774 0.000063584 3 6 0.000039309 -0.000012255 -0.000048480 4 6 -0.000013396 0.000037718 0.000027929 5 6 0.000061000 0.000019501 -0.000024216 6 6 -0.000061323 -0.000062061 -0.000008746 7 1 -0.000027723 -0.000004442 -0.000035434 8 1 -0.000015371 -0.000046558 -0.000004240 9 1 -0.000046580 -0.000004516 0.000013199 10 6 0.000062283 -0.000019242 0.000055867 11 6 -0.000129731 -0.000154027 -0.000038134 12 1 -0.000029367 0.000009146 0.000022866 13 1 0.000042790 0.000000235 -0.000024846 14 1 0.000069045 0.000055647 -0.000016605 15 1 0.000029064 0.000063768 0.000046769 16 1 -0.000027078 0.000022657 -0.000020547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154027 RMS 0.000049191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088951 RMS 0.000025820 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.04D-07 DEPred=-4.45D-07 R= 1.81D+00 Trust test= 1.81D+00 RLast= 2.78D-02 DXMaxT set to 3.04D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00050 0.01521 0.01703 0.01893 0.02018 Eigenvalues --- 0.02091 0.02179 0.02418 0.02605 0.02812 Eigenvalues --- 0.02853 0.03880 0.04625 0.15977 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16008 0.16020 Eigenvalues --- 0.19357 0.22234 0.22824 0.24602 0.24953 Eigenvalues --- 0.25037 0.33193 0.34125 0.34758 0.34801 Eigenvalues --- 0.34941 0.35054 0.35289 0.35632 0.35908 Eigenvalues --- 0.36012 0.36306 0.37035 0.53090 0.55119 Eigenvalues --- 0.56615 0.57197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.36355095D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.70916 -4.93886 -0.38339 1.63100 -0.01791 Iteration 1 RMS(Cart)= 0.01922726 RMS(Int)= 0.00008420 Iteration 2 RMS(Cart)= 0.00014633 RMS(Int)= 0.00002065 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54495 0.00002 0.00001 0.00001 0.00003 2.54497 R2 2.75632 -0.00004 -0.00023 -0.00004 -0.00025 2.75607 R3 2.05703 0.00005 0.00016 -0.00003 0.00012 2.05716 R4 2.78458 -0.00001 -0.00007 0.00000 -0.00008 2.78450 R5 2.05966 -0.00001 0.00011 -0.00002 0.00009 2.05975 R6 2.81080 0.00002 -0.00007 0.00006 -0.00003 2.81078 R7 2.53852 0.00001 0.00013 0.00006 0.00019 2.53870 R8 2.78455 0.00000 -0.00011 0.00000 -0.00012 2.78443 R9 2.53872 -0.00005 0.00012 0.00003 0.00015 2.53887 R10 2.54494 0.00003 0.00003 -0.00001 0.00003 2.54497 R11 2.05959 0.00001 0.00021 -0.00005 0.00016 2.05974 R12 2.05735 -0.00002 -0.00003 0.00001 -0.00002 2.05733 R13 2.04007 -0.00002 -0.00005 0.00001 -0.00004 2.04003 R14 2.04072 -0.00001 0.00009 -0.00003 0.00007 2.04079 R15 2.04047 0.00005 0.00037 -0.00015 0.00021 2.04069 R16 2.03986 0.00004 0.00020 -0.00011 0.00009 2.03995 A1 2.10579 0.00004 0.00024 -0.00004 0.00018 2.10597 A2 2.13001 -0.00004 -0.00021 0.00000 -0.00020 2.12981 A3 2.04738 0.00000 -0.00002 0.00003 0.00002 2.04740 A4 2.13063 -0.00002 0.00041 0.00014 0.00050 2.13113 A5 2.12186 -0.00002 -0.00051 -0.00001 -0.00050 2.12136 A6 2.03067 0.00004 0.00010 -0.00012 0.00001 2.03068 A7 2.04273 -0.00001 0.00071 0.00010 0.00072 2.04345 A8 2.09819 0.00000 -0.00082 -0.00006 -0.00084 2.09736 A9 2.14221 0.00001 0.00012 -0.00004 0.00013 2.14234 A10 2.04255 0.00002 0.00077 0.00009 0.00077 2.04332 A11 2.14225 -0.00001 -0.00004 0.00004 0.00004 2.14229 A12 2.09834 -0.00001 -0.00071 -0.00012 -0.00079 2.09755 A13 2.13061 -0.00001 0.00057 0.00007 0.00060 2.13120 A14 2.03091 0.00001 -0.00010 -0.00005 -0.00013 2.03078 A15 2.12164 -0.00001 -0.00046 -0.00002 -0.00046 2.12117 A16 2.10621 -0.00002 -0.00009 0.00005 -0.00005 2.10616 A17 2.04731 0.00001 0.00007 0.00001 0.00008 2.04739 A18 2.12966 0.00000 0.00002 -0.00006 -0.00003 2.12963 A19 2.15366 -0.00003 -0.00001 -0.00002 -0.00003 2.15364 A20 2.15891 -0.00003 0.00002 -0.00003 -0.00001 2.15891 A21 1.97060 0.00006 -0.00001 0.00005 0.00004 1.97064 A22 2.15812 0.00004 0.00005 0.00005 0.00010 2.15822 A23 2.15274 0.00005 -0.00001 0.00010 0.00008 2.15282 A24 1.97233 -0.00009 -0.00004 -0.00015 -0.00018 1.97214 D1 0.00842 -0.00002 -0.00037 -0.00074 -0.00112 0.00730 D2 3.14130 -0.00001 0.00063 0.00002 0.00064 -3.14125 D3 -3.13300 -0.00001 -0.00085 -0.00048 -0.00134 -3.13434 D4 -0.00012 -0.00001 0.00014 0.00028 0.00042 0.00030 D5 0.04232 -0.00001 -0.00669 -0.00118 -0.00787 0.03445 D6 -3.10028 -0.00001 -0.00661 -0.00114 -0.00775 -3.10803 D7 -3.09944 -0.00001 -0.00623 -0.00143 -0.00766 -3.10710 D8 0.04115 -0.00002 -0.00615 -0.00139 -0.00754 0.03361 D9 -0.09926 0.00004 0.01533 0.00312 0.01845 -0.08081 D10 3.03160 0.00002 0.01676 0.00338 0.02014 3.05174 D11 3.05061 0.00003 0.01439 0.00240 0.01679 3.06740 D12 -0.10171 0.00001 0.01582 0.00266 0.01848 -0.08324 D13 0.13784 -0.00003 -0.02290 -0.00358 -0.02648 0.11136 D14 -2.99308 -0.00002 -0.02519 -0.00371 -0.02889 -3.02198 D15 -2.99273 -0.00001 -0.02436 -0.00384 -0.02821 -3.02093 D16 0.15954 0.00000 -0.02665 -0.00397 -0.03063 0.12891 D17 0.01196 0.00002 -0.00095 -0.00075 -0.00170 0.01026 D18 -3.12559 0.00001 -0.00227 -0.00042 -0.00269 -3.12828 D19 -3.14100 0.00000 0.00057 -0.00048 0.00009 -3.14091 D20 0.00464 -0.00001 -0.00075 -0.00014 -0.00089 0.00374 D21 -0.09548 0.00000 0.01718 0.00189 0.01907 -0.07641 D22 3.05446 0.00000 0.01598 0.00172 0.01770 3.07216 D23 3.03573 -0.00001 0.01942 0.00201 0.02143 3.05715 D24 -0.09752 -0.00001 0.01821 0.00184 0.02006 -0.07746 D25 0.00303 0.00003 0.00062 -0.00059 0.00002 0.00305 D26 3.14088 0.00003 0.00144 -0.00053 0.00091 -3.14139 D27 -3.12757 0.00004 -0.00175 -0.00073 -0.00247 -3.13004 D28 0.01029 0.00003 -0.00093 -0.00066 -0.00159 0.00871 D29 0.00451 0.00002 -0.00229 0.00053 -0.00176 0.00276 D30 -3.13602 0.00002 -0.00237 0.00049 -0.00188 -3.13791 D31 3.13733 0.00002 -0.00103 0.00071 -0.00032 3.13702 D32 -0.00320 0.00003 -0.00110 0.00066 -0.00044 -0.00365 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.055325 0.001800 NO RMS Displacement 0.019228 0.001200 NO Predicted change in Energy=-9.869202D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.562874 -1.211292 -0.271334 2 6 0 -1.459530 -1.367322 0.484970 3 6 0 -0.660141 -0.220160 0.949921 4 6 0 -1.060359 1.126508 0.461382 5 6 0 -2.303324 1.212457 -0.325210 6 6 0 -3.008517 0.118555 -0.671316 7 1 0 0.672771 -1.384464 2.147577 8 1 0 -3.156298 -2.059310 -0.608629 9 1 0 -1.113403 -2.354278 0.791820 10 6 0 0.372897 -0.412101 1.787045 11 6 0 -0.335914 2.231952 0.702626 12 1 0 -2.621143 2.212479 -0.620134 13 1 0 -3.924945 0.183513 -1.255431 14 1 0 0.587451 2.232011 1.262581 15 1 0 -0.617193 3.213788 0.353072 16 1 0 0.988452 0.387275 2.172218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346741 0.000000 3 C 2.468644 1.473493 0.000000 4 C 2.873976 2.525684 1.487400 0.000000 5 C 2.438203 2.832603 2.525550 1.473458 0.000000 6 C 1.458450 2.438070 2.873674 2.468662 1.346740 7 H 4.043578 2.703935 2.136970 3.485968 4.660024 8 H 1.088602 2.133970 3.470209 3.960722 3.392986 9 H 2.130183 1.089974 2.187442 3.496838 3.922406 10 C 3.673471 2.442465 1.343423 2.485744 3.776635 11 C 4.214723 3.776859 2.485786 1.343513 2.442646 12 H 3.441986 3.922445 3.496903 2.187477 1.089969 13 H 2.183842 3.392986 3.960489 3.470236 2.133938 14 H 4.912615 4.213076 2.769004 2.139938 3.452123 15 H 4.874105 4.659774 3.485695 2.136554 2.703411 16 H 4.597639 3.452250 2.140291 2.769666 4.213533 6 7 8 9 10 6 C 0.000000 7 H 4.874126 0.000000 8 H 2.183773 4.765906 0.000000 9 H 3.441965 2.443161 2.494330 0.000000 10 C 4.214154 1.079536 4.572502 2.640382 0.000000 11 C 3.673822 4.022909 5.299895 4.652521 2.944383 12 H 2.130069 5.607860 4.305195 5.012201 4.652656 13 H 1.088692 5.931105 2.457524 4.305390 5.299326 14 H 4.597569 3.724162 5.994374 4.914119 2.704149 15 H 4.043299 5.101782 5.931061 5.607324 4.022888 16 H 4.912601 1.799811 5.558583 3.720135 1.079939 11 12 13 14 15 11 C 0.000000 12 H 2.640520 0.000000 13 H 4.572881 2.494034 0.000000 14 H 1.079886 3.720225 5.558637 0.000000 15 H 1.079494 2.442450 4.765613 1.800628 0.000000 16 H 2.704899 4.915056 5.994311 2.095541 3.725126 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 1.847684 -0.727827 0.041800 2 6 0 0.689528 -1.414766 0.064117 3 6 0 -0.620470 -0.743686 -0.004726 4 6 0 -0.620739 0.743677 0.005776 5 6 0 0.689137 1.415031 -0.061935 6 6 0 1.847380 0.728119 -0.043623 7 1 0 -1.759849 -2.549488 -0.091517 8 1 0 2.814958 -1.225299 0.086048 9 1 0 0.672980 -2.502740 0.128010 10 6 0 -1.747832 -1.470047 -0.083711 11 6 0 -1.748617 1.469634 0.082613 12 1 0 0.672626 2.503261 -0.121214 13 1 0 2.814486 1.225887 -0.090333 14 1 0 -2.735939 1.036686 0.145091 15 1 0 -1.760177 2.549036 0.090772 16 1 0 -2.735511 -1.038154 -0.148724 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2143396 2.3560195 1.3625538 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 186.6749221511 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\Xylylene_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000000 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872933080519E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 -0.000000506 0.000071109 -0.000002401 2 6 0.000017210 -0.000021396 0.000014949 3 6 0.000039602 -0.000034261 -0.000016295 4 6 0.000007153 0.000054457 0.000038383 5 6 0.000020717 0.000025175 -0.000045560 6 6 -0.000030840 -0.000043436 0.000011796 7 1 -0.000029923 -0.000005583 -0.000019722 8 1 -0.000004942 -0.000026909 -0.000000245 9 1 -0.000038689 0.000007097 0.000021854 10 6 0.000062036 0.000006047 0.000027701 11 6 -0.000086757 -0.000124534 -0.000024966 12 1 -0.000029774 -0.000002816 0.000045861 13 1 0.000040703 0.000000503 -0.000036287 14 1 0.000020190 0.000049356 -0.000028164 15 1 0.000042035 0.000031631 0.000035223 16 1 -0.000028214 0.000013560 -0.000022126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124534 RMS 0.000037400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078669 RMS 0.000020907 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 1 2 3 4 5 6 7 8 DE= -2.45D-06 DEPred=-9.87D-07 R= 2.48D+00 TightC=F SS= 1.41D+00 RLast= 8.03D-02 DXNew= 5.1072D-01 2.4093D-01 Trust test= 2.48D+00 RLast= 8.03D-02 DXMaxT set to 3.04D-01 ITU= 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00022 0.01552 0.01708 0.01895 0.02022 Eigenvalues --- 0.02094 0.02191 0.02416 0.02664 0.02799 Eigenvalues --- 0.02856 0.03533 0.04450 0.15934 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16034 Eigenvalues --- 0.17923 0.21907 0.22407 0.24411 0.24998 Eigenvalues --- 0.25187 0.33323 0.34142 0.34592 0.34801 Eigenvalues --- 0.34875 0.34979 0.35262 0.35485 0.35899 Eigenvalues --- 0.35999 0.36139 0.36692 0.53095 0.54905 Eigenvalues --- 0.56589 0.57257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.17394353D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.63186 -6.93622 4.46059 1.98515 -2.14139 Iteration 1 RMS(Cart)= 0.02909921 RMS(Int)= 0.00019284 Iteration 2 RMS(Cart)= 0.00033410 RMS(Int)= 0.00004685 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54497 0.00001 0.00010 -0.00008 0.00004 2.54501 R2 2.75607 -0.00002 -0.00039 0.00000 -0.00034 2.75573 R3 2.05716 0.00002 0.00022 -0.00006 0.00015 2.05731 R4 2.78450 0.00000 -0.00017 0.00007 -0.00012 2.78438 R5 2.05975 -0.00001 0.00007 0.00001 0.00007 2.05982 R6 2.81078 0.00002 0.00003 -0.00004 -0.00006 2.81072 R7 2.53870 -0.00001 0.00031 -0.00009 0.00022 2.53892 R8 2.78443 0.00001 -0.00017 0.00009 -0.00009 2.78434 R9 2.53887 -0.00005 0.00018 -0.00010 0.00008 2.53895 R10 2.54497 0.00001 0.00008 -0.00004 0.00006 2.54503 R11 2.05974 -0.00001 0.00015 -0.00003 0.00012 2.05986 R12 2.05733 -0.00001 -0.00006 0.00002 -0.00004 2.05729 R13 2.04003 -0.00001 -0.00007 0.00001 -0.00007 2.03996 R14 2.04079 -0.00001 0.00004 -0.00002 0.00002 2.04080 R15 2.04069 0.00000 0.00017 -0.00005 0.00012 2.04081 R16 2.03995 0.00001 0.00003 -0.00001 0.00001 2.03996 A1 2.10597 0.00002 0.00028 -0.00004 0.00019 2.10616 A2 2.12981 -0.00002 -0.00039 0.00003 -0.00033 2.12948 A3 2.04740 0.00000 0.00011 0.00001 0.00014 2.04754 A4 2.13113 -0.00001 0.00069 0.00005 0.00063 2.13176 A5 2.12136 -0.00001 -0.00070 0.00001 -0.00063 2.12073 A6 2.03068 0.00002 0.00003 -0.00007 0.00002 2.03069 A7 2.04345 -0.00001 0.00091 0.00005 0.00077 2.04422 A8 2.09736 0.00002 -0.00104 0.00011 -0.00084 2.09652 A9 2.14234 -0.00002 0.00015 -0.00015 0.00009 2.14243 A10 2.04332 0.00001 0.00103 0.00003 0.00088 2.04420 A11 2.14229 -0.00001 0.00009 -0.00010 0.00008 2.14237 A12 2.09755 0.00000 -0.00110 0.00006 -0.00095 2.09660 A13 2.13120 -0.00001 0.00075 -0.00002 0.00062 2.13183 A14 2.03078 0.00001 -0.00014 -0.00002 -0.00010 2.03068 A15 2.12117 0.00000 -0.00060 0.00004 -0.00050 2.12067 A16 2.10616 0.00000 -0.00008 0.00008 -0.00004 2.10612 A17 2.04739 0.00001 0.00019 -0.00004 0.00017 2.04756 A18 2.12963 0.00000 -0.00011 -0.00004 -0.00012 2.12950 A19 2.15364 -0.00002 -0.00020 0.00001 -0.00019 2.15345 A20 2.15891 -0.00002 -0.00018 -0.00001 -0.00020 2.15871 A21 1.97064 0.00005 0.00039 0.00000 0.00039 1.97103 A22 2.15822 0.00003 0.00039 -0.00004 0.00035 2.15857 A23 2.15282 0.00005 0.00048 -0.00002 0.00046 2.15329 A24 1.97214 -0.00008 -0.00087 0.00005 -0.00081 1.97133 D1 0.00730 -0.00001 -0.00255 -0.00010 -0.00265 0.00465 D2 -3.14125 -0.00001 0.00045 -0.00092 -0.00047 3.14147 D3 -3.13434 -0.00001 -0.00248 0.00014 -0.00235 -3.13668 D4 0.00030 -0.00001 0.00051 -0.00068 -0.00017 0.00013 D5 0.03445 -0.00001 -0.01216 -0.00057 -0.01273 0.02173 D6 -3.10803 -0.00002 -0.01158 -0.00096 -0.01253 -3.12056 D7 -3.10710 -0.00001 -0.01222 -0.00079 -0.01301 -3.12011 D8 0.03361 -0.00002 -0.01164 -0.00118 -0.01282 0.02079 D9 -0.08081 0.00003 0.02805 0.00129 0.02934 -0.05146 D10 3.05174 0.00002 0.03052 0.00185 0.03238 3.08412 D11 3.06740 0.00003 0.02521 0.00207 0.02728 3.09468 D12 -0.08324 0.00002 0.02768 0.00263 0.03031 -0.05293 D13 0.11136 -0.00002 -0.03848 -0.00179 -0.04027 0.07109 D14 -3.02198 -0.00001 -0.04133 -0.00154 -0.04286 -3.06484 D15 -3.02093 -0.00001 -0.04101 -0.00237 -0.04338 -3.06432 D16 0.12891 0.00000 -0.04386 -0.00212 -0.04598 0.08294 D17 0.01026 0.00000 -0.00296 -0.00043 -0.00339 0.00686 D18 -3.12828 0.00001 -0.00377 -0.00084 -0.00462 -3.13289 D19 -3.14091 -0.00001 -0.00034 0.00017 -0.00018 -3.14109 D20 0.00374 -0.00001 -0.00116 -0.00024 -0.00140 0.00234 D21 -0.07641 -0.00001 0.02612 0.00123 0.02735 -0.04906 D22 3.07216 -0.00001 0.02395 0.00089 0.02484 3.09700 D23 3.05715 -0.00001 0.02889 0.00098 0.02988 3.08703 D24 -0.07746 -0.00002 0.02672 0.00065 0.02737 -0.05009 D25 0.00305 0.00002 -0.00001 -0.00034 -0.00036 0.00269 D26 -3.14139 0.00001 0.00118 -0.00091 0.00027 -3.14112 D27 -3.13004 0.00003 -0.00295 -0.00008 -0.00303 -3.13307 D28 0.00871 0.00002 -0.00176 -0.00065 -0.00240 0.00630 D29 0.00276 0.00002 -0.00055 -0.00004 -0.00059 0.00217 D30 -3.13791 0.00003 -0.00116 0.00037 -0.00079 -3.13870 D31 3.13702 0.00003 0.00173 0.00031 0.00205 3.13906 D32 -0.00365 0.00003 0.00112 0.00072 0.00185 -0.00180 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.081558 0.001800 NO RMS Displacement 0.029100 0.001200 NO Predicted change in Energy=-6.805822D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.571629 -1.210411 -0.259689 2 6 0 -1.472598 -1.365671 0.503066 3 6 0 -0.659165 -0.220579 0.948135 4 6 0 -1.062135 1.126643 0.463493 5 6 0 -2.292194 1.210118 -0.343304 6 6 0 -3.000775 0.116891 -0.684716 7 1 0 0.693041 -1.388724 2.120093 8 1 0 -3.173668 -2.057671 -0.583618 9 1 0 -1.139632 -2.351232 0.828534 10 6 0 0.391332 -0.415828 1.762648 11 6 0 -0.352519 2.236443 0.727942 12 1 0 -2.599190 2.208341 -0.655514 13 1 0 -3.907945 0.180840 -1.283183 14 1 0 0.559855 2.240355 1.305740 15 1 0 -0.635743 3.218938 0.381807 16 1 0 1.020894 0.381160 2.129726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.469033 1.473430 0.000000 4 C 2.874610 2.526198 1.487370 0.000000 5 C 2.438040 2.832450 2.526162 1.473409 0.000000 6 C 1.458269 2.438061 2.874583 2.469070 1.346772 7 H 4.043912 2.702832 2.136939 3.485977 4.661967 8 H 1.088683 2.133865 3.470432 3.961675 3.393110 9 H 2.129863 1.090012 2.187427 3.497839 3.922349 10 C 3.674282 2.441923 1.343539 2.485878 3.778895 11 C 4.216713 3.778938 2.485855 1.343557 2.441977 12 H 3.441700 3.922382 3.497863 2.187416 1.090032 13 H 2.183772 3.393125 3.961627 3.470455 2.133879 14 H 4.915744 4.216465 2.769492 2.140230 3.451799 15 H 4.876300 4.661939 3.485908 2.136863 2.702772 16 H 4.598763 3.451804 2.140291 2.769673 4.216587 6 7 8 9 10 6 C 0.000000 7 H 4.876281 0.000000 8 H 2.183766 4.765394 0.000000 9 H 3.441717 2.439926 2.493522 0.000000 10 C 4.216607 1.079501 4.572727 2.638600 0.000000 11 C 3.674420 4.021581 5.302687 4.655795 2.942528 12 H 2.129855 5.610852 4.305119 5.012227 4.655856 13 H 1.088673 5.934214 2.457536 4.305148 5.302536 14 H 4.598815 3.721710 5.998491 4.919213 2.700458 15 H 4.043952 5.100770 5.934283 5.610728 4.021583 16 H 4.915765 1.800020 5.559180 3.718460 1.079947 11 12 13 14 15 11 C 0.000000 12 H 2.638613 0.000000 13 H 4.572875 2.493505 0.000000 14 H 1.079950 3.718482 5.559259 0.000000 15 H 1.079501 2.439768 4.765453 1.800203 0.000000 16 H 2.700617 4.919468 5.998461 2.085213 3.721915 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 1.848326 -0.728592 0.026805 2 6 0 0.690070 -1.415620 0.041004 3 6 0 -0.620481 -0.743669 -0.002995 4 6 0 -0.620527 0.743687 0.003521 5 6 0 0.690003 1.415677 -0.039801 6 6 0 1.848300 0.728656 -0.027748 7 1 0 -1.761280 -2.549775 -0.058386 8 1 0 2.815578 -1.227458 0.054863 9 1 0 0.674216 -2.504764 0.081501 10 6 0 -1.749405 -1.470350 -0.053610 11 6 0 -1.749602 1.470248 0.052963 12 1 0 0.674148 2.504923 -0.078038 13 1 0 2.815499 1.227524 -0.057163 14 1 0 -2.738476 1.038121 0.094010 15 1 0 -1.761428 2.549674 0.057746 16 1 0 -2.738357 -1.038475 -0.095368 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2164123 2.3559600 1.3611180 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 186.6705247030 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\Xylylene_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000001 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872911635715E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-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 -0.000004440 0.000000037 0.000010746 2 6 -0.000027419 -0.000019297 -0.000003953 3 6 0.000037243 -0.000053236 0.000017340 4 6 0.000009469 0.000060284 -0.000001291 5 6 -0.000044355 0.000005785 -0.000029985 6 6 0.000018460 0.000007945 0.000010638 7 1 -0.000007978 -0.000003917 0.000001298 8 1 0.000006001 0.000002863 -0.000006226 9 1 -0.000006174 0.000009709 0.000011501 10 6 0.000018247 0.000024981 -0.000012027 11 6 0.000008236 -0.000042197 -0.000015140 12 1 -0.000005884 -0.000008426 0.000029141 13 1 0.000012812 -0.000002668 -0.000017889 14 1 -0.000012272 0.000011108 0.000000592 15 1 0.000007327 0.000006083 0.000009821 16 1 -0.000009271 0.000000946 -0.000004566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060284 RMS 0.000019665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035879 RMS 0.000011257 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 1 2 3 4 5 6 7 8 9 DE= -2.14D-06 DEPred=-6.81D-07 R= 3.15D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 5.1072D-01 3.6452D-01 Trust test= 3.15D+00 RLast= 1.22D-01 DXMaxT set to 3.65D-01 ITU= 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00014 0.01436 0.01692 0.01844 0.02022 Eigenvalues --- 0.02098 0.02140 0.02404 0.02581 0.02784 Eigenvalues --- 0.02841 0.02907 0.04520 0.15416 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16049 Eigenvalues --- 0.16163 0.21864 0.22392 0.24387 0.25015 Eigenvalues --- 0.25227 0.33357 0.34142 0.34656 0.34802 Eigenvalues --- 0.34858 0.34971 0.35226 0.35741 0.35899 Eigenvalues --- 0.36018 0.36094 0.36623 0.53102 0.54860 Eigenvalues --- 0.56498 0.56882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.42776950D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.50997 -0.50678 -0.25337 0.65680 -0.40663 Iteration 1 RMS(Cart)= 0.01528923 RMS(Int)= 0.00006235 Iteration 2 RMS(Cart)= 0.00009259 RMS(Int)= 0.00003437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 0.00000 0.00001 -0.00001 0.00002 2.54503 R2 2.75573 0.00000 -0.00016 0.00004 -0.00009 2.75564 R3 2.05731 0.00000 0.00005 -0.00003 0.00002 2.05733 R4 2.78438 0.00001 -0.00005 0.00005 -0.00001 2.78437 R5 2.05982 -0.00001 0.00004 -0.00001 0.00003 2.05985 R6 2.81072 0.00004 -0.00003 0.00012 0.00006 2.81078 R7 2.53892 -0.00001 0.00011 -0.00003 0.00009 2.53901 R8 2.78434 0.00002 -0.00004 0.00007 0.00001 2.78435 R9 2.53895 -0.00002 0.00005 0.00000 0.00005 2.53900 R10 2.54503 -0.00001 0.00002 -0.00004 0.00000 2.54503 R11 2.05986 -0.00001 0.00005 -0.00004 0.00001 2.05988 R12 2.05729 0.00000 -0.00001 0.00001 0.00000 2.05730 R13 2.03996 0.00000 -0.00003 0.00002 -0.00001 2.03995 R14 2.04080 -0.00001 0.00001 0.00000 0.00001 2.04081 R15 2.04081 -0.00001 0.00004 -0.00002 0.00002 2.04082 R16 2.03996 0.00000 -0.00001 0.00001 0.00000 2.03996 A1 2.10616 0.00001 0.00007 0.00001 0.00004 2.10620 A2 2.12948 0.00000 -0.00014 0.00004 -0.00008 2.12941 A3 2.04754 0.00000 0.00007 -0.00005 0.00004 2.04758 A4 2.13176 0.00000 0.00033 -0.00001 0.00023 2.13199 A5 2.12073 0.00001 -0.00030 0.00008 -0.00017 2.12055 A6 2.03069 0.00000 -0.00002 -0.00007 -0.00005 2.03064 A7 2.04422 0.00000 0.00038 0.00002 0.00026 2.04448 A8 2.09652 0.00003 -0.00042 0.00011 -0.00025 2.09627 A9 2.14243 -0.00003 0.00005 -0.00012 -0.00001 2.14242 A10 2.04420 0.00000 0.00043 0.00001 0.00029 2.04449 A11 2.14237 -0.00002 0.00006 -0.00010 0.00003 2.14240 A12 2.09660 0.00002 -0.00047 0.00010 -0.00031 2.09629 A13 2.13183 -0.00001 0.00032 -0.00004 0.00019 2.13202 A14 2.03068 0.00000 -0.00006 -0.00004 -0.00006 2.03062 A15 2.12067 0.00001 -0.00025 0.00008 -0.00013 2.12054 A16 2.10612 0.00001 -0.00001 0.00007 0.00003 2.10615 A17 2.04756 -0.00001 0.00007 -0.00006 0.00003 2.04759 A18 2.12950 -0.00001 -0.00007 -0.00001 -0.00007 2.12944 A19 2.15345 0.00000 -0.00007 0.00002 -0.00004 2.15341 A20 2.15871 -0.00001 -0.00007 0.00001 -0.00006 2.15864 A21 1.97103 0.00001 0.00014 -0.00003 0.00011 1.97114 A22 2.15857 0.00001 0.00014 -0.00003 0.00011 2.15867 A23 2.15329 0.00001 0.00019 -0.00003 0.00015 2.15344 A24 1.97133 -0.00002 -0.00033 0.00007 -0.00026 1.97107 D1 0.00465 -0.00001 -0.00134 -0.00030 -0.00164 0.00301 D2 3.14147 0.00000 -0.00019 0.00012 -0.00007 3.14140 D3 -3.13668 -0.00001 -0.00116 -0.00057 -0.00173 -3.13841 D4 0.00013 -0.00001 -0.00001 -0.00015 -0.00016 -0.00003 D5 0.02173 -0.00001 -0.00624 -0.00047 -0.00672 0.01501 D6 -3.12056 -0.00001 -0.00626 -0.00014 -0.00640 -3.12696 D7 -3.12011 0.00000 -0.00642 -0.00022 -0.00663 -3.12674 D8 0.02079 0.00000 -0.00643 0.00011 -0.00632 0.01447 D9 -0.05146 0.00001 0.01464 0.00095 0.01559 -0.03588 D10 3.08412 0.00001 0.01617 0.00109 0.01726 3.10137 D11 3.09468 0.00001 0.01354 0.00055 0.01409 3.10877 D12 -0.05293 0.00001 0.01507 0.00069 0.01576 -0.03717 D13 0.07109 -0.00001 -0.02014 -0.00084 -0.02098 0.05011 D14 -3.06484 -0.00001 -0.02151 -0.00112 -0.02264 -3.08748 D15 -3.06432 0.00000 -0.02171 -0.00099 -0.02270 -3.08702 D16 0.08294 0.00000 -0.02308 -0.00127 -0.02435 0.05858 D17 0.00686 0.00000 -0.00176 -0.00030 -0.00206 0.00481 D18 -3.13289 0.00000 -0.00235 -0.00002 -0.00238 -3.13527 D19 -3.14109 -0.00001 -0.00014 -0.00015 -0.00029 -3.14138 D20 0.00234 0.00000 -0.00073 0.00013 -0.00061 0.00173 D21 -0.04906 -0.00001 0.01378 0.00013 0.01392 -0.03514 D22 3.09700 -0.00001 0.01260 0.00012 0.01273 3.10973 D23 3.08703 -0.00001 0.01512 0.00040 0.01553 3.10256 D24 -0.05009 -0.00001 0.01394 0.00040 0.01433 -0.03576 D25 0.00269 -0.00001 -0.00034 -0.00054 -0.00088 0.00181 D26 -3.14112 0.00000 -0.00003 0.00025 0.00021 -3.14090 D27 -3.13307 -0.00001 -0.00176 -0.00083 -0.00258 -3.13566 D28 0.00630 0.00000 -0.00145 -0.00004 -0.00149 0.00482 D29 0.00217 0.00002 -0.00046 0.00054 0.00008 0.00225 D30 -3.13870 0.00002 -0.00044 0.00019 -0.00025 -3.13895 D31 3.13906 0.00002 0.00078 0.00055 0.00133 3.14040 D32 -0.00180 0.00002 0.00080 0.00020 0.00101 -0.00080 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.043373 0.001800 NO RMS Displacement 0.015289 0.001200 NO Predicted change in Energy=-3.102686D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.576175 -1.209822 -0.253510 2 6 0 -1.479512 -1.364637 0.512750 3 6 0 -0.658621 -0.220804 0.947214 4 6 0 -1.062934 1.126734 0.464471 5 6 0 -2.286270 1.208869 -0.352632 6 6 0 -2.996513 0.115980 -0.691659 7 1 0 0.703482 -1.390887 2.105720 8 1 0 -3.182648 -2.056467 -0.570746 9 1 0 -1.153305 -2.349216 0.847943 10 6 0 0.400908 -0.417781 1.749596 11 6 0 -0.361210 2.238635 0.741009 12 1 0 -2.587537 2.206049 -0.673656 13 1 0 -3.898781 0.179218 -1.297567 14 1 0 0.544827 2.244408 1.328692 15 1 0 -0.645474 3.221435 0.396599 16 1 0 1.037693 0.377898 2.106934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346771 0.000000 3 C 2.469192 1.473423 0.000000 4 C 2.874872 2.526419 1.487403 0.000000 5 C 2.438020 2.832433 2.526421 1.473416 0.000000 6 C 1.458221 2.438056 2.874903 2.469208 1.346771 7 H 4.044120 2.702537 2.136950 3.486020 4.662708 8 H 1.088694 2.133838 3.470529 3.962023 3.393153 9 H 2.129783 1.090028 2.187397 3.498206 3.922366 10 C 3.674614 2.441783 1.343585 2.485942 3.779720 11 C 4.217463 3.779718 2.485923 1.343582 2.441786 12 H 3.441631 3.922381 3.498221 2.187389 1.090039 13 H 2.183752 3.393169 3.962032 3.470532 2.133841 14 H 4.916882 4.217690 2.769672 2.140320 3.451710 15 H 4.877119 4.662742 3.486023 2.136973 2.702587 16 H 4.599195 3.451691 2.140298 2.769670 4.217666 6 7 8 9 10 6 C 0.000000 7 H 4.877083 0.000000 8 H 2.183757 4.765341 0.000000 9 H 3.441653 2.438864 2.493313 0.000000 10 C 4.217475 1.079495 4.572871 2.637992 0.000000 11 C 3.674645 4.021124 5.303688 4.656955 2.941874 12 H 2.129782 5.611923 4.305089 5.012257 4.656978 13 H 1.088675 5.935354 2.457520 4.305093 5.303673 14 H 4.599251 3.720794 5.999955 4.920991 2.699097 15 H 4.044198 5.100420 5.935424 5.611930 4.021121 16 H 4.916862 1.800083 5.559441 3.717887 1.079949 11 12 13 14 15 11 C 0.000000 12 H 2.637967 0.000000 13 H 4.572898 2.493325 0.000000 14 H 1.079958 3.717872 5.559488 0.000000 15 H 1.079500 2.438865 4.765426 1.800055 0.000000 16 H 2.699078 4.920986 5.999907 2.081450 3.720752 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 1.848589 -0.728851 0.018960 2 6 0 0.690305 -1.415929 0.028713 3 6 0 -0.620469 -0.743697 -0.002106 4 6 0 -0.620463 0.743698 0.002449 5 6 0 0.690306 1.415929 -0.028309 6 6 0 1.848604 0.728867 -0.019346 7 1 0 -1.761828 -2.549889 -0.041176 8 1 0 2.815839 -1.228136 0.038858 9 1 0 0.674653 -2.505477 0.057053 10 6 0 -1.749965 -1.470465 -0.037712 11 6 0 -1.749985 1.470448 0.037485 12 1 0 0.674644 2.505512 -0.055707 13 1 0 2.815836 1.228128 -0.039690 14 1 0 -2.739404 1.038572 0.066532 15 1 0 -1.761919 2.549877 0.040514 16 1 0 -2.739357 -1.038579 -0.067184 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2170991 2.3558912 1.3605934 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 186.6681505911 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\Xylylene_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872907247041E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-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 0.000015334 -0.000007813 0.000003823 2 6 -0.000020866 -0.000012572 -0.000025760 3 6 0.000027871 -0.000037402 0.000026303 4 6 0.000003172 0.000052248 0.000003728 5 6 -0.000023895 -0.000005727 -0.000031047 6 6 0.000013423 0.000012705 0.000020387 7 1 0.000001656 -0.000001989 -0.000000697 8 1 0.000001291 0.000007570 -0.000000545 9 1 -0.000003081 0.000010453 0.000010669 10 6 -0.000018761 0.000028385 -0.000013948 11 6 -0.000000952 -0.000024444 0.000021034 12 1 0.000003112 -0.000006295 0.000014739 13 1 0.000001929 -0.000004021 -0.000005713 14 1 -0.000004091 -0.000004647 -0.000006946 15 1 0.000002263 -0.000003372 -0.000010045 16 1 0.000001593 -0.000003077 -0.000005982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052248 RMS 0.000016315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027969 RMS 0.000009191 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 1 2 3 4 5 6 7 8 9 10 DE= -4.39D-07 DEPred=-3.10D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 6.36D-02 DXMaxT set to 3.65D-01 ITU= 0 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00007 0.01113 0.01686 0.01818 0.02043 Eigenvalues --- 0.02097 0.02113 0.02387 0.02519 0.02754 Eigenvalues --- 0.02821 0.03039 0.04512 0.15051 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16036 Eigenvalues --- 0.16109 0.21934 0.22366 0.24381 0.24937 Eigenvalues --- 0.25035 0.33296 0.34139 0.34750 0.34798 Eigenvalues --- 0.34852 0.34972 0.35210 0.35878 0.35920 Eigenvalues --- 0.36053 0.36291 0.36621 0.53115 0.54936 Eigenvalues --- 0.56401 0.56838 Eigenvalue 1 is 7.02D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38226 -0.35782 -0.35359 -0.32915 0.26426 D23 D12 D9 D24 D21 1 0.25299 0.24524 0.23638 0.23144 0.22921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.21691735D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11664 0.33418 -0.88007 0.91127 -0.48201 Iteration 1 RMS(Cart)= 0.00994546 RMS(Int)= 0.00003165 Iteration 2 RMS(Cart)= 0.00003908 RMS(Int)= 0.00002270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54503 -0.00002 0.00000 -0.00003 -0.00002 2.54501 R2 2.75564 0.00000 -0.00007 0.00001 -0.00004 2.75560 R3 2.05733 -0.00001 -0.00001 -0.00001 -0.00002 2.05732 R4 2.78437 0.00001 -0.00002 0.00002 -0.00001 2.78436 R5 2.05985 -0.00001 0.00003 -0.00002 0.00001 2.05986 R6 2.81078 0.00001 -0.00003 0.00008 0.00002 2.81081 R7 2.53901 -0.00003 0.00004 -0.00003 0.00001 2.53902 R8 2.78435 0.00001 0.00000 0.00001 0.00000 2.78435 R9 2.53900 -0.00003 0.00004 -0.00004 0.00000 2.53900 R10 2.54503 -0.00001 0.00001 -0.00004 -0.00002 2.54501 R11 2.05988 -0.00001 0.00001 -0.00003 -0.00001 2.05986 R12 2.05730 0.00000 0.00001 0.00000 0.00001 2.05731 R13 2.03995 0.00000 -0.00001 0.00001 0.00000 2.03995 R14 2.04081 0.00000 0.00000 0.00000 0.00000 2.04081 R15 2.04082 -0.00001 -0.00003 0.00002 -0.00001 2.04081 R16 2.03996 0.00000 -0.00004 0.00003 -0.00001 2.03995 A1 2.10620 0.00000 -0.00001 0.00003 0.00000 2.10620 A2 2.12941 0.00000 -0.00003 0.00002 0.00000 2.12941 A3 2.04758 -0.00001 0.00004 -0.00005 0.00000 2.04758 A4 2.13199 0.00000 0.00021 -0.00004 0.00011 2.13210 A5 2.12055 0.00001 -0.00013 0.00006 -0.00004 2.12051 A6 2.03064 -0.00001 -0.00007 -0.00002 -0.00007 2.03057 A7 2.04448 0.00000 0.00021 0.00001 0.00013 2.04461 A8 2.09627 0.00003 -0.00022 0.00009 -0.00008 2.09620 A9 2.14242 -0.00003 0.00001 -0.00010 -0.00005 2.14238 A10 2.04449 0.00000 0.00021 0.00001 0.00013 2.04462 A11 2.14240 -0.00002 0.00004 -0.00011 -0.00002 2.14238 A12 2.09629 0.00002 -0.00025 0.00010 -0.00011 2.09618 A13 2.13202 -0.00001 0.00017 -0.00004 0.00008 2.13210 A14 2.03062 0.00000 -0.00005 -0.00003 -0.00005 2.03057 A15 2.12054 0.00001 -0.00012 0.00007 -0.00002 2.12051 A16 2.10615 0.00001 0.00003 0.00004 0.00004 2.10619 A17 2.04759 -0.00001 0.00003 -0.00005 -0.00002 2.04758 A18 2.12944 0.00000 -0.00005 0.00002 -0.00003 2.12941 A19 2.15341 0.00000 -0.00001 0.00001 0.00000 2.15340 A20 2.15864 0.00000 -0.00003 0.00002 -0.00001 2.15863 A21 1.97114 0.00000 0.00004 -0.00002 0.00001 1.97115 A22 2.15867 0.00000 0.00004 -0.00003 0.00001 2.15869 A23 2.15344 0.00000 0.00007 -0.00005 0.00002 2.15347 A24 1.97107 0.00001 -0.00011 0.00008 -0.00004 1.97103 D1 0.00301 0.00000 -0.00077 -0.00026 -0.00103 0.00198 D2 3.14140 -0.00001 -0.00009 -0.00013 -0.00021 3.14118 D3 -3.13841 0.00000 -0.00075 -0.00016 -0.00091 -3.13933 D4 -0.00003 0.00000 -0.00007 -0.00003 -0.00009 -0.00012 D5 0.01501 0.00000 -0.00423 0.00011 -0.00412 0.01089 D6 -3.12696 0.00000 -0.00411 0.00005 -0.00406 -3.13103 D7 -3.12674 0.00000 -0.00426 0.00002 -0.00424 -3.13098 D8 0.01447 0.00000 -0.00413 -0.00005 -0.00418 0.01029 D9 -0.03588 0.00000 0.00969 0.00030 0.00999 -0.02588 D10 3.10137 0.00000 0.01090 0.00039 0.01129 3.11267 D11 3.10877 0.00001 0.00904 0.00017 0.00921 3.11798 D12 -0.03717 0.00001 0.01025 0.00026 0.01051 -0.02666 D13 0.05011 0.00000 -0.01347 -0.00019 -0.01365 0.03646 D14 -3.08748 0.00000 -0.01438 -0.00017 -0.01455 -3.10203 D15 -3.08702 0.00000 -0.01471 -0.00028 -0.01498 -3.10200 D16 0.05858 0.00000 -0.01563 -0.00026 -0.01589 0.04269 D17 0.00481 0.00000 -0.00141 0.00007 -0.00135 0.00346 D18 -3.13527 -0.00001 -0.00179 -0.00012 -0.00191 -3.13718 D19 -3.14138 0.00000 -0.00013 0.00016 0.00003 -3.14135 D20 0.00173 0.00000 -0.00051 -0.00003 -0.00054 0.00119 D21 -0.03514 0.00000 0.00928 0.00005 0.00933 -0.02580 D22 3.10973 0.00000 0.00829 0.00010 0.00839 3.11813 D23 3.10256 0.00000 0.01017 0.00004 0.01021 3.11277 D24 -0.03576 -0.00001 0.00919 0.00009 0.00927 -0.02648 D25 0.00181 0.00000 -0.00059 0.00006 -0.00053 0.00128 D26 -3.14090 -0.00001 -0.00038 -0.00008 -0.00046 -3.14136 D27 -3.13566 0.00001 -0.00153 0.00007 -0.00146 -3.13712 D28 0.00482 -0.00001 -0.00133 -0.00006 -0.00139 0.00342 D29 0.00225 0.00000 -0.00034 -0.00001 -0.00035 0.00190 D30 -3.13895 0.00000 -0.00047 0.00006 -0.00041 -3.13936 D31 3.14040 0.00000 0.00069 -0.00006 0.00064 3.14103 D32 -0.00080 0.00001 0.00057 0.00001 0.00058 -0.00022 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.028379 0.001800 NO RMS Displacement 0.009945 0.001200 NO Predicted change in Energy=-1.221527D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.579045 -1.209396 -0.249548 2 6 0 -1.483948 -1.363894 0.518994 3 6 0 -0.658361 -0.220914 0.946737 4 6 0 -1.063541 1.126828 0.465256 5 6 0 -2.282342 1.208041 -0.358690 6 6 0 -2.993706 0.115381 -0.696059 7 1 0 0.710297 -1.392239 2.096234 8 1 0 -3.188449 -2.055542 -0.562439 9 1 0 -1.162108 -2.347724 0.860564 10 6 0 0.406991 -0.418998 1.741105 11 6 0 -0.366986 2.239993 0.749659 12 1 0 -2.579769 2.204495 -0.685478 13 1 0 -3.892808 0.178076 -1.306725 14 1 0 0.534875 2.246812 1.343710 15 1 0 -0.651668 3.222901 0.405921 16 1 0 1.048499 0.375792 2.091919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346761 0.000000 3 C 2.469255 1.473417 0.000000 4 C 2.875003 2.526524 1.487415 0.000000 5 C 2.438021 2.832422 2.526532 1.473417 0.000000 6 C 1.458200 2.438027 2.875014 2.469254 1.346761 7 H 4.044242 2.702443 2.136953 3.486013 4.663045 8 H 1.088686 2.133823 3.470564 3.962180 3.393158 9 H 2.129754 1.090033 2.187351 3.498356 3.922368 10 C 3.674757 2.441727 1.343589 2.485926 3.780066 11 C 4.217808 3.780054 2.485921 1.343581 2.441710 12 H 3.441610 3.922368 3.498363 2.187351 1.090034 13 H 2.183729 3.393159 3.962187 3.470562 2.133823 14 H 4.917351 4.218174 2.769670 2.140322 3.451655 15 H 4.877466 4.663063 3.486028 2.136980 2.702478 16 H 4.599387 3.451649 2.140297 2.769621 4.218130 6 7 8 9 10 6 C 0.000000 7 H 4.877443 0.000000 8 H 2.183732 4.765368 0.000000 9 H 3.441615 2.438387 2.493264 0.000000 10 C 4.217827 1.079495 4.572940 2.637690 0.000000 11 C 3.674743 4.020810 5.304138 4.657431 2.941469 12 H 2.129754 5.612392 4.305060 5.012255 4.657440 13 H 1.088682 5.935873 2.457465 4.305059 5.304152 14 H 4.599406 3.720182 6.000566 4.921680 2.698299 15 H 4.044278 5.100159 5.935902 5.612407 4.020808 16 H 4.917322 1.800092 5.559562 3.717601 1.079951 11 12 13 14 15 11 C 0.000000 12 H 2.637667 0.000000 13 H 4.572924 2.493269 0.000000 14 H 1.079952 3.717581 5.559573 0.000000 15 H 1.079494 2.438417 4.765407 1.800023 0.000000 16 H 2.698242 4.921628 6.000532 2.079505 3.720106 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 1.848722 -0.728964 0.013921 2 6 0 0.690438 -1.416059 0.020788 3 6 0 -0.620440 -0.743710 -0.001636 4 6 0 -0.620437 0.743701 0.001651 5 6 0 0.690437 1.416058 -0.020753 6 6 0 1.848724 0.728969 -0.013958 7 1 0 -1.762116 -2.549908 -0.029808 8 1 0 2.815980 -1.228402 0.028442 9 1 0 0.674839 -2.505790 0.041162 10 6 0 -1.750207 -1.470482 -0.027386 11 6 0 -1.750192 1.470477 0.027354 12 1 0 0.674832 2.505792 -0.040986 13 1 0 2.815979 1.228403 -0.028493 14 1 0 -2.739819 1.038642 0.048661 15 1 0 -1.762159 2.549902 0.029787 16 1 0 -2.739806 -1.038585 -0.048654 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2175170 2.3558610 1.3603680 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 186.6678632043 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\Xylylene_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872905840671E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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 0.000007775 -0.000002319 0.000008394 2 6 -0.000012883 -0.000012369 -0.000009538 3 6 0.000016698 -0.000025352 0.000016779 4 6 -0.000003470 0.000031712 -0.000005392 5 6 -0.000016416 -0.000003814 -0.000012938 6 6 0.000008453 0.000008363 0.000001980 7 1 0.000001040 -0.000000820 0.000002522 8 1 0.000000077 0.000002674 -0.000003609 9 1 0.000000051 0.000006360 0.000003256 10 6 -0.000008140 0.000016503 -0.000014931 11 6 0.000012243 -0.000009813 0.000006885 12 1 0.000004284 -0.000002629 0.000003922 13 1 -0.000002495 -0.000002828 0.000001957 14 1 -0.000001797 -0.000004465 0.000001840 15 1 -0.000005591 0.000000654 -0.000002935 16 1 0.000000170 -0.000001854 0.000001807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031712 RMS 0.000009639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017027 RMS 0.000005338 Search for a local minimum. Step number 11 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 1 2 3 4 5 6 7 8 9 10 11 DE= -1.41D-07 DEPred=-1.22D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.16D-02 DXMaxT set to 3.65D-01 ITU= 0 0 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00004 0.01020 0.01683 0.01821 0.02044 Eigenvalues --- 0.02103 0.02121 0.02387 0.02517 0.02798 Eigenvalues --- 0.02845 0.03220 0.04294 0.15112 0.15935 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16025 Eigenvalues --- 0.16113 0.21976 0.22205 0.23991 0.24430 Eigenvalues --- 0.25036 0.33197 0.34135 0.34762 0.34790 Eigenvalues --- 0.34834 0.34973 0.35203 0.35882 0.35921 Eigenvalues --- 0.36053 0.36466 0.36685 0.53119 0.54949 Eigenvalues --- 0.56374 0.56623 Eigenvalue 1 is 4.36D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38366 -0.35628 -0.35569 -0.32831 0.26316 D23 D12 D9 D24 D21 1 0.25539 0.24256 0.23596 0.23495 0.22876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.90117336D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.59421 -0.40801 -0.37115 0.36501 -0.18006 Iteration 1 RMS(Cart)= 0.00686039 RMS(Int)= 0.00001552 Iteration 2 RMS(Cart)= 0.00001862 RMS(Int)= 0.00001144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 -0.00001 -0.00001 -0.00001 -0.00001 2.54500 R2 2.75560 0.00000 -0.00002 0.00001 -0.00001 2.75559 R3 2.05732 0.00000 -0.00001 0.00001 0.00000 2.05731 R4 2.78436 0.00001 0.00000 0.00001 0.00000 2.78436 R5 2.05986 0.00000 0.00001 -0.00002 0.00000 2.05986 R6 2.81081 0.00001 0.00003 0.00002 0.00004 2.81085 R7 2.53902 -0.00001 0.00001 -0.00002 0.00000 2.53901 R8 2.78435 0.00001 0.00000 0.00001 0.00001 2.78436 R9 2.53900 -0.00001 0.00002 -0.00001 0.00001 2.53901 R10 2.54501 -0.00001 -0.00002 0.00000 -0.00001 2.54500 R11 2.05986 0.00000 0.00000 -0.00001 0.00000 2.05986 R12 2.05731 0.00000 0.00001 0.00000 0.00001 2.05732 R13 2.03995 0.00000 0.00000 0.00000 0.00000 2.03995 R14 2.04081 0.00000 0.00001 0.00000 0.00001 2.04082 R15 2.04081 0.00000 0.00001 -0.00001 0.00001 2.04082 R16 2.03995 0.00000 0.00001 0.00000 0.00001 2.03996 A1 2.10620 0.00000 0.00000 0.00002 0.00001 2.10621 A2 2.12941 0.00000 0.00001 0.00000 0.00002 2.12942 A3 2.04758 -0.00001 -0.00001 -0.00002 -0.00003 2.04755 A4 2.13210 0.00000 0.00008 -0.00002 0.00004 2.13214 A5 2.12051 0.00001 -0.00003 0.00002 0.00000 2.12052 A6 2.03057 0.00000 -0.00005 0.00000 -0.00004 2.03053 A7 2.04461 0.00000 0.00011 0.00001 0.00007 2.04468 A8 2.09620 0.00001 -0.00009 0.00004 -0.00003 2.09617 A9 2.14238 -0.00002 -0.00002 -0.00005 -0.00004 2.14233 A10 2.04462 0.00000 0.00011 0.00000 0.00006 2.04468 A11 2.14238 -0.00002 -0.00001 -0.00005 -0.00004 2.14234 A12 2.09618 0.00002 -0.00009 0.00005 -0.00002 2.09617 A13 2.13210 0.00000 0.00008 -0.00001 0.00004 2.13214 A14 2.03057 0.00000 -0.00005 -0.00001 -0.00004 2.03053 A15 2.12051 0.00001 -0.00003 0.00002 0.00001 2.12052 A16 2.10619 0.00001 0.00003 0.00001 0.00003 2.10622 A17 2.04758 -0.00001 -0.00002 -0.00002 -0.00003 2.04755 A18 2.12941 0.00000 -0.00001 0.00001 0.00001 2.12942 A19 2.15340 0.00000 0.00002 0.00000 0.00002 2.15342 A20 2.15863 0.00000 0.00002 0.00001 0.00002 2.15865 A21 1.97115 0.00000 -0.00004 0.00000 -0.00004 1.97111 A22 2.15869 0.00000 -0.00002 0.00000 -0.00002 2.15866 A23 2.15347 0.00000 -0.00003 -0.00001 -0.00003 2.15343 A24 1.97103 0.00001 0.00005 0.00001 0.00006 1.97109 D1 0.00198 0.00000 -0.00063 0.00007 -0.00057 0.00141 D2 3.14118 0.00000 0.00006 -0.00008 -0.00002 3.14116 D3 -3.13933 0.00000 -0.00067 0.00005 -0.00062 -3.13995 D4 -0.00012 0.00000 0.00002 -0.00010 -0.00008 -0.00020 D5 0.01089 0.00000 -0.00276 -0.00003 -0.00279 0.00810 D6 -3.13103 0.00000 -0.00268 0.00004 -0.00265 -3.13367 D7 -3.13098 0.00000 -0.00272 -0.00002 -0.00274 -3.13372 D8 0.01029 0.00000 -0.00265 0.00005 -0.00260 0.00770 D9 -0.02588 0.00000 0.00674 -0.00002 0.00672 -0.01916 D10 3.11267 0.00000 0.00756 -0.00003 0.00753 3.12020 D11 3.11798 0.00000 0.00608 0.00012 0.00620 3.12418 D12 -0.02666 0.00000 0.00690 0.00011 0.00702 -0.01964 D13 0.03646 0.00000 -0.00934 -0.00006 -0.00939 0.02706 D14 -3.10203 0.00000 -0.01014 -0.00006 -0.01020 -3.11223 D15 -3.10200 0.00000 -0.01019 -0.00005 -0.01023 -3.11224 D16 0.04269 0.00000 -0.01099 -0.00005 -0.01103 0.03166 D17 0.00346 0.00000 -0.00086 -0.00008 -0.00095 0.00252 D18 -3.13718 0.00000 -0.00121 0.00009 -0.00112 -3.13830 D19 -3.14135 0.00000 0.00001 -0.00010 -0.00008 -3.14143 D20 0.00119 0.00000 -0.00033 0.00007 -0.00026 0.00093 D21 -0.02580 0.00000 0.00651 0.00009 0.00661 -0.01920 D22 3.11813 0.00000 0.00595 0.00000 0.00595 3.12407 D23 3.11277 0.00000 0.00729 0.00009 0.00739 3.12016 D24 -0.02648 0.00000 0.00673 0.00000 0.00673 -0.01976 D25 0.00128 0.00000 -0.00041 0.00001 -0.00040 0.00089 D26 -3.14136 0.00000 -0.00012 0.00006 -0.00006 -3.14142 D27 -3.13712 0.00000 -0.00123 0.00001 -0.00122 -3.13834 D28 0.00342 0.00000 -0.00094 0.00006 -0.00088 0.00254 D29 0.00190 0.00000 -0.00040 -0.00005 -0.00045 0.00145 D30 -3.13936 0.00000 -0.00048 -0.00012 -0.00060 -3.13996 D31 3.14103 0.00000 0.00019 0.00005 0.00024 3.14128 D32 -0.00022 0.00000 0.00011 -0.00002 0.00009 -0.00013 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.019827 0.001800 NO RMS Displacement 0.006860 0.001200 NO Predicted change in Energy=-4.470098D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.581049 -1.209069 -0.246741 2 6 0 -1.486933 -1.363373 0.523224 3 6 0 -0.658108 -0.221001 0.946299 4 6 0 -1.063862 1.126889 0.465644 5 6 0 -2.279522 1.207450 -0.362998 6 6 0 -2.991790 0.114969 -0.699019 7 1 0 0.714921 -1.393128 2.089766 8 1 0 -3.192514 -2.054829 -0.556634 9 1 0 -1.168028 -2.346654 0.869100 10 6 0 0.411157 -0.419820 1.735202 11 6 0 -0.370953 2.240902 0.755604 12 1 0 -2.574173 2.203368 -0.693902 13 1 0 -3.888868 0.177267 -1.312705 14 1 0 0.527896 2.248375 1.354202 15 1 0 -0.656050 3.223910 0.412485 16 1 0 1.055805 0.374357 2.081632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346755 0.000000 3 C 2.469277 1.473417 0.000000 4 C 2.875073 2.526600 1.487438 0.000000 5 C 2.438032 2.832441 2.526601 1.473420 0.000000 6 C 1.458197 2.438026 2.875069 2.469276 1.346755 7 H 4.044325 2.702424 2.136962 3.486018 4.663233 8 H 1.088684 2.133826 3.470583 3.962264 3.393157 9 H 2.129750 1.090033 2.187322 3.498446 3.922390 10 C 3.674821 2.441706 1.343587 2.485914 3.780239 11 C 4.217999 3.780239 2.485917 1.343587 2.441706 12 H 3.441616 3.922388 3.498446 2.187325 1.090031 13 H 2.183711 3.393155 3.962263 3.470586 2.133827 14 H 4.917568 4.218386 2.769622 2.140318 3.451651 15 H 4.877654 4.663239 3.486025 2.136969 2.702434 16 H 4.599486 3.451646 2.140311 2.769605 4.218373 6 7 8 9 10 6 C 0.000000 7 H 4.877641 0.000000 8 H 2.183710 4.765430 0.000000 9 H 3.441613 2.438182 2.493276 0.000000 10 C 4.217995 1.079497 4.572987 2.637545 0.000000 11 C 3.674820 4.020607 5.304383 4.657668 2.941216 12 H 2.129751 5.612639 4.305047 5.012277 4.657666 13 H 1.088687 5.936145 2.457398 4.305046 5.304382 14 H 4.599492 3.719754 6.000859 4.921968 2.697787 15 H 4.044334 5.099987 5.936155 5.612647 4.020607 16 H 4.917553 1.800075 5.559641 3.717467 1.079955 11 12 13 14 15 11 C 0.000000 12 H 2.637547 0.000000 13 H 4.572988 2.493276 0.000000 14 H 1.079956 3.717470 5.559648 0.000000 15 H 1.079498 2.438195 4.765442 1.800063 0.000000 16 H 2.697773 4.921952 6.000847 2.078410 3.719738 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 1.848793 -0.729019 0.010357 2 6 0 0.690519 -1.416133 0.015404 3 6 0 -0.620413 -0.743721 -0.001226 4 6 0 -0.620421 0.743715 0.001223 5 6 0 0.690507 1.416140 -0.015415 6 6 0 1.848785 0.729031 -0.010337 7 1 0 -1.762286 -2.549904 -0.022125 8 1 0 2.816072 -1.228506 0.021160 9 1 0 0.674934 -2.505951 0.030409 10 6 0 -1.750321 -1.470474 -0.020301 11 6 0 -1.750333 1.470461 0.020316 12 1 0 0.674914 2.505955 -0.030525 13 1 0 2.816063 1.228528 -0.021157 14 1 0 -2.740045 1.038574 0.036079 15 1 0 -1.762317 2.549891 0.022124 16 1 0 -2.740029 -1.038583 -0.036091 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177456 2.3558255 1.3602500 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 186.6675181526 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\Xylylene_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872905304630E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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 0.000004441 0.000002414 0.000002753 2 6 -0.000007900 -0.000006364 -0.000000101 3 6 0.000007708 -0.000010756 0.000004294 4 6 -0.000001885 0.000015161 -0.000003904 5 6 -0.000007310 -0.000002862 -0.000003187 6 6 0.000002805 0.000003766 0.000001619 7 1 0.000000888 -0.000000885 -0.000000292 8 1 -0.000000159 0.000000020 -0.000001708 9 1 0.000000844 0.000002794 -0.000001245 10 6 -0.000003046 0.000007466 -0.000001078 11 6 0.000001464 -0.000005874 0.000005778 12 1 0.000002823 -0.000001746 -0.000000516 13 1 0.000000276 -0.000000942 0.000000999 14 1 -0.000000543 -0.000001049 -0.000001396 15 1 -0.000000782 -0.000000161 -0.000001342 16 1 0.000000374 -0.000000981 -0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015161 RMS 0.000004199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006772 RMS 0.000002260 Search for a local minimum. Step number 12 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 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.36D-08 DEPred=-4.47D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.87D-02 DXMaxT set to 3.65D-01 ITU= 0 0 0 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00003 0.01062 0.01665 0.01817 0.02073 Eigenvalues --- 0.02097 0.02130 0.02383 0.02512 0.02806 Eigenvalues --- 0.02873 0.03321 0.04044 0.15084 0.15710 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16025 Eigenvalues --- 0.16087 0.21091 0.22065 0.23108 0.24413 Eigenvalues --- 0.25016 0.33116 0.34148 0.34723 0.34798 Eigenvalues --- 0.34864 0.34982 0.35212 0.35879 0.35911 Eigenvalues --- 0.36052 0.36429 0.36574 0.53125 0.54939 Eigenvalues --- 0.56353 0.56606 Eigenvalue 1 is 2.86D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38401 -0.35696 -0.35530 -0.32825 0.26199 D23 D12 D24 D9 D21 1 0.25772 0.24077 0.23756 0.23408 0.23142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.53764512D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.54063 -0.55356 -0.04166 0.12246 -0.06787 Iteration 1 RMS(Cart)= 0.00511667 RMS(Int)= 0.00001173 Iteration 2 RMS(Cart)= 0.00001035 RMS(Int)= 0.00001018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75559 0.00000 -0.00002 0.00000 -0.00001 2.75558 R3 2.05731 0.00000 0.00001 0.00000 0.00000 2.05732 R4 2.78436 0.00000 -0.00001 0.00001 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81085 0.00001 0.00002 0.00002 0.00002 2.81087 R7 2.53901 0.00000 0.00001 0.00000 0.00001 2.53902 R8 2.78436 0.00000 0.00000 0.00000 -0.00001 2.78435 R9 2.53901 -0.00001 0.00001 0.00000 0.00001 2.53902 R10 2.54500 0.00000 0.00000 -0.00001 -0.00001 2.54499 R11 2.05986 0.00000 0.00001 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03995 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.04082 0.00000 0.00001 -0.00001 0.00000 2.04082 R16 2.03996 0.00000 0.00001 -0.00001 0.00000 2.03996 A1 2.10621 0.00000 0.00002 0.00000 0.00001 2.10622 A2 2.12942 0.00000 -0.00001 0.00001 0.00000 2.12943 A3 2.04755 0.00000 -0.00001 -0.00001 -0.00001 2.04754 A4 2.13214 0.00000 0.00005 0.00000 0.00003 2.13217 A5 2.12052 0.00000 -0.00003 0.00001 -0.00001 2.12051 A6 2.03053 0.00000 -0.00002 -0.00001 -0.00002 2.03051 A7 2.04468 0.00000 0.00008 0.00000 0.00003 2.04472 A8 2.09617 0.00001 -0.00006 0.00000 -0.00003 2.09614 A9 2.14233 -0.00001 -0.00002 0.00000 0.00000 2.14233 A10 2.04468 0.00000 0.00008 0.00000 0.00003 2.04472 A11 2.14234 -0.00001 -0.00002 0.00000 0.00000 2.14233 A12 2.09617 0.00001 -0.00005 0.00000 -0.00003 2.09614 A13 2.13214 0.00000 0.00005 0.00000 0.00003 2.13216 A14 2.03053 0.00000 -0.00002 0.00000 -0.00002 2.03051 A15 2.12052 0.00000 -0.00002 0.00000 -0.00001 2.12051 A16 2.10622 0.00000 0.00001 0.00001 0.00001 2.10622 A17 2.04755 0.00000 -0.00001 0.00000 -0.00001 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00001 0.00001 2.15343 A20 2.15865 0.00000 0.00000 0.00001 0.00001 2.15867 A21 1.97111 0.00000 0.00000 -0.00002 -0.00002 1.97109 A22 2.15866 0.00000 0.00001 -0.00001 0.00000 2.15866 A23 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15342 A24 1.97109 0.00000 -0.00001 0.00002 0.00001 1.97110 D1 0.00141 0.00000 -0.00038 -0.00004 -0.00042 0.00099 D2 3.14116 0.00000 -0.00004 0.00017 0.00013 3.14129 D3 -3.13995 0.00000 -0.00039 -0.00013 -0.00052 -3.14047 D4 -0.00020 0.00000 -0.00004 0.00007 0.00003 -0.00017 D5 0.00810 0.00000 -0.00195 -0.00013 -0.00209 0.00601 D6 -3.13367 0.00000 -0.00188 -0.00018 -0.00206 -3.13573 D7 -3.13372 0.00000 -0.00195 -0.00004 -0.00199 -3.13571 D8 0.00770 0.00000 -0.00187 -0.00009 -0.00196 0.00573 D9 -0.01916 0.00000 0.00464 0.00038 0.00502 -0.01414 D10 3.12020 0.00000 0.00518 0.00042 0.00560 3.12580 D11 3.12418 0.00000 0.00432 0.00019 0.00450 3.12868 D12 -0.01964 0.00000 0.00485 0.00023 0.00508 -0.01456 D13 0.02706 0.00000 -0.00649 -0.00054 -0.00703 0.02003 D14 -3.11223 0.00000 -0.00700 -0.00061 -0.00761 -3.11983 D15 -3.11224 0.00000 -0.00704 -0.00059 -0.00763 -3.11987 D16 0.03166 0.00000 -0.00755 -0.00065 -0.00821 0.02346 D17 0.00252 0.00000 -0.00061 -0.00002 -0.00063 0.00189 D18 -3.13830 0.00000 -0.00076 -0.00011 -0.00088 -3.13918 D19 -3.14143 0.00000 -0.00004 0.00003 -0.00001 -3.14145 D20 0.00093 0.00000 -0.00020 -0.00007 -0.00026 0.00067 D21 -0.01920 0.00000 0.00455 0.00041 0.00495 -0.01424 D22 3.12407 0.00000 0.00410 0.00047 0.00457 3.12864 D23 3.12016 0.00000 0.00504 0.00047 0.00551 3.12567 D24 -0.01976 0.00000 0.00459 0.00054 0.00513 -0.01463 D25 0.00089 0.00000 -0.00018 -0.00004 -0.00022 0.00066 D26 -3.14142 0.00000 -0.00002 -0.00007 -0.00009 -3.14150 D27 -3.13834 0.00000 -0.00071 -0.00011 -0.00082 -3.13915 D28 0.00254 0.00000 -0.00054 -0.00014 -0.00068 0.00187 D29 0.00145 0.00000 -0.00028 -0.00007 -0.00035 0.00110 D30 -3.13996 0.00000 -0.00036 -0.00002 -0.00038 -3.14034 D31 3.14128 0.00000 0.00019 -0.00013 0.00006 3.14133 D32 -0.00013 0.00000 0.00011 -0.00009 0.00002 -0.00011 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.014645 0.001800 NO RMS Displacement 0.005117 0.001200 NO Predicted change in Energy=-2.276340D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.582555 -1.208796 -0.244605 2 6 0 -1.489163 -1.362955 0.526415 3 6 0 -0.657920 -0.221055 0.946003 4 6 0 -1.064113 1.126938 0.465973 5 6 0 -2.277408 1.207004 -0.366167 6 6 0 -2.990364 0.114667 -0.701181 7 1 0 0.718346 -1.393844 2.084910 8 1 0 -3.195529 -2.054271 -0.552295 9 1 0 -1.172386 -2.345830 0.875386 10 6 0 0.414240 -0.420466 1.730828 11 6 0 -0.373963 2.241593 0.760042 12 1 0 -2.569921 2.202494 -0.700238 13 1 0 -3.885883 0.176662 -1.317172 14 1 0 0.522666 2.249580 1.361952 15 1 0 -0.659366 3.224663 0.417354 16 1 0 1.061250 0.373227 2.073953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346753 0.000000 3 C 2.469291 1.473416 0.000000 4 C 2.875107 2.526635 1.487449 0.000000 5 C 2.438028 2.832440 2.526635 1.473416 0.000000 6 C 1.458192 2.438024 2.875103 2.469288 1.346752 7 H 4.044358 2.702398 2.136972 3.486037 4.663338 8 H 1.088686 2.133827 3.470596 3.962309 3.393155 9 H 2.129742 1.090033 2.187311 3.498494 3.922391 10 C 3.674857 2.441687 1.343593 2.485929 3.780346 11 C 4.218101 3.780346 2.485930 1.343592 2.441685 12 H 3.441607 3.922390 3.498492 2.187311 1.090031 13 H 2.183702 3.393154 3.962307 3.470593 2.133824 14 H 4.917701 4.218528 2.769627 2.140320 3.451633 15 H 4.877746 4.663335 3.486036 2.136969 2.702391 16 H 4.599546 3.451638 2.140325 2.769630 4.218532 6 7 8 9 10 6 C 0.000000 7 H 4.877749 0.000000 8 H 2.183702 4.765441 0.000000 9 H 3.441606 2.438051 2.493268 0.000000 10 C 4.218099 1.079499 4.573007 2.637458 0.000000 11 C 3.674853 4.020549 5.304518 4.657814 2.941131 12 H 2.129741 5.612788 4.305035 5.012279 4.657812 13 H 1.088688 5.936292 2.457374 4.305036 5.304518 14 H 4.599538 3.719609 6.001037 4.922168 2.697586 15 H 4.044348 5.099945 5.936286 5.612787 4.020549 16 H 4.917703 1.800067 5.559684 3.717386 1.079957 11 12 13 14 15 11 C 0.000000 12 H 2.637457 0.000000 13 H 4.573001 2.493263 0.000000 14 H 1.079955 3.717383 5.559676 0.000000 15 H 1.079498 2.438045 4.765428 1.800070 0.000000 16 H 2.697590 4.922170 6.001041 2.077912 3.719614 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 1.848824 -0.729056 0.007683 2 6 0 0.690550 -1.416174 0.011380 3 6 0 -0.620409 -0.743724 -0.000921 4 6 0 -0.620410 0.743724 0.000888 5 6 0 0.690549 1.416174 -0.011438 6 6 0 1.848820 0.729055 -0.007647 7 1 0 -1.762368 -2.549920 -0.016351 8 1 0 2.816111 -1.228585 0.015757 9 1 0 0.674978 -2.506039 0.022511 10 6 0 -1.750390 -1.470488 -0.015028 11 6 0 -1.750388 1.470489 0.015053 12 1 0 0.674978 2.506037 -0.022607 13 1 0 2.816107 1.228589 -0.015623 14 1 0 -2.740160 1.038612 0.026758 15 1 0 -1.762360 2.549920 0.016426 16 1 0 -2.740165 -1.038613 -0.026690 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178318 2.3558200 1.3601823 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 186.6672413370 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\Xylylene_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872905062919E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-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 0.000003483 0.000001105 0.000000574 2 6 -0.000002887 -0.000005197 -0.000003866 3 6 0.000006401 -0.000003740 0.000007995 4 6 0.000002615 0.000008846 0.000000731 5 6 -0.000003514 -0.000000558 -0.000004896 6 6 0.000000226 0.000000726 -0.000000049 7 1 -0.000000967 -0.000000248 0.000000151 8 1 -0.000000859 0.000000232 0.000001006 9 1 -0.000000424 0.000001680 0.000000211 10 6 -0.000002834 0.000006544 -0.000005170 11 6 0.000000998 -0.000008508 0.000001280 12 1 0.000000687 -0.000000580 0.000000371 13 1 -0.000000284 -0.000000276 0.000001467 14 1 -0.000000430 -0.000000087 0.000000155 15 1 -0.000000840 0.000000448 0.000000548 16 1 -0.000001371 -0.000000387 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008846 RMS 0.000003133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008233 RMS 0.000002151 Search for a local minimum. Step number 13 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 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.42D-08 DEPred=-2.28D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.14D-02 DXMaxT set to 3.65D-01 ITU= 0 0 0 0 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00002 0.01133 0.01654 0.01844 0.02075 Eigenvalues --- 0.02092 0.02178 0.02360 0.02525 0.02742 Eigenvalues --- 0.02824 0.03420 0.03873 0.15140 0.15556 Eigenvalues --- 0.16000 0.16000 0.16003 0.16013 0.16024 Eigenvalues --- 0.16073 0.19945 0.22068 0.22958 0.24413 Eigenvalues --- 0.25005 0.33446 0.34170 0.34642 0.34790 Eigenvalues --- 0.34820 0.34976 0.35238 0.35848 0.35884 Eigenvalues --- 0.36045 0.36057 0.36549 0.53142 0.55054 Eigenvalues --- 0.56270 0.56679 Eigenvalue 1 is 2.04D-05 Eigenvector: D16 D14 D15 D13 D10 1 -0.38417 -0.35621 -0.35602 -0.32806 0.26013 D23 D12 D24 D9 D21 1 0.25953 0.24055 0.23811 0.23294 0.23217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.45540624D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.27531 0.33406 -0.56233 -0.03542 -0.01162 Iteration 1 RMS(Cart)= 0.00660314 RMS(Int)= 0.00001242 Iteration 2 RMS(Cart)= 0.00001724 RMS(Int)= 0.00000775 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 -0.00001 0.00000 0.00000 2.54499 R2 2.75558 0.00000 -0.00001 0.00000 -0.00001 2.75558 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81087 0.00000 0.00003 -0.00002 0.00001 2.81088 R7 2.53902 -0.00001 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53902 -0.00001 0.00001 -0.00001 0.00000 2.53902 R10 2.54499 0.00000 -0.00001 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00001 0.00000 0.00000 2.05733 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00001 0.00000 0.00000 2.04082 R15 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.10622 0.00000 0.00001 0.00000 0.00000 2.10622 A2 2.12943 0.00000 0.00001 -0.00001 0.00000 2.12943 A3 2.04754 0.00000 -0.00002 0.00001 -0.00001 2.04754 A4 2.13217 0.00000 0.00004 0.00000 0.00002 2.13219 A5 2.12051 0.00000 0.00000 -0.00001 -0.00001 2.12050 A6 2.03051 0.00000 -0.00003 0.00001 -0.00002 2.03050 A7 2.04472 0.00000 0.00006 0.00000 0.00003 2.04475 A8 2.09614 0.00001 -0.00003 0.00000 -0.00002 2.09612 A9 2.14233 -0.00001 -0.00003 0.00000 -0.00001 2.14232 A10 2.04472 0.00000 0.00006 0.00001 0.00003 2.04475 A11 2.14233 -0.00001 -0.00003 0.00000 -0.00001 2.14232 A12 2.09614 0.00001 -0.00003 -0.00001 -0.00002 2.09612 A13 2.13216 0.00000 0.00004 0.00000 0.00002 2.13219 A14 2.03051 0.00000 -0.00003 0.00001 -0.00001 2.03050 A15 2.12051 0.00000 0.00000 -0.00001 -0.00001 2.12050 A16 2.10622 0.00000 0.00002 -0.00001 0.00001 2.10623 A17 2.04754 0.00000 -0.00002 0.00001 -0.00001 2.04753 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15343 0.00000 0.00001 0.00000 0.00001 2.15343 A20 2.15867 0.00000 0.00002 -0.00001 0.00001 2.15867 A21 1.97109 0.00000 -0.00003 0.00001 -0.00001 1.97108 A22 2.15866 0.00000 -0.00001 0.00001 -0.00001 2.15865 A23 2.15342 0.00000 -0.00002 0.00001 -0.00001 2.15341 A24 1.97110 0.00000 0.00003 -0.00002 0.00002 1.97112 D1 0.00099 0.00000 -0.00053 0.00003 -0.00050 0.00049 D2 3.14129 0.00000 0.00001 0.00004 0.00005 3.14135 D3 -3.14047 0.00000 -0.00058 0.00005 -0.00053 -3.14100 D4 -0.00017 0.00000 -0.00005 0.00006 0.00002 -0.00015 D5 0.00601 0.00000 -0.00255 -0.00014 -0.00269 0.00332 D6 -3.13573 0.00000 -0.00245 -0.00016 -0.00260 -3.13834 D7 -3.13571 0.00000 -0.00250 -0.00016 -0.00266 -3.13837 D8 0.00573 0.00000 -0.00239 -0.00018 -0.00257 0.00316 D9 -0.01414 0.00000 0.00613 0.00030 0.00642 -0.00772 D10 3.12580 0.00000 0.00686 0.00032 0.00719 3.13299 D11 3.12868 0.00000 0.00561 0.00028 0.00590 3.13458 D12 -0.01456 0.00000 0.00635 0.00031 0.00666 -0.00790 D13 0.02003 0.00000 -0.00855 -0.00050 -0.00904 0.01099 D14 -3.11983 0.00000 -0.00926 -0.00057 -0.00982 -3.12965 D15 -3.11987 0.00000 -0.00930 -0.00053 -0.00983 -3.12970 D16 0.02346 0.00000 -0.01001 -0.00060 -0.01061 0.01285 D17 0.00189 0.00000 -0.00084 -0.00004 -0.00088 0.00101 D18 -3.13918 0.00000 -0.00104 -0.00006 -0.00110 -3.14028 D19 -3.14145 0.00000 -0.00006 -0.00001 -0.00007 -3.14152 D20 0.00067 0.00000 -0.00026 -0.00003 -0.00030 0.00038 D21 -0.01424 0.00000 0.00599 0.00041 0.00640 -0.00784 D22 3.12864 0.00000 0.00542 0.00037 0.00579 3.13444 D23 3.12567 0.00000 0.00668 0.00048 0.00716 3.13283 D24 -0.01463 0.00000 0.00611 0.00044 0.00655 -0.00808 D25 0.00066 0.00000 -0.00034 0.00002 -0.00032 0.00034 D26 -3.14150 0.00000 -0.00008 0.00002 -0.00005 -3.14156 D27 -3.13915 0.00000 -0.00107 -0.00006 -0.00112 -3.14027 D28 0.00187 0.00000 -0.00081 -0.00005 -0.00085 0.00101 D29 0.00110 0.00000 -0.00039 -0.00009 -0.00048 0.00062 D30 -3.14034 0.00000 -0.00049 -0.00008 -0.00057 -3.14091 D31 3.14133 0.00000 0.00021 -0.00005 0.00016 3.14149 D32 -0.00011 0.00000 0.00010 -0.00003 0.00007 -0.00003 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.018952 0.001800 NO RMS Displacement 0.006603 0.001200 NO Predicted change in Energy=-1.778003D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.584468 -1.208433 -0.241873 2 6 0 -1.491995 -1.362399 0.530483 3 6 0 -0.657655 -0.221122 0.945589 4 6 0 -1.064401 1.126993 0.466362 5 6 0 -2.274634 1.206416 -0.370286 6 6 0 -2.988492 0.114267 -0.703982 7 1 0 0.722724 -1.394744 2.078651 8 1 0 -3.199447 -2.053512 -0.546637 9 1 0 -1.178014 -2.344717 0.883527 10 6 0 0.418200 -0.421286 1.725146 11 6 0 -0.377843 2.242452 0.765753 12 1 0 -2.564425 2.201352 -0.708357 13 1 0 -3.882033 0.175863 -1.322881 14 1 0 0.515867 2.251080 1.371981 15 1 0 -0.663653 3.225611 0.423662 16 1 0 1.068200 0.371792 2.064019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469303 1.473414 0.000000 4 C 2.875138 2.526663 1.487453 0.000000 5 C 2.438028 2.832440 2.526660 1.473415 0.000000 6 C 1.458189 2.438022 2.875130 2.469301 1.346750 7 H 4.044387 2.702379 2.136975 3.486036 4.663419 8 H 1.088687 2.133827 3.470605 3.962349 3.393156 9 H 2.129737 1.090033 2.187300 3.498529 3.922393 10 C 3.674885 2.441671 1.343592 2.485923 3.780424 11 C 4.218188 3.780428 2.485927 1.343594 2.441674 12 H 3.441604 3.922391 3.498527 2.187301 1.090032 13 H 2.183696 3.393154 3.962344 3.470604 2.133825 14 H 4.917808 4.218632 2.769611 2.140318 3.451624 15 H 4.877829 4.663411 3.486031 2.136965 2.702362 16 H 4.599591 3.451630 2.140329 2.769625 4.218646 6 7 8 9 10 6 C 0.000000 7 H 4.877836 0.000000 8 H 2.183695 4.765453 0.000000 9 H 3.441601 2.437945 2.493264 0.000000 10 C 4.218179 1.079500 4.573022 2.637386 0.000000 11 C 3.674886 4.020465 5.304633 4.657925 2.941024 12 H 2.129736 5.612902 4.305029 5.012282 4.657921 13 H 1.088690 5.936414 2.457354 4.305030 5.304627 14 H 4.599579 3.719436 6.001180 4.922313 2.697370 15 H 4.044369 5.099874 5.936402 5.612896 4.020464 16 H 4.917815 1.800060 5.559716 3.717319 1.079958 11 12 13 14 15 11 C 0.000000 12 H 2.637392 0.000000 13 H 4.573023 2.493258 0.000000 14 H 1.079955 3.717322 5.559706 0.000000 15 H 1.079498 2.437932 4.765433 1.800080 0.000000 16 H 2.697388 4.922330 6.001191 2.077429 3.719459 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 1.848856 -0.729081 0.004235 2 6 0 0.690584 -1.416205 0.006222 3 6 0 -0.620399 -0.743726 -0.000517 4 6 0 -0.620403 0.743726 0.000481 5 6 0 0.690579 1.416208 -0.006283 6 6 0 1.848850 0.729083 -0.004182 7 1 0 -1.762436 -2.549922 -0.008958 8 1 0 2.816150 -1.228643 0.008680 9 1 0 0.675023 -2.506111 0.012256 10 6 0 -1.750441 -1.470489 -0.008226 11 6 0 -1.750449 1.470488 0.008262 12 1 0 0.675019 2.506111 -0.012456 13 1 0 2.816144 1.228651 -0.008562 14 1 0 -2.740264 1.038601 0.014667 15 1 0 -1.762424 2.549920 0.009030 16 1 0 -2.740269 -1.038622 -0.014603 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179381 2.3558093 1.3601287 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 186.6671570263 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\Xylylene_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872904874944E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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 0.000000996 0.000002163 0.000000441 2 6 -0.000002698 -0.000004121 0.000000215 3 6 0.000003730 -0.000000920 0.000002857 4 6 0.000002288 0.000004778 0.000000501 5 6 -0.000002840 0.000000320 -0.000001641 6 6 -0.000000534 -0.000000556 -0.000001221 7 1 -0.000000996 -0.000000293 -0.000000745 8 1 -0.000000222 -0.000000260 0.000000951 9 1 0.000000418 0.000000376 -0.000001876 10 6 0.000000533 0.000003104 0.000000284 11 6 -0.000001644 -0.000006367 0.000000526 12 1 0.000000504 -0.000000479 -0.000001092 13 1 0.000000760 0.000000259 0.000001013 14 1 0.000000562 0.000001025 -0.000000233 15 1 0.000000501 0.000000792 0.000000904 16 1 -0.000001358 0.000000179 -0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006367 RMS 0.000001846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003807 RMS 0.000001252 Search for a local minimum. Step number 14 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.88D-08 DEPred=-1.78D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.76D-02 DXMaxT set to 3.65D-01 ITU= 0 0 0 0 0 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00002 0.01186 0.01659 0.01808 0.02035 Eigenvalues --- 0.02087 0.02210 0.02320 0.02532 0.02661 Eigenvalues --- 0.02826 0.03488 0.03904 0.14816 0.15598 Eigenvalues --- 0.16000 0.16000 0.16002 0.16010 0.16025 Eigenvalues --- 0.16067 0.19530 0.22070 0.22919 0.24408 Eigenvalues --- 0.25004 0.33371 0.34153 0.34536 0.34769 Eigenvalues --- 0.34808 0.34976 0.35251 0.35677 0.35883 Eigenvalues --- 0.35972 0.36048 0.36536 0.53145 0.55129 Eigenvalues --- 0.56157 0.56585 Eigenvalue 1 is 1.69D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38424 -0.35670 -0.35577 -0.32823 0.26104 D23 D12 D24 D9 D21 1 0.25854 0.23999 0.23812 0.23336 0.23177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.41977461D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.89618 -0.53248 -0.47528 0.06613 0.04545 Iteration 1 RMS(Cart)= 0.00664844 RMS(Int)= 0.00001054 Iteration 2 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75558 0.00000 -0.00001 0.00000 0.00000 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00001 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00001 0.00000 0.00000 2.81088 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 -0.00001 0.00001 0.00000 2.78435 R9 2.53902 0.00000 0.00001 -0.00001 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A2 2.12943 0.00000 0.00000 -0.00001 -0.00001 2.12942 A3 2.04754 0.00000 -0.00001 0.00000 0.00000 2.04754 A4 2.13219 0.00000 0.00002 -0.00001 0.00000 2.13219 A5 2.12050 0.00000 -0.00001 0.00000 -0.00001 2.12049 A6 2.03050 0.00000 -0.00001 0.00001 0.00000 2.03050 A7 2.04475 0.00000 0.00003 0.00000 0.00001 2.04476 A8 2.09612 0.00000 -0.00002 0.00001 0.00000 2.09611 A9 2.14232 0.00000 0.00000 -0.00001 -0.00001 2.14231 A10 2.04475 0.00000 0.00003 0.00000 0.00002 2.04476 A11 2.14232 0.00000 -0.00001 -0.00001 -0.00001 2.14231 A12 2.09612 0.00000 -0.00002 0.00001 0.00000 2.09612 A13 2.13219 0.00000 0.00002 0.00000 0.00001 2.13219 A14 2.03050 0.00000 -0.00001 0.00001 0.00000 2.03050 A15 2.12050 0.00000 -0.00001 0.00000 -0.00001 2.12049 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04753 0.00000 -0.00001 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15343 0.00000 0.00001 -0.00001 0.00000 2.15343 A20 2.15867 0.00000 0.00001 -0.00001 0.00000 2.15867 A21 1.97108 0.00000 -0.00002 0.00002 0.00000 1.97108 A22 2.15865 0.00000 -0.00001 0.00001 0.00000 2.15866 A23 2.15341 0.00000 -0.00001 0.00001 0.00000 2.15341 A24 1.97112 0.00000 0.00001 -0.00002 -0.00001 1.97111 D1 0.00049 0.00000 -0.00049 0.00004 -0.00045 0.00004 D2 3.14135 0.00000 0.00011 0.00006 0.00017 3.14151 D3 -3.14100 0.00000 -0.00056 0.00002 -0.00054 -3.14154 D4 -0.00015 0.00000 0.00004 0.00004 0.00008 -0.00007 D5 0.00332 0.00000 -0.00267 -0.00007 -0.00274 0.00058 D6 -3.13834 0.00000 -0.00260 -0.00007 -0.00267 -3.14101 D7 -3.13837 0.00000 -0.00261 -0.00005 -0.00266 -3.14103 D8 0.00316 0.00000 -0.00254 -0.00005 -0.00259 0.00057 D9 -0.00772 0.00000 0.00638 0.00006 0.00644 -0.00128 D10 3.13299 0.00000 0.00713 0.00007 0.00719 3.14019 D11 3.13458 0.00000 0.00581 0.00004 0.00585 3.14043 D12 -0.00790 0.00000 0.00656 0.00005 0.00660 -0.00129 D13 0.01099 0.00000 -0.00899 -0.00012 -0.00911 0.00187 D14 -3.12965 0.00000 -0.00977 -0.00013 -0.00990 -3.13955 D15 -3.12970 0.00000 -0.00976 -0.00013 -0.00989 -3.13959 D16 0.01285 0.00000 -0.01054 -0.00014 -0.01067 0.00217 D17 0.00101 0.00000 -0.00085 0.00000 -0.00085 0.00016 D18 -3.14028 0.00000 -0.00110 -0.00001 -0.00111 -3.14139 D19 -3.14152 0.00000 -0.00006 0.00001 -0.00005 -3.14156 D20 0.00038 0.00000 -0.00031 0.00000 -0.00031 0.00007 D21 -0.00784 0.00000 0.00638 0.00009 0.00648 -0.00136 D22 3.13444 0.00000 0.00581 0.00010 0.00591 3.14035 D23 3.13283 0.00000 0.00713 0.00010 0.00724 3.14007 D24 -0.00808 0.00000 0.00656 0.00011 0.00667 -0.00141 D25 0.00034 0.00000 -0.00030 0.00002 -0.00028 0.00006 D26 -3.14156 0.00000 -0.00005 0.00003 -0.00003 -3.14158 D27 -3.14027 0.00000 -0.00110 0.00001 -0.00109 -3.14136 D28 0.00101 0.00000 -0.00085 0.00002 -0.00083 0.00018 D29 0.00062 0.00000 -0.00049 0.00000 -0.00049 0.00013 D30 -3.14091 0.00000 -0.00056 0.00000 -0.00056 -3.14147 D31 3.14149 0.00000 0.00011 0.00000 0.00010 -3.14159 D32 -0.00003 0.00000 0.00004 0.00000 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.019008 0.001800 NO RMS Displacement 0.006648 0.001200 NO Predicted change in Energy=-6.020989D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,16) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.08 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6775 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0073 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3152 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1655 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4957 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1556 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0987 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7458 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1553 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7459 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0987 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1653 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.339 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4957 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.678 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3151 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0069 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3825 -DE/DX = 0.0 ! ! A20 A(3,10,16) 123.6829 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.9346 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.6818 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.3814 -DE/DX = 0.0 ! ! A24 A(14,11,15) 112.9368 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0283 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9859 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0085 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1901 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.8135 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.8152 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1812 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.4422 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.5072 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5982 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.4524 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.6295 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.316 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.3185 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.736 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0579 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -179.9249 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.9956 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 0.0217 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.4491 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.59 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.4979 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -0.4629 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 0.0195 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -179.9979 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -179.9244 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) 0.0581 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0355 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -179.9608 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -180.0057 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -0.0019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.584468 -1.208433 -0.241873 2 6 0 -1.491995 -1.362399 0.530483 3 6 0 -0.657655 -0.221122 0.945589 4 6 0 -1.064401 1.126993 0.466362 5 6 0 -2.274634 1.206416 -0.370286 6 6 0 -2.988492 0.114267 -0.703982 7 1 0 0.722724 -1.394744 2.078651 8 1 0 -3.199447 -2.053512 -0.546637 9 1 0 -1.178014 -2.344717 0.883527 10 6 0 0.418200 -0.421286 1.725146 11 6 0 -0.377843 2.242452 0.765753 12 1 0 -2.564425 2.201352 -0.708357 13 1 0 -3.882033 0.175863 -1.322881 14 1 0 0.515867 2.251080 1.371981 15 1 0 -0.663653 3.225611 0.423662 16 1 0 1.068200 0.371792 2.064019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469303 1.473414 0.000000 4 C 2.875138 2.526663 1.487453 0.000000 5 C 2.438028 2.832440 2.526660 1.473415 0.000000 6 C 1.458189 2.438022 2.875130 2.469301 1.346750 7 H 4.044387 2.702379 2.136975 3.486036 4.663419 8 H 1.088687 2.133827 3.470605 3.962349 3.393156 9 H 2.129737 1.090033 2.187300 3.498529 3.922393 10 C 3.674885 2.441671 1.343592 2.485923 3.780424 11 C 4.218188 3.780428 2.485927 1.343594 2.441674 12 H 3.441604 3.922391 3.498527 2.187301 1.090032 13 H 2.183696 3.393154 3.962344 3.470604 2.133825 14 H 4.917808 4.218632 2.769611 2.140318 3.451624 15 H 4.877829 4.663411 3.486031 2.136965 2.702362 16 H 4.599591 3.451630 2.140329 2.769625 4.218646 6 7 8 9 10 6 C 0.000000 7 H 4.877836 0.000000 8 H 2.183695 4.765453 0.000000 9 H 3.441601 2.437945 2.493264 0.000000 10 C 4.218179 1.079500 4.573022 2.637386 0.000000 11 C 3.674886 4.020465 5.304633 4.657925 2.941024 12 H 2.129736 5.612902 4.305029 5.012282 4.657921 13 H 1.088690 5.936414 2.457354 4.305030 5.304627 14 H 4.599579 3.719436 6.001180 4.922313 2.697370 15 H 4.044369 5.099874 5.936402 5.612896 4.020464 16 H 4.917815 1.800060 5.559716 3.717319 1.079958 11 12 13 14 15 11 C 0.000000 12 H 2.637392 0.000000 13 H 4.573023 2.493258 0.000000 14 H 1.079955 3.717322 5.559706 0.000000 15 H 1.079498 2.437932 4.765433 1.800080 0.000000 16 H 2.697388 4.922330 6.001191 2.077429 3.719459 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 1.848856 -0.729081 0.004235 2 6 0 0.690584 -1.416205 0.006222 3 6 0 -0.620399 -0.743726 -0.000517 4 6 0 -0.620403 0.743726 0.000481 5 6 0 0.690579 1.416208 -0.006283 6 6 0 1.848850 0.729083 -0.004182 7 1 0 -1.762436 -2.549922 -0.008958 8 1 0 2.816150 -1.228643 0.008680 9 1 0 0.675023 -2.506111 0.012256 10 6 0 -1.750441 -1.470489 -0.008226 11 6 0 -1.750449 1.470488 0.008262 12 1 0 0.675019 2.506111 -0.012456 13 1 0 2.816144 1.228651 -0.008562 14 1 0 -2.740264 1.038601 0.014667 15 1 0 -1.762424 2.549920 0.009030 16 1 0 -2.740269 -1.038622 -0.014603 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179381 2.3558093 1.3601287 ********************************************************************** 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 -- -1.08633 -1.00941 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50335 -0.48948 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937887 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937890 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169429 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.843597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366011 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366008 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 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 0.853872 0.000000 0.000000 0.000000 14 H 0.000000 0.841794 0.000000 0.000000 15 H 0.000000 0.000000 0.843597 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.138147 2 C -0.169428 3 C 0.062113 4 C 0.062110 5 C -0.169429 6 C -0.138147 7 H 0.156403 8 H 0.146128 9 H 0.150736 10 C -0.366011 11 C -0.366008 12 H 0.150736 13 H 0.146128 14 H 0.158206 15 H 0.156403 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007981 2 C -0.018691 3 C 0.062113 4 C 0.062110 5 C -0.018692 6 C 0.007981 10 C -0.051403 11 C -0.051399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2469 Y= 0.0000 Z= 0.0000 Tot= 0.2469 N-N= 1.866671570263D+02 E-N=-3.231313349952D+02 KE=-2.480823687702D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8|SR2815|26-Feb-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-2.5844680386,-1.2084330382,-0.2418731965|C,-1.491995 1351,-1.362399213,0.5304833487|C,-0.6576547645,-0.2211219874,0.9455889 29|C,-1.0644008873,1.1269934293,0.466362224|C,-2.2746339547,1.20641567 98,-0.3702855469|C,-2.9884923557,0.1142666916,-0.7039815356|H,0.722723 6003,-1.3947437515,2.0786514441|H,-3.1994473754,-2.0535120481,-0.54663 68868|H,-1.178013646,-2.3447170538,0.8835269343|C,0.4182000423,-0.4212 863531,1.7251462463|C,-0.3778425227,2.2424518333,0.7657534563|H,-2.564 4253907,2.2013516673,-0.7083574233|H,-3.8820332151,0.1758626699,-1.322 8811622|H,0.5158667655,2.2510800325,1.3719808006|H,-0.6636532647,3.225 6112306,0.4236618973|H,1.0682001425,0.3717922109,2.0640194708||Version =EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=3.529e-009|RMSF=1.846e-0 06|Dipole=-0.0757323,-0.0393376,-0.0463609|PG=C01 [X(C8H8)]||@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 16:12:14 2018. 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\Xylylene_OptFreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5844680386,-1.2084330382,-0.2418731965 C,0,-1.4919951351,-1.362399213,0.5304833487 C,0,-0.6576547645,-0.2211219874,0.945588929 C,0,-1.0644008873,1.1269934293,0.466362224 C,0,-2.2746339547,1.2064156798,-0.3702855469 C,0,-2.9884923557,0.1142666916,-0.7039815356 H,0,0.7227236003,-1.3947437515,2.0786514441 H,0,-3.1994473754,-2.0535120481,-0.5466368868 H,0,-1.178013646,-2.3447170538,0.8835269343 C,0,0.4182000423,-0.4212863531,1.7251462463 C,0,-0.3778425227,2.2424518333,0.7657534563 H,0,-2.5644253907,2.2013516673,-0.7083574233 H,0,-3.8820332151,0.1758626699,-1.3228811622 H,0,0.5158667655,2.2510800325,1.3719808006 H,0,-0.6636532647,3.2256112306,0.4236618973 H,0,1.0682001425,0.3717922109,2.0640194708 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.08 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.08 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6775 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0073 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3152 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1655 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4957 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3388 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1556 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.0987 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7458 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1553 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7459 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.0987 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1653 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.339 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4957 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.678 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3151 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.0069 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3825 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 123.6829 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 112.9346 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.6818 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 123.3814 calculate D2E/DX2 analytically ! ! A24 A(14,11,15) 112.9368 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0283 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9859 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.966 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0085 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1901 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.8135 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8152 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1812 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.4422 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 179.5072 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5982 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.4524 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.6295 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.316 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.3185 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.736 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.0579 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -179.9249 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.9956 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) 0.0217 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.4491 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.59 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 179.4979 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -0.4629 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 0.0195 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -179.9979 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) -179.9244 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) 0.0581 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0355 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) -179.9608 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) 179.9943 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) -0.0019 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 -2.584468 -1.208433 -0.241873 2 6 0 -1.491995 -1.362399 0.530483 3 6 0 -0.657655 -0.221122 0.945589 4 6 0 -1.064401 1.126993 0.466362 5 6 0 -2.274634 1.206416 -0.370286 6 6 0 -2.988492 0.114267 -0.703982 7 1 0 0.722724 -1.394744 2.078651 8 1 0 -3.199447 -2.053512 -0.546637 9 1 0 -1.178014 -2.344717 0.883527 10 6 0 0.418200 -0.421286 1.725146 11 6 0 -0.377843 2.242452 0.765753 12 1 0 -2.564425 2.201352 -0.708357 13 1 0 -3.882033 0.175863 -1.322881 14 1 0 0.515867 2.251080 1.371981 15 1 0 -0.663653 3.225611 0.423662 16 1 0 1.068200 0.371792 2.064019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469303 1.473414 0.000000 4 C 2.875138 2.526663 1.487453 0.000000 5 C 2.438028 2.832440 2.526660 1.473415 0.000000 6 C 1.458189 2.438022 2.875130 2.469301 1.346750 7 H 4.044387 2.702379 2.136975 3.486036 4.663419 8 H 1.088687 2.133827 3.470605 3.962349 3.393156 9 H 2.129737 1.090033 2.187300 3.498529 3.922393 10 C 3.674885 2.441671 1.343592 2.485923 3.780424 11 C 4.218188 3.780428 2.485927 1.343594 2.441674 12 H 3.441604 3.922391 3.498527 2.187301 1.090032 13 H 2.183696 3.393154 3.962344 3.470604 2.133825 14 H 4.917808 4.218632 2.769611 2.140318 3.451624 15 H 4.877829 4.663411 3.486031 2.136965 2.702362 16 H 4.599591 3.451630 2.140329 2.769625 4.218646 6 7 8 9 10 6 C 0.000000 7 H 4.877836 0.000000 8 H 2.183695 4.765453 0.000000 9 H 3.441601 2.437945 2.493264 0.000000 10 C 4.218179 1.079500 4.573022 2.637386 0.000000 11 C 3.674886 4.020465 5.304633 4.657925 2.941024 12 H 2.129736 5.612902 4.305029 5.012282 4.657921 13 H 1.088690 5.936414 2.457354 4.305030 5.304627 14 H 4.599579 3.719436 6.001180 4.922313 2.697370 15 H 4.044369 5.099874 5.936402 5.612896 4.020464 16 H 4.917815 1.800060 5.559716 3.717319 1.079958 11 12 13 14 15 11 C 0.000000 12 H 2.637392 0.000000 13 H 4.573023 2.493258 0.000000 14 H 1.079955 3.717322 5.559706 0.000000 15 H 1.079498 2.437932 4.765433 1.800080 0.000000 16 H 2.697388 4.922330 6.001191 2.077429 3.719459 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 1.848856 -0.729081 0.004235 2 6 0 0.690584 -1.416205 0.006222 3 6 0 -0.620399 -0.743726 -0.000517 4 6 0 -0.620403 0.743726 0.000481 5 6 0 0.690579 1.416208 -0.006283 6 6 0 1.848850 0.729083 -0.004182 7 1 0 -1.762436 -2.549922 -0.008958 8 1 0 2.816150 -1.228643 0.008680 9 1 0 0.675023 -2.506111 0.012256 10 6 0 -1.750441 -1.470489 -0.008226 11 6 0 -1.750449 1.470488 0.008262 12 1 0 0.675019 2.506111 -0.012456 13 1 0 2.816144 1.228651 -0.008562 14 1 0 -2.740264 1.038601 0.014667 15 1 0 -1.762424 2.549920 0.009030 16 1 0 -2.740269 -1.038622 -0.014603 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179381 2.3558093 1.3601287 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 186.6671570263 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\Final Files\Xylylene_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872904874945E-01 A.U. after 2 cycles NFock= 1 Conv=0.55D-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=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-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=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 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 -- -1.08633 -1.00941 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50335 -0.48948 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937887 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937890 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169429 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 0.843597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366011 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366008 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 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 0.853872 0.000000 0.000000 0.000000 14 H 0.000000 0.841794 0.000000 0.000000 15 H 0.000000 0.000000 0.843597 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.138147 2 C -0.169428 3 C 0.062113 4 C 0.062110 5 C -0.169429 6 C -0.138147 7 H 0.156403 8 H 0.146128 9 H 0.150736 10 C -0.366011 11 C -0.366008 12 H 0.150736 13 H 0.146128 14 H 0.158206 15 H 0.156403 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007981 2 C -0.018691 3 C 0.062113 4 C 0.062110 5 C -0.018692 6 C 0.007981 10 C -0.051403 11 C -0.051399 APT charges: 1 1 C -0.153138 2 C -0.193720 3 C 0.072241 4 C 0.072235 5 C -0.193721 6 C -0.153136 7 H 0.221132 8 H 0.178364 9 H 0.172883 10 C -0.463331 11 C -0.463325 12 H 0.172883 13 H 0.178363 14 H 0.165546 15 H 0.221131 16 H 0.165547 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025226 2 C -0.020838 3 C 0.072241 4 C 0.072235 5 C -0.020839 6 C 0.025227 10 C -0.076652 11 C -0.076649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2469 Y= 0.0000 Z= 0.0000 Tot= 0.2469 N-N= 1.866671570263D+02 E-N=-3.231313349971D+02 KE=-2.480823687557D+01 Exact polarizability: 107.317 0.000 101.899 0.000 0.160 13.027 Approx polarizability: 84.766 0.000 65.480 0.000 0.050 8.425 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.8708 -0.1736 -0.0136 0.4530 2.1141 2.2626 Low frequencies --- 6.0515 194.4258 337.1150 Diagonal vibrational polarizability: 2.7043368 2.6605950 10.8002722 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 -- 6.0495 194.4258 337.1150 Red. masses -- 3.1294 3.1732 2.5156 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8177 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 0.01 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 10 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 0.03 0.00 13 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 14 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 15 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 0.49 0.00 4 5 6 A A A Frequencies -- 386.2983 410.8977 419.8562 Red. masses -- 2.0942 2.2759 2.9209 Frc consts -- 0.1841 0.2264 0.3034 IR Inten -- 0.0001 9.3080 2.1135 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.01 0.00 -0.11 -0.07 0.02 -0.01 3 6 0.00 0.00 -0.10 0.00 -0.01 0.20 0.02 0.19 0.01 4 6 0.00 0.00 0.10 0.00 -0.01 0.20 -0.02 0.19 0.01 5 6 0.00 0.00 0.09 -0.01 0.00 -0.11 0.07 0.02 -0.01 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 -0.13 -0.01 0.01 -0.47 0.47 -0.05 -0.01 8 1 0.00 0.00 0.58 0.01 0.01 -0.02 -0.04 -0.18 0.00 9 1 0.00 0.00 -0.10 0.01 -0.01 -0.45 -0.22 0.02 -0.02 10 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 12 1 0.00 0.00 0.10 -0.01 -0.01 -0.45 0.22 0.02 -0.02 13 1 0.00 0.00 -0.58 -0.01 0.01 -0.02 0.04 -0.18 0.00 14 1 0.00 0.00 -0.30 0.00 0.02 0.13 -0.06 -0.32 0.01 15 1 0.00 0.00 0.13 0.01 0.01 -0.47 -0.47 -0.05 -0.01 16 1 0.00 0.00 0.30 0.00 0.02 0.13 0.06 -0.32 0.01 7 8 9 A A A Frequencies -- 473.5628 553.9478 576.4559 Red. masses -- 4.7259 6.8499 1.0732 Frc consts -- 0.6244 1.2384 0.2101 IR Inten -- 0.4104 0.8625 12.3109 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 0.01 2 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 -0.02 3 6 0.19 0.01 -0.01 -0.17 0.02 0.00 0.00 0.00 0.05 4 6 -0.19 0.01 -0.01 -0.17 -0.02 0.00 0.00 0.00 0.05 5 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 -0.02 6 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 0.01 7 1 -0.13 0.18 0.02 -0.16 -0.02 -0.01 0.00 0.00 0.43 8 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 -0.11 9 1 0.08 -0.11 0.01 0.04 0.33 0.01 0.00 0.00 -0.25 10 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.01 11 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 -0.01 12 1 -0.08 -0.11 0.01 0.04 -0.33 -0.01 0.00 0.00 -0.25 13 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 -0.11 14 1 -0.20 0.40 0.00 -0.17 0.03 -0.01 0.00 0.00 -0.48 15 1 0.13 0.18 0.02 -0.16 0.02 0.01 0.00 0.00 0.43 16 1 0.20 0.40 0.00 -0.17 -0.03 0.01 0.00 0.00 -0.48 10 11 12 A A A Frequencies -- 594.9913 707.7330 805.4790 Red. masses -- 1.1190 2.6660 1.2636 Frc consts -- 0.2334 0.7868 0.4830 IR Inten -- 0.0008 0.0009 72.9927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 8 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 14 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 15 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 16 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6124 836.6704 895.7800 Red. masses -- 5.9844 3.4510 1.5249 Frc consts -- 2.3570 1.4233 0.7209 IR Inten -- 1.9658 0.7515 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.23 0.00 -0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.23 -0.01 -0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 -0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.02 -0.06 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 8 1 0.34 -0.05 0.03 -0.14 -0.11 0.00 0.00 0.00 0.39 9 1 -0.09 0.21 0.02 -0.26 0.15 0.00 0.00 0.00 0.56 10 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 11 6 0.15 -0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.09 0.21 0.02 -0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 -0.34 -0.05 0.03 -0.14 0.11 0.00 0.00 0.00 -0.39 14 1 0.22 -0.23 -0.01 0.03 0.11 0.00 0.00 0.00 0.10 15 1 0.02 -0.06 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 16 1 -0.22 -0.23 -0.01 0.03 -0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.4974 954.1748 958.9144 Red. masses -- 1.5681 1.5647 1.4496 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9344 2.6769 0.0359 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 4 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 5 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 8 1 0.08 0.05 0.00 0.08 0.16 -0.01 0.00 0.00 -0.42 9 1 0.05 -0.07 0.00 0.11 -0.08 0.01 0.00 0.00 0.54 10 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 1 0.05 0.07 0.00 -0.11 -0.08 0.01 0.00 0.00 0.54 13 1 0.08 -0.05 0.00 -0.08 0.16 -0.01 0.00 0.00 -0.42 14 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 15 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 16 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7658 1029.2087 1036.7978 Red. masses -- 1.6671 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0044 187.9377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 8 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 0.01 9 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 11 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 12 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 14 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 -0.49 15 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 -0.49 16 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1347 1163.6171 1194.5546 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3480 16.1375 3.3855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 8 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 9 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 10 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -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 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 13 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 14 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 15 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -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 -- 1268.0681 1314.9764 1330.1184 Red. masses -- 1.3564 1.2501 1.1721 Frc consts -- 1.2850 1.2736 1.2218 IR Inten -- 0.0114 7.4002 33.1721 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 3 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 4 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 5 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 6 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 7 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 8 1 0.00 0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 9 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 10 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 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 0.67 0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 13 1 0.00 0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 14 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 15 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 16 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6442 1378.1301 1414.9253 Red. masses -- 1.5154 1.7719 6.0128 Frc consts -- 1.6385 1.9828 7.0924 IR Inten -- 2.0691 4.0715 23.3433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 2 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 3 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 4 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 5 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 6 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 7 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 8 1 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 9 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 10 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 1 -0.20 0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 13 1 -0.15 0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 14 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 15 1 0.34 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 16 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1715.7570 1748.5776 1748.6521 Red. masses -- 10.1086 9.7323 9.4675 Frc consts -- 17.5329 17.5322 17.0566 IR Inten -- 0.3037 1.3463 0.8841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 -0.10 -0.10 0.00 -0.25 -0.15 0.00 2 6 0.40 0.18 0.00 0.07 0.06 0.00 0.22 0.11 0.00 3 6 -0.14 -0.08 0.00 0.35 0.30 0.00 0.33 0.19 0.00 4 6 -0.14 0.08 0.00 0.37 -0.31 0.00 -0.30 0.17 0.00 5 6 0.40 -0.18 0.00 0.08 -0.07 0.00 -0.22 0.11 0.00 6 6 -0.31 0.30 0.00 -0.12 0.11 0.00 0.24 -0.14 0.00 7 1 0.01 0.06 0.00 -0.02 -0.19 0.00 0.03 -0.17 0.00 8 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 -0.05 0.19 0.00 9 1 -0.04 0.16 0.00 0.11 0.07 0.00 0.04 0.11 0.00 10 6 0.07 0.06 0.00 -0.30 -0.20 0.00 -0.29 -0.18 0.00 11 6 0.07 -0.06 0.00 -0.32 0.21 0.00 0.27 -0.16 0.00 12 1 -0.04 -0.16 0.00 0.11 -0.08 0.00 -0.03 0.10 0.00 13 1 -0.22 0.05 0.00 -0.08 -0.01 0.00 0.04 0.19 0.00 14 1 0.03 0.01 0.00 -0.18 -0.10 0.00 0.16 0.09 0.00 15 1 0.01 -0.06 0.00 -0.02 0.20 0.00 -0.03 -0.16 0.00 16 1 0.03 -0.01 0.00 -0.17 0.09 0.00 -0.17 0.10 0.00 34 35 36 A A A Frequencies -- 1766.0095 2726.9627 2727.0313 Red. masses -- 9.7945 1.0956 1.0942 Frc consts -- 17.9977 4.8003 4.7941 IR Inten -- 0.0368 42.8455 37.6397 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 -0.14 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.12 0.00 0.04 0.50 0.00 0.03 0.42 0.00 8 1 0.04 -0.20 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 9 1 0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 10 6 -0.19 -0.12 0.00 0.04 -0.06 0.00 0.03 -0.05 0.00 11 6 0.19 -0.12 0.00 0.03 0.05 0.00 -0.04 -0.06 0.00 12 1 -0.10 -0.15 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 13 1 -0.04 -0.20 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 14 1 0.10 0.04 0.00 -0.45 -0.16 0.00 0.53 0.19 0.00 15 1 -0.02 -0.12 0.00 0.03 -0.42 0.00 -0.04 0.51 0.00 16 1 -0.10 0.04 0.00 -0.54 0.19 0.00 -0.44 0.16 0.00 37 38 39 A A A Frequencies -- 2744.9784 2748.5937 2755.6087 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.4996 39.1556 98.3438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 8 1 0.40 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 9 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.54 0.00 0.01 -0.60 0.00 0.01 -0.44 0.00 13 1 -0.40 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 0.00 14 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 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 -- 2764.4269 2781.9094 2788.6771 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.3923 238.8475 115.3199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.53 0.00 8 1 0.54 -0.27 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 9 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 10 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 12 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 13 1 0.54 0.27 0.00 0.03 0.02 0.00 -0.06 -0.03 0.00 14 1 0.07 0.03 0.00 -0.43 -0.19 0.00 0.42 0.18 0.00 15 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.53 0.00 16 1 0.07 -0.03 0.00 0.43 -0.19 0.00 0.42 -0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 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 -- 560.83775 766.081211326.89002 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00004 Z 0.00000 0.00004 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) 0.15444 0.11306 0.06528 Rotational constants (GHZ): 3.21794 2.35581 1.36013 Zero-point vibrational energy 325782.5 (Joules/Mol) 77.86389 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.70 279.74 485.03 555.80 591.19 (Kelvin) 604.08 681.35 797.01 829.39 856.06 1018.27 1158.90 1176.36 1203.78 1288.83 1368.99 1372.84 1379.66 1415.42 1480.80 1491.72 1581.41 1674.18 1718.70 1824.46 1891.96 1913.74 1949.03 1982.82 2035.76 2468.59 2515.81 2515.92 2540.89 3923.49 3923.58 3949.41 3954.61 3964.70 3977.39 4002.54 4012.28 Zero-point correction= 0.124084 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090796 Sum of electronic and zero-point Energies= 0.211375 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178086 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 87.061 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.389 Vibration 1 0.593 1.987 9.010 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.447 0.923 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.172551D-41 -41.763083 -96.163053 Total V=0 0.204871D+16 15.311480 35.255986 Vib (Bot) 0.153003D-54 -54.815300 -126.216893 Vib (Bot) 1 0.342535D+02 1.534705 3.533790 Vib (Bot) 2 0.102772D+01 0.011874 0.027341 Vib (Bot) 3 0.551807D+00 -0.258212 -0.594556 Vib (Bot) 4 0.465975D+00 -0.331638 -0.763624 Vib (Bot) 5 0.430285D+00 -0.366243 -0.843306 Vib (Bot) 6 0.418259D+00 -0.378555 -0.871654 Vib (Bot) 7 0.355111D+00 -0.449636 -1.035326 Vib (Bot) 8 0.282224D+00 -0.549406 -1.265055 Vib (Bot) 9 0.265281D+00 -0.576294 -1.326966 Vib (Bot) 10 0.252253D+00 -0.598163 -1.377322 Vib (V=0) 0.181662D+03 2.259263 5.202145 Vib (V=0) 1 0.347572D+02 1.541045 3.548386 Vib (V=0) 2 0.164289D+01 0.215609 0.496459 Vib (V=0) 3 0.124464D+01 0.095044 0.218848 Vib (V=0) 4 0.118347D+01 0.073158 0.168452 Vib (V=0) 5 0.115966D+01 0.064329 0.148123 Vib (V=0) 6 0.115187D+01 0.061405 0.141391 Vib (V=0) 7 0.111327D+01 0.046602 0.107304 Vib (V=0) 8 0.107415D+01 0.031066 0.071531 Vib (V=0) 9 0.106602D+01 0.027764 0.063928 Vib (V=0) 10 0.106003D+01 0.025317 0.058296 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270284D+06 5.431820 12.507228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000996 0.000002162 0.000000441 2 6 -0.000002698 -0.000004121 0.000000214 3 6 0.000003730 -0.000000921 0.000002858 4 6 0.000002287 0.000004778 0.000000501 5 6 -0.000002840 0.000000320 -0.000001641 6 6 -0.000000534 -0.000000556 -0.000001221 7 1 -0.000000995 -0.000000293 -0.000000745 8 1 -0.000000222 -0.000000260 0.000000951 9 1 0.000000418 0.000000376 -0.000001876 10 6 0.000000533 0.000003104 0.000000284 11 6 -0.000001644 -0.000006367 0.000000526 12 1 0.000000504 -0.000000478 -0.000001091 13 1 0.000000759 0.000000259 0.000001013 14 1 0.000000562 0.000001025 -0.000000233 15 1 0.000000501 0.000000792 0.000000904 16 1 -0.000001358 0.000000179 -0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006367 RMS 0.000001845 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003807 RMS 0.000001252 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 --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10592 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15350 0.16555 Eigenvalues --- 0.18514 0.26235 0.26377 0.26901 0.26946 Eigenvalues --- 0.27528 0.27962 0.28032 0.28087 0.37883 Eigenvalues --- 0.38725 0.39902 0.42609 0.66343 0.71790 Eigenvalues --- 0.75015 0.76601 Angle between quadratic step and forces= 87.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00607945 RMS(Int)= 0.00000844 Iteration 2 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75558 0.00000 0.00000 -0.00001 -0.00001 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00000 0.00001 0.00001 2.81088 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A2 2.12943 0.00000 0.00000 -0.00001 -0.00001 2.12942 A3 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A4 2.13219 0.00000 0.00000 0.00001 0.00000 2.13219 A5 2.12050 0.00000 0.00000 -0.00001 -0.00001 2.12049 A6 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A7 2.04475 0.00000 0.00000 0.00002 0.00001 2.04476 A8 2.09612 0.00000 0.00000 -0.00001 0.00000 2.09612 A9 2.14232 0.00000 0.00000 -0.00001 -0.00001 2.14231 A10 2.04475 0.00000 0.00000 0.00002 0.00002 2.04476 A11 2.14232 0.00000 0.00000 -0.00002 -0.00001 2.14231 A12 2.09612 0.00000 0.00000 -0.00001 0.00000 2.09612 A13 2.13219 0.00000 0.00000 0.00001 0.00001 2.13219 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12050 0.00000 0.00000 -0.00001 -0.00001 2.12049 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15342 A20 2.15867 0.00000 0.00000 -0.00001 -0.00001 2.15867 A21 1.97108 0.00000 0.00000 0.00002 0.00002 1.97110 A22 2.15865 0.00000 0.00000 0.00001 0.00001 2.15867 A23 2.15341 0.00000 0.00000 0.00001 0.00001 2.15342 A24 1.97112 0.00000 0.00000 -0.00002 -0.00002 1.97110 D1 0.00049 0.00000 0.00000 -0.00036 -0.00036 0.00014 D2 3.14135 0.00000 0.00000 0.00021 0.00021 3.14155 D3 -3.14100 0.00000 0.00000 -0.00044 -0.00044 -3.14144 D4 -0.00015 0.00000 0.00000 0.00013 0.00013 -0.00002 D5 0.00332 0.00000 0.00000 -0.00252 -0.00252 0.00080 D6 -3.13834 0.00000 0.00000 -0.00248 -0.00248 -3.14082 D7 -3.13837 0.00000 0.00000 -0.00245 -0.00245 -3.14082 D8 0.00316 0.00000 0.00000 -0.00240 -0.00240 0.00076 D9 -0.00772 0.00000 0.00000 0.00584 0.00584 -0.00187 D10 3.13299 0.00000 0.00000 0.00651 0.00651 3.13950 D11 3.13458 0.00000 0.00000 0.00530 0.00530 3.13988 D12 -0.00790 0.00000 0.00000 0.00597 0.00597 -0.00193 D13 0.01099 0.00000 0.00000 -0.00834 -0.00834 0.00265 D14 -3.12965 0.00000 0.00000 -0.00907 -0.00907 -3.13872 D15 -3.12970 0.00000 0.00000 -0.00902 -0.00902 -3.13872 D16 0.01285 0.00000 0.00000 -0.00975 -0.00975 0.00310 D17 0.00101 0.00000 0.00000 -0.00076 -0.00076 0.00025 D18 -3.14028 0.00000 0.00000 -0.00099 -0.00099 -3.14127 D19 -3.14152 0.00000 0.00000 -0.00006 -0.00006 -3.14158 D20 0.00038 0.00000 0.00000 -0.00029 -0.00029 0.00009 D21 -0.00784 0.00000 0.00000 0.00596 0.00596 -0.00188 D22 3.13444 0.00000 0.00000 0.00545 0.00545 3.13988 D23 3.13283 0.00000 0.00000 0.00667 0.00667 3.13950 D24 -0.00808 0.00000 0.00000 0.00615 0.00615 -0.00193 D25 0.00034 0.00000 0.00000 -0.00025 -0.00025 0.00009 D26 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D27 -3.14027 0.00000 0.00000 -0.00100 -0.00100 -3.14127 D28 0.00101 0.00000 0.00000 -0.00077 -0.00077 0.00025 D29 0.00062 0.00000 0.00000 -0.00048 -0.00048 0.00014 D30 -3.14091 0.00000 0.00000 -0.00053 -0.00053 -3.14144 D31 3.14149 0.00000 0.00000 0.00006 0.00006 3.14155 D32 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.017407 0.001800 NO RMS Displacement 0.006079 0.001200 NO Predicted change in Energy=-6.354592D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,16) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.08 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6775 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0073 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3152 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1655 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4957 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1556 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0987 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7458 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1553 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7459 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0987 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1653 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.339 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4957 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.678 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3151 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0069 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3825 -DE/DX = 0.0 ! ! A20 A(3,10,16) 123.6829 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.9346 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.6818 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.3814 -DE/DX = 0.0 ! ! A24 A(14,11,15) 112.9368 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0283 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9859 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0085 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1901 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.8135 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.8152 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1812 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.4422 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.5072 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5982 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.4524 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.6295 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.316 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.3185 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.736 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0579 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -179.9249 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.9956 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 0.0217 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.4491 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.59 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.4979 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -0.4629 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 0.0195 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -179.9979 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -179.9244 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) 0.0581 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0355 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -179.9608 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 179.9943 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -0.0019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C8H8|SR2815|26-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.5844680386,-1.2084330382,-0.2418731965|C,-1.4 919951351,-1.362399213,0.5304833487|C,-0.6576547645,-0.2211219874,0.94 5588929|C,-1.0644008873,1.1269934293,0.466362224|C,-2.2746339547,1.206 4156798,-0.3702855469|C,-2.9884923557,0.1142666916,-0.7039815356|H,0.7 227236003,-1.3947437515,2.0786514441|H,-3.1994473754,-2.0535120481,-0. 5466368868|H,-1.178013646,-2.3447170538,0.8835269343|C,0.4182000423,-0 .4212863531,1.7251462463|C,-0.3778425227,2.2424518333,0.7657534563|H,- 2.5644253907,2.2013516673,-0.7083574233|H,-3.8820332151,0.1758626699,- 1.3228811622|H,0.5158667655,2.2510800325,1.3719808006|H,-0.6636532647, 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 16:12:17 2018.