Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1140. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exe rcise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.75042 1.47043 0.22988 C 0.62062 0.74378 0.01003 C 0.62059 -0.74379 -0.00993 C 1.75038 -1.47046 -0.22979 H -0.67428 2.50565 -0.34975 C -0.69077 1.41592 -0.17988 C -0.6908 -1.41591 0.17989 C -1.84886 -0.72912 0.1199 C -1.84884 0.72915 -0.11994 H -0.67433 -2.50564 0.34976 H -2.81608 -1.22862 0.2398 H -2.81604 1.22869 -0.2399 H 1.76204 2.55004 0.24967 H 2.74014 1.03788 0.40953 H 2.74012 -1.03793 -0.41001 H 1.76199 -2.55008 -0.25004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3612 estimate D2E/DX2 ! ! R2 R(1,13) 1.0799 estimate D2E/DX2 ! ! R3 R(1,14) 1.095 estimate D2E/DX2 ! ! R4 R(2,3) 1.4877 estimate D2E/DX2 ! ! R5 R(2,6) 1.4858 estimate D2E/DX2 ! ! R6 R(3,4) 1.3612 estimate D2E/DX2 ! ! R7 R(3,7) 1.4858 estimate D2E/DX2 ! ! R8 R(4,15) 1.0951 estimate D2E/DX2 ! ! R9 R(4,16) 1.0799 estimate D2E/DX2 ! ! R10 R(5,6) 1.103 estimate D2E/DX2 ! ! R11 R(6,9) 1.3477 estimate D2E/DX2 ! ! R12 R(7,8) 1.3477 estimate D2E/DX2 ! ! R13 R(7,10) 1.103 estimate D2E/DX2 ! ! R14 R(8,9) 1.4779 estimate D2E/DX2 ! ! R15 R(8,11) 1.0952 estimate D2E/DX2 ! ! R16 R(9,12) 1.0952 estimate D2E/DX2 ! ! A1 A(2,1,13) 123.0664 estimate D2E/DX2 ! ! A2 A(2,1,14) 124.4622 estimate D2E/DX2 ! ! A3 A(13,1,14) 112.4708 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.41 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.7797 estimate D2E/DX2 ! ! A6 A(3,2,6) 116.7824 estimate D2E/DX2 ! ! A7 A(2,3,4) 122.4088 estimate D2E/DX2 ! ! A8 A(2,3,7) 116.7847 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.7785 estimate D2E/DX2 ! ! A10 A(3,4,15) 124.4647 estimate D2E/DX2 ! ! A11 A(3,4,16) 123.0709 estimate D2E/DX2 ! ! A12 A(15,4,16) 112.4637 estimate D2E/DX2 ! ! A13 A(2,6,5) 116.9634 estimate D2E/DX2 ! ! A14 A(2,6,9) 121.4806 estimate D2E/DX2 ! ! A15 A(5,6,9) 121.5425 estimate D2E/DX2 ! ! A16 A(3,7,8) 121.4797 estimate D2E/DX2 ! ! A17 A(3,7,10) 116.9635 estimate D2E/DX2 ! ! A18 A(8,7,10) 121.5433 estimate D2E/DX2 ! ! A19 A(7,8,9) 120.667 estimate D2E/DX2 ! ! A20 A(7,8,11) 121.4382 estimate D2E/DX2 ! ! A21 A(9,8,11) 117.8937 estimate D2E/DX2 ! ! A22 A(6,9,8) 120.6671 estimate D2E/DX2 ! ! A23 A(6,9,12) 121.4376 estimate D2E/DX2 ! ! A24 A(8,9,12) 117.8942 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -179.8038 estimate D2E/DX2 ! ! D2 D(13,1,2,6) -1.7868 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -0.088 estimate D2E/DX2 ! ! D4 D(14,1,2,6) 177.929 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -21.0673 estimate D2E/DX2 ! ! D6 D(1,2,3,7) 160.8457 estimate D2E/DX2 ! ! D7 D(6,2,3,4) 160.8411 estimate D2E/DX2 ! ! D8 D(6,2,3,7) -17.2459 estimate D2E/DX2 ! ! D9 D(1,2,6,5) 12.7138 estimate D2E/DX2 ! ! D10 D(1,2,6,9) -165.9686 estimate D2E/DX2 ! ! D11 D(3,2,6,5) -169.1614 estimate D2E/DX2 ! ! D12 D(3,2,6,9) 12.1561 estimate D2E/DX2 ! ! D13 D(2,3,4,15) -0.1225 estimate D2E/DX2 ! ! D14 D(2,3,4,16) -179.7759 estimate D2E/DX2 ! ! D15 D(7,3,4,15) 177.8898 estimate D2E/DX2 ! ! D16 D(7,3,4,16) -1.7637 estimate D2E/DX2 ! ! D17 D(2,3,7,8) 12.155 estimate D2E/DX2 ! ! D18 D(2,3,7,10) -169.1613 estimate D2E/DX2 ! ! D19 D(4,3,7,8) -165.9651 estimate D2E/DX2 ! ! D20 D(4,3,7,10) 12.7185 estimate D2E/DX2 ! ! D21 D(2,6,9,8) -0.8614 estimate D2E/DX2 ! ! D22 D(2,6,9,12) 178.7468 estimate D2E/DX2 ! ! D23 D(5,6,9,8) -179.4835 estimate D2E/DX2 ! ! D24 D(5,6,9,12) 0.1247 estimate D2E/DX2 ! ! D25 D(3,7,8,9) -0.8599 estimate D2E/DX2 ! ! D26 D(3,7,8,11) 178.7478 estimate D2E/DX2 ! ! D27 D(10,7,8,9) -179.4833 estimate D2E/DX2 ! ! D28 D(10,7,8,11) 0.1245 estimate D2E/DX2 ! ! D29 D(7,8,9,6) -5.1707 estimate D2E/DX2 ! ! D30 D(7,8,9,12) 175.2075 estimate D2E/DX2 ! ! D31 D(11,8,9,6) 175.2079 estimate D2E/DX2 ! ! D32 D(11,8,9,12) -4.4139 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750418 1.470429 0.229876 2 6 0 0.620616 0.743783 0.010034 3 6 0 0.620585 -0.743786 -0.009929 4 6 0 1.750383 -1.470464 -0.229793 5 1 0 -0.674279 2.505645 -0.349752 6 6 0 -0.690767 1.415920 -0.179876 7 6 0 -0.690802 -1.415914 0.179888 8 6 0 -1.848858 -0.729120 0.119899 9 6 0 -1.848835 0.729154 -0.119943 10 1 0 -0.674330 -2.505636 0.349760 11 1 0 -2.816078 -1.228624 0.239802 12 1 0 -2.816040 1.228691 -0.239901 13 1 0 1.762040 2.550041 0.249674 14 1 0 2.740144 1.037878 0.409529 15 1 0 2.740119 -1.037933 -0.410012 16 1 0 1.761985 -2.550077 -0.250043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361175 0.000000 3 C 2.497354 1.487703 0.000000 4 C 2.976600 2.497355 1.361192 0.000000 5 H 2.699407 2.215932 3.514392 4.658628 0.000000 6 C 2.475935 1.485786 2.532362 3.780598 1.103010 7 C 3.780612 2.532382 1.485773 2.475924 3.957198 8 C 4.219585 2.877467 2.472897 3.691397 3.473314 9 C 3.691407 2.472913 2.877445 4.219568 2.142035 10 H 4.658634 3.514402 2.215919 2.699388 5.059867 11 H 5.304514 3.969137 3.479668 4.596909 4.345071 12 H 4.596919 3.479685 3.969124 5.304504 2.495961 13 H 1.079856 2.150080 3.495656 4.049010 2.509369 14 H 1.094958 2.176807 2.800500 2.771306 3.793301 15 H 2.771434 2.800579 2.176927 1.095052 4.921249 16 H 4.049065 3.495694 2.150148 1.079865 5.612989 6 7 8 9 10 6 C 0.000000 7 C 2.854595 0.000000 8 C 2.456061 1.347731 0.000000 9 C 1.347724 2.456065 1.477866 0.000000 10 H 3.957194 1.103006 2.142046 3.473320 0.000000 11 H 3.418580 2.134354 1.095169 2.213113 2.495984 12 H 2.134348 3.418595 2.213125 1.095177 4.345091 13 H 2.736239 4.663701 4.879377 4.060870 5.613002 14 H 3.501637 4.224360 4.925963 4.629728 4.921249 15 H 4.224374 3.501724 4.629782 4.925976 3.793398 16 H 4.663695 2.736299 4.060902 4.879375 2.509456 11 12 13 14 15 11 H 0.000000 12 H 2.503700 0.000000 13 H 5.936124 4.790038 0.000000 14 H 6.003119 5.597263 1.808004 0.000000 15 H 5.597316 6.003118 3.776954 2.231734 0.000000 16 H 4.790078 5.936119 5.124541 3.776937 1.808014 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 1.750418 -1.469980 -0.232733 2 6 0 0.620616 -0.743762 -0.011479 3 6 0 0.620585 0.743765 0.011374 4 6 0 1.750383 1.470015 0.232649 5 1 0 -0.674279 -2.506320 0.344883 6 6 0 -0.690767 -1.416267 0.177125 7 6 0 -0.690802 1.416261 -0.177137 8 6 0 -1.848858 0.729352 -0.118482 9 6 0 -1.848835 -0.729385 0.118526 10 1 0 -0.674330 2.506311 -0.344891 11 1 0 -2.816078 1.229088 -0.237414 12 1 0 -2.816040 -1.229154 0.237513 13 1 0 1.762040 -2.549551 -0.254628 14 1 0 2.740144 -1.037081 -0.411545 15 1 0 2.740119 1.037134 0.412028 16 1 0 1.761985 2.549586 0.254997 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1538812 2.3210199 1.3602159 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 185.8233003054 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) = 0.895770297545E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0036 ********************************************************************** 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 -- -1.07564 -0.99701 -0.97583 -0.89560 -0.82424 Alpha occ. eigenvalues -- -0.75826 -0.71493 -0.62119 -0.59599 -0.58838 Alpha occ. eigenvalues -- -0.52441 -0.51748 -0.50481 -0.48232 -0.48195 Alpha occ. eigenvalues -- -0.44410 -0.42319 -0.39117 -0.38936 -0.31570 Alpha virt. eigenvalues -- -0.02302 0.04131 0.04152 0.09452 0.14385 Alpha virt. eigenvalues -- 0.14661 0.15638 0.16799 0.19225 0.19874 Alpha virt. eigenvalues -- 0.19994 0.21325 0.21510 0.21950 0.21971 Alpha virt. eigenvalues -- 0.22480 0.22571 0.22948 0.23053 0.23934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.366024 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.938640 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.938643 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.366025 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846951 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.171154 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 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 C 4.171146 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.138002 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.137997 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846949 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853441 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853440 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.845669 0.000000 0.000000 0.000000 14 H 0.000000 0.840127 0.000000 0.000000 15 H 0.000000 0.000000 0.840121 0.000000 16 H 0.000000 0.000000 0.000000 0.845670 Mulliken charges: 1 1 C -0.366024 2 C 0.061360 3 C 0.061357 4 C -0.366025 5 H 0.153049 6 C -0.171154 7 C -0.171146 8 C -0.138002 9 C -0.137997 10 H 0.153051 11 H 0.146559 12 H 0.146560 13 H 0.154331 14 H 0.159873 15 H 0.159879 16 H 0.154330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051820 2 C 0.061360 3 C 0.061357 4 C -0.051816 6 C -0.018105 7 C -0.018095 8 C 0.008557 9 C 0.008562 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2693 Y= 0.0001 Z= 0.0010 Tot= 0.2693 N-N= 1.858233003054D+02 E-N=-3.217140837162D+02 KE=-2.471028886899D+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 -0.013634827 -0.012790648 -0.003264876 2 6 0.012826011 0.012734569 0.003470659 3 6 0.012860185 -0.012749569 -0.003468855 4 6 -0.013620051 0.012809946 0.003183850 5 1 0.001118304 -0.007594243 0.001102294 6 6 0.006203998 -0.001121136 0.001233145 7 6 0.006194729 0.001126981 -0.001222828 8 6 0.000419161 0.008938393 -0.001971892 9 6 0.000412301 -0.008940645 0.001971487 10 1 0.001117122 0.007592624 -0.001101934 11 1 0.002855930 0.003636271 -0.000514260 12 1 0.002858316 -0.003639123 0.000514166 13 1 -0.000662533 -0.001219126 -0.000144820 14 1 -0.009122061 0.001513851 -0.001617443 15 1 -0.009161001 -0.001524648 0.001659469 16 1 -0.000665584 0.001226504 0.000171839 ------------------------------------------------------------------- Cartesian Forces: Max 0.013634827 RMS 0.006444585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026950390 RMS 0.005822257 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00999 0.01310 0.01457 0.01696 0.01725 Eigenvalues --- 0.01913 0.01944 0.02101 0.02366 0.02602 Eigenvalues --- 0.02602 0.02602 0.02602 0.15996 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21993 0.22175 0.24112 0.24979 Eigenvalues --- 0.24989 0.32458 0.32740 0.33351 0.33352 Eigenvalues --- 0.33749 0.34221 0.34222 0.34235 0.34246 Eigenvalues --- 0.34491 0.36011 0.36012 0.52707 0.52711 Eigenvalues --- 0.52871 0.54592 RFO step: Lambda=-5.72157718D-03 EMin= 9.98772470D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02824546 RMS(Int)= 0.00013060 Iteration 2 RMS(Cart)= 0.00021743 RMS(Int)= 0.00001720 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57225 -0.02692 0.00000 -0.05053 -0.05053 2.52172 R2 2.04063 -0.00123 0.00000 -0.00336 -0.00336 2.03727 R3 2.06917 -0.00911 0.00000 -0.02616 -0.02616 2.04301 R4 2.81135 -0.00586 0.00000 -0.01659 -0.01660 2.79475 R5 2.80773 -0.01235 0.00000 -0.03559 -0.03559 2.77214 R6 2.57228 -0.02695 0.00000 -0.05058 -0.05058 2.52170 R7 2.80770 -0.01235 0.00000 -0.03557 -0.03557 2.77213 R8 2.06935 -0.00916 0.00000 -0.02630 -0.02630 2.04305 R9 2.04065 -0.00124 0.00000 -0.00338 -0.00338 2.03727 R10 2.08439 -0.00766 0.00000 -0.02257 -0.02257 2.06182 R11 2.54683 -0.00416 0.00000 -0.00758 -0.00757 2.53926 R12 2.54684 -0.00417 0.00000 -0.00759 -0.00759 2.53926 R13 2.08438 -0.00765 0.00000 -0.02256 -0.02256 2.06182 R14 2.79276 -0.01546 0.00000 -0.04419 -0.04418 2.74858 R15 2.06957 -0.00424 0.00000 -0.01218 -0.01218 2.05739 R16 2.06958 -0.00424 0.00000 -0.01219 -0.01219 2.05740 A1 2.14791 0.00067 0.00000 0.00401 0.00401 2.15193 A2 2.17228 -0.00268 0.00000 -0.01617 -0.01617 2.15610 A3 1.96299 0.00201 0.00000 0.01215 0.01215 1.97514 A4 2.13646 0.00142 0.00000 0.00493 0.00493 2.14139 A5 2.10800 -0.00091 0.00000 -0.00418 -0.00418 2.10383 A6 2.03824 -0.00050 0.00000 -0.00058 -0.00061 2.03763 A7 2.13644 0.00142 0.00000 0.00493 0.00494 2.14137 A8 2.03828 -0.00050 0.00000 -0.00059 -0.00062 2.03766 A9 2.10798 -0.00091 0.00000 -0.00417 -0.00417 2.10382 A10 2.17232 -0.00269 0.00000 -0.01621 -0.01621 2.15611 A11 2.14799 0.00066 0.00000 0.00399 0.00399 2.15198 A12 1.96286 0.00202 0.00000 0.01222 0.01222 1.97508 A13 2.04140 -0.00155 0.00000 -0.00906 -0.00907 2.03232 A14 2.12024 0.00055 0.00000 0.00281 0.00280 2.12304 A15 2.12132 0.00101 0.00000 0.00640 0.00639 2.12771 A16 2.12022 0.00055 0.00000 0.00282 0.00281 2.12303 A17 2.04140 -0.00155 0.00000 -0.00906 -0.00907 2.03233 A18 2.12133 0.00101 0.00000 0.00639 0.00638 2.12772 A19 2.10604 -0.00003 0.00000 -0.00088 -0.00088 2.10516 A20 2.11950 0.00199 0.00000 0.01240 0.01239 2.13188 A21 2.05763 -0.00196 0.00000 -0.01148 -0.01149 2.04614 A22 2.10604 -0.00003 0.00000 -0.00088 -0.00088 2.10516 A23 2.11949 0.00199 0.00000 0.01241 0.01239 2.13188 A24 2.05764 -0.00196 0.00000 -0.01149 -0.01150 2.04614 D1 -3.13817 -0.00004 0.00000 -0.00285 -0.00285 -3.14102 D2 -0.03119 0.00004 0.00000 0.00293 0.00293 -0.02825 D3 -0.00154 -0.00010 0.00000 -0.00481 -0.00481 -0.00635 D4 3.10545 -0.00002 0.00000 0.00097 0.00097 3.10642 D5 -0.36769 0.00037 0.00000 0.02202 0.02204 -0.34566 D6 2.80729 0.00030 0.00000 0.01634 0.01634 2.82363 D7 2.80721 0.00031 0.00000 0.01654 0.01653 2.82374 D8 -0.30100 0.00024 0.00000 0.01086 0.01083 -0.29016 D9 0.22190 -0.00007 0.00000 -0.00518 -0.00518 0.21672 D10 -2.89670 -0.00021 0.00000 -0.01260 -0.01258 -2.90928 D11 -2.95242 0.00005 0.00000 0.00040 0.00038 -2.95204 D12 0.21216 -0.00010 0.00000 -0.00702 -0.00702 0.20514 D13 -0.00214 -0.00008 0.00000 -0.00412 -0.00412 -0.00626 D14 -3.13768 -0.00006 0.00000 -0.00361 -0.00361 -3.14129 D15 3.10476 0.00000 0.00000 0.00186 0.00186 3.10662 D16 -0.03078 0.00002 0.00000 0.00237 0.00237 -0.02841 D17 0.21215 -0.00010 0.00000 -0.00695 -0.00694 0.20520 D18 -2.95242 0.00005 0.00000 0.00043 0.00042 -2.95200 D19 -2.89664 -0.00021 0.00000 -0.01271 -0.01269 -2.90933 D20 0.22198 -0.00007 0.00000 -0.00533 -0.00533 0.21665 D21 -0.01503 -0.00009 0.00000 -0.00089 -0.00088 -0.01592 D22 3.11972 0.00005 0.00000 0.00612 0.00619 3.12591 D23 -3.13258 -0.00021 0.00000 -0.00845 -0.00848 -3.14106 D24 0.00218 -0.00007 0.00000 -0.00143 -0.00141 0.00076 D25 -0.01501 -0.00010 0.00000 -0.00098 -0.00096 -0.01597 D26 3.11974 0.00005 0.00000 0.00607 0.00614 3.12588 D27 -3.13257 -0.00021 0.00000 -0.00849 -0.00852 -3.14110 D28 0.00217 -0.00007 0.00000 -0.00144 -0.00142 0.00075 D29 -0.09025 0.00005 0.00000 0.00484 0.00482 -0.08543 D30 3.05795 -0.00010 0.00000 -0.00202 -0.00200 3.05595 D31 3.05795 -0.00010 0.00000 -0.00206 -0.00203 3.05592 D32 -0.07704 -0.00026 0.00000 -0.00892 -0.00886 -0.08589 Item Value Threshold Converged? Maximum Force 0.026950 0.000450 NO RMS Force 0.005822 0.000300 NO Maximum Displacement 0.071753 0.001800 NO RMS Displacement 0.028237 0.001200 NO Predicted change in Energy=-2.907991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.728530 1.456929 0.216288 2 6 0 0.622203 0.739362 0.011684 3 6 0 0.622167 -0.739370 -0.011930 4 6 0 1.728454 -1.456969 -0.216551 5 1 0 -0.649447 2.480755 -0.332296 6 6 0 -0.674012 1.402553 -0.167055 7 6 0 -0.674036 -1.402536 0.166973 8 6 0 -1.829368 -0.718674 0.111184 9 6 0 -1.829356 0.718715 -0.111186 10 1 0 -0.649477 -2.480732 0.332244 11 1 0 -2.796500 -1.204700 0.228476 12 1 0 -2.796487 1.204771 -0.228387 13 1 0 1.739662 2.534771 0.235964 14 1 0 2.702177 1.018375 0.385079 15 1 0 2.702149 -1.018451 -0.385282 16 1 0 1.739643 -2.534812 -0.235994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334438 0.000000 3 C 2.469788 1.478921 0.000000 4 C 2.945870 2.469767 1.334425 0.000000 5 H 2.646497 2.183545 3.476902 4.601466 0.000000 6 C 2.433541 1.466951 2.508382 3.735125 1.091067 7 C 3.735143 2.508401 1.466948 2.433518 3.915332 8 C 4.171683 2.854115 2.454712 3.648368 3.438784 9 C 3.648391 2.454723 2.854090 4.171656 2.132103 10 H 4.601471 3.476914 2.183546 2.646474 5.005794 11 H 5.249792 3.938769 3.458556 4.553779 4.301962 12 H 4.553800 3.458566 3.938747 5.249770 2.499742 13 H 1.078079 2.126619 3.468464 4.017323 2.456355 14 H 1.081114 2.131564 2.752041 2.727164 3.726469 15 H 2.727146 2.752029 2.131573 1.081133 4.845663 16 H 4.017297 3.468462 2.126633 1.078076 5.556343 6 7 8 9 10 6 C 0.000000 7 C 2.824907 0.000000 8 C 2.431433 1.343716 0.000000 9 C 1.343717 2.431428 1.454488 0.000000 10 H 3.915330 1.091066 2.132103 3.438780 0.000000 11 H 3.385139 2.132551 1.088725 2.179509 2.499747 12 H 2.132552 3.385137 2.179510 1.088728 4.301964 13 H 2.696324 4.618775 4.830988 4.019510 5.556305 14 H 3.442543 4.160192 4.860788 4.568465 4.845630 15 H 4.160210 3.442547 4.568478 4.860804 3.726460 16 H 4.618802 2.696345 4.019544 4.831022 2.456361 11 12 13 14 15 11 H 0.000000 12 H 2.452401 0.000000 13 H 5.878814 4.749859 0.000000 14 H 5.933131 5.535918 1.802256 0.000000 15 H 5.535931 5.933154 3.733325 2.177640 0.000000 16 H 4.749897 5.878861 5.091504 3.733275 1.802236 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 1.725670 -1.456700 -0.218018 2 6 0 0.619355 -0.739352 -0.012587 3 6 0 0.619329 0.739353 0.012657 4 6 0 1.725628 1.456718 0.218033 5 1 0 -0.652296 -2.481115 0.329516 6 6 0 -0.676859 -1.402731 0.165465 7 6 0 -0.676875 1.402724 -0.165471 8 6 0 -1.832210 0.718809 -0.110398 9 6 0 -1.832200 -0.718824 0.110387 10 1 0 -0.652314 2.481102 -0.329555 11 1 0 -2.799342 1.204970 -0.227122 12 1 0 -2.799330 -1.205002 0.227085 13 1 0 1.736793 -2.534520 -0.238882 14 1 0 2.699315 -1.017968 -0.386358 15 1 0 2.699325 1.018008 0.386248 16 1 0 1.736825 2.534539 0.238664 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2215111 2.3787747 1.3896840 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 187.2125841274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000119 0.000000 0.000002 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) = 0.878102453799E-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 0.010170805 0.005465496 0.001608591 2 6 -0.004289129 -0.001091649 -0.000620480 3 6 -0.004291649 0.001097776 0.000623345 4 6 0.010201518 -0.005472363 -0.001590319 5 1 -0.000411690 -0.000342526 0.000154324 6 6 -0.001633665 0.005533099 -0.001124919 7 6 -0.001637000 -0.005531467 0.001119718 8 6 -0.004493074 -0.002184098 0.000757106 9 6 -0.004492810 0.002185774 -0.000755817 10 1 -0.000411430 0.000342164 -0.000154662 11 1 -0.000183146 -0.000321932 -0.000001488 12 1 -0.000182163 0.000321527 0.000001859 13 1 0.000695282 0.001215016 0.000145700 14 1 0.000139015 0.000618528 0.000045204 15 1 0.000129305 -0.000619567 -0.000053087 16 1 0.000689831 -0.001215781 -0.000155076 ------------------------------------------------------------------- Cartesian Forces: Max 0.010201518 RMS 0.003021600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013342095 RMS 0.002965714 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.77D-03 DEPred=-2.91D-03 R= 6.08D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 5.0454D-01 3.8540D-01 Trust test= 6.08D-01 RLast= 1.28D-01 DXMaxT set to 3.85D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00994 0.01311 0.01457 0.01693 0.01728 Eigenvalues --- 0.01920 0.01955 0.02106 0.02371 0.02602 Eigenvalues --- 0.02602 0.02602 0.02602 0.15878 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16076 0.21994 0.22145 0.24136 0.24931 Eigenvalues --- 0.24992 0.30873 0.32720 0.33190 0.33352 Eigenvalues --- 0.33810 0.33923 0.34222 0.34224 0.34241 Eigenvalues --- 0.35962 0.36011 0.37949 0.52709 0.52830 Eigenvalues --- 0.53981 0.74617 RFO step: Lambda=-2.81434553D-04 EMin= 9.93959515D-03 Quartic linear search produced a step of -0.27890. Iteration 1 RMS(Cart)= 0.01530537 RMS(Int)= 0.00004659 Iteration 2 RMS(Cart)= 0.00007645 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52172 0.01332 0.01409 0.00127 0.01536 2.53709 R2 2.03727 0.00122 0.00094 0.00130 0.00224 2.03951 R3 2.04301 -0.00012 0.00730 -0.00922 -0.00192 2.04109 R4 2.79475 0.00896 0.00463 0.01363 0.01826 2.81302 R5 2.77214 0.00729 0.00993 0.00335 0.01328 2.78541 R6 2.52170 0.01334 0.01411 0.00128 0.01539 2.53708 R7 2.77213 0.00729 0.00992 0.00336 0.01329 2.78542 R8 2.04305 -0.00013 0.00734 -0.00928 -0.00195 2.04110 R9 2.03727 0.00123 0.00094 0.00130 0.00224 2.03951 R10 2.06182 -0.00037 0.00629 -0.00855 -0.00225 2.05956 R11 2.53926 0.00526 0.00211 0.00425 0.00636 2.54562 R12 2.53926 0.00527 0.00212 0.00425 0.00636 2.54562 R13 2.06182 -0.00037 0.00629 -0.00855 -0.00225 2.05956 R14 2.74858 0.00502 0.01232 -0.00490 0.00742 2.75600 R15 2.05739 0.00031 0.00340 -0.00353 -0.00013 2.05726 R16 2.05740 0.00031 0.00340 -0.00353 -0.00014 2.05726 A1 2.15193 0.00052 -0.00112 0.00380 0.00268 2.15460 A2 2.15610 0.00038 0.00451 -0.00423 0.00028 2.15639 A3 1.97514 -0.00090 -0.00339 0.00042 -0.00297 1.97217 A4 2.14139 0.00055 -0.00138 0.00305 0.00167 2.14306 A5 2.10383 0.00030 0.00116 -0.00085 0.00032 2.10414 A6 2.03763 -0.00085 0.00017 -0.00202 -0.00186 2.03577 A7 2.14137 0.00055 -0.00138 0.00306 0.00168 2.14305 A8 2.03766 -0.00086 0.00017 -0.00205 -0.00188 2.03578 A9 2.10382 0.00030 0.00116 -0.00084 0.00032 2.10414 A10 2.15611 0.00038 0.00452 -0.00424 0.00028 2.15639 A11 2.15198 0.00051 -0.00111 0.00377 0.00266 2.15464 A12 1.97508 -0.00089 -0.00341 0.00047 -0.00294 1.97214 A13 2.03232 0.00011 0.00253 -0.00266 -0.00012 2.03220 A14 2.12304 0.00060 -0.00078 0.00340 0.00261 2.12565 A15 2.12771 -0.00071 -0.00178 -0.00067 -0.00245 2.12526 A16 2.12303 0.00061 -0.00078 0.00340 0.00262 2.12564 A17 2.03233 0.00011 0.00253 -0.00266 -0.00013 2.03220 A18 2.12772 -0.00071 -0.00178 -0.00068 -0.00245 2.12526 A19 2.10516 0.00024 0.00025 0.00051 0.00075 2.10590 A20 2.13188 -0.00033 -0.00346 0.00320 -0.00025 2.13163 A21 2.04614 0.00009 0.00320 -0.00371 -0.00050 2.04565 A22 2.10516 0.00024 0.00024 0.00051 0.00074 2.10591 A23 2.13188 -0.00033 -0.00346 0.00320 -0.00025 2.13163 A24 2.04614 0.00009 0.00321 -0.00371 -0.00049 2.04565 D1 -3.14102 0.00000 0.00080 -0.00361 -0.00282 3.13935 D2 -0.02825 0.00000 -0.00082 0.00374 0.00292 -0.02533 D3 -0.00635 -0.00001 0.00134 -0.00507 -0.00374 -0.01008 D4 3.10642 -0.00001 -0.00027 0.00227 0.00201 3.10842 D5 -0.34566 0.00020 -0.00615 0.03058 0.02442 -0.32124 D6 2.82363 0.00018 -0.00456 0.02348 0.01891 2.84254 D7 2.82374 0.00018 -0.00461 0.02348 0.01886 2.84260 D8 -0.29016 0.00016 -0.00302 0.01638 0.01335 -0.27681 D9 0.21672 -0.00009 0.00145 -0.01321 -0.01176 0.20495 D10 -2.90928 0.00000 0.00351 -0.01809 -0.01460 -2.92388 D11 -2.95204 -0.00006 -0.00011 -0.00621 -0.00631 -2.95835 D12 0.20514 0.00002 0.00196 -0.01109 -0.00914 0.19600 D13 -0.00626 -0.00002 0.00115 -0.00483 -0.00368 -0.00994 D14 -3.14129 0.00001 0.00101 -0.00376 -0.00276 3.13914 D15 3.10662 -0.00002 -0.00052 0.00252 0.00200 3.10863 D16 -0.02841 0.00001 -0.00066 0.00359 0.00293 -0.02548 D17 0.20520 0.00002 0.00194 -0.01111 -0.00918 0.19602 D18 -2.95200 -0.00007 -0.00012 -0.00623 -0.00634 -2.95834 D19 -2.90933 0.00000 0.00354 -0.01811 -0.01458 -2.92391 D20 0.21665 -0.00009 0.00149 -0.01323 -0.01174 0.20491 D21 -0.01592 -0.00002 0.00025 0.00082 0.00107 -0.01485 D22 3.12591 -0.00009 -0.00173 0.00431 0.00258 3.12848 D23 -3.14106 0.00007 0.00237 -0.00431 -0.00194 3.14019 D24 0.00076 -0.00001 0.00039 -0.00083 -0.00043 0.00033 D25 -0.01597 -0.00001 0.00027 0.00083 0.00111 -0.01487 D26 3.12588 -0.00009 -0.00171 0.00430 0.00259 3.12846 D27 -3.14110 0.00007 0.00238 -0.00430 -0.00191 3.14018 D28 0.00075 -0.00001 0.00040 -0.00083 -0.00043 0.00032 D29 -0.08543 -0.00011 -0.00134 0.00420 0.00288 -0.08255 D30 3.05595 -0.00004 0.00056 0.00088 0.00144 3.05739 D31 3.05592 -0.00004 0.00057 0.00090 0.00147 3.05739 D32 -0.08589 0.00004 0.00247 -0.00242 0.00003 -0.08586 Item Value Threshold Converged? Maximum Force 0.013342 0.000450 NO RMS Force 0.002966 0.000300 NO Maximum Displacement 0.037284 0.001800 NO RMS Displacement 0.015315 0.001200 NO Predicted change in Energy=-4.609296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.738454 1.467982 0.205718 2 6 0 0.624296 0.744175 0.012727 3 6 0 0.624271 -0.744188 -0.012939 4 6 0 1.738398 -1.468025 -0.205980 5 1 0 -0.659453 2.486311 -0.315586 6 6 0 -0.680593 1.408163 -0.157551 7 6 0 -0.680617 -1.408145 0.157471 8 6 0 -1.838402 -0.721515 0.105476 9 6 0 -1.838390 0.721562 -0.105463 10 1 0 -0.659490 -2.486292 0.315511 11 1 0 -2.805719 -1.207998 0.218621 12 1 0 -2.805704 1.208072 -0.218531 13 1 0 1.751100 2.547012 0.224323 14 1 0 2.713549 1.031733 0.365374 15 1 0 2.713525 -1.031805 -0.365552 16 1 0 1.751077 -2.547055 -0.224403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342569 0.000000 3 C 2.486546 1.488584 0.000000 4 C 2.964732 2.486541 1.342567 0.000000 5 H 2.656824 2.188799 3.489365 4.625849 0.000000 6 C 2.446902 1.473977 2.521149 3.758500 1.089874 7 C 3.758503 2.521157 1.473978 2.446900 3.923139 8 C 4.194979 2.867357 2.465623 3.667122 3.443452 9 C 3.667124 2.465625 2.867347 4.194974 2.132694 10 H 4.625849 3.489370 2.188801 2.656819 5.012491 11 H 5.273571 3.952009 3.468944 4.571313 4.305781 12 H 4.571314 3.468945 3.952000 5.273567 2.499941 13 H 1.079264 2.136511 3.486837 4.038049 2.471023 14 H 1.080099 2.138229 2.768049 2.743384 3.735859 15 H 2.743365 2.768046 2.138234 1.080104 4.874077 16 H 4.038030 3.486841 2.136525 1.079261 5.581554 6 7 8 9 10 6 C 0.000000 7 C 2.833872 0.000000 8 C 2.438285 1.347082 0.000000 9 C 1.347082 2.438283 1.458412 0.000000 10 H 3.923138 1.089873 2.132695 3.443450 0.000000 11 H 3.391455 2.135382 1.088655 2.182649 2.499945 12 H 2.135381 3.391454 2.182649 1.088656 4.305782 13 H 2.712182 4.643380 4.856121 4.040479 5.581524 14 H 3.454757 4.185283 4.884842 4.586725 4.874051 15 H 4.185301 3.454763 4.586741 4.884862 3.735855 16 H 4.643408 2.712210 4.040517 4.856159 2.471039 11 12 13 14 15 11 H 0.000000 12 H 2.455299 0.000000 13 H 5.904636 4.770046 0.000000 14 H 5.958208 5.552854 1.800631 0.000000 15 H 5.552870 5.958234 3.752618 2.189165 0.000000 16 H 4.770088 5.904681 5.113792 3.752587 1.800614 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 1.736220 -1.467933 -0.206386 2 6 0 0.622080 -0.744180 -0.013088 3 6 0 0.622080 0.744173 0.013134 4 6 0 1.736226 1.467921 0.206407 5 1 0 -0.661686 -2.486417 0.314617 6 6 0 -0.682814 -1.408210 0.156986 7 6 0 -0.682803 1.408215 -0.156985 8 6 0 -1.840597 0.721584 -0.105207 9 6 0 -1.840602 -0.721570 0.105193 10 1 0 -0.661664 2.486421 -0.314623 11 1 0 -2.807910 1.208125 -0.218138 12 1 0 -2.807919 -1.208107 0.218112 13 1 0 1.748848 -2.546955 -0.225395 14 1 0 2.711316 -1.031640 -0.365912 15 1 0 2.711351 1.031625 0.365784 16 1 0 1.748923 2.546943 0.225233 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1931191 2.3571464 1.3749102 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 186.6995189008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000280 0.000000 0.000005 Ang= 0.03 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) = 0.873611336999E-01 A.U. after 10 cycles NFock= 9 Conv=0.97D-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 0.000240220 -0.000494715 -0.000078862 2 6 -0.000261875 -0.000547099 -0.000212236 3 6 -0.000260816 0.000545467 0.000210909 4 6 0.000250589 0.000494667 0.000101650 5 1 -0.000062540 -0.000176747 0.000227808 6 6 -0.000188957 -0.000063401 -0.000125657 7 6 -0.000189762 0.000065057 0.000121571 8 6 0.000271869 -0.000800870 0.000460477 9 6 0.000270855 0.000800879 -0.000460576 10 1 -0.000062315 0.000176713 -0.000227908 11 1 0.000114138 -0.000194500 -0.000084328 12 1 0.000114353 0.000194393 0.000084929 13 1 -0.000064934 0.000084788 0.000025827 14 1 -0.000048873 0.000106726 -0.000063932 15 1 -0.000052793 -0.000106103 0.000054876 16 1 -0.000069159 -0.000085256 -0.000034547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800879 RMS 0.000280054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000887180 RMS 0.000200309 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 Update second derivatives using D2CorX and points 1 2 3 DE= -4.49D-04 DEPred=-4.61D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 6.27D-02 DXNew= 6.4816D-01 1.8823D-01 Trust test= 9.74D-01 RLast= 6.27D-02 DXMaxT set to 3.85D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00909 0.01312 0.01456 0.01688 0.01728 Eigenvalues --- 0.01918 0.01956 0.02108 0.02371 0.02602 Eigenvalues --- 0.02602 0.02602 0.02604 0.15977 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16028 Eigenvalues --- 0.16079 0.21994 0.22157 0.24166 0.24995 Eigenvalues --- 0.25038 0.31130 0.32730 0.33352 0.33458 Eigenvalues --- 0.33833 0.33867 0.34222 0.34224 0.34241 Eigenvalues --- 0.35970 0.36011 0.38241 0.52709 0.52853 Eigenvalues --- 0.54159 0.78595 RFO step: Lambda=-2.07923690D-05 EMin= 9.08747222D-03 Quartic linear search produced a step of -0.01156. Iteration 1 RMS(Cart)= 0.00731005 RMS(Int)= 0.00001437 Iteration 2 RMS(Cart)= 0.00002084 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53709 -0.00008 -0.00018 0.00051 0.00034 2.53742 R2 2.03951 0.00008 -0.00003 0.00034 0.00031 2.03982 R3 2.04109 -0.00010 0.00002 -0.00043 -0.00041 2.04068 R4 2.81302 -0.00089 -0.00021 -0.00164 -0.00186 2.81116 R5 2.78541 -0.00014 -0.00015 0.00022 0.00006 2.78547 R6 2.53708 -0.00007 -0.00018 0.00052 0.00034 2.53742 R7 2.78542 -0.00014 -0.00015 0.00021 0.00006 2.78547 R8 2.04110 -0.00010 0.00002 -0.00044 -0.00042 2.04068 R9 2.03951 0.00009 -0.00003 0.00034 0.00031 2.03982 R10 2.05956 -0.00021 0.00003 -0.00078 -0.00075 2.05881 R11 2.54562 -0.00044 -0.00007 -0.00049 -0.00057 2.54505 R12 2.54562 -0.00044 -0.00007 -0.00049 -0.00057 2.54505 R13 2.05956 -0.00021 0.00003 -0.00078 -0.00075 2.05881 R14 2.75600 0.00082 -0.00009 0.00254 0.00246 2.75846 R15 2.05726 -0.00002 0.00000 -0.00010 -0.00010 2.05716 R16 2.05726 -0.00002 0.00000 -0.00010 -0.00010 2.05716 A1 2.15460 -0.00013 -0.00003 -0.00067 -0.00070 2.15390 A2 2.15639 0.00014 0.00000 0.00085 0.00085 2.15724 A3 1.97217 -0.00001 0.00003 -0.00018 -0.00014 1.97203 A4 2.14306 -0.00035 -0.00002 -0.00152 -0.00154 2.14152 A5 2.10414 0.00018 0.00000 0.00047 0.00047 2.10461 A6 2.03577 0.00017 0.00002 0.00105 0.00106 2.03683 A7 2.14305 -0.00035 -0.00002 -0.00152 -0.00153 2.14152 A8 2.03578 0.00017 0.00002 0.00104 0.00105 2.03683 A9 2.10414 0.00018 0.00000 0.00047 0.00047 2.10461 A10 2.15639 0.00014 0.00000 0.00085 0.00085 2.15724 A11 2.15464 -0.00014 -0.00003 -0.00069 -0.00072 2.15391 A12 1.97214 -0.00001 0.00003 -0.00016 -0.00012 1.97201 A13 2.03220 0.00006 0.00000 0.00016 0.00016 2.03236 A14 2.12565 -0.00003 -0.00003 0.00035 0.00031 2.12596 A15 2.12526 -0.00003 0.00003 -0.00054 -0.00052 2.12475 A16 2.12564 -0.00003 -0.00003 0.00036 0.00032 2.12596 A17 2.03220 0.00006 0.00000 0.00015 0.00016 2.03236 A18 2.12526 -0.00004 0.00003 -0.00055 -0.00052 2.12475 A19 2.10590 -0.00013 -0.00001 -0.00030 -0.00031 2.10559 A20 2.13163 -0.00016 0.00000 -0.00117 -0.00117 2.13046 A21 2.04565 0.00029 0.00001 0.00148 0.00148 2.04713 A22 2.10591 -0.00013 -0.00001 -0.00030 -0.00031 2.10559 A23 2.13163 -0.00016 0.00000 -0.00117 -0.00117 2.13046 A24 2.04565 0.00029 0.00001 0.00148 0.00148 2.04713 D1 3.13935 0.00003 0.00003 0.00122 0.00125 3.14060 D2 -0.02533 0.00003 -0.00003 0.00101 0.00098 -0.02436 D3 -0.01008 0.00005 0.00004 0.00186 0.00190 -0.00818 D4 3.10842 0.00005 -0.00002 0.00165 0.00163 3.11005 D5 -0.32124 0.00006 -0.00028 0.00913 0.00885 -0.31238 D6 2.84254 0.00006 -0.00022 0.00947 0.00926 2.85179 D7 2.84260 0.00006 -0.00022 0.00934 0.00912 2.85172 D8 -0.27681 0.00007 -0.00015 0.00968 0.00953 -0.26729 D9 0.20495 -0.00012 0.00014 -0.01015 -0.01001 0.19494 D10 -2.92388 -0.00007 0.00017 -0.00709 -0.00692 -2.93080 D11 -2.95835 -0.00013 0.00007 -0.01038 -0.01031 -2.96866 D12 0.19600 -0.00008 0.00011 -0.00732 -0.00721 0.18879 D13 -0.00994 0.00004 0.00004 0.00162 0.00166 -0.00828 D14 3.13914 0.00004 0.00003 0.00159 0.00162 3.14076 D15 3.10863 0.00004 -0.00002 0.00127 0.00125 3.10988 D16 -0.02548 0.00003 -0.00003 0.00124 0.00121 -0.02428 D17 0.19602 -0.00008 0.00011 -0.00737 -0.00726 0.18876 D18 -2.95834 -0.00013 0.00007 -0.01040 -0.01033 -2.96867 D19 -2.92391 -0.00007 0.00017 -0.00701 -0.00684 -2.93075 D20 0.20491 -0.00011 0.00014 -0.01005 -0.00991 0.19500 D21 -0.01485 0.00005 -0.00001 0.00182 0.00180 -0.01304 D22 3.12848 -0.00002 -0.00003 -0.00230 -0.00233 3.12615 D23 3.14019 0.00010 0.00002 0.00503 0.00506 -3.13794 D24 0.00033 0.00003 0.00001 0.00091 0.00092 0.00125 D25 -0.01487 0.00005 -0.00001 0.00187 0.00185 -0.01301 D26 3.12846 -0.00002 -0.00003 -0.00227 -0.00230 3.12616 D27 3.14018 0.00010 0.00002 0.00506 0.00508 -3.13793 D28 0.00032 0.00003 0.00001 0.00092 0.00093 0.00125 D29 -0.08255 -0.00001 -0.00003 0.00121 0.00117 -0.08138 D30 3.05739 0.00006 -0.00002 0.00513 0.00511 3.06250 D31 3.05739 0.00006 -0.00002 0.00515 0.00513 3.06252 D32 -0.08586 0.00013 0.00000 0.00907 0.00907 -0.07679 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.024267 0.001800 NO RMS Displacement 0.007311 0.001200 NO Predicted change in Energy=-1.055024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.739639 1.466335 0.198129 2 6 0 0.623445 0.743707 0.011341 3 6 0 0.623430 -0.743721 -0.011378 4 6 0 1.739597 -1.466369 -0.198248 5 1 0 -0.660897 2.487552 -0.304102 6 6 0 -0.681622 1.408668 -0.153983 7 6 0 -0.681649 -1.408657 0.153945 8 6 0 -1.839417 -0.722478 0.103385 9 6 0 -1.839403 0.722515 -0.103392 10 1 0 -0.660946 -2.487543 0.304048 11 1 0 -2.806130 -1.211324 0.210857 12 1 0 -2.806108 1.211382 -0.210854 13 1 0 1.752990 2.545535 0.215807 14 1 0 2.715254 1.029895 0.352532 15 1 0 2.715197 -1.029946 -0.352806 16 1 0 1.752920 -2.545565 -0.216068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342747 0.000000 3 C 2.484786 1.487602 0.000000 4 C 2.959369 2.484785 1.342747 0.000000 5 H 2.656632 2.188615 3.489457 4.626778 0.000000 6 C 2.447409 1.474009 2.521165 3.759002 1.089476 7 C 3.759011 2.521166 1.474009 2.447408 3.923096 8 C 4.196370 2.867727 2.465611 3.667929 3.443726 9 C 3.667932 2.465610 2.867728 4.196362 2.131787 10 H 4.626789 3.489458 2.188614 2.656635 5.012128 11 H 5.275797 3.952713 3.468418 4.571220 4.306842 12 H 4.571223 3.468418 3.952714 5.275788 2.497846 13 H 1.079427 2.136413 3.485215 4.033236 2.469923 14 H 1.079882 2.138687 2.766564 2.736165 3.735550 15 H 2.736176 2.766564 2.138688 1.079883 4.875775 16 H 4.033247 3.485217 2.136419 1.079426 5.582699 6 7 8 9 10 6 C 0.000000 7 C 2.834102 0.000000 8 C 2.438956 1.346783 0.000000 9 C 1.346782 2.438957 1.459713 0.000000 10 H 3.923096 1.089475 2.131787 3.443725 0.000000 11 H 3.392786 2.134385 1.088602 2.184730 2.497847 12 H 2.134384 3.392787 2.184731 1.088603 4.306842 13 H 2.712295 4.644021 4.857770 4.041111 5.582719 14 H 3.455256 4.186278 4.886503 4.587728 4.875803 15 H 4.186257 3.455255 4.587718 4.886482 3.735558 16 H 4.644007 2.712305 4.041111 4.857759 2.469946 11 12 13 14 15 11 H 0.000000 12 H 2.459134 0.000000 13 H 5.907587 4.769421 0.000000 14 H 5.960606 5.552997 1.800502 0.000000 15 H 5.552988 5.960579 3.746095 2.177257 0.000000 16 H 4.769424 5.907572 5.109385 3.746106 1.800494 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 1.737731 -1.466105 -0.199927 2 6 0 0.621542 -0.743695 -0.012264 3 6 0 0.621533 0.743705 0.012214 4 6 0 1.737706 1.466127 0.199917 5 1 0 -0.662800 -2.487908 0.301141 6 6 0 -0.683524 -1.408847 0.152298 7 6 0 -0.683548 1.408840 -0.152299 8 6 0 -1.841317 0.722605 -0.102529 9 6 0 -1.841304 -0.722631 0.102540 10 1 0 -0.662843 2.487903 -0.301127 11 1 0 -2.808030 1.211581 -0.209405 12 1 0 -2.808008 -1.211621 0.209442 13 1 0 1.751077 -2.545284 -0.218881 14 1 0 2.713344 -1.029487 -0.353832 15 1 0 2.713307 1.029519 0.353941 16 1 0 1.751032 2.545302 0.219013 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1975394 2.3562977 1.3742507 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 186.7069570524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000123 0.000000 -0.000006 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) = 0.873473733250E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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 -0.000039838 -0.000119665 -0.000138885 2 6 -0.000125828 0.000028579 -0.000067046 3 6 -0.000127183 -0.000028811 0.000066045 4 6 -0.000040244 0.000120509 0.000122445 5 1 -0.000000427 0.000027363 0.000025474 6 6 0.000160650 -0.000111419 0.000123814 7 6 0.000160693 0.000111914 -0.000119328 8 6 0.000000646 0.000207812 -0.000099434 9 6 0.000000078 -0.000208061 0.000098653 10 1 -0.000000486 -0.000027654 -0.000025338 11 1 0.000038116 0.000025241 0.000012851 12 1 0.000038183 -0.000025393 -0.000012911 13 1 -0.000034670 0.000031169 0.000006210 14 1 0.000002418 0.000047826 -0.000016820 15 1 0.000002767 -0.000047621 0.000023965 16 1 -0.000034875 -0.000031790 0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208061 RMS 0.000083948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265168 RMS 0.000069409 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= -1.38D-05 DEPred=-1.06D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 6.4816D-01 1.0404D-01 Trust test= 1.30D+00 RLast= 3.47D-02 DXMaxT set to 3.85D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00386 0.01311 0.01482 0.01715 0.01727 Eigenvalues --- 0.01918 0.02007 0.02321 0.02371 0.02591 Eigenvalues --- 0.02602 0.02602 0.02613 0.15579 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16073 Eigenvalues --- 0.16318 0.21994 0.22170 0.24186 0.24995 Eigenvalues --- 0.26118 0.31067 0.32733 0.33352 0.33778 Eigenvalues --- 0.33860 0.34213 0.34222 0.34241 0.35781 Eigenvalues --- 0.36011 0.37045 0.42506 0.52709 0.52856 Eigenvalues --- 0.55437 0.78328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.50160902D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45270 -0.45270 Iteration 1 RMS(Cart)= 0.01559239 RMS(Int)= 0.00005617 Iteration 2 RMS(Cart)= 0.00009409 RMS(Int)= 0.00001523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53742 -0.00010 0.00015 0.00035 0.00051 2.53793 R2 2.03982 0.00003 0.00014 0.00032 0.00046 2.04028 R3 2.04068 -0.00002 -0.00019 -0.00056 -0.00075 2.03993 R4 2.81116 -0.00008 -0.00084 0.00043 -0.00043 2.81073 R5 2.78547 -0.00022 0.00003 -0.00031 -0.00029 2.78518 R6 2.53742 -0.00010 0.00015 0.00035 0.00051 2.53793 R7 2.78547 -0.00022 0.00003 -0.00031 -0.00029 2.78518 R8 2.04068 -0.00002 -0.00019 -0.00057 -0.00076 2.03992 R9 2.03982 0.00003 0.00014 0.00032 0.00046 2.04028 R10 2.05881 0.00002 -0.00034 -0.00045 -0.00079 2.05802 R11 2.54505 -0.00004 -0.00026 0.00005 -0.00020 2.54485 R12 2.54505 -0.00004 -0.00026 0.00004 -0.00021 2.54485 R13 2.05881 0.00002 -0.00034 -0.00045 -0.00079 2.05802 R14 2.75846 -0.00027 0.00111 -0.00061 0.00052 2.75898 R15 2.05716 -0.00004 -0.00004 -0.00034 -0.00038 2.05678 R16 2.05716 -0.00004 -0.00005 -0.00034 -0.00039 2.05678 A1 2.15390 -0.00008 -0.00032 -0.00065 -0.00097 2.15293 A2 2.15724 0.00008 0.00038 0.00083 0.00121 2.15845 A3 1.97203 -0.00001 -0.00006 -0.00017 -0.00024 1.97179 A4 2.14152 0.00009 -0.00070 -0.00009 -0.00075 2.14077 A5 2.10461 -0.00010 0.00021 -0.00090 -0.00066 2.10396 A6 2.03683 0.00000 0.00048 0.00100 0.00142 2.03825 A7 2.14152 0.00009 -0.00069 -0.00008 -0.00075 2.14077 A8 2.03683 0.00000 0.00048 0.00100 0.00141 2.03825 A9 2.10461 -0.00010 0.00021 -0.00090 -0.00065 2.10396 A10 2.15724 0.00008 0.00038 0.00083 0.00121 2.15845 A11 2.15391 -0.00008 -0.00033 -0.00067 -0.00100 2.15292 A12 1.97201 -0.00001 -0.00006 -0.00015 -0.00021 1.97181 A13 2.03236 0.00000 0.00007 -0.00034 -0.00025 2.03211 A14 2.12596 0.00000 0.00014 0.00085 0.00096 2.12692 A15 2.12475 0.00000 -0.00023 -0.00049 -0.00070 2.12404 A16 2.12596 0.00000 0.00014 0.00085 0.00096 2.12692 A17 2.03236 0.00000 0.00007 -0.00034 -0.00025 2.03211 A18 2.12475 0.00000 -0.00023 -0.00049 -0.00070 2.12404 A19 2.10559 0.00000 -0.00014 0.00014 -0.00001 2.10558 A20 2.13046 0.00000 -0.00053 -0.00024 -0.00076 2.12970 A21 2.04713 -0.00001 0.00067 0.00010 0.00077 2.04790 A22 2.10559 0.00000 -0.00014 0.00014 -0.00001 2.10558 A23 2.13046 0.00000 -0.00053 -0.00024 -0.00076 2.12970 A24 2.04713 -0.00001 0.00067 0.00010 0.00077 2.04790 D1 3.14060 0.00001 0.00057 0.00049 0.00105 -3.14153 D2 -0.02436 0.00001 0.00044 0.00115 0.00159 -0.02277 D3 -0.00818 0.00002 0.00086 0.00086 0.00172 -0.00646 D4 3.11005 0.00001 0.00074 0.00152 0.00226 3.11230 D5 -0.31238 0.00010 0.00401 0.01918 0.02318 -0.28920 D6 2.85179 0.00010 0.00419 0.01839 0.02258 2.87438 D7 2.85172 0.00010 0.00413 0.01857 0.02270 2.87442 D8 -0.26729 0.00011 0.00431 0.01778 0.02210 -0.24519 D9 0.19494 -0.00004 -0.00453 -0.01122 -0.01575 0.17919 D10 -2.93080 -0.00007 -0.00313 -0.01285 -0.01599 -2.94678 D11 -2.96866 -0.00005 -0.00467 -0.01061 -0.01528 -2.98393 D12 0.18879 -0.00007 -0.00326 -0.01224 -0.01551 0.17328 D13 -0.00828 0.00002 0.00075 0.00105 0.00181 -0.00647 D14 3.14076 0.00001 0.00073 0.00015 0.00089 -3.14154 D15 3.10988 0.00002 0.00057 0.00189 0.00246 3.11233 D16 -0.02428 0.00000 0.00055 0.00099 0.00154 -0.02274 D17 0.18876 -0.00007 -0.00329 -0.01217 -0.01546 0.17330 D18 -2.96867 -0.00005 -0.00468 -0.01057 -0.01525 -2.98392 D19 -2.93075 -0.00007 -0.00310 -0.01295 -0.01605 -2.94680 D20 0.19500 -0.00004 -0.00449 -0.01134 -0.01583 0.17917 D21 -0.01304 -0.00001 0.00082 0.00001 0.00082 -0.01222 D22 3.12615 0.00003 -0.00106 0.00224 0.00118 3.12733 D23 -3.13794 -0.00004 0.00229 -0.00172 0.00057 -3.13737 D24 0.00125 0.00000 0.00042 0.00052 0.00093 0.00218 D25 -0.01301 -0.00001 0.00084 -0.00007 0.00077 -0.01224 D26 3.12616 0.00003 -0.00104 0.00221 0.00117 3.12734 D27 -3.13793 -0.00004 0.00230 -0.00176 0.00054 -3.13739 D28 0.00125 0.00000 0.00042 0.00052 0.00094 0.00219 D29 -0.08138 0.00006 0.00053 0.00659 0.00712 -0.07426 D30 3.06250 0.00002 0.00232 0.00446 0.00678 3.06928 D31 3.06252 0.00002 0.00232 0.00442 0.00674 3.06926 D32 -0.07679 -0.00002 0.00411 0.00229 0.00640 -0.07039 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.053373 0.001800 NO RMS Displacement 0.015593 0.001200 NO Predicted change in Energy=-8.761538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.741602 1.466152 0.181756 2 6 0 0.622689 0.743620 0.009512 3 6 0 0.622674 -0.743632 -0.009663 4 6 0 1.741566 -1.466190 -0.181937 5 1 0 -0.663218 2.489899 -0.280673 6 6 0 -0.683174 1.409792 -0.142770 7 6 0 -0.683194 -1.409773 0.142705 8 6 0 -1.841038 -0.723694 0.095540 9 6 0 -1.841029 0.723735 -0.095549 10 1 0 -0.663251 -2.489879 0.280620 11 1 0 -2.807295 -1.214738 0.194719 12 1 0 -2.807283 1.214799 -0.194659 13 1 0 1.754596 2.545628 0.197618 14 1 0 2.719084 1.030852 0.324346 15 1 0 2.719050 -1.030915 -0.324563 16 1 0 1.754522 -2.545668 -0.197789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343014 0.000000 3 C 2.484308 1.487376 0.000000 4 C 2.954810 2.484311 1.343015 0.000000 5 H 2.654253 2.187979 3.490371 4.630700 0.000000 6 C 2.447046 1.473856 2.521941 3.761937 1.089058 7 C 3.761928 2.521938 1.473855 2.447047 3.922638 8 C 4.199782 2.868861 2.466037 3.669243 3.443252 9 C 3.669241 2.466037 2.868863 4.199789 2.130926 10 H 4.630688 3.490367 2.187978 2.654251 5.011312 11 H 5.280133 3.954018 3.468198 4.571350 4.306669 12 H 4.571348 3.468199 3.954020 5.280142 2.496056 13 H 1.079671 2.136313 3.484745 4.029754 2.465297 14 H 1.079486 2.139275 2.766820 2.728934 3.732939 15 H 2.728939 2.766824 2.139273 1.079482 4.882397 16 H 4.029754 3.484743 2.136306 1.079672 5.586526 6 7 8 9 10 6 C 0.000000 7 C 2.833980 0.000000 8 C 2.439099 1.346674 0.000000 9 C 1.346675 2.439099 1.459989 0.000000 10 H 3.922638 1.089058 2.130926 3.443252 0.000000 11 H 3.393221 2.133671 1.088399 2.185315 2.496055 12 H 2.133672 3.393220 2.185315 1.088399 4.306669 13 H 2.710850 4.646615 4.860810 4.041505 5.586520 14 H 3.455018 4.191078 4.891370 4.589692 4.882382 15 H 4.191089 3.455016 4.589692 4.891377 3.732932 16 H 4.646617 2.710840 4.041495 4.860807 2.465282 11 12 13 14 15 11 H 0.000000 12 H 2.460541 0.000000 13 H 5.911955 4.768200 0.000000 14 H 5.966603 5.553732 1.800235 0.000000 15 H 5.553732 5.966613 3.740924 2.161473 0.000000 16 H 4.768188 5.911953 5.106627 3.740922 1.800239 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 1.740026 -1.465869 -0.184320 2 6 0 0.621127 -0.743612 -0.010831 3 6 0 0.621135 0.743606 0.010850 4 6 0 1.740044 1.465856 0.184314 5 1 0 -0.664798 -2.490358 0.276443 6 6 0 -0.684741 -1.410019 0.140360 7 6 0 -0.684725 1.410022 -0.140362 8 6 0 -1.842579 0.723883 -0.094324 9 6 0 -1.842588 -0.723867 0.094325 10 1 0 -0.664770 2.490359 -0.276458 11 1 0 -2.808831 1.215108 -0.192652 12 1 0 -2.808847 -1.215081 0.192632 13 1 0 1.753002 -2.545318 -0.202002 14 1 0 2.717511 -1.030344 -0.326200 15 1 0 2.717524 1.030326 0.326182 16 1 0 1.753016 2.545305 0.201985 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2018846 2.3558017 1.3721814 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 186.7057578037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 0.000000 0.000006 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) = 0.873333410638E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-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 -0.000401173 0.000168736 -0.000186813 2 6 0.000107241 0.000109968 0.000135265 3 6 0.000107952 -0.000109528 -0.000132876 4 6 -0.000404566 -0.000168734 0.000186554 5 1 0.000017012 0.000282938 -0.000050855 6 6 0.000280180 -0.000237225 0.000175091 7 6 0.000280662 0.000236045 -0.000177183 8 6 -0.000027957 0.000615960 -0.000121054 9 6 -0.000027061 -0.000615519 0.000122241 10 1 0.000016866 -0.000282928 0.000050830 11 1 -0.000098128 0.000067177 0.000002500 12 1 -0.000098188 -0.000067057 -0.000003006 13 1 0.000002042 -0.000051810 -0.000008486 14 1 0.000120247 -0.000062169 0.000015885 15 1 0.000121800 0.000062450 -0.000016535 16 1 0.000003070 0.000051697 0.000008441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615960 RMS 0.000198557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000628658 RMS 0.000129052 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= -1.40D-05 DEPred=-8.76D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 6.4816D-01 1.9540D-01 Trust test= 1.60D+00 RLast= 6.51D-02 DXMaxT set to 3.85D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00122 0.01310 0.01511 0.01714 0.01727 Eigenvalues --- 0.01917 0.02022 0.02313 0.02370 0.02597 Eigenvalues --- 0.02602 0.02605 0.02621 0.15852 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.16084 Eigenvalues --- 0.16475 0.21995 0.22227 0.24225 0.24995 Eigenvalues --- 0.26391 0.31931 0.32741 0.33352 0.33828 Eigenvalues --- 0.33903 0.34222 0.34240 0.34271 0.35953 Eigenvalues --- 0.36011 0.37862 0.48862 0.52709 0.52864 Eigenvalues --- 0.66247 0.78719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.46277616D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.92986 -2.27715 0.34728 Iteration 1 RMS(Cart)= 0.03863191 RMS(Int)= 0.00034790 Iteration 2 RMS(Cart)= 0.00058821 RMS(Int)= 0.00009699 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00009699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53793 -0.00023 0.00086 -0.00026 0.00059 2.53852 R2 2.04028 -0.00005 0.00078 -0.00014 0.00065 2.04093 R3 2.03993 0.00014 -0.00130 0.00043 -0.00087 2.03906 R4 2.81073 0.00014 -0.00018 0.00016 -0.00012 2.81061 R5 2.78518 -0.00017 -0.00058 0.00005 -0.00058 2.78460 R6 2.53793 -0.00023 0.00086 -0.00026 0.00060 2.53853 R7 2.78518 -0.00017 -0.00058 0.00005 -0.00058 2.78461 R8 2.03992 0.00014 -0.00132 0.00043 -0.00089 2.03904 R9 2.04028 -0.00005 0.00079 -0.00014 0.00065 2.04094 R10 2.05802 0.00029 -0.00126 0.00111 -0.00015 2.05787 R11 2.54485 0.00014 -0.00019 0.00039 0.00024 2.54509 R12 2.54485 0.00014 -0.00020 0.00039 0.00024 2.54509 R13 2.05802 0.00029 -0.00126 0.00111 -0.00015 2.05788 R14 2.75898 -0.00063 0.00015 -0.00104 -0.00078 2.75819 R15 2.05678 0.00006 -0.00071 0.00045 -0.00025 2.05652 R16 2.05678 0.00006 -0.00071 0.00045 -0.00025 2.05652 A1 2.15293 0.00001 -0.00163 0.00030 -0.00133 2.15160 A2 2.15845 -0.00001 0.00204 -0.00027 0.00177 2.16022 A3 1.97179 0.00000 -0.00041 -0.00003 -0.00043 1.97136 A4 2.14077 0.00028 -0.00091 0.00079 0.00006 2.14083 A5 2.10396 -0.00023 -0.00143 -0.00131 -0.00255 2.10140 A6 2.03825 -0.00005 0.00236 0.00061 0.00258 2.04083 A7 2.14077 0.00028 -0.00091 0.00078 0.00007 2.14084 A8 2.03825 -0.00005 0.00236 0.00060 0.00257 2.04081 A9 2.10396 -0.00023 -0.00142 -0.00131 -0.00255 2.10141 A10 2.15845 -0.00001 0.00204 -0.00028 0.00177 2.16021 A11 2.15292 0.00001 -0.00167 0.00031 -0.00136 2.15155 A12 1.97181 0.00000 -0.00036 -0.00004 -0.00040 1.97141 A13 2.03211 -0.00001 -0.00054 -0.00008 -0.00050 2.03161 A14 2.12692 0.00000 0.00174 0.00047 0.00198 2.12890 A15 2.12404 0.00001 -0.00118 -0.00039 -0.00146 2.12259 A16 2.12692 0.00000 0.00174 0.00048 0.00199 2.12891 A17 2.03211 -0.00001 -0.00054 -0.00008 -0.00051 2.03160 A18 2.12404 0.00001 -0.00118 -0.00040 -0.00146 2.12258 A19 2.10558 0.00005 0.00009 0.00012 0.00011 2.10570 A20 2.12970 0.00008 -0.00107 0.00037 -0.00065 2.12905 A21 2.04790 -0.00013 0.00098 -0.00050 0.00053 2.04844 A22 2.10558 0.00005 0.00008 0.00011 0.00011 2.10569 A23 2.12970 0.00008 -0.00106 0.00037 -0.00065 2.12905 A24 2.04790 -0.00013 0.00098 -0.00049 0.00053 2.04844 D1 -3.14153 -0.00002 0.00160 -0.00243 -0.00082 3.14084 D2 -0.02277 0.00000 0.00272 0.00222 0.00493 -0.01784 D3 -0.00646 -0.00001 0.00267 -0.00127 0.00141 -0.00505 D4 3.11230 0.00001 0.00379 0.00337 0.00715 3.11945 D5 -0.28920 0.00010 0.04167 0.02048 0.06215 -0.22705 D6 2.87438 0.00009 0.04037 0.01655 0.05692 2.93130 D7 2.87442 0.00009 0.04063 0.01602 0.05666 2.93107 D8 -0.24519 0.00007 0.03933 0.01210 0.05143 -0.19376 D9 0.17919 -0.00003 -0.02692 -0.01340 -0.04033 0.13886 D10 -2.94678 -0.00006 -0.02845 -0.01345 -0.04191 -2.98870 D11 -2.98393 -0.00001 -0.02590 -0.00902 -0.03493 -3.01887 D12 0.17328 -0.00004 -0.02743 -0.00907 -0.03652 0.13676 D13 -0.00647 -0.00001 0.00291 -0.00175 0.00117 -0.00530 D14 -3.14154 -0.00002 0.00115 -0.00148 -0.00032 3.14132 D15 3.11233 0.00001 0.00430 0.00234 0.00664 3.11897 D16 -0.02274 0.00000 0.00255 0.00261 0.00515 -0.01759 D17 0.17330 -0.00004 -0.02732 -0.00929 -0.03663 0.13666 D18 -2.98392 -0.00001 -0.02584 -0.00915 -0.03500 -3.01892 D19 -2.94680 -0.00006 -0.02860 -0.01316 -0.04177 -2.98857 D20 0.17917 -0.00003 -0.02711 -0.01302 -0.04014 0.13903 D21 -0.01222 -0.00001 0.00096 0.00237 0.00332 -0.00890 D22 3.12733 0.00002 0.00309 -0.00136 0.00173 3.12907 D23 -3.13737 -0.00005 -0.00066 0.00231 0.00164 -3.13573 D24 0.00218 -0.00002 0.00148 -0.00142 0.00005 0.00223 D25 -0.01224 -0.00001 0.00085 0.00260 0.00344 -0.00880 D26 3.12734 0.00002 0.00307 -0.00130 0.00176 3.12910 D27 -3.13739 -0.00004 -0.00072 0.00245 0.00172 -3.13567 D28 0.00219 -0.00002 0.00150 -0.00145 0.00004 0.00223 D29 -0.07426 0.00003 0.01334 0.00113 0.01447 -0.05978 D30 3.06928 0.00000 0.01131 0.00469 0.01600 3.08528 D31 3.06926 0.00000 0.01123 0.00485 0.01608 3.08534 D32 -0.07039 -0.00002 0.00920 0.00841 0.01760 -0.05279 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.132820 0.001800 NO RMS Displacement 0.038631 0.001200 NO Predicted change in Energy=-1.463844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.745294 1.467361 0.141528 2 6 0 0.621643 0.743617 0.006864 3 6 0 0.621643 -0.743633 -0.006729 4 6 0 1.745274 -1.467387 -0.141530 5 1 0 -0.667695 2.495572 -0.222477 6 6 0 -0.685937 1.412143 -0.114179 7 6 0 -0.685964 -1.412135 0.114179 8 6 0 -1.844121 -0.725741 0.076572 9 6 0 -1.844109 0.725775 -0.076582 10 1 0 -0.667750 -2.495570 0.222425 11 1 0 -2.810260 -1.220557 0.154396 12 1 0 -2.810235 1.220601 -0.154471 13 1 0 1.756922 2.547261 0.152034 14 1 0 2.727435 1.034895 0.254060 15 1 0 2.727366 -1.034925 -0.254406 16 1 0 1.756795 -2.547287 -0.152470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343328 0.000000 3 C 2.484565 1.487312 0.000000 4 C 2.948367 2.484573 1.343331 0.000000 5 H 2.648062 2.187313 3.493048 4.640476 0.000000 6 C 2.445265 1.473549 2.523625 3.768718 1.088980 7 C 3.768721 2.523612 1.473550 2.445273 3.922224 8 C 4.206877 2.871214 2.467236 3.671698 3.442422 9 C 3.671694 2.467229 2.871232 4.206881 2.130121 10 H 4.640490 3.493041 2.187311 2.648077 5.010932 11 H 5.289436 3.956982 3.468627 4.571804 4.306069 12 H 4.571800 3.468621 3.956998 5.289434 2.494124 13 H 1.080014 2.136133 3.484831 4.025384 2.453915 14 H 1.079023 2.140165 2.768669 2.717084 3.726603 15 H 2.717106 2.768671 2.140156 1.079013 4.898149 16 H 4.025415 3.484825 2.136113 1.080017 5.595845 6 7 8 9 10 6 C 0.000000 7 C 2.833496 0.000000 8 C 2.438919 1.346803 0.000000 9 C 1.346803 2.438924 1.459574 0.000000 10 H 3.922226 1.088981 2.130121 3.442425 0.000000 11 H 3.393522 2.133296 1.088266 2.185178 2.494120 12 H 2.133296 3.393523 2.185179 1.088264 4.306068 13 H 2.706829 4.652520 4.866801 4.041968 5.595904 14 H 3.453842 4.202239 4.902088 4.593897 4.898210 15 H 4.202196 3.453833 4.593870 4.902048 3.726616 16 H 4.652473 2.706796 4.041916 4.866745 2.453903 11 12 13 14 15 11 H 0.000000 12 H 2.460620 0.000000 13 H 5.920778 4.765805 0.000000 14 H 5.980222 5.555823 1.799877 0.000000 15 H 5.555797 5.980168 3.733499 2.131359 0.000000 16 H 4.765750 5.920705 5.103641 3.733555 1.799900 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 1.744313 -1.466996 -0.145261 2 6 0 0.620663 -0.743597 -0.008756 3 6 0 0.620662 0.743614 0.008606 4 6 0 1.744294 1.467025 0.145234 5 1 0 -0.668672 -2.496128 0.216153 6 6 0 -0.686916 -1.412429 0.110601 7 6 0 -0.686946 1.412419 -0.110598 8 6 0 -1.845103 0.725931 -0.074723 9 6 0 -1.845089 -0.725968 0.074752 10 1 0 -0.668734 2.496125 -0.216098 11 1 0 -2.811242 1.220942 -0.151286 12 1 0 -2.811214 -1.220991 0.151394 13 1 0 1.755942 -2.546867 -0.158505 14 1 0 2.726453 -1.034246 -0.256704 15 1 0 2.726387 1.034279 0.257006 16 1 0 1.755813 2.546894 0.158910 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2087011 2.3555527 1.3676223 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 186.6940880666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 0.000000 -0.000007 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) = 0.873110487206E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 -0.000663868 0.000515415 -0.000194199 2 6 0.000300574 0.000021497 0.000039040 3 6 0.000295971 -0.000019588 -0.000042639 4 6 -0.000680486 -0.000515330 0.000147791 5 1 0.000019511 0.000397836 -0.000133880 6 6 0.000066368 -0.000357002 0.000243464 7 6 0.000067771 0.000355709 -0.000229643 8 6 0.000156480 0.000558008 -0.000304482 9 6 0.000156643 -0.000559300 0.000301520 10 1 0.000019185 -0.000397575 0.000134199 11 1 -0.000189001 0.000066863 0.000062123 12 1 -0.000189620 -0.000066644 -0.000062081 13 1 0.000055650 -0.000166776 0.000016956 14 1 0.000258118 -0.000206252 0.000066370 15 1 0.000264979 0.000205679 -0.000046527 16 1 0.000061724 0.000167459 0.000001986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680486 RMS 0.000275422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000631066 RMS 0.000154419 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= -2.23D-05 DEPred=-1.46D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 6.4816D-01 4.8458D-01 Trust test= 1.52D+00 RLast= 1.62D-01 DXMaxT set to 4.85D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.01309 0.01492 0.01715 0.01725 Eigenvalues --- 0.01915 0.02028 0.02369 0.02386 0.02602 Eigenvalues --- 0.02603 0.02610 0.02638 0.15972 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16044 0.16220 Eigenvalues --- 0.16567 0.21997 0.22308 0.24308 0.24997 Eigenvalues --- 0.26233 0.32682 0.32755 0.33352 0.33924 Eigenvalues --- 0.34010 0.34222 0.34241 0.34289 0.36011 Eigenvalues --- 0.36106 0.38208 0.51018 0.52709 0.52879 Eigenvalues --- 0.66122 0.78445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.64832062D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58963 -0.02593 -1.12865 0.56495 Iteration 1 RMS(Cart)= 0.03209356 RMS(Int)= 0.00025843 Iteration 2 RMS(Cart)= 0.00040855 RMS(Int)= 0.00012158 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53852 -0.00023 0.00044 -0.00026 0.00019 2.53871 R2 2.04093 -0.00017 0.00047 -0.00047 0.00000 2.04093 R3 2.03906 0.00032 -0.00071 0.00097 0.00026 2.03932 R4 2.81061 0.00019 0.00074 -0.00061 0.00001 2.81062 R5 2.78460 -0.00004 -0.00054 0.00039 -0.00020 2.78440 R6 2.53853 -0.00023 0.00045 -0.00026 0.00018 2.53871 R7 2.78461 -0.00004 -0.00054 0.00039 -0.00021 2.78440 R8 2.03904 0.00033 -0.00071 0.00098 0.00027 2.03931 R9 2.04094 -0.00017 0.00047 -0.00048 0.00000 2.04093 R10 2.05787 0.00041 -0.00011 0.00097 0.00086 2.05874 R11 2.54509 0.00004 0.00035 -0.00034 0.00007 2.54516 R12 2.54509 0.00004 0.00035 -0.00035 0.00006 2.54515 R13 2.05788 0.00041 -0.00010 0.00097 0.00086 2.05874 R14 2.75819 -0.00063 -0.00156 0.00011 -0.00133 2.75687 R15 2.05652 0.00014 -0.00031 0.00059 0.00028 2.05681 R16 2.05652 0.00014 -0.00031 0.00059 0.00028 2.05680 A1 2.15160 0.00014 -0.00093 0.00106 0.00012 2.15172 A2 2.16022 -0.00015 0.00125 -0.00113 0.00011 2.16033 A3 1.97136 0.00002 -0.00031 0.00007 -0.00024 1.97112 A4 2.14083 0.00029 0.00048 0.00006 0.00079 2.14162 A5 2.10140 -0.00022 -0.00214 -0.00046 -0.00236 2.09905 A6 2.04083 -0.00008 0.00172 0.00038 0.00161 2.04243 A7 2.14084 0.00029 0.00049 0.00006 0.00079 2.14163 A8 2.04081 -0.00007 0.00171 0.00040 0.00161 2.04243 A9 2.10141 -0.00022 -0.00213 -0.00046 -0.00236 2.09905 A10 2.16021 -0.00015 0.00125 -0.00113 0.00011 2.16033 A11 2.15155 0.00014 -0.00096 0.00108 0.00013 2.15168 A12 1.97141 0.00001 -0.00028 0.00004 -0.00024 1.97117 A13 2.03161 -0.00001 -0.00053 0.00013 -0.00026 2.03135 A14 2.12890 0.00000 0.00153 0.00016 0.00140 2.13030 A15 2.12259 0.00001 -0.00097 -0.00028 -0.00110 2.12149 A16 2.12891 0.00000 0.00153 0.00016 0.00140 2.13031 A17 2.03160 -0.00001 -0.00053 0.00013 -0.00025 2.03135 A18 2.12258 0.00001 -0.00097 -0.00028 -0.00110 2.12148 A19 2.10570 0.00008 0.00024 0.00007 0.00020 2.10589 A20 2.12905 0.00010 -0.00015 0.00011 0.00001 2.12906 A21 2.04844 -0.00019 -0.00009 -0.00018 -0.00021 2.04823 A22 2.10569 0.00008 0.00023 0.00008 0.00020 2.10589 A23 2.12905 0.00010 -0.00015 0.00010 0.00001 2.12907 A24 2.04844 -0.00019 -0.00009 -0.00018 -0.00021 2.04823 D1 3.14084 0.00002 -0.00059 0.00165 0.00106 -3.14129 D2 -0.01784 0.00000 0.00325 0.00089 0.00413 -0.01371 D3 -0.00505 -0.00003 0.00073 -0.00029 0.00045 -0.00461 D4 3.11945 -0.00004 0.00457 -0.00104 0.00352 3.12297 D5 -0.22705 0.00006 0.04471 0.00668 0.05140 -0.17566 D6 2.93130 0.00006 0.04106 0.00704 0.04809 2.97939 D7 2.93107 0.00007 0.04104 0.00742 0.04846 2.97953 D8 -0.19376 0.00008 0.03740 0.00777 0.04515 -0.14861 D9 0.13886 0.00003 -0.02700 -0.00366 -0.03067 0.10820 D10 -2.98870 -0.00003 -0.02982 -0.00478 -0.03462 -3.02332 D11 -3.01887 0.00002 -0.02339 -0.00437 -0.02777 -3.04664 D12 0.13676 -0.00004 -0.02620 -0.00550 -0.03173 0.10503 D13 -0.00530 -0.00001 0.00077 0.00001 0.00079 -0.00452 D14 3.14132 0.00000 -0.00060 0.00097 0.00038 -3.14148 D15 3.11897 -0.00002 0.00459 -0.00035 0.00423 3.12320 D16 -0.01759 -0.00001 0.00322 0.00062 0.00383 -0.01376 D17 0.13666 -0.00003 -0.02622 -0.00533 -0.03158 0.10509 D18 -3.01892 0.00003 -0.02340 -0.00427 -0.02768 -3.04660 D19 -2.98857 -0.00003 -0.02981 -0.00499 -0.03482 -3.02340 D20 0.13903 0.00003 -0.02699 -0.00393 -0.03093 0.10810 D21 -0.00890 -0.00003 0.00140 0.00027 0.00168 -0.00722 D22 3.12907 0.00004 0.00300 0.00070 0.00371 3.13278 D23 -3.13573 -0.00009 -0.00157 -0.00091 -0.00249 -3.13822 D24 0.00223 -0.00002 0.00004 -0.00048 -0.00045 0.00178 D25 -0.00880 -0.00004 0.00142 0.00011 0.00152 -0.00727 D26 3.12910 0.00004 0.00300 0.00067 0.00368 3.13278 D27 -3.13567 -0.00010 -0.00155 -0.00102 -0.00258 -3.13826 D28 0.00223 -0.00002 0.00003 -0.00045 -0.00043 0.00180 D29 -0.05978 0.00006 0.01189 0.00263 0.01454 -0.04524 D30 3.08528 -0.00001 0.01036 0.00222 0.01259 3.09787 D31 3.08534 -0.00001 0.01038 0.00209 0.01248 3.09782 D32 -0.05279 -0.00008 0.00886 0.00168 0.01053 -0.04225 Item Value Threshold Converged? Maximum Force 0.000631 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.110395 0.001800 NO RMS Displacement 0.032095 0.001200 NO Predicted change in Energy=-7.775022D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.747430 1.468945 0.107351 2 6 0 0.621347 0.743640 0.004081 3 6 0 0.621334 -0.743653 -0.004341 4 6 0 1.747402 -1.468986 -0.107601 5 1 0 -0.670688 2.499601 -0.174865 6 6 0 -0.687611 1.413646 -0.089485 7 6 0 -0.687629 -1.413624 0.089391 8 6 0 -1.845904 -0.726982 0.059516 9 6 0 -1.845897 0.727025 -0.059522 10 1 0 -0.670722 -2.499578 0.174805 11 1 0 -2.812394 -1.223767 0.120738 12 1 0 -2.812385 1.223827 -0.120622 13 1 0 1.758281 2.548878 0.114697 14 1 0 2.732780 1.037843 0.195828 15 1 0 2.732761 -1.037905 -0.195987 16 1 0 1.758197 -2.548924 -0.114771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343427 0.000000 3 C 2.485188 1.487317 0.000000 4 C 2.945784 2.485194 1.343429 0.000000 5 H 2.643708 2.187413 3.495296 4.647727 0.000000 6 C 2.443609 1.473442 2.524782 3.773484 1.089438 7 C 3.773465 2.524774 1.473441 2.443613 3.922174 8 C 4.211464 2.872826 2.468120 3.672920 3.441934 9 C 3.672913 2.468119 2.872832 4.211481 2.129894 10 H 4.647707 3.495290 2.187412 2.643708 5.011393 11 H 5.295552 3.959151 3.469387 4.572091 4.305549 12 H 4.572085 3.469387 3.959157 5.295571 2.493473 13 H 1.080012 2.136290 3.485338 4.024023 2.446664 14 H 1.079163 2.140438 2.769838 2.710578 3.722600 15 H 2.710570 2.769837 2.140429 1.079155 4.908957 16 H 4.024019 3.485331 2.136271 1.080015 5.602740 6 7 8 9 10 6 C 0.000000 7 C 2.832923 0.000000 8 C 2.438469 1.346837 0.000000 9 C 1.346838 2.438470 1.458872 0.000000 10 H 3.922175 1.089439 2.129892 3.441934 0.000000 11 H 3.393353 2.133461 1.088415 2.184536 2.493467 12 H 2.133463 3.393353 2.184535 1.088414 4.305548 13 H 2.704224 4.656666 4.870775 4.042227 5.602729 14 H 3.452782 4.209539 4.908924 4.596313 4.908932 15 H 4.209559 3.452777 4.596316 4.908941 3.722589 16 H 4.656670 2.704192 4.042201 4.870769 2.446618 11 12 13 14 15 11 H 0.000000 12 H 2.459466 0.000000 13 H 5.926547 4.764674 0.000000 14 H 5.989113 5.557300 1.799850 0.000000 15 H 5.557302 5.989136 3.729765 2.112403 0.000000 16 H 4.764642 5.926543 5.102963 3.729769 1.799874 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 1.746706 -1.468647 -0.111931 2 6 0 0.620641 -0.743636 -0.006425 3 6 0 0.620658 0.743625 0.006509 4 6 0 1.746745 1.468619 0.111933 5 1 0 -0.671423 -2.500106 0.167235 6 6 0 -0.688327 -1.413896 0.085150 7 6 0 -0.688294 1.413903 -0.085150 8 6 0 -1.846581 0.727197 -0.057320 9 6 0 -1.846600 -0.727164 0.057307 10 1 0 -0.671367 2.500111 -0.167269 11 1 0 -2.813064 1.224185 -0.117005 12 1 0 -2.813096 -1.224130 0.116930 13 1 0 1.757535 -2.548552 -0.122552 14 1 0 2.732063 -1.037298 -0.199131 15 1 0 2.732097 1.037252 0.198980 16 1 0 1.757562 2.548529 0.122378 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2121180 2.3558660 1.3645709 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 186.6832116158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000000 0.000010 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) = 0.872986329879E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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 -0.000481853 0.000462361 -0.000024722 2 6 0.000205821 0.000000666 0.000108301 3 6 0.000206669 0.000000799 -0.000104027 4 6 -0.000489161 -0.000463497 0.000042869 5 1 0.000028892 0.000225556 -0.000055293 6 6 -0.000053690 -0.000208002 0.000068636 7 6 -0.000052761 0.000205763 -0.000076241 8 6 0.000148805 0.000244107 -0.000080735 9 6 0.000150667 -0.000243434 0.000083268 10 1 0.000028878 -0.000225263 0.000055014 11 1 -0.000129525 0.000037198 0.000006623 12 1 -0.000129751 -0.000036850 -0.000007359 13 1 0.000059768 -0.000171280 -0.000026341 14 1 0.000220574 -0.000189162 -0.000000748 15 1 0.000223706 0.000188566 -0.000008115 16 1 0.000062961 0.000172473 0.000018870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489161 RMS 0.000186675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000284497 RMS 0.000095581 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= -1.24D-05 DEPred=-7.78D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 8.1496D-01 4.0209D-01 Trust test= 1.60D+00 RLast= 1.34D-01 DXMaxT set to 4.85D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.01309 0.01489 0.01720 0.01739 Eigenvalues --- 0.01914 0.02042 0.02361 0.02372 0.02602 Eigenvalues --- 0.02603 0.02620 0.02704 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16054 0.16291 Eigenvalues --- 0.16605 0.21998 0.22354 0.24363 0.24998 Eigenvalues --- 0.26115 0.32306 0.32765 0.33352 0.33973 Eigenvalues --- 0.34115 0.34222 0.34241 0.34289 0.36011 Eigenvalues --- 0.36339 0.38688 0.46218 0.52709 0.52890 Eigenvalues --- 0.57654 0.79126 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.21004167D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72083 -0.35972 -0.87796 0.60216 -0.08531 Iteration 1 RMS(Cart)= 0.03201627 RMS(Int)= 0.00025177 Iteration 2 RMS(Cart)= 0.00041093 RMS(Int)= 0.00010181 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53871 -0.00012 0.00012 0.00005 0.00017 2.53887 R2 2.04093 -0.00017 0.00002 -0.00045 -0.00043 2.04050 R3 2.03932 0.00028 0.00023 0.00060 0.00083 2.04015 R4 2.81062 0.00012 0.00003 0.00006 -0.00002 2.81060 R5 2.78440 0.00001 -0.00020 0.00015 -0.00010 2.78430 R6 2.53871 -0.00012 0.00012 0.00005 0.00016 2.53888 R7 2.78440 0.00001 -0.00020 0.00015 -0.00010 2.78431 R8 2.03931 0.00028 0.00023 0.00061 0.00084 2.04015 R9 2.04093 -0.00017 0.00002 -0.00045 -0.00043 2.04050 R10 2.05874 0.00023 0.00091 0.00002 0.00094 2.05967 R11 2.54516 -0.00002 0.00019 -0.00030 -0.00005 2.54510 R12 2.54515 -0.00002 0.00019 -0.00029 -0.00005 2.54510 R13 2.05874 0.00023 0.00091 0.00002 0.00093 2.05968 R14 2.75687 -0.00028 -0.00130 0.00018 -0.00102 2.75585 R15 2.05681 0.00010 0.00030 0.00010 0.00040 2.05721 R16 2.05680 0.00010 0.00030 0.00010 0.00040 2.05721 A1 2.15172 0.00014 0.00005 0.00084 0.00089 2.15261 A2 2.16033 -0.00016 0.00017 -0.00093 -0.00076 2.15957 A3 1.97112 0.00002 -0.00022 0.00010 -0.00012 1.97100 A4 2.14162 0.00012 0.00085 -0.00023 0.00082 2.14244 A5 2.09905 -0.00008 -0.00224 0.00017 -0.00187 2.09718 A6 2.04243 -0.00004 0.00145 0.00007 0.00110 2.04354 A7 2.14163 0.00012 0.00085 -0.00023 0.00081 2.14244 A8 2.04243 -0.00004 0.00145 0.00007 0.00111 2.04353 A9 2.09905 -0.00008 -0.00224 0.00017 -0.00187 2.09718 A10 2.16033 -0.00016 0.00017 -0.00093 -0.00076 2.15956 A11 2.15168 0.00014 0.00005 0.00086 0.00092 2.15259 A12 1.97117 0.00001 -0.00022 0.00007 -0.00015 1.97103 A13 2.03135 -0.00002 -0.00022 -0.00017 -0.00027 2.03108 A14 2.13030 -0.00001 0.00126 -0.00002 0.00099 2.13129 A15 2.12149 0.00003 -0.00100 0.00019 -0.00069 2.12079 A16 2.13031 -0.00001 0.00125 -0.00002 0.00099 2.13130 A17 2.03135 -0.00002 -0.00022 -0.00017 -0.00027 2.03108 A18 2.12148 0.00003 -0.00100 0.00019 -0.00069 2.12079 A19 2.10589 0.00005 0.00016 0.00008 0.00015 2.10604 A20 2.12906 0.00007 0.00007 0.00013 0.00024 2.12931 A21 2.04823 -0.00012 -0.00023 -0.00021 -0.00039 2.04784 A22 2.10589 0.00005 0.00016 0.00008 0.00015 2.10604 A23 2.12907 0.00007 0.00007 0.00012 0.00024 2.12931 A24 2.04823 -0.00012 -0.00023 -0.00021 -0.00039 2.04784 D1 -3.14129 -0.00004 0.00003 -0.00188 -0.00184 3.14005 D2 -0.01371 -0.00002 0.00402 -0.00068 0.00334 -0.01038 D3 -0.00461 0.00001 0.00010 0.00125 0.00136 -0.00325 D4 3.12297 0.00003 0.00409 0.00246 0.00654 3.12951 D5 -0.17566 0.00005 0.04826 0.00415 0.05242 -0.12324 D6 2.97939 0.00003 0.04434 0.00336 0.04769 3.02708 D7 2.97953 0.00003 0.04443 0.00298 0.04741 3.02693 D8 -0.14861 0.00001 0.04051 0.00218 0.04268 -0.10593 D9 0.10820 0.00000 -0.02938 -0.00220 -0.03158 0.07661 D10 -3.02332 -0.00002 -0.03242 -0.00241 -0.03484 -3.05816 D11 -3.04664 0.00002 -0.02562 -0.00106 -0.02669 -3.07333 D12 0.10503 0.00000 -0.02865 -0.00127 -0.02994 0.07509 D13 -0.00452 0.00000 0.00020 0.00094 0.00115 -0.00337 D14 -3.14148 -0.00003 -0.00016 -0.00124 -0.00139 3.14031 D15 3.12320 0.00002 0.00429 0.00176 0.00603 3.12923 D16 -0.01376 -0.00001 0.00393 -0.00042 0.00350 -0.01027 D17 0.10509 0.00000 -0.02862 -0.00142 -0.03006 0.07503 D18 -3.04660 0.00002 -0.02559 -0.00117 -0.02677 -3.07337 D19 -3.02340 -0.00002 -0.03248 -0.00219 -0.03468 -3.05808 D20 0.10810 0.00000 -0.02945 -0.00194 -0.03139 0.07671 D21 -0.00722 -0.00001 0.00214 -0.00054 0.00160 -0.00562 D22 3.13278 0.00001 0.00249 0.00016 0.00265 3.13543 D23 -3.13822 -0.00003 -0.00106 -0.00075 -0.00182 -3.14004 D24 0.00178 -0.00001 -0.00071 -0.00006 -0.00077 0.00101 D25 -0.00727 -0.00001 0.00210 -0.00038 0.00172 -0.00556 D26 3.13278 0.00001 0.00248 0.00018 0.00266 3.13544 D27 -3.13826 -0.00003 -0.00109 -0.00064 -0.00174 -3.14000 D28 0.00180 -0.00001 -0.00071 -0.00009 -0.00079 0.00100 D29 -0.04524 0.00002 0.01212 0.00142 0.01355 -0.03169 D30 3.09787 0.00000 0.01179 0.00076 0.01255 3.11042 D31 3.09782 0.00000 0.01176 0.00089 0.01265 3.11047 D32 -0.04225 -0.00002 0.01142 0.00023 0.01165 -0.03061 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.111775 0.001800 NO RMS Displacement 0.032019 0.001200 NO Predicted change in Energy=-4.544526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.748819 1.470267 0.074236 2 6 0 0.621039 0.743642 0.002393 3 6 0 0.621029 -0.743657 -0.002359 4 6 0 1.748790 -1.470300 -0.074322 5 1 0 -0.672845 2.502776 -0.127313 6 6 0 -0.688908 1.414748 -0.064936 7 6 0 -0.688937 -1.414735 0.064915 8 6 0 -1.847234 -0.727886 0.042866 9 6 0 -1.847220 0.727924 -0.042865 10 1 0 -0.672899 -2.502767 0.127248 11 1 0 -2.814216 -1.225987 0.087008 12 1 0 -2.814191 1.226043 -0.087038 13 1 0 1.759880 2.549992 0.076975 14 1 0 2.736719 1.039345 0.136680 15 1 0 2.736678 -1.039390 -0.136979 16 1 0 1.759797 -2.550028 -0.077297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343514 0.000000 3 C 2.485807 1.487307 0.000000 4 C 2.944317 2.485809 1.343516 0.000000 5 H 2.640294 2.187581 3.497006 4.653220 0.000000 6 C 2.442328 1.473391 2.525582 3.777031 1.089933 7 C 3.777032 2.525577 1.473391 2.442332 3.922258 8 C 4.214790 2.873918 2.468727 3.673731 3.441704 9 C 3.673728 2.468724 2.873925 4.214791 2.129879 10 H 4.653227 3.497004 2.187582 2.640302 5.012011 11 H 5.300116 3.960755 3.470091 4.572389 4.305239 12 H 4.572386 3.470089 3.960760 5.300116 2.493398 13 H 1.079786 2.136685 3.485886 4.023154 2.441744 14 H 1.079602 2.140461 2.770302 2.705337 3.719738 15 H 2.705338 2.770299 2.140457 1.079599 4.916491 16 H 4.023164 3.485883 2.136676 1.079788 5.608126 6 7 8 9 10 6 C 0.000000 7 C 2.832461 0.000000 8 C 2.438077 1.346811 0.000000 9 C 1.346811 2.438079 1.458332 0.000000 10 H 3.922259 1.089933 2.129879 3.441705 0.000000 11 H 3.393155 2.133759 1.088627 2.183969 2.493396 12 H 2.133759 3.393156 2.183969 1.088626 4.305238 13 H 2.702866 4.660034 4.874107 4.042953 5.608147 14 H 3.452029 4.214591 4.913709 4.598012 4.916517 15 H 4.214573 3.452026 4.598003 4.913693 3.719745 16 H 4.660017 2.702852 4.042934 4.874087 2.441738 11 12 13 14 15 11 H 0.000000 12 H 2.458200 0.000000 13 H 5.931313 4.764648 0.000000 14 H 5.995588 5.558553 1.799954 0.000000 15 H 5.558544 5.995568 3.726067 2.096671 0.000000 16 H 4.764627 5.931288 5.102353 3.726092 1.799968 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 1.748394 -1.470017 -0.079282 2 6 0 0.620621 -0.743634 -0.004952 3 6 0 0.620619 0.743641 0.004857 4 6 0 1.748386 1.470028 0.079272 5 1 0 -0.673273 -2.503190 0.118793 6 6 0 -0.689331 -1.414956 0.060117 7 6 0 -0.689342 1.414952 -0.060115 8 6 0 -1.847644 0.728039 -0.040383 9 6 0 -1.847638 -0.728054 0.040399 10 1 0 -0.673299 2.503189 -0.118749 11 1 0 -2.814623 1.226294 -0.082817 12 1 0 -2.814612 -1.226314 0.082893 13 1 0 1.759449 -2.549727 -0.085691 14 1 0 2.736296 -1.038892 -0.140275 15 1 0 2.736273 1.038901 0.140449 16 1 0 1.759401 2.549739 0.085918 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2144409 2.3561587 1.3623324 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 186.6742301044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000000 -0.000007 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) = 0.872928054387E-01 A.U. after 11 cycles NFock= 10 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 -0.000172578 0.000176976 -0.000100545 2 6 0.000127576 0.000068541 -0.000032884 3 6 0.000126430 -0.000068153 0.000029236 4 6 -0.000179114 -0.000176790 0.000076408 5 1 0.000027155 0.000015650 -0.000003418 6 6 -0.000105613 0.000000734 0.000038757 7 6 -0.000105320 -0.000001074 -0.000030393 8 6 0.000053995 -0.000019734 0.000019666 9 6 0.000053900 0.000019163 -0.000022077 10 1 0.000027184 -0.000015446 0.000003865 11 1 -0.000029066 0.000018743 -0.000005717 12 1 -0.000029316 -0.000018651 0.000006198 13 1 0.000020463 -0.000102381 0.000037643 14 1 0.000079521 -0.000093023 0.000033807 15 1 0.000081814 0.000092308 -0.000022885 16 1 0.000022969 0.000103137 -0.000027662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179114 RMS 0.000075914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113035 RMS 0.000040178 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 2 3 4 5 6 7 8 DE= -5.83D-06 DEPred=-4.54D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 8.1496D-01 3.9705D-01 Trust test= 1.28D+00 RLast= 1.32D-01 DXMaxT set to 4.85D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.01309 0.01485 0.01719 0.01748 Eigenvalues --- 0.01913 0.02039 0.02358 0.02371 0.02601 Eigenvalues --- 0.02602 0.02624 0.02860 0.15409 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16118 Eigenvalues --- 0.16303 0.21999 0.22359 0.24402 0.24999 Eigenvalues --- 0.26403 0.31595 0.32773 0.33352 0.33769 Eigenvalues --- 0.33994 0.34222 0.34241 0.34319 0.35704 Eigenvalues --- 0.36011 0.38439 0.41342 0.52709 0.52898 Eigenvalues --- 0.55690 0.79680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.80210755D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00050 0.31491 -0.31568 0.04177 -0.04150 Iteration 1 RMS(Cart)= 0.01165184 RMS(Int)= 0.00007372 Iteration 2 RMS(Cart)= 0.00005325 RMS(Int)= 0.00006738 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53887 -0.00007 0.00008 -0.00010 -0.00002 2.53886 R2 2.04050 -0.00010 0.00002 -0.00031 -0.00029 2.04021 R3 2.04015 0.00011 0.00005 0.00034 0.00039 2.04055 R4 2.81060 0.00006 -0.00001 0.00017 0.00009 2.81069 R5 2.78430 0.00005 -0.00008 0.00016 0.00005 2.78436 R6 2.53888 -0.00007 0.00008 -0.00010 -0.00002 2.53886 R7 2.78431 0.00005 -0.00008 0.00016 0.00005 2.78436 R8 2.04015 0.00011 0.00005 0.00034 0.00040 2.04054 R9 2.04050 -0.00010 0.00002 -0.00031 -0.00029 2.04021 R10 2.05967 0.00002 0.00024 -0.00002 0.00022 2.05990 R11 2.54510 -0.00002 0.00001 -0.00004 0.00001 2.54511 R12 2.54510 -0.00002 0.00001 -0.00004 0.00001 2.54511 R13 2.05968 0.00002 0.00024 -0.00002 0.00022 2.05990 R14 2.75585 0.00001 -0.00040 0.00013 -0.00020 2.75565 R15 2.05721 0.00002 0.00007 0.00004 0.00011 2.05731 R16 2.05721 0.00002 0.00007 0.00004 0.00011 2.05731 A1 2.15261 0.00007 0.00000 0.00046 0.00046 2.15307 A2 2.15957 -0.00009 0.00009 -0.00059 -0.00050 2.15907 A3 1.97100 0.00002 -0.00008 0.00012 0.00004 1.97104 A4 2.14244 -0.00005 0.00022 -0.00027 0.00008 2.14252 A5 2.09718 0.00005 -0.00077 0.00022 -0.00041 2.09676 A6 2.04354 0.00000 0.00057 0.00005 0.00034 2.04388 A7 2.14244 -0.00005 0.00022 -0.00027 0.00008 2.14252 A8 2.04353 0.00000 0.00057 0.00005 0.00035 2.04388 A9 2.09718 0.00005 -0.00077 0.00022 -0.00042 2.09676 A10 2.15956 -0.00009 0.00009 -0.00058 -0.00050 2.15907 A11 2.15259 0.00007 0.00000 0.00047 0.00047 2.15307 A12 1.97103 0.00002 -0.00008 0.00011 0.00003 1.97105 A13 2.03108 -0.00002 -0.00009 -0.00017 -0.00019 2.03089 A14 2.13129 -0.00002 0.00048 -0.00006 0.00026 2.13155 A15 2.12079 0.00004 -0.00038 0.00023 -0.00006 2.12073 A16 2.13130 -0.00002 0.00048 -0.00006 0.00025 2.13155 A17 2.03108 -0.00002 -0.00009 -0.00017 -0.00018 2.03089 A18 2.12079 0.00004 -0.00038 0.00023 -0.00006 2.12073 A19 2.10604 0.00002 0.00006 0.00007 0.00007 2.10611 A20 2.12931 0.00002 -0.00003 0.00014 0.00014 2.12945 A21 2.04784 -0.00004 -0.00003 -0.00021 -0.00021 2.04763 A22 2.10604 0.00002 0.00006 0.00007 0.00007 2.10611 A23 2.12931 0.00002 -0.00003 0.00014 0.00014 2.12945 A24 2.04784 -0.00004 -0.00003 -0.00021 -0.00021 2.04763 D1 3.14005 0.00004 0.00038 0.00073 0.00111 3.14117 D2 -0.01038 0.00002 0.00137 0.00073 0.00209 -0.00828 D3 -0.00325 -0.00002 0.00021 -0.00029 -0.00007 -0.00332 D4 3.12951 -0.00003 0.00120 -0.00030 0.00091 3.13041 D5 -0.12324 0.00000 0.01718 0.00148 0.01866 -0.10458 D6 3.02708 0.00001 0.01612 0.00142 0.01753 3.04462 D7 3.02693 0.00001 0.01623 0.00148 0.01771 3.04465 D8 -0.10593 0.00002 0.01517 0.00142 0.01658 -0.08934 D9 0.07661 0.00000 -0.01033 -0.00114 -0.01147 0.06514 D10 -3.05816 0.00000 -0.01159 -0.00116 -0.01276 -3.07092 D11 -3.07333 -0.00001 -0.00940 -0.00114 -0.01054 -3.08387 D12 0.07509 -0.00002 -0.01066 -0.00117 -0.01184 0.06325 D13 -0.00337 -0.00001 0.00032 -0.00025 0.00008 -0.00329 D14 3.14031 0.00003 0.00016 0.00063 0.00079 3.14111 D15 3.12923 -0.00002 0.00144 -0.00019 0.00124 3.13048 D16 -0.01027 0.00002 0.00127 0.00069 0.00196 -0.00831 D17 0.07503 -0.00001 -0.01061 -0.00115 -0.01176 0.06326 D18 -3.07337 -0.00001 -0.00937 -0.00112 -0.01049 -3.08386 D19 -3.05808 -0.00001 -0.01166 -0.00120 -0.01286 -3.07094 D20 0.07671 0.00000 -0.01042 -0.00117 -0.01159 0.06512 D21 -0.00562 0.00001 0.00056 0.00050 0.00106 -0.00456 D22 3.13543 0.00000 0.00122 -0.00029 0.00093 3.13636 D23 -3.14004 0.00000 -0.00076 0.00047 -0.00029 -3.14034 D24 0.00101 -0.00001 -0.00010 -0.00032 -0.00042 0.00058 D25 -0.00556 0.00000 0.00051 0.00048 0.00099 -0.00457 D26 3.13544 0.00000 0.00121 -0.00029 0.00092 3.13636 D27 -3.14000 0.00000 -0.00079 0.00045 -0.00035 -3.14034 D28 0.00100 -0.00001 -0.00010 -0.00032 -0.00042 0.00059 D29 -0.03169 0.00000 0.00488 -0.00013 0.00476 -0.02693 D30 3.11042 0.00000 0.00425 0.00063 0.00488 3.11530 D31 3.11047 0.00000 0.00422 0.00060 0.00482 3.11529 D32 -0.03061 0.00000 0.00359 0.00136 0.00495 -0.02566 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.040249 0.001800 NO RMS Displacement 0.011652 0.001200 NO Predicted change in Energy=-1.038586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.749242 1.470497 0.061520 2 6 0 0.620928 0.743669 0.001220 3 6 0 0.620912 -0.743683 -0.001378 4 6 0 1.749208 -1.470535 -0.061720 5 1 0 -0.673420 2.503730 -0.109925 6 6 0 -0.689348 1.415123 -0.056135 7 6 0 -0.689375 -1.415107 0.056066 8 6 0 -1.847672 -0.728159 0.036905 9 6 0 -1.847658 0.728200 -0.036906 10 1 0 -0.673468 -2.503714 0.109862 11 1 0 -2.814842 -1.226548 0.074623 12 1 0 -2.814820 1.226610 -0.074558 13 1 0 1.760655 2.550066 0.063616 14 1 0 2.737697 1.039179 0.115470 15 1 0 2.737670 -1.039236 -0.115680 16 1 0 1.760592 -2.550106 -0.063766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343505 0.000000 3 C 2.485895 1.487354 0.000000 4 C 2.943613 2.485896 1.343506 0.000000 5 H 2.639366 2.187580 3.497538 4.654701 0.000000 6 C 2.442054 1.473419 2.525910 3.778043 1.090052 7 C 3.778041 2.525909 1.473419 2.442056 3.922383 8 C 4.215742 2.874289 2.468930 3.674016 3.441734 9 C 3.674015 2.468930 2.874290 4.215745 2.129947 10 H 4.654698 3.497537 2.187580 2.639368 5.012266 11 H 5.301423 3.961270 3.470352 4.572601 4.305197 12 H 4.572599 3.470352 3.961271 5.301426 2.493568 13 H 1.079632 2.136807 3.485975 4.022571 2.440694 14 H 1.079810 2.140348 2.770023 2.703179 3.719063 15 H 2.703174 2.770020 2.140346 1.079809 4.918148 16 H 4.022570 3.485973 2.136803 1.079632 5.609617 6 7 8 9 10 6 C 0.000000 7 C 2.832453 0.000000 8 C 2.438037 1.346817 0.000000 9 C 1.346817 2.438038 1.458228 0.000000 10 H 3.922383 1.090052 2.129947 3.441734 0.000000 11 H 3.393118 2.133895 1.088684 2.183787 2.493567 12 H 2.133895 3.393118 2.183787 1.088684 4.305197 13 H 2.702768 4.661041 4.875192 4.043418 5.609616 14 H 3.451872 4.215670 4.914801 4.598414 4.918148 15 H 4.215670 3.451871 4.598414 4.914801 3.719063 16 H 4.661041 2.702762 4.043413 4.875190 2.440686 11 12 13 14 15 11 H 0.000000 12 H 2.457690 0.000000 13 H 5.932800 4.765040 0.000000 14 H 5.997156 5.558929 1.800022 0.000000 15 H 5.558929 5.997158 3.724218 2.091230 0.000000 16 H 4.765034 5.932799 5.101763 3.724222 1.800029 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 1.748910 -1.470281 -0.067034 2 6 0 0.620607 -0.743666 -0.004027 3 6 0 0.620609 0.743666 0.004048 4 6 0 1.748915 1.470278 0.067036 5 1 0 -0.673759 -2.504110 0.100669 6 6 0 -0.689676 -1.415311 0.050890 7 6 0 -0.689672 1.415312 -0.050888 8 6 0 -1.847976 0.728312 -0.034226 9 6 0 -1.847978 -0.728309 0.034221 10 1 0 -0.673754 2.504110 -0.100675 11 1 0 -2.815142 1.226849 -0.070082 12 1 0 -2.815145 -1.226843 0.070063 13 1 0 1.760311 -2.549835 -0.073106 14 1 0 2.737369 -1.038779 -0.119422 15 1 0 2.737373 1.038771 0.119381 16 1 0 1.760312 2.549833 0.073057 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2152718 2.3561127 1.3616895 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 186.6713692435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 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) = 0.872917152751E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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 -0.000037152 0.000062239 0.000019794 2 6 0.000033784 0.000053053 -0.000001546 3 6 0.000034026 -0.000052856 0.000002096 4 6 -0.000038628 -0.000062252 -0.000014233 5 1 0.000015731 -0.000037387 0.000005820 6 6 -0.000101449 0.000019307 -0.000010730 7 6 -0.000101657 -0.000019460 0.000009137 8 6 0.000050902 -0.000077485 0.000000566 9 6 0.000050896 0.000077410 -0.000000107 10 1 0.000015787 0.000037479 -0.000005940 11 1 0.000004217 0.000007294 -0.000001302 12 1 0.000004155 -0.000007261 0.000001176 13 1 0.000008950 -0.000046299 -0.000007369 14 1 0.000025125 -0.000038735 -0.000013242 15 1 0.000025603 0.000038307 0.000010763 16 1 0.000009711 0.000046646 0.000005115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101657 RMS 0.000038329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058493 RMS 0.000024455 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 3 4 5 6 7 8 9 DE= -1.09D-06 DEPred=-1.04D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.95D-02 DXNew= 8.1496D-01 1.4855D-01 Trust test= 1.05D+00 RLast= 4.95D-02 DXMaxT set to 4.85D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.01309 0.01489 0.01719 0.01773 Eigenvalues --- 0.01913 0.02044 0.02341 0.02370 0.02602 Eigenvalues --- 0.02603 0.02622 0.03588 0.13873 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16021 0.16125 Eigenvalues --- 0.16314 0.21999 0.22311 0.24414 0.24999 Eigenvalues --- 0.26210 0.32163 0.32775 0.33006 0.33352 Eigenvalues --- 0.34032 0.34222 0.34241 0.34289 0.35249 Eigenvalues --- 0.36011 0.37789 0.43097 0.52709 0.52900 Eigenvalues --- 0.57109 0.77166 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.70185557D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33920 -0.15911 -0.27558 0.18662 -0.09113 Iteration 1 RMS(Cart)= 0.01092772 RMS(Int)= 0.00004761 Iteration 2 RMS(Cart)= 0.00004734 RMS(Int)= 0.00003943 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53886 -0.00001 0.00006 -0.00001 0.00005 2.53891 R2 2.04021 -0.00005 -0.00012 -0.00010 -0.00021 2.04000 R3 2.04055 0.00004 0.00018 0.00006 0.00024 2.04078 R4 2.81069 0.00002 0.00001 0.00010 0.00008 2.81077 R5 2.78436 0.00002 -0.00003 0.00009 0.00004 2.78440 R6 2.53886 -0.00002 0.00006 -0.00001 0.00005 2.53891 R7 2.78436 0.00002 -0.00003 0.00009 0.00004 2.78440 R8 2.04054 0.00004 0.00018 0.00006 0.00024 2.04078 R9 2.04021 -0.00005 -0.00012 -0.00010 -0.00021 2.04000 R10 2.05990 -0.00004 0.00015 -0.00014 0.00001 2.05991 R11 2.54511 -0.00005 0.00001 -0.00011 -0.00008 2.54504 R12 2.54511 -0.00005 0.00001 -0.00011 -0.00008 2.54504 R13 2.05990 -0.00004 0.00015 -0.00014 0.00000 2.05990 R14 2.75565 0.00006 -0.00020 0.00017 0.00001 2.75567 R15 2.05731 -0.00001 0.00006 -0.00004 0.00002 2.05734 R16 2.05731 -0.00001 0.00006 -0.00004 0.00002 2.05734 A1 2.15307 0.00003 0.00018 0.00015 0.00033 2.15341 A2 2.15907 -0.00004 -0.00016 -0.00021 -0.00037 2.15870 A3 1.97104 0.00001 -0.00003 0.00007 0.00004 1.97108 A4 2.14252 -0.00006 0.00010 -0.00025 -0.00007 2.14245 A5 2.09676 0.00006 -0.00049 0.00022 -0.00019 2.09657 A6 2.04388 0.00000 0.00040 0.00003 0.00027 2.04415 A7 2.14252 -0.00006 0.00010 -0.00025 -0.00007 2.14245 A8 2.04388 0.00000 0.00040 0.00003 0.00027 2.04415 A9 2.09676 0.00006 -0.00049 0.00022 -0.00019 2.09657 A10 2.15907 -0.00004 -0.00016 -0.00021 -0.00037 2.15870 A11 2.15307 0.00003 0.00019 0.00015 0.00034 2.15341 A12 1.97105 0.00001 -0.00003 0.00006 0.00003 1.97108 A13 2.03089 -0.00001 -0.00013 -0.00007 -0.00016 2.03073 A14 2.13155 -0.00001 0.00031 -0.00003 0.00019 2.13174 A15 2.12073 0.00002 -0.00017 0.00010 -0.00003 2.12070 A16 2.13155 -0.00001 0.00031 -0.00003 0.00019 2.13174 A17 2.03089 -0.00001 -0.00013 -0.00007 -0.00016 2.03074 A18 2.12073 0.00002 -0.00017 0.00010 -0.00003 2.12070 A19 2.10611 0.00001 0.00004 0.00004 0.00005 2.10616 A20 2.12945 0.00000 0.00003 -0.00001 0.00004 2.12948 A21 2.04763 -0.00001 -0.00007 -0.00003 -0.00008 2.04754 A22 2.10611 0.00001 0.00004 0.00004 0.00005 2.10616 A23 2.12945 0.00000 0.00003 -0.00001 0.00004 2.12948 A24 2.04763 -0.00001 -0.00007 -0.00003 -0.00008 2.04754 D1 3.14117 -0.00001 -0.00013 0.00001 -0.00012 3.14104 D2 -0.00828 -0.00001 0.00137 -0.00016 0.00120 -0.00708 D3 -0.00332 0.00001 0.00031 0.00042 0.00073 -0.00259 D4 3.13041 0.00001 0.00180 0.00026 0.00205 3.13247 D5 -0.10458 0.00001 0.01653 0.00093 0.01746 -0.08712 D6 3.04462 0.00001 0.01513 0.00105 0.01618 3.06080 D7 3.04465 0.00000 0.01508 0.00110 0.01618 3.06082 D8 -0.08934 0.00000 0.01369 0.00121 0.01490 -0.07445 D9 0.06514 0.00000 -0.01033 -0.00043 -0.01076 0.05439 D10 -3.07092 0.00000 -0.01112 -0.00062 -0.01174 -3.08265 D11 -3.08387 0.00000 -0.00891 -0.00059 -0.00951 -3.09338 D12 0.06325 0.00000 -0.00971 -0.00078 -0.01049 0.05276 D13 -0.00329 0.00001 0.00026 0.00046 0.00073 -0.00256 D14 3.14111 -0.00001 -0.00005 -0.00007 -0.00012 3.14099 D15 3.13048 0.00001 0.00171 0.00034 0.00205 3.13252 D16 -0.00831 0.00000 0.00140 -0.00019 0.00120 -0.00711 D17 0.06326 0.00000 -0.00973 -0.00076 -0.01049 0.05278 D18 -3.08386 0.00000 -0.00893 -0.00058 -0.00951 -3.09337 D19 -3.07094 0.00000 -0.01109 -0.00064 -0.01173 -3.08267 D20 0.06512 0.00000 -0.01029 -0.00046 -0.01075 0.05437 D21 -0.00456 0.00000 0.00079 -0.00019 0.00060 -0.00396 D22 3.13636 0.00000 0.00060 0.00033 0.00093 3.13729 D23 -3.14034 0.00000 -0.00004 -0.00039 -0.00043 -3.14077 D24 0.00058 0.00000 -0.00024 0.00014 -0.00010 0.00048 D25 -0.00457 0.00000 0.00081 -0.00022 0.00060 -0.00397 D26 3.13636 0.00000 0.00060 0.00033 0.00093 3.13729 D27 -3.14034 0.00000 -0.00003 -0.00040 -0.00043 -3.14078 D28 0.00059 0.00000 -0.00024 0.00014 -0.00010 0.00049 D29 -0.02693 0.00000 0.00399 0.00072 0.00471 -0.02222 D30 3.11530 0.00000 0.00417 0.00022 0.00439 3.11969 D31 3.11529 0.00000 0.00419 0.00021 0.00439 3.11968 D32 -0.02566 0.00000 0.00437 -0.00030 0.00407 -0.02159 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.038252 0.001800 NO RMS Displacement 0.010928 0.001200 NO Predicted change in Energy=-5.201439D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.749610 1.470526 0.050113 2 6 0 0.620749 0.743691 0.000433 3 6 0 0.620732 -0.743704 -0.000587 4 6 0 1.749575 -1.470564 -0.050311 5 1 0 -0.673913 2.504415 -0.093641 6 6 0 -0.689767 1.415437 -0.047868 7 6 0 -0.689795 -1.415421 0.047802 8 6 0 -1.848058 -0.728427 0.031248 9 6 0 -1.848043 0.728468 -0.031249 10 1 0 -0.673962 -2.504399 0.093579 11 1 0 -2.815304 -1.227103 0.063120 12 1 0 -2.815281 1.227165 -0.063060 13 1 0 1.761462 2.549980 0.050874 14 1 0 2.738460 1.038785 0.095228 15 1 0 2.738433 -1.038844 -0.095442 16 1 0 1.761404 -2.550018 -0.051026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343534 0.000000 3 C 2.485910 1.487395 0.000000 4 C 2.942804 2.485910 1.343534 0.000000 5 H 2.638760 2.187498 3.497862 4.655709 0.000000 6 C 2.441965 1.473441 2.526169 3.778808 1.090055 7 C 3.778808 2.526170 1.473441 2.441965 3.922419 8 C 4.216511 2.874559 2.469042 3.674286 3.441726 9 C 3.674286 2.469043 2.874558 4.216511 2.129897 10 H 4.655708 3.497862 2.187498 2.638760 5.012311 11 H 5.302434 3.961618 3.470458 4.572774 4.305154 12 H 4.572774 3.470458 3.961618 5.302435 2.493544 13 H 1.079519 2.136925 3.486009 4.021834 2.440084 14 H 1.079935 2.140272 2.769696 2.701093 3.718606 15 H 2.701091 2.769694 2.140271 1.079935 4.919226 16 H 4.021833 3.486009 2.136924 1.079519 5.610693 6 7 8 9 10 6 C 0.000000 7 C 2.832474 0.000000 8 C 2.438042 1.346776 0.000000 9 C 1.346776 2.438042 1.458235 0.000000 10 H 3.922418 1.090055 2.129897 3.441726 0.000000 11 H 3.393117 2.133890 1.088696 2.183748 2.493543 12 H 2.133890 3.393116 2.183748 1.088696 4.305154 13 H 2.702861 4.661874 4.876163 4.043906 5.610691 14 H 3.451823 4.216433 4.915615 4.598728 4.919225 15 H 4.216433 3.451822 4.598729 4.915616 3.718605 16 H 4.661875 2.702860 4.043906 4.876164 2.440082 11 12 13 14 15 11 H 0.000000 12 H 2.457509 0.000000 13 H 5.934078 4.765437 0.000000 14 H 5.998297 5.559188 1.800056 0.000000 15 H 5.559188 5.998298 3.722302 2.086359 0.000000 16 H 4.765437 5.934079 5.101015 3.722302 1.800057 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 1.749390 -1.470340 -0.055879 2 6 0 0.620539 -0.743690 -0.003368 3 6 0 0.620538 0.743690 0.003386 4 6 0 1.749390 1.470340 0.055881 5 1 0 -0.674140 -2.504749 0.083952 6 6 0 -0.689983 -1.415603 0.042378 7 6 0 -0.689983 1.415602 -0.042378 8 6 0 -1.848252 0.728563 -0.028442 9 6 0 -1.848253 -0.728562 0.028438 10 1 0 -0.674139 2.504749 -0.083957 11 1 0 -2.815494 1.227368 -0.058366 12 1 0 -2.815495 -1.227368 0.058352 13 1 0 1.761230 -2.549783 -0.060802 14 1 0 2.738243 -1.038439 -0.099356 15 1 0 2.738245 1.038439 0.099322 16 1 0 1.761231 2.549783 0.060758 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2161179 2.3559853 1.3611958 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 186.6697675561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 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) = 0.872911510663E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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 0.000009352 -0.000020788 -0.000005524 2 6 0.000007158 0.000050360 0.000000108 3 6 0.000007550 -0.000050339 0.000000532 4 6 0.000009585 0.000020849 0.000010433 5 1 0.000008599 -0.000030756 0.000009818 6 6 -0.000040304 0.000020044 -0.000008751 7 6 -0.000040215 -0.000020227 0.000007012 8 6 0.000014352 -0.000035131 0.000023732 9 6 0.000014617 0.000035380 -0.000023325 10 1 0.000008654 0.000030725 -0.000009807 11 1 0.000009211 0.000003600 -0.000005981 12 1 0.000009274 -0.000003591 0.000005946 13 1 -0.000003750 -0.000006606 0.000002730 14 1 -0.000005127 -0.000004258 -0.000002950 15 1 -0.000005235 0.000004115 0.000000760 16 1 -0.000003722 0.000006621 -0.000004733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050360 RMS 0.000018983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037894 RMS 0.000012434 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 4 5 6 7 8 9 10 DE= -5.64D-07 DEPred=-5.20D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 4.53D-02 DXMaxT set to 4.85D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.01309 0.01497 0.01718 0.01775 Eigenvalues --- 0.01913 0.02043 0.02369 0.02416 0.02599 Eigenvalues --- 0.02602 0.02641 0.03817 0.14072 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16024 0.16230 Eigenvalues --- 0.16353 0.22000 0.22209 0.24423 0.24890 Eigenvalues --- 0.25000 0.32442 0.32777 0.33352 0.33429 Eigenvalues --- 0.34124 0.34222 0.34241 0.34258 0.35803 Eigenvalues --- 0.36011 0.38079 0.43594 0.52709 0.52902 Eigenvalues --- 0.56822 0.76999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.03653816D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.66435 -0.61348 -0.11196 0.16772 -0.10663 Iteration 1 RMS(Cart)= 0.01069149 RMS(Int)= 0.00003891 Iteration 2 RMS(Cart)= 0.00004508 RMS(Int)= 0.00002943 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53891 -0.00002 0.00004 0.00000 0.00005 2.53896 R2 2.04000 -0.00001 -0.00013 0.00003 -0.00010 2.03989 R3 2.04078 0.00000 0.00015 -0.00004 0.00012 2.04090 R4 2.81077 0.00001 0.00006 0.00003 0.00006 2.81083 R5 2.78440 0.00000 0.00001 -0.00003 -0.00003 2.78437 R6 2.53891 -0.00002 0.00004 0.00001 0.00005 2.53896 R7 2.78440 0.00000 0.00001 -0.00003 -0.00003 2.78437 R8 2.04078 0.00000 0.00016 -0.00004 0.00012 2.04090 R9 2.04000 -0.00001 -0.00013 0.00003 -0.00011 2.03989 R10 2.05991 -0.00003 0.00005 -0.00006 0.00000 2.05990 R11 2.54504 -0.00002 -0.00004 0.00000 -0.00003 2.54501 R12 2.54504 -0.00002 -0.00004 0.00000 -0.00003 2.54501 R13 2.05990 -0.00003 0.00005 -0.00005 0.00000 2.05990 R14 2.75567 0.00003 -0.00008 0.00001 -0.00004 2.75563 R15 2.05734 -0.00001 0.00003 -0.00002 0.00000 2.05734 R16 2.05734 -0.00001 0.00003 -0.00002 0.00000 2.05734 A1 2.15341 0.00000 0.00020 -0.00008 0.00012 2.15353 A2 2.15870 -0.00001 -0.00021 0.00006 -0.00015 2.15855 A3 1.97108 0.00001 0.00001 0.00001 0.00002 1.97110 A4 2.14245 -0.00004 -0.00001 -0.00007 -0.00002 2.14243 A5 2.09657 0.00004 -0.00028 0.00003 -0.00019 2.09638 A6 2.04415 0.00000 0.00030 0.00004 0.00021 2.04436 A7 2.14245 -0.00004 -0.00001 -0.00007 -0.00002 2.14243 A8 2.04415 0.00000 0.00030 0.00003 0.00021 2.04436 A9 2.09657 0.00004 -0.00028 0.00004 -0.00019 2.09638 A10 2.15870 -0.00001 -0.00021 0.00006 -0.00015 2.15855 A11 2.15341 0.00000 0.00021 -0.00008 0.00013 2.15353 A12 1.97108 0.00001 0.00000 0.00001 0.00002 1.97110 A13 2.03073 -0.00001 -0.00012 -0.00004 -0.00013 2.03061 A14 2.13174 -0.00001 0.00023 0.00001 0.00016 2.13190 A15 2.12070 0.00001 -0.00010 0.00003 -0.00003 2.12067 A16 2.13174 -0.00001 0.00023 0.00001 0.00016 2.13190 A17 2.03074 -0.00001 -0.00012 -0.00004 -0.00013 2.03061 A18 2.12070 0.00001 -0.00010 0.00003 -0.00003 2.12067 A19 2.10616 0.00000 0.00005 0.00001 0.00003 2.10618 A20 2.12948 0.00000 0.00002 -0.00001 0.00002 2.12950 A21 2.04754 0.00000 -0.00006 0.00001 -0.00004 2.04750 A22 2.10616 0.00000 0.00005 0.00001 0.00003 2.10618 A23 2.12948 0.00000 0.00002 -0.00002 0.00002 2.12950 A24 2.04754 0.00000 -0.00006 0.00001 -0.00004 2.04750 D1 3.14104 0.00000 0.00020 -0.00012 0.00008 3.14112 D2 -0.00708 0.00000 0.00114 0.00034 0.00148 -0.00560 D3 -0.00259 0.00000 0.00045 0.00002 0.00046 -0.00212 D4 3.13247 0.00000 0.00139 0.00048 0.00187 3.13433 D5 -0.08712 0.00000 0.01483 0.00238 0.01721 -0.06991 D6 3.06080 0.00000 0.01386 0.00206 0.01591 3.07671 D7 3.06082 0.00000 0.01392 0.00193 0.01585 3.07667 D8 -0.07445 0.00000 0.01295 0.00161 0.01455 -0.05989 D9 0.05439 -0.00001 -0.00907 -0.00180 -0.01087 0.04352 D10 -3.08265 0.00000 -0.01001 -0.00164 -0.01165 -3.09431 D11 -3.09338 0.00000 -0.00818 -0.00136 -0.00955 -3.10292 D12 0.05276 0.00000 -0.00912 -0.00120 -0.01033 0.04243 D13 -0.00256 0.00000 0.00050 -0.00010 0.00041 -0.00216 D14 3.14099 0.00000 0.00009 0.00011 0.00020 3.14119 D15 3.13252 0.00000 0.00151 0.00023 0.00174 3.13426 D16 -0.00711 0.00000 0.00109 0.00044 0.00153 -0.00558 D17 0.05278 0.00000 -0.00910 -0.00126 -0.01036 0.04242 D18 -3.09337 0.00000 -0.00817 -0.00139 -0.00956 -3.10293 D19 -3.08267 0.00000 -0.01004 -0.00157 -0.01162 -3.09429 D20 0.05437 0.00000 -0.00911 -0.00170 -0.01082 0.04355 D21 -0.00396 0.00000 0.00053 0.00032 0.00085 -0.00311 D22 3.13729 0.00000 0.00090 -0.00021 0.00069 3.13798 D23 -3.14077 0.00001 -0.00046 0.00048 0.00002 -3.14075 D24 0.00048 0.00000 -0.00009 -0.00005 -0.00014 0.00034 D25 -0.00397 0.00000 0.00050 0.00038 0.00088 -0.00309 D26 3.13729 0.00000 0.00089 -0.00020 0.00069 3.13798 D27 -3.14078 0.00001 -0.00047 0.00051 0.00004 -3.14074 D28 0.00049 0.00000 -0.00008 -0.00006 -0.00015 0.00034 D29 -0.02222 0.00000 0.00409 0.00013 0.00422 -0.01800 D30 3.11969 0.00000 0.00374 0.00064 0.00438 3.12407 D31 3.11968 0.00000 0.00372 0.00068 0.00440 3.12408 D32 -0.02159 0.00001 0.00337 0.00119 0.00456 -0.01703 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.037324 0.001800 NO RMS Displacement 0.010691 0.001200 NO Predicted change in Energy=-2.706679D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.749900 1.470587 0.038835 2 6 0 0.620624 0.743708 -0.000334 3 6 0 0.620607 -0.743721 0.000251 4 6 0 1.749866 -1.470624 -0.038990 5 1 0 -0.674262 2.504962 -0.077581 6 6 0 -0.690056 1.415678 -0.039845 7 6 0 -0.690086 -1.415663 0.039795 8 6 0 -1.848341 -0.728629 0.025863 9 6 0 -1.848326 0.728669 -0.025865 10 1 0 -0.674314 -2.504948 0.077521 11 1 0 -2.815633 -1.227562 0.051829 12 1 0 -2.815607 1.227625 -0.051803 13 1 0 1.761900 2.549984 0.038407 14 1 0 2.739106 1.038703 0.075477 15 1 0 2.739078 -1.038762 -0.075725 16 1 0 1.761844 -2.550021 -0.038622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343560 0.000000 3 C 2.485951 1.487429 0.000000 4 C 2.942241 2.485950 1.343560 0.000000 5 H 2.638190 2.187399 3.498097 4.656520 0.000000 6 C 2.441842 1.473427 2.526351 3.779413 1.090052 7 C 3.779414 2.526352 1.473427 2.441842 3.922414 8 C 4.217115 2.874761 2.469128 3.674487 3.441696 9 C 3.674488 2.469127 2.874760 4.217114 2.129863 10 H 4.656522 3.498098 2.187399 2.638191 5.012311 11 H 5.303232 3.961879 3.470520 4.572866 4.305108 12 H 4.572866 3.470520 3.961878 5.303231 2.493515 13 H 1.079464 2.136971 3.486043 4.021372 2.439337 14 H 1.079997 2.140265 2.769608 2.699708 3.718121 15 H 2.699709 2.769608 2.140266 1.079998 4.920251 16 H 4.021372 3.486044 2.136973 1.079463 5.611505 6 7 8 9 10 6 C 0.000000 7 C 2.832461 0.000000 8 C 2.438031 1.346761 0.000000 9 C 1.346761 2.438031 1.458216 0.000000 10 H 3.922414 1.090052 2.129864 3.441696 0.000000 11 H 3.393111 2.133888 1.088697 2.183704 2.493515 12 H 2.133887 3.393111 2.183704 1.088697 4.305108 13 H 2.702751 4.662466 4.876812 4.044137 5.611507 14 H 3.451747 4.217172 4.916360 4.599013 4.920255 15 H 4.217170 3.451748 4.599013 4.916358 3.718122 16 H 4.662465 2.702753 4.044139 4.876812 2.439341 11 12 13 14 15 11 H 0.000000 12 H 2.457373 0.000000 13 H 5.934968 4.765537 0.000000 14 H 5.999303 5.559382 1.800077 0.000000 15 H 5.559382 5.999300 3.721156 2.082960 0.000000 16 H 4.765540 5.934967 5.100587 3.721156 1.800075 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 1.749755 -1.470434 -0.044892 2 6 0 0.620487 -0.743709 -0.002743 3 6 0 0.620485 0.743710 0.002719 4 6 0 1.749752 1.470437 0.044890 5 1 0 -0.674415 -2.505250 0.067372 6 6 0 -0.690199 -1.415821 0.034064 7 6 0 -0.690202 1.415821 -0.034063 8 6 0 -1.848464 0.728747 -0.022900 9 6 0 -1.848462 -0.728750 0.022904 10 1 0 -0.674420 2.505250 -0.067362 11 1 0 -2.815751 1.227791 -0.046815 12 1 0 -2.815747 -1.227797 0.046834 13 1 0 1.761744 -2.549824 -0.048852 14 1 0 2.738964 -1.038415 -0.079800 15 1 0 2.738961 1.038418 0.079846 16 1 0 1.761741 2.549826 0.048909 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2167260 2.3559411 1.3608067 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 186.6687562823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 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) = 0.872908446642E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 0.000029002 -0.000062683 0.000000305 2 6 0.000011011 0.000032733 -0.000012164 3 6 0.000010983 -0.000032993 0.000011021 4 6 0.000029243 0.000062884 -0.000006413 5 1 0.000000587 -0.000022240 0.000002267 6 6 -0.000024396 0.000020382 0.000001294 7 6 -0.000024636 -0.000020029 0.000001125 8 6 0.000002343 -0.000024831 -0.000005232 9 6 0.000001951 0.000024586 0.000004582 10 1 0.000000575 0.000022272 -0.000002232 11 1 0.000009716 -0.000000578 0.000002774 12 1 0.000009690 0.000000542 -0.000002671 13 1 -0.000006669 0.000013871 0.000001457 14 1 -0.000021164 0.000011503 -0.000002065 15 1 -0.000021366 -0.000011464 0.000004910 16 1 -0.000006869 -0.000013955 0.000001041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062884 RMS 0.000019620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033419 RMS 0.000011293 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 5 6 7 8 9 10 11 DE= -3.06D-07 DEPred=-2.71D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 4.48D-02 DXMaxT set to 4.85D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.01309 0.01493 0.01718 0.01783 Eigenvalues --- 0.01913 0.02052 0.02369 0.02443 0.02585 Eigenvalues --- 0.02602 0.02675 0.03926 0.14922 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16255 Eigenvalues --- 0.16640 0.21737 0.22000 0.23276 0.24430 Eigenvalues --- 0.25000 0.32012 0.32778 0.33352 0.34076 Eigenvalues --- 0.34191 0.34222 0.34241 0.34402 0.36011 Eigenvalues --- 0.36734 0.38259 0.42263 0.52709 0.52904 Eigenvalues --- 0.55819 0.76780 Eigenvalue 1 is 7.78D-05 Eigenvector: D5 D7 D6 D8 D19 1 0.38355 0.35667 0.35582 0.32894 -0.25956 D10 D20 D9 D12 D17 1 -0.25909 -0.23894 -0.23834 -0.23294 -0.23258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.57458021D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39662 0.04719 -0.37585 -0.06527 -0.00269 Iteration 1 RMS(Cart)= 0.01159412 RMS(Int)= 0.00003614 Iteration 2 RMS(Cart)= 0.00005308 RMS(Int)= 0.00002033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53896 -0.00002 0.00004 -0.00001 0.00004 2.53900 R2 2.03989 0.00001 -0.00016 0.00009 -0.00007 2.03982 R3 2.04090 -0.00002 0.00018 -0.00012 0.00006 2.04096 R4 2.81083 -0.00001 0.00007 -0.00003 0.00002 2.81085 R5 2.78437 0.00001 0.00001 0.00002 0.00002 2.78439 R6 2.53896 -0.00002 0.00004 -0.00001 0.00004 2.53900 R7 2.78437 0.00001 0.00001 0.00002 0.00002 2.78439 R8 2.04090 -0.00002 0.00018 -0.00012 0.00006 2.04096 R9 2.03989 0.00001 -0.00016 0.00009 -0.00007 2.03982 R10 2.05990 -0.00002 0.00002 -0.00003 -0.00002 2.05988 R11 2.54501 -0.00001 -0.00004 0.00002 -0.00002 2.54499 R12 2.54501 -0.00001 -0.00004 0.00001 -0.00002 2.54499 R13 2.05990 -0.00002 0.00002 -0.00003 -0.00002 2.05988 R14 2.75563 0.00003 -0.00002 0.00002 0.00002 2.75564 R15 2.05734 -0.00001 0.00002 -0.00002 0.00000 2.05734 R16 2.05734 -0.00001 0.00002 -0.00002 0.00000 2.05734 A1 2.15353 -0.00001 0.00023 -0.00014 0.00009 2.15362 A2 2.15855 0.00001 -0.00026 0.00015 -0.00011 2.15844 A3 1.97110 0.00000 0.00003 -0.00001 0.00002 1.97113 A4 2.14243 -0.00003 -0.00003 -0.00006 -0.00005 2.14238 A5 2.09638 0.00003 -0.00019 0.00002 -0.00013 2.09626 A6 2.04436 0.00000 0.00023 0.00004 0.00019 2.04455 A7 2.14243 -0.00003 -0.00003 -0.00006 -0.00005 2.14238 A8 2.04436 0.00000 0.00023 0.00004 0.00019 2.04455 A9 2.09638 0.00003 -0.00019 0.00002 -0.00013 2.09626 A10 2.15855 0.00001 -0.00026 0.00015 -0.00011 2.15844 A11 2.15353 -0.00001 0.00024 -0.00015 0.00009 2.15362 A12 1.97110 0.00000 0.00002 0.00000 0.00002 1.97112 A13 2.03061 0.00000 -0.00013 0.00002 -0.00009 2.03052 A14 2.13190 0.00000 0.00017 0.00002 0.00014 2.13204 A15 2.12067 0.00000 -0.00003 -0.00004 -0.00005 2.12062 A16 2.13190 0.00000 0.00017 0.00002 0.00014 2.13204 A17 2.03061 0.00000 -0.00013 0.00002 -0.00009 2.03052 A18 2.12067 0.00000 -0.00003 -0.00004 -0.00005 2.12062 A19 2.10618 0.00000 0.00004 0.00000 0.00002 2.10620 A20 2.12950 -0.00001 0.00003 -0.00005 -0.00001 2.12949 A21 2.04750 0.00000 -0.00007 0.00005 -0.00001 2.04749 A22 2.10618 0.00000 0.00004 0.00000 0.00002 2.10620 A23 2.12950 -0.00001 0.00003 -0.00005 -0.00001 2.12949 A24 2.04750 0.00000 -0.00007 0.00005 -0.00001 2.04749 D1 3.14112 0.00000 0.00005 0.00019 0.00024 3.14136 D2 -0.00560 0.00000 0.00127 0.00022 0.00149 -0.00411 D3 -0.00212 0.00000 0.00051 0.00009 0.00059 -0.00153 D4 3.13433 0.00000 0.00173 0.00012 0.00185 3.13618 D5 -0.06991 0.00000 0.01598 0.00252 0.01850 -0.05141 D6 3.07671 0.00000 0.01481 0.00240 0.01721 3.09392 D7 3.07667 0.00000 0.01480 0.00249 0.01728 3.09395 D8 -0.05989 0.00000 0.01363 0.00236 0.01599 -0.04390 D9 0.04352 0.00000 -0.00995 -0.00153 -0.01148 0.03204 D10 -3.09431 0.00000 -0.01079 -0.00172 -0.01251 -3.10682 D11 -3.10292 0.00000 -0.00879 -0.00150 -0.01029 -3.11322 D12 0.04243 0.00000 -0.00964 -0.00169 -0.01133 0.03111 D13 -0.00216 0.00000 0.00049 0.00016 0.00065 -0.00150 D14 3.14119 0.00000 0.00008 0.00004 0.00011 3.14130 D15 3.13426 0.00000 0.00170 0.00028 0.00198 3.13624 D16 -0.00558 0.00000 0.00128 0.00016 0.00144 -0.00414 D17 0.04242 0.00000 -0.00964 -0.00165 -0.01130 0.03112 D18 -3.10293 0.00000 -0.00880 -0.00148 -0.01027 -3.11321 D19 -3.09429 0.00000 -0.01078 -0.00177 -0.01255 -3.10684 D20 0.04355 0.00000 -0.00994 -0.00159 -0.01153 0.03202 D21 -0.00311 0.00000 0.00068 0.00013 0.00080 -0.00231 D22 3.13798 0.00000 0.00076 0.00024 0.00100 3.13898 D23 -3.14075 0.00000 -0.00021 -0.00007 -0.00028 -3.14103 D24 0.00034 0.00000 -0.00013 0.00004 -0.00009 0.00025 D25 -0.00309 0.00000 0.00068 0.00009 0.00077 -0.00232 D26 3.13798 0.00000 0.00076 0.00023 0.00099 3.13897 D27 -3.14074 0.00000 -0.00020 -0.00010 -0.00030 -3.14104 D28 0.00034 0.00000 -0.00013 0.00005 -0.00008 0.00026 D29 -0.01800 0.00000 0.00413 0.00073 0.00486 -0.01314 D30 3.12407 0.00000 0.00405 0.00062 0.00468 3.12875 D31 3.12408 0.00000 0.00406 0.00060 0.00465 3.12874 D32 -0.01703 0.00000 0.00398 0.00049 0.00447 -0.01256 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.040508 0.001800 NO RMS Displacement 0.011594 0.001200 NO Predicted change in Energy=-1.619824D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750170 1.470570 0.026581 2 6 0 0.620521 0.743711 -0.001276 3 6 0 0.620504 -0.743724 0.001116 4 6 0 1.750135 -1.470608 -0.026782 5 1 0 -0.674590 2.505440 -0.060219 6 6 0 -0.690314 1.415899 -0.031090 7 6 0 -0.690343 -1.415883 0.031023 8 6 0 -1.848601 -0.728820 0.019904 9 6 0 -1.848585 0.728861 -0.019907 10 1 0 -0.674641 -2.505424 0.060160 11 1 0 -2.815913 -1.227998 0.039647 12 1 0 -2.815888 1.228061 -0.039585 13 1 0 1.762316 2.549930 0.024950 14 1 0 2.739645 1.038539 0.054077 15 1 0 2.739620 -1.038600 -0.054289 16 1 0 1.762264 -2.549967 -0.025097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343580 0.000000 3 C 2.485939 1.487437 0.000000 4 C 2.941663 2.485938 1.343579 0.000000 5 H 2.637793 2.187344 3.498299 4.657185 0.000000 6 C 2.441777 1.473436 2.526510 3.779912 1.090044 7 C 3.779912 2.526511 1.473436 2.441776 3.922416 8 C 4.217643 2.874954 2.469221 3.674688 3.441679 9 C 3.674688 2.469222 2.874953 4.217642 2.129818 10 H 4.657185 3.498300 2.187344 2.637791 5.012310 11 H 5.303919 3.962120 3.470586 4.572971 4.305089 12 H 4.572972 3.470586 3.962118 5.303918 2.493447 13 H 1.079429 2.137009 3.486038 4.020889 2.438800 14 H 1.080031 2.140250 2.769480 2.698423 3.717776 15 H 2.698423 2.769481 2.140251 1.080032 4.921086 16 H 4.020888 3.486038 2.137011 1.079428 5.612186 6 7 8 9 10 6 C 0.000000 7 C 2.832463 0.000000 8 C 2.438041 1.346751 0.000000 9 C 1.346751 2.438041 1.458224 0.000000 10 H 3.922415 1.090044 2.129818 3.441679 0.000000 11 H 3.393135 2.133874 1.088697 2.183705 2.493448 12 H 2.133874 3.393135 2.183705 1.088697 4.305089 13 H 2.702695 4.662965 4.877391 4.044368 5.612183 14 H 3.451705 4.217764 4.916982 4.599264 4.921083 15 H 4.217766 3.451706 4.599265 4.916984 3.717775 16 H 4.662968 2.702699 4.044372 4.877394 2.438803 11 12 13 14 15 11 H 0.000000 12 H 2.457337 0.000000 13 H 5.935750 4.765653 0.000000 14 H 6.000134 5.559553 1.800090 0.000000 15 H 5.559554 6.000137 3.720074 2.079963 0.000000 16 H 4.765658 5.935754 5.100143 3.720069 1.800086 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 1.750086 -1.470462 -0.032962 2 6 0 0.620446 -0.743716 -0.001970 3 6 0 0.620446 0.743716 0.001992 4 6 0 1.750085 1.470462 0.032965 5 1 0 -0.674683 -2.505666 0.049481 6 6 0 -0.690396 -1.416010 0.025008 7 6 0 -0.690395 1.416011 -0.025008 8 6 0 -1.848660 0.728919 -0.016794 9 6 0 -1.848660 -0.728918 0.016790 10 1 0 -0.674682 2.505666 -0.049491 11 1 0 -2.815967 1.228188 -0.034378 12 1 0 -2.815967 -1.228187 0.034362 13 1 0 1.762220 -2.549819 -0.035942 14 1 0 2.739565 -1.038328 -0.058639 15 1 0 2.739567 1.038329 0.058599 16 1 0 1.762226 2.549818 0.035890 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2173142 2.3558483 1.3604750 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 186.6677185907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 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) = 0.872906557627E-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 0.000035087 -0.000079779 0.000005313 2 6 -0.000002520 0.000032509 0.000001667 3 6 -0.000002418 -0.000032596 -0.000000826 4 6 0.000036501 0.000079770 0.000000270 5 1 -0.000002430 -0.000012844 0.000002957 6 6 -0.000002821 0.000009408 -0.000003963 7 6 -0.000002887 -0.000009274 0.000001988 8 6 -0.000001740 0.000001644 0.000003371 9 6 -0.000001780 -0.000001568 -0.000002837 10 1 -0.000002445 0.000012787 -0.000003035 11 1 0.000009036 -0.000000881 -0.000000018 12 1 0.000009090 0.000000851 -0.000000067 13 1 -0.000008715 0.000026326 -0.000002191 14 1 -0.000026100 0.000021259 -0.000004004 15 1 -0.000026586 -0.000021089 0.000001482 16 1 -0.000009273 -0.000026524 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079779 RMS 0.000021451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032830 RMS 0.000010064 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 6 7 8 9 10 11 12 DE= -1.89D-07 DEPred=-1.62D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 4.84D-02 DXMaxT set to 4.85D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.01309 0.01492 0.01718 0.01790 Eigenvalues --- 0.01913 0.02049 0.02368 0.02419 0.02573 Eigenvalues --- 0.02602 0.02711 0.04007 0.15284 0.15951 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16119 Eigenvalues --- 0.16636 0.19957 0.22000 0.22556 0.24436 Eigenvalues --- 0.25000 0.30875 0.32779 0.33352 0.33943 Eigenvalues --- 0.34129 0.34222 0.34241 0.34617 0.35922 Eigenvalues --- 0.36011 0.37675 0.39658 0.52709 0.52905 Eigenvalues --- 0.56055 0.76621 Eigenvalue 1 is 5.14D-05 Eigenvector: D5 D6 D7 D8 D10 1 0.38400 0.35633 0.35559 0.32792 -0.25981 D19 D9 D20 D17 D12 1 -0.25938 -0.23969 -0.23916 -0.23247 -0.23217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.30441638D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.39181 -0.74701 -1.06681 0.24767 0.17434 Iteration 1 RMS(Cart)= 0.01741824 RMS(Int)= 0.00006937 Iteration 2 RMS(Cart)= 0.00011992 RMS(Int)= 0.00001589 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53900 -0.00002 0.00006 -0.00003 0.00004 2.53903 R2 2.03982 0.00003 -0.00002 0.00007 0.00005 2.03987 R3 2.04096 -0.00003 0.00000 -0.00006 -0.00006 2.04090 R4 2.81085 0.00000 0.00002 0.00001 0.00001 2.81086 R5 2.78439 0.00000 -0.00002 0.00000 -0.00002 2.78437 R6 2.53900 -0.00002 0.00006 -0.00003 0.00004 2.53903 R7 2.78439 0.00000 -0.00002 0.00000 -0.00002 2.78437 R8 2.04096 -0.00003 0.00000 -0.00006 -0.00006 2.04090 R9 2.03982 0.00003 -0.00002 0.00007 0.00005 2.03987 R10 2.05988 -0.00001 -0.00007 0.00004 -0.00003 2.05986 R11 2.54499 -0.00001 -0.00001 0.00000 -0.00001 2.54498 R12 2.54499 -0.00001 -0.00001 0.00000 -0.00001 2.54498 R13 2.05988 -0.00001 -0.00007 0.00004 -0.00003 2.05986 R14 2.75564 0.00000 0.00003 -0.00008 -0.00004 2.75561 R15 2.05734 -0.00001 -0.00003 0.00000 -0.00002 2.05732 R16 2.05734 -0.00001 -0.00003 0.00000 -0.00002 2.05732 A1 2.15362 -0.00002 -0.00002 -0.00007 -0.00009 2.15353 A2 2.15844 0.00002 0.00000 0.00009 0.00009 2.15853 A3 1.97113 0.00000 0.00002 -0.00002 0.00000 1.97113 A4 2.14238 -0.00002 -0.00007 0.00001 -0.00003 2.14235 A5 2.09626 0.00002 -0.00015 -0.00002 -0.00013 2.09612 A6 2.04455 0.00000 0.00022 0.00001 0.00017 2.04471 A7 2.14238 -0.00002 -0.00007 0.00001 -0.00003 2.14235 A8 2.04455 0.00000 0.00022 0.00001 0.00017 2.04471 A9 2.09626 0.00002 -0.00015 -0.00002 -0.00013 2.09612 A10 2.15844 0.00002 0.00000 0.00009 0.00009 2.15853 A11 2.15362 -0.00002 -0.00002 -0.00007 -0.00009 2.15353 A12 1.97112 0.00000 0.00002 -0.00002 0.00001 1.97113 A13 2.03052 0.00000 -0.00010 0.00005 -0.00004 2.03048 A14 2.13204 0.00000 0.00017 0.00000 0.00013 2.13217 A15 2.12062 0.00000 -0.00007 -0.00004 -0.00009 2.12053 A16 2.13204 0.00000 0.00017 0.00000 0.00013 2.13217 A17 2.03052 0.00000 -0.00010 0.00005 -0.00004 2.03048 A18 2.12062 0.00000 -0.00007 -0.00004 -0.00009 2.12053 A19 2.10620 0.00000 0.00001 0.00002 0.00001 2.10621 A20 2.12949 -0.00001 -0.00004 -0.00002 -0.00005 2.12945 A21 2.04749 0.00000 0.00003 0.00000 0.00004 2.04752 A22 2.10620 0.00000 0.00001 0.00002 0.00001 2.10621 A23 2.12949 -0.00001 -0.00004 -0.00002 -0.00005 2.12945 A24 2.04749 0.00000 0.00003 0.00000 0.00004 2.04752 D1 3.14136 0.00000 0.00024 -0.00015 0.00009 3.14145 D2 -0.00411 0.00000 0.00216 0.00008 0.00224 -0.00188 D3 -0.00153 0.00000 0.00083 0.00005 0.00088 -0.00066 D4 3.13618 0.00000 0.00275 0.00027 0.00302 3.13920 D5 -0.05141 0.00000 0.02622 0.00172 0.02794 -0.02347 D6 3.09392 0.00000 0.02433 0.00161 0.02594 3.11985 D7 3.09395 0.00000 0.02436 0.00151 0.02586 3.11981 D8 -0.04390 0.00000 0.02246 0.00139 0.02385 -0.02005 D9 0.03204 0.00000 -0.01644 -0.00102 -0.01747 0.01458 D10 -3.10682 0.00000 -0.01775 -0.00117 -0.01892 -3.12574 D11 -3.11322 0.00000 -0.01463 -0.00081 -0.01544 -3.12866 D12 0.03111 0.00000 -0.01594 -0.00096 -0.01689 0.01421 D13 -0.00150 0.00000 0.00085 -0.00004 0.00081 -0.00069 D14 3.14130 0.00000 0.00019 0.00003 0.00023 3.14153 D15 3.13624 0.00000 0.00280 0.00008 0.00288 3.13912 D16 -0.00414 0.00000 0.00214 0.00015 0.00229 -0.00185 D17 0.03112 0.00000 -0.01592 -0.00100 -0.01693 0.01419 D18 -3.11321 0.00000 -0.01462 -0.00084 -0.01546 -3.12867 D19 -3.10684 0.00000 -0.01777 -0.00111 -0.01888 -3.12571 D20 0.03202 0.00000 -0.01646 -0.00095 -0.01741 0.01461 D21 -0.00231 0.00000 0.00123 0.00003 0.00126 -0.00105 D22 3.13898 0.00000 0.00127 0.00013 0.00141 3.14038 D23 -3.14103 0.00000 -0.00014 -0.00013 -0.00027 -3.14130 D24 0.00025 0.00000 -0.00010 -0.00002 -0.00012 0.00013 D25 -0.00232 0.00000 0.00122 0.00008 0.00129 -0.00103 D26 3.13897 0.00000 0.00127 0.00014 0.00141 3.14039 D27 -3.14104 0.00000 -0.00015 -0.00010 -0.00025 -3.14129 D28 0.00026 0.00000 -0.00010 -0.00003 -0.00013 0.00013 D29 -0.01314 0.00000 0.00667 0.00044 0.00711 -0.00603 D30 3.12875 0.00000 0.00663 0.00035 0.00697 3.13572 D31 3.12874 0.00000 0.00662 0.00038 0.00700 3.13574 D32 -0.01256 0.00000 0.00658 0.00028 0.00686 -0.00570 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.060872 0.001800 NO RMS Displacement 0.017418 0.001200 NO Predicted change in Energy=-5.826189D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750428 1.470541 0.008240 2 6 0 0.620446 0.743711 -0.002540 3 6 0 0.620430 -0.743723 0.002461 4 6 0 1.750395 -1.470578 -0.008393 5 1 0 -0.674899 2.505909 -0.034072 6 6 0 -0.690513 1.416112 -0.017929 7 6 0 -0.690544 -1.416097 0.017881 8 6 0 -1.848810 -0.728999 0.011014 9 6 0 -1.848794 0.729040 -0.011016 10 1 0 -0.674953 -2.505894 0.034013 11 1 0 -2.816109 -1.228460 0.021330 12 1 0 -2.816083 1.228522 -0.021307 13 1 0 1.762508 2.549922 0.004628 14 1 0 2.740184 1.038578 0.021865 15 1 0 2.740160 -1.038638 -0.022115 16 1 0 1.762454 -2.549959 -0.004848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343598 0.000000 3 C 2.485939 1.487442 0.000000 4 C 2.941166 2.485939 1.343598 0.000000 5 H 2.637421 2.187295 3.498475 4.657807 0.000000 6 C 2.441688 1.473423 2.526634 3.780358 1.090029 7 C 3.780359 2.526634 1.473423 2.441688 3.922381 8 C 4.218115 2.875114 2.469299 3.674859 3.441617 9 C 3.674860 2.469299 2.875114 4.218114 2.129748 10 H 4.657807 3.498475 2.187295 2.637421 5.012266 11 H 5.304529 3.962315 3.470609 4.573014 4.305039 12 H 4.573015 3.470609 3.962315 5.304529 2.493300 13 H 1.079455 2.136996 3.486035 4.020539 2.438112 14 H 1.079998 2.140287 2.769536 2.697492 3.717390 15 H 2.697493 2.769538 2.140288 1.079998 4.922052 16 H 4.020539 3.486036 2.136998 1.079454 5.612785 6 7 8 9 10 6 C 0.000000 7 C 2.832435 0.000000 8 C 2.438030 1.346748 0.000000 9 C 1.346748 2.438030 1.458205 0.000000 10 H 3.922381 1.090028 2.129748 3.441617 0.000000 11 H 3.393149 2.133834 1.088685 2.183701 2.493301 12 H 2.133834 3.393149 2.183701 1.088685 4.305039 13 H 2.702470 4.663361 4.877804 4.044423 5.612785 14 H 3.451637 4.218452 4.917653 4.599523 4.922051 15 H 4.218452 3.451638 4.599524 4.917653 3.717390 16 H 4.663362 2.702473 4.044425 4.877805 2.438115 11 12 13 14 15 11 H 0.000000 12 H 2.457352 0.000000 13 H 5.936344 4.765528 0.000000 14 H 6.000987 5.559680 1.800086 0.000000 15 H 5.559680 6.000988 3.719447 2.077682 0.000000 16 H 4.765530 5.936345 5.099890 3.719445 1.800083 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 1.750385 -1.470506 -0.015051 2 6 0 0.620412 -0.743721 -0.000918 3 6 0 0.620411 0.743721 0.000891 4 6 0 1.750384 1.470506 0.015049 5 1 0 -0.674952 -2.506031 0.022573 6 6 0 -0.690555 -1.416172 0.011420 7 6 0 -0.690556 1.416171 -0.011420 8 6 0 -1.848829 0.729062 -0.007674 9 6 0 -1.848828 -0.729063 0.007679 10 1 0 -0.674953 2.506031 -0.022563 11 1 0 -2.816123 1.228575 -0.015682 12 1 0 -2.816122 -1.228576 0.015705 13 1 0 1.762454 -2.549892 -0.016382 14 1 0 2.740146 -1.038495 -0.026720 15 1 0 2.740145 1.038498 0.026771 16 1 0 1.762455 2.549892 0.016446 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178260 2.3558088 1.3601778 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 186.6671617010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 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) = 0.872905125466E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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 0.000012502 -0.000048969 -0.000002310 2 6 0.000003400 0.000020937 -0.000000080 3 6 0.000003238 -0.000021014 -0.000000963 4 6 0.000013057 0.000048892 -0.000004603 5 1 -0.000001887 0.000000764 -0.000000169 6 6 0.000001125 0.000001653 0.000001838 7 6 0.000001244 -0.000001583 0.000000599 8 6 0.000000707 0.000010311 -0.000002419 9 6 0.000000710 -0.000010287 0.000001739 10 1 -0.000001907 -0.000000800 0.000000255 11 1 0.000000510 -0.000001227 0.000000896 12 1 0.000000529 0.000001215 -0.000000761 13 1 -0.000003815 0.000016671 0.000000494 14 1 -0.000012558 0.000012354 0.000001021 15 1 -0.000012747 -0.000012167 0.000002126 16 1 -0.000004109 -0.000016750 0.000002337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048969 RMS 0.000012512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016711 RMS 0.000005705 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 6 7 8 9 10 11 12 13 DE= -1.43D-07 DEPred=-5.83D-08 R= 2.46D+00 Trust test= 2.46D+00 RLast= 7.28D-02 DXMaxT set to 4.85D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.01310 0.01491 0.01719 0.01791 Eigenvalues --- 0.01913 0.02047 0.02357 0.02377 0.02574 Eigenvalues --- 0.02602 0.02705 0.04063 0.13823 0.15892 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16060 Eigenvalues --- 0.16371 0.20047 0.22000 0.22510 0.24442 Eigenvalues --- 0.25000 0.30005 0.32780 0.33352 0.33691 Eigenvalues --- 0.34126 0.34222 0.34241 0.34642 0.35151 Eigenvalues --- 0.36011 0.37754 0.40437 0.52709 0.52906 Eigenvalues --- 0.56406 0.76261 Eigenvalue 1 is 2.85D-05 Eigenvector: D5 D7 D6 D8 D19 1 0.38426 0.35661 0.35596 0.32831 -0.25993 D10 D20 D9 D12 D17 1 -0.25957 -0.23916 -0.23871 -0.23268 -0.23242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.27995244D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.58916 -0.34253 -0.43300 0.11889 0.06748 Iteration 1 RMS(Cart)= 0.01054233 RMS(Int)= 0.00002729 Iteration 2 RMS(Cart)= 0.00004397 RMS(Int)= 0.00001151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53903 -0.00001 0.00002 -0.00002 0.00000 2.53903 R2 2.03987 0.00002 0.00005 0.00002 0.00006 2.03994 R3 2.04090 -0.00002 -0.00006 0.00000 -0.00006 2.04084 R4 2.81086 0.00000 -0.00001 0.00002 0.00000 2.81086 R5 2.78437 0.00000 -0.00001 0.00000 -0.00001 2.78435 R6 2.53903 -0.00001 0.00002 -0.00002 0.00000 2.53903 R7 2.78437 0.00000 -0.00001 0.00000 -0.00001 2.78435 R8 2.04090 -0.00002 -0.00006 0.00000 -0.00006 2.04084 R9 2.03987 0.00002 0.00005 0.00002 0.00007 2.03994 R10 2.05986 0.00000 -0.00002 0.00002 0.00000 2.05986 R11 2.54498 0.00000 0.00000 0.00000 0.00001 2.54499 R12 2.54498 0.00000 0.00000 0.00000 0.00001 2.54499 R13 2.05986 0.00000 -0.00002 0.00003 0.00000 2.05986 R14 2.75561 -0.00001 -0.00001 -0.00003 -0.00003 2.75558 R15 2.05732 0.00000 -0.00002 0.00001 0.00000 2.05732 R16 2.05732 0.00000 -0.00002 0.00001 0.00000 2.05732 A1 2.15353 -0.00001 -0.00008 -0.00001 -0.00009 2.15344 A2 2.15853 0.00001 0.00008 0.00003 0.00010 2.15863 A3 1.97113 0.00000 0.00000 -0.00001 -0.00001 1.97112 A4 2.14235 -0.00001 -0.00002 -0.00001 -0.00001 2.14233 A5 2.09612 0.00001 -0.00006 0.00001 -0.00003 2.09609 A6 2.04471 0.00000 0.00009 0.00000 0.00004 2.04476 A7 2.14235 -0.00001 -0.00002 -0.00001 -0.00001 2.14233 A8 2.04471 0.00000 0.00009 0.00000 0.00004 2.04476 A9 2.09612 0.00001 -0.00006 0.00001 -0.00003 2.09609 A10 2.15853 0.00001 0.00008 0.00003 0.00010 2.15863 A11 2.15353 -0.00001 -0.00008 -0.00001 -0.00009 2.15344 A12 1.97113 0.00000 0.00000 -0.00001 -0.00001 1.97112 A13 2.03048 0.00000 -0.00001 0.00001 0.00001 2.03050 A14 2.13217 0.00000 0.00007 -0.00002 0.00003 2.13220 A15 2.12053 0.00000 -0.00006 0.00001 -0.00004 2.12049 A16 2.13217 0.00000 0.00007 -0.00002 0.00003 2.13220 A17 2.03048 0.00000 -0.00001 0.00001 0.00001 2.03050 A18 2.12053 0.00000 -0.00006 0.00001 -0.00004 2.12049 A19 2.10621 0.00000 0.00000 0.00001 0.00001 2.10622 A20 2.12945 0.00000 -0.00004 0.00000 -0.00003 2.12942 A21 2.04752 0.00000 0.00003 -0.00002 0.00002 2.04754 A22 2.10621 0.00000 0.00000 0.00001 0.00001 2.10622 A23 2.12945 0.00000 -0.00004 0.00000 -0.00003 2.12942 A24 2.04752 0.00000 0.00003 -0.00002 0.00002 2.04754 D1 3.14145 0.00000 0.00011 0.00003 0.00014 -3.14159 D2 -0.00188 0.00000 0.00133 0.00005 0.00138 -0.00050 D3 -0.00066 0.00000 0.00053 -0.00007 0.00046 -0.00020 D4 3.13920 0.00000 0.00175 -0.00005 0.00170 3.14090 D5 -0.02347 0.00000 0.01664 0.00029 0.01693 -0.00654 D6 3.11985 0.00000 0.01547 0.00017 0.01564 3.13549 D7 3.11981 0.00000 0.01545 0.00027 0.01573 3.13554 D8 -0.02005 0.00000 0.01428 0.00015 0.01443 -0.00562 D9 0.01458 0.00000 -0.01037 -0.00013 -0.01050 0.00407 D10 -3.12574 0.00000 -0.01127 -0.00015 -0.01142 -3.13716 D11 -3.12866 0.00000 -0.00922 -0.00012 -0.00933 -3.13799 D12 0.01421 0.00000 -0.01011 -0.00013 -0.01025 0.00397 D13 -0.00069 0.00000 0.00051 0.00001 0.00053 -0.00016 D14 3.14153 0.00000 0.00013 -0.00015 -0.00001 3.14152 D15 3.13912 0.00000 0.00172 0.00014 0.00186 3.14098 D16 -0.00185 0.00000 0.00134 -0.00002 0.00132 -0.00053 D17 0.01419 0.00000 -0.01012 -0.00009 -0.01021 0.00398 D18 -3.12867 0.00000 -0.00922 -0.00009 -0.00931 -3.13798 D19 -3.12571 0.00000 -0.01126 -0.00021 -0.01147 -3.13718 D20 0.01461 0.00000 -0.01036 -0.00020 -0.01056 0.00404 D21 -0.00105 0.00000 0.00074 0.00003 0.00078 -0.00027 D22 3.14038 0.00000 0.00088 -0.00001 0.00087 3.14126 D23 -3.14130 0.00000 -0.00020 0.00002 -0.00019 -3.14148 D24 0.00013 0.00000 -0.00006 -0.00003 -0.00009 0.00005 D25 -0.00103 0.00000 0.00075 -0.00001 0.00074 -0.00029 D26 3.14039 0.00000 0.00088 -0.00002 0.00087 3.14125 D27 -3.14129 0.00000 -0.00020 -0.00001 -0.00021 -3.14150 D28 0.00013 0.00000 -0.00006 -0.00002 -0.00008 0.00005 D29 -0.00603 0.00000 0.00428 0.00004 0.00432 -0.00170 D30 3.13572 0.00000 0.00415 0.00008 0.00423 3.13995 D31 3.13574 0.00000 0.00415 0.00005 0.00420 3.13994 D32 -0.00570 0.00000 0.00402 0.00009 0.00411 -0.00159 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.036854 0.001800 NO RMS Displacement 0.010542 0.001200 NO Predicted change in Energy=-1.642723D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750498 1.470493 -0.002898 2 6 0 0.620436 0.743709 -0.003367 3 6 0 0.620420 -0.743722 0.003196 4 6 0 1.750466 -1.470531 0.002690 5 1 0 -0.674985 2.506077 -0.018252 6 6 0 -0.690549 1.416188 -0.009966 7 6 0 -0.690579 -1.416173 0.009895 8 6 0 -1.848850 -0.729053 0.005619 9 6 0 -1.848834 0.729094 -0.005622 10 1 0 -0.675038 -2.506061 0.018192 11 1 0 -2.816142 -1.228610 0.010276 12 1 0 -2.816115 1.228673 -0.010207 13 1 0 1.762495 2.549905 -0.007622 14 1 0 2.740331 1.038609 0.002407 15 1 0 2.740308 -1.038669 -0.002612 16 1 0 1.762440 -2.549943 0.007483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343598 0.000000 3 C 2.485932 1.487445 0.000000 4 C 2.941029 2.485933 1.343598 0.000000 5 H 2.637354 2.187299 3.498532 4.657967 0.000000 6 C 2.441661 1.473416 2.526663 3.780458 1.090031 7 C 3.780458 2.526663 1.473416 2.441661 3.922381 8 C 4.218219 2.875148 2.469314 3.674897 3.441597 9 C 3.674897 2.469314 2.875148 4.218219 2.129730 10 H 4.657967 3.498531 2.187299 2.637353 5.012270 11 H 5.304670 3.962360 3.470608 4.573017 4.305027 12 H 4.573017 3.470608 3.962360 5.304670 2.493244 13 H 1.079489 2.136975 3.486033 4.020467 2.437897 14 H 1.079964 2.140316 2.769607 2.697335 3.717293 15 H 2.697336 2.769608 2.140316 1.079964 4.922367 16 H 4.020467 3.486034 2.136975 1.079489 5.612935 6 7 8 9 10 6 C 0.000000 7 C 2.832431 0.000000 8 C 2.438024 1.346752 0.000000 9 C 1.346752 2.438024 1.458190 0.000000 10 H 3.922381 1.090031 2.129730 3.441597 0.000000 11 H 3.393157 2.133822 1.088684 2.183699 2.493244 12 H 2.133822 3.393157 2.183699 1.088684 4.305027 13 H 2.702359 4.663438 4.877863 4.044385 5.612934 14 H 3.451616 4.218667 4.917847 4.599598 4.922365 15 H 4.218668 3.451617 4.599598 4.917847 3.717293 16 H 4.663438 2.702359 4.044386 4.877864 2.437897 11 12 13 14 15 11 H 0.000000 12 H 2.457369 0.000000 13 H 5.936448 4.765431 0.000000 14 H 6.001227 5.559710 1.800078 0.000000 15 H 5.559711 6.001228 3.719409 2.077283 0.000000 16 H 4.765431 5.936448 5.099870 3.719408 1.800077 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 1.750457 -1.470509 -0.004203 2 6 0 0.620404 -0.743723 -0.000244 3 6 0 0.620404 0.743722 0.000273 4 6 0 1.750458 1.470508 0.004206 5 1 0 -0.675036 -2.506127 0.006287 6 6 0 -0.690588 -1.416212 0.003190 7 6 0 -0.690588 1.416212 -0.003190 8 6 0 -1.848865 0.729092 -0.002152 9 6 0 -1.848866 -0.729091 0.002148 10 1 0 -0.675035 2.506127 -0.006300 11 1 0 -2.816152 1.228677 -0.004406 12 1 0 -2.816153 -1.228676 0.004382 13 1 0 1.762443 -2.549931 -0.004618 14 1 0 2.740295 -1.038615 -0.007480 15 1 0 2.740296 1.038615 0.007426 16 1 0 1.762444 2.549931 0.004551 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179502 2.3558090 1.3601088 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 186.6670697784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_2.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) = 0.872904824527E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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 -0.000000198 -0.000015647 0.000003018 2 6 0.000004583 0.000011227 -0.000000991 3 6 0.000004483 -0.000011206 0.000002092 4 6 0.000000005 0.000015579 0.000004315 5 1 0.000000031 0.000000707 -0.000000680 6 6 -0.000005431 0.000000330 0.000000088 7 6 -0.000005447 -0.000000306 -0.000002629 8 6 0.000004495 0.000002908 -0.000001428 9 6 0.000004463 -0.000002945 0.000002152 10 1 0.000000014 -0.000000695 0.000000546 11 1 -0.000001263 -0.000000262 0.000000339 12 1 -0.000001277 0.000000262 -0.000000486 13 1 -0.000000102 0.000003828 -0.000001363 14 1 -0.000002059 0.000002856 -0.000001132 15 1 -0.000002107 -0.000002797 -0.000002207 16 1 -0.000000192 -0.000003839 -0.000001635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015647 RMS 0.000004596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006832 RMS 0.000002309 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 6 7 8 9 10 11 12 13 14 DE= -3.01D-08 DEPred=-1.64D-08 R= 1.83D+00 Trust test= 1.83D+00 RLast= 4.40D-02 DXMaxT set to 4.85D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.01314 0.01493 0.01732 0.01793 Eigenvalues --- 0.01913 0.02043 0.02370 0.02412 0.02583 Eigenvalues --- 0.02602 0.02791 0.04111 0.11708 0.15856 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16050 Eigenvalues --- 0.16268 0.20619 0.22000 0.22512 0.24443 Eigenvalues --- 0.25000 0.29565 0.32780 0.33352 0.33365 Eigenvalues --- 0.34123 0.34222 0.34241 0.34402 0.34915 Eigenvalues --- 0.36011 0.37614 0.40618 0.52709 0.52907 Eigenvalues --- 0.56510 0.75868 Eigenvalue 1 is 1.69D-05 Eigenvector: D5 D6 D7 D8 D10 1 0.38421 0.35702 0.35584 0.32865 -0.26010 D19 D9 D20 D17 D12 1 -0.25943 -0.23899 -0.23819 -0.23300 -0.23252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.04371146D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.77638 0.53977 -0.27722 -0.14368 0.10475 Iteration 1 RMS(Cart)= 0.00245197 RMS(Int)= 0.00000658 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53903 -0.00001 0.00001 -0.00001 -0.00001 2.53903 R2 2.03994 0.00000 0.00001 0.00001 0.00002 2.03995 R3 2.04084 0.00000 -0.00002 0.00000 -0.00001 2.04082 R4 2.81086 0.00000 0.00000 0.00002 0.00001 2.81087 R5 2.78435 0.00000 0.00000 0.00001 0.00000 2.78435 R6 2.53903 -0.00001 0.00001 -0.00001 -0.00001 2.53903 R7 2.78435 0.00000 0.00000 0.00001 0.00000 2.78435 R8 2.04084 0.00000 -0.00002 0.00000 -0.00001 2.04082 R9 2.03994 0.00000 0.00001 0.00001 0.00002 2.03995 R10 2.05986 0.00000 -0.00001 0.00001 0.00000 2.05986 R11 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R12 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R13 2.05986 0.00000 -0.00001 0.00001 0.00000 2.05986 R14 2.75558 0.00000 0.00000 -0.00001 -0.00001 2.75557 R15 2.05732 0.00000 -0.00001 0.00001 0.00000 2.05732 R16 2.05732 0.00000 -0.00001 0.00001 0.00000 2.05732 A1 2.15344 0.00000 -0.00002 0.00000 -0.00002 2.15342 A2 2.15863 0.00000 0.00002 0.00001 0.00002 2.15866 A3 1.97112 0.00000 0.00000 -0.00001 -0.00001 1.97111 A4 2.14233 -0.00001 -0.00001 -0.00002 -0.00001 2.14232 A5 2.09609 0.00001 -0.00002 0.00002 0.00001 2.09610 A6 2.04476 0.00000 0.00003 0.00000 0.00000 2.04476 A7 2.14233 -0.00001 -0.00001 -0.00002 -0.00001 2.14232 A8 2.04476 0.00000 0.00003 0.00000 0.00000 2.04476 A9 2.09609 0.00001 -0.00002 0.00002 0.00001 2.09610 A10 2.15863 0.00000 0.00002 0.00001 0.00002 2.15866 A11 2.15344 0.00000 -0.00002 0.00000 -0.00002 2.15342 A12 1.97112 0.00000 0.00000 -0.00001 -0.00001 1.97111 A13 2.03050 0.00000 -0.00001 0.00000 0.00001 2.03050 A14 2.13220 0.00000 0.00002 -0.00001 0.00000 2.13220 A15 2.12049 0.00000 -0.00002 0.00001 0.00000 2.12049 A16 2.13220 0.00000 0.00002 -0.00001 0.00000 2.13220 A17 2.03050 0.00000 -0.00001 0.00000 0.00001 2.03050 A18 2.12049 0.00000 -0.00002 0.00001 0.00000 2.12049 A19 2.10622 0.00000 0.00000 0.00001 0.00000 2.10622 A20 2.12942 0.00000 -0.00001 0.00000 0.00000 2.12942 A21 2.04754 0.00000 0.00001 -0.00001 0.00000 2.04754 A22 2.10622 0.00000 0.00000 0.00001 0.00000 2.10622 A23 2.12942 0.00000 -0.00001 0.00000 0.00000 2.12942 A24 2.04754 0.00000 0.00001 -0.00001 0.00000 2.04754 D1 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D2 -0.00050 0.00000 0.00030 -0.00001 0.00029 -0.00021 D3 -0.00020 0.00000 0.00015 -0.00002 0.00013 -0.00007 D4 3.14090 0.00000 0.00045 -0.00001 0.00044 3.14134 D5 -0.00654 0.00000 0.00397 -0.00004 0.00393 -0.00261 D6 3.13549 0.00000 0.00371 -0.00002 0.00368 3.13917 D7 3.13554 0.00000 0.00367 -0.00005 0.00363 3.13916 D8 -0.00562 0.00000 0.00341 -0.00003 0.00338 -0.00224 D9 0.00407 0.00000 -0.00248 0.00003 -0.00245 0.00162 D10 -3.13716 0.00000 -0.00269 0.00002 -0.00267 -3.13983 D11 -3.13799 0.00000 -0.00220 0.00003 -0.00216 -3.14015 D12 0.00397 0.00000 -0.00241 0.00003 -0.00238 0.00158 D13 -0.00016 0.00000 0.00012 -0.00003 0.00009 -0.00007 D14 3.14152 0.00000 0.00006 0.00002 0.00008 -3.14159 D15 3.14098 0.00000 0.00039 -0.00005 0.00034 3.14132 D16 -0.00053 0.00000 0.00033 0.00000 0.00033 -0.00020 D17 0.00398 0.00000 -0.00242 0.00002 -0.00240 0.00158 D18 -3.13798 0.00000 -0.00221 0.00003 -0.00218 -3.14015 D19 -3.13718 0.00000 -0.00268 0.00003 -0.00264 -3.13983 D20 0.00404 0.00000 -0.00246 0.00004 -0.00242 0.00163 D21 -0.00027 0.00000 0.00017 -0.00001 0.00016 -0.00011 D22 3.14126 0.00000 0.00022 -0.00001 0.00021 3.14147 D23 -3.14148 0.00000 -0.00006 -0.00002 -0.00007 -3.14155 D24 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D25 -0.00029 0.00000 0.00018 0.00000 0.00018 -0.00011 D26 3.14125 0.00000 0.00022 0.00000 0.00021 3.14147 D27 -3.14150 0.00000 -0.00005 -0.00001 -0.00006 -3.14155 D28 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D29 -0.00170 0.00000 0.00103 -0.00001 0.00102 -0.00068 D30 3.13995 0.00000 0.00098 -0.00001 0.00097 3.14093 D31 3.13994 0.00000 0.00099 0.00000 0.00099 3.14093 D32 -0.00159 0.00000 0.00095 0.00000 0.00094 -0.00065 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.008575 0.001800 NO RMS Displacement 0.002452 0.001200 NO Predicted change in Energy=-2.583671D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750507 1.470466 -0.005470 2 6 0 0.620433 0.743710 -0.003526 3 6 0 0.620417 -0.743722 0.003413 4 6 0 1.750476 -1.470503 0.005297 5 1 0 -0.674997 2.506105 -0.014576 6 6 0 -0.690555 1.416204 -0.008100 7 6 0 -0.690585 -1.416188 0.008044 8 6 0 -1.848852 -0.729060 0.004358 9 6 0 -1.848837 0.729101 -0.004360 10 1 0 -0.675051 -2.506089 0.014516 11 1 0 -2.816146 -1.228628 0.007680 12 1 0 -2.816119 1.228690 -0.007640 13 1 0 1.762501 2.549885 -0.010507 14 1 0 2.740343 1.038586 -0.002131 15 1 0 2.740321 -1.038646 0.001897 16 1 0 1.762446 -2.549923 0.010317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343595 0.000000 3 C 2.485923 1.487448 0.000000 4 C 2.940989 2.485923 1.343595 0.000000 5 H 2.637367 2.187304 3.498542 4.657974 0.000000 6 C 2.441666 1.473417 2.526669 3.780461 1.090031 7 C 3.780461 2.526669 1.473417 2.441666 3.922389 8 C 4.218223 2.875149 2.469313 3.674902 3.441596 9 C 3.674902 2.469313 2.875149 4.218223 2.129729 10 H 4.657974 3.498542 2.187304 2.637367 5.012278 11 H 5.304677 3.962362 3.470607 4.573023 4.305025 12 H 4.573023 3.470607 3.962362 5.304677 2.493238 13 H 1.079497 2.136969 3.486029 4.020437 2.437895 14 H 1.079956 2.140321 2.769610 2.697299 3.717299 15 H 2.697300 2.769611 2.140321 1.079956 4.922390 16 H 4.020437 3.486029 2.136969 1.079497 5.612946 6 7 8 9 10 6 C 0.000000 7 C 2.832437 0.000000 8 C 2.438025 1.346752 0.000000 9 C 1.346752 2.438025 1.458187 0.000000 10 H 3.922389 1.090031 2.129729 3.441596 0.000000 11 H 3.393158 2.133820 1.088685 2.183698 2.493238 12 H 2.133820 3.393158 2.183698 1.088685 4.305025 13 H 2.702355 4.663444 4.877866 4.044385 5.612946 14 H 3.451621 4.218683 4.917858 4.599604 4.922389 15 H 4.218683 3.451621 4.599604 4.917858 3.717299 16 H 4.663444 2.702355 4.044385 4.877866 2.437895 11 12 13 14 15 11 H 0.000000 12 H 2.457367 0.000000 13 H 5.936455 4.765430 0.000000 14 H 6.001243 5.559716 1.800075 0.000000 15 H 5.559716 6.001244 3.719386 2.077236 0.000000 16 H 4.765430 5.936455 5.099850 3.719386 1.800074 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 1.750468 -1.470494 -0.001678 2 6 0 0.620401 -0.743724 -0.000105 3 6 0 0.620401 0.743724 0.000098 4 6 0 1.750468 1.470493 0.001677 5 1 0 -0.675048 -2.506138 0.002513 6 6 0 -0.690593 -1.416218 0.001272 7 6 0 -0.690593 1.416218 -0.001272 8 6 0 -1.848868 0.729093 -0.000857 9 6 0 -1.848868 -0.729093 0.000858 10 1 0 -0.675048 2.506138 -0.002510 11 1 0 -2.816156 1.228682 -0.001757 12 1 0 -2.816156 -1.228682 0.001763 13 1 0 1.762450 -2.549924 -0.001825 14 1 0 2.740308 -1.038614 -0.002967 15 1 0 2.740308 1.038613 0.002980 16 1 0 1.762450 2.549924 0.001841 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179781 2.3558030 1.3601053 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 186.6670974124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_2.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) = 0.872904799730E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-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 -0.000002047 -0.000005171 -0.000000899 2 6 0.000002098 0.000006851 -0.000000037 3 6 0.000002028 -0.000006839 -0.000000215 4 6 -0.000002017 0.000005101 -0.000000799 5 1 0.000000506 0.000000299 -0.000000155 6 6 -0.000003768 -0.000000164 0.000000526 7 6 -0.000003750 0.000000168 0.000000065 8 6 0.000003592 0.000001000 -0.000000179 9 6 0.000003596 -0.000001014 0.000000007 10 1 0.000000499 -0.000000293 0.000000181 11 1 -0.000001156 -0.000000038 -0.000000151 12 1 -0.000001164 0.000000041 0.000000189 13 1 0.000000492 0.000000755 0.000000227 14 1 0.000000309 0.000000645 0.000000520 15 1 0.000000311 -0.000000606 0.000000249 16 1 0.000000472 -0.000000734 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006851 RMS 0.000002179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003088 RMS 0.000001115 Search for a local minimum. Step number 15 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 6 7 8 9 10 11 12 13 14 15 DE= -2.48D-09 DEPred=-2.58D-09 R= 9.60D-01 Trust test= 9.60D-01 RLast= 1.02D-02 DXMaxT set to 4.85D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.01327 0.01495 0.01776 0.01797 Eigenvalues --- 0.01914 0.02051 0.02372 0.02480 0.02596 Eigenvalues --- 0.02602 0.03402 0.04154 0.12029 0.15875 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16045 Eigenvalues --- 0.16218 0.21164 0.22000 0.22604 0.24443 Eigenvalues --- 0.25000 0.29675 0.32781 0.33320 0.33352 Eigenvalues --- 0.34162 0.34222 0.34241 0.34538 0.34934 Eigenvalues --- 0.36011 0.37424 0.40998 0.52709 0.52907 Eigenvalues --- 0.56706 0.75735 Eigenvalue 1 is 1.29D-05 Eigenvector: D5 D7 D6 D8 D19 1 0.38452 0.35701 0.35576 0.32825 -0.26018 D10 D20 D9 D12 D17 1 -0.25947 -0.23926 -0.23840 -0.23272 -0.23223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.66446567D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.27685 -0.13229 -0.23080 0.13914 -0.05290 Iteration 1 RMS(Cart)= 0.00128781 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53903 0.00000 0.00000 0.00000 -0.00001 2.53902 R2 2.03995 0.00000 0.00001 0.00000 0.00001 2.03996 R3 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R4 2.81087 0.00000 0.00000 0.00001 0.00001 2.81088 R5 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R6 2.53903 0.00000 0.00000 0.00000 -0.00001 2.53902 R7 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R8 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R9 2.03995 0.00000 0.00001 0.00000 0.00001 2.03996 R10 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R11 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R12 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R13 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R14 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R15 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R16 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 A1 2.15342 0.00000 -0.00001 0.00000 0.00000 2.15342 A2 2.15866 0.00000 0.00001 0.00000 0.00001 2.15867 A3 1.97111 0.00000 0.00000 0.00000 -0.00001 1.97110 A4 2.14232 0.00000 -0.00001 -0.00001 -0.00001 2.14231 A5 2.09610 0.00000 0.00000 0.00001 0.00001 2.09612 A6 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A7 2.14232 0.00000 -0.00001 -0.00001 -0.00001 2.14231 A8 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A9 2.09610 0.00000 0.00000 0.00001 0.00001 2.09612 A10 2.15866 0.00000 0.00001 0.00000 0.00001 2.15867 A11 2.15342 0.00000 -0.00001 0.00000 0.00000 2.15342 A12 1.97111 0.00000 0.00000 0.00000 -0.00001 1.97110 A13 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A14 2.13220 0.00000 0.00000 0.00000 -0.00001 2.13219 A15 2.12049 0.00000 0.00000 0.00001 0.00001 2.12049 A16 2.13220 0.00000 0.00000 0.00000 -0.00001 2.13219 A17 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A18 2.12049 0.00000 0.00000 0.00001 0.00001 2.12049 A19 2.10622 0.00000 0.00000 0.00000 0.00001 2.10623 A20 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A21 2.04754 0.00000 0.00000 -0.00001 -0.00001 2.04754 A22 2.10622 0.00000 0.00000 0.00000 0.00001 2.10623 A23 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A24 2.04754 0.00000 0.00000 -0.00001 -0.00001 2.04754 D1 3.14157 0.00000 0.00002 0.00000 0.00002 3.14159 D2 -0.00021 0.00000 0.00017 0.00000 0.00017 -0.00004 D3 -0.00007 0.00000 0.00006 -0.00001 0.00005 -0.00002 D4 3.14134 0.00000 0.00021 -0.00001 0.00020 3.14154 D5 -0.00261 0.00000 0.00210 -0.00004 0.00207 -0.00054 D6 3.13917 0.00000 0.00195 -0.00004 0.00191 3.14108 D7 3.13916 0.00000 0.00196 -0.00004 0.00192 3.14109 D8 -0.00224 0.00000 0.00181 -0.00005 0.00176 -0.00047 D9 0.00162 0.00000 -0.00130 0.00002 -0.00128 0.00034 D10 -3.13983 0.00000 -0.00142 0.00003 -0.00139 -3.14122 D11 -3.14015 0.00000 -0.00116 0.00002 -0.00114 -3.14129 D12 0.00158 0.00000 -0.00128 0.00003 -0.00125 0.00033 D13 -0.00007 0.00000 0.00007 -0.00001 0.00006 -0.00001 D14 -3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D15 3.14132 0.00000 0.00022 0.00000 0.00022 3.14154 D16 -0.00020 0.00000 0.00016 0.00000 0.00016 -0.00004 D17 0.00158 0.00000 -0.00128 0.00003 -0.00125 0.00033 D18 -3.14015 0.00000 -0.00116 0.00002 -0.00114 -3.14129 D19 -3.13983 0.00000 -0.00143 0.00003 -0.00140 -3.14122 D20 0.00163 0.00000 -0.00130 0.00002 -0.00129 0.00034 D21 -0.00011 0.00000 0.00009 0.00000 0.00009 -0.00002 D22 3.14147 0.00000 0.00012 -0.00002 0.00010 3.14157 D23 -3.14155 0.00000 -0.00004 0.00001 -0.00003 -3.14158 D24 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D25 -0.00011 0.00000 0.00009 0.00000 0.00009 -0.00002 D26 3.14147 0.00000 0.00012 -0.00002 0.00010 3.14157 D27 -3.14155 0.00000 -0.00004 0.00001 -0.00003 -3.14158 D28 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D29 -0.00068 0.00000 0.00055 -0.00002 0.00053 -0.00015 D30 3.14093 0.00000 0.00053 0.00000 0.00052 3.14145 D31 3.14093 0.00000 0.00052 0.00000 0.00052 3.14145 D32 -0.00065 0.00000 0.00050 0.00001 0.00051 -0.00014 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.004492 0.001800 NO RMS Displacement 0.001288 0.001200 NO Predicted change in Energy=-5.009718D-10 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) 1.3436 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0795 -DE/DX = 0.0 ! ! R3 R(1,14) 1.08 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4874 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4734 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3436 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4734 -DE/DX = 0.0 ! ! R8 R(4,15) 1.08 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0795 -DE/DX = 0.0 ! ! R10 R(5,6) 1.09 -DE/DX = 0.0 ! ! R11 R(6,9) 1.3468 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3468 -DE/DX = 0.0 ! ! R13 R(7,10) 1.09 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4582 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0887 -DE/DX = 0.0 ! ! R16 R(9,12) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,13) 123.3819 -DE/DX = 0.0 ! ! A2 A(2,1,14) 123.6819 -DE/DX = 0.0 ! ! A3 A(13,1,14) 112.9363 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.7459 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.0979 -DE/DX = 0.0 ! ! A6 A(3,2,6) 117.1562 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.7459 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1562 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.0979 -DE/DX = 0.0 ! ! A10 A(3,4,15) 123.6819 -DE/DX = 0.0 ! ! A11 A(3,4,16) 123.3819 -DE/DX = 0.0 ! ! A12 A(15,4,16) 112.9363 -DE/DX = 0.0 ! ! A13 A(2,6,5) 116.3391 -DE/DX = 0.0 ! ! A14 A(2,6,9) 122.166 -DE/DX = 0.0 ! ! A15 A(5,6,9) 121.4949 -DE/DX = 0.0 ! ! A16 A(3,7,8) 122.166 -DE/DX = 0.0 ! ! A17 A(3,7,10) 116.3391 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.4949 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.6778 -DE/DX = 0.0 ! ! A20 A(7,8,11) 122.0066 -DE/DX = 0.0 ! ! A21 A(9,8,11) 117.3157 -DE/DX = 0.0 ! ! A22 A(6,9,8) 120.6777 -DE/DX = 0.0 ! ! A23 A(6,9,12) 122.0066 -DE/DX = 0.0 ! ! A24 A(8,9,12) 117.3157 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 179.999 -DE/DX = 0.0 ! ! D2 D(13,1,2,6) -0.0118 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -0.0037 -DE/DX = 0.0 ! ! D4 D(14,1,2,6) 179.9855 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.1497 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) 179.8614 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 179.8608 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -0.1281 -DE/DX = 0.0 ! ! D9 D(1,2,6,5) 0.0928 -DE/DX = 0.0 ! ! D10 D(1,2,6,9) -179.8991 -DE/DX = 0.0 ! ! D11 D(3,2,6,5) -179.9174 -DE/DX = 0.0 ! ! D12 D(3,2,6,9) 0.0907 -DE/DX = 0.0 ! ! D13 D(2,3,4,15) -0.0042 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 180.0 -DE/DX = 0.0 ! ! D15 D(7,3,4,15) 179.9844 -DE/DX = 0.0 ! ! D16 D(7,3,4,16) -0.0114 -DE/DX = 0.0 ! ! D17 D(2,3,7,8) 0.0905 -DE/DX = 0.0 ! ! D18 D(2,3,7,10) -179.9176 -DE/DX = 0.0 ! ! D19 D(4,3,7,8) -179.8987 -DE/DX = 0.0 ! ! D20 D(4,3,7,10) 0.0932 -DE/DX = 0.0 ! ! D21 D(2,6,9,8) -0.0064 -DE/DX = 0.0 ! ! D22 D(2,6,9,12) 179.9928 -DE/DX = 0.0 ! ! D23 D(5,6,9,8) -179.9978 -DE/DX = 0.0 ! ! D24 D(5,6,9,12) 0.0014 -DE/DX = 0.0 ! ! D25 D(3,7,8,9) -0.0062 -DE/DX = 0.0 ! ! D26 D(3,7,8,11) 179.9929 -DE/DX = 0.0 ! ! D27 D(10,7,8,9) -179.9976 -DE/DX = 0.0 ! ! D28 D(10,7,8,11) 0.0014 -DE/DX = 0.0 ! ! D29 D(7,8,9,6) -0.039 -DE/DX = 0.0 ! ! D30 D(7,8,9,12) 179.9618 -DE/DX = 0.0 ! ! D31 D(11,8,9,6) 179.962 -DE/DX = 0.0 ! ! D32 D(11,8,9,12) -0.0373 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750507 1.470466 -0.005470 2 6 0 0.620433 0.743710 -0.003526 3 6 0 0.620417 -0.743722 0.003413 4 6 0 1.750476 -1.470503 0.005297 5 1 0 -0.674997 2.506105 -0.014576 6 6 0 -0.690555 1.416204 -0.008100 7 6 0 -0.690585 -1.416188 0.008044 8 6 0 -1.848852 -0.729060 0.004358 9 6 0 -1.848837 0.729101 -0.004360 10 1 0 -0.675051 -2.506089 0.014516 11 1 0 -2.816146 -1.228628 0.007680 12 1 0 -2.816119 1.228690 -0.007640 13 1 0 1.762501 2.549885 -0.010507 14 1 0 2.740343 1.038586 -0.002131 15 1 0 2.740321 -1.038646 0.001897 16 1 0 1.762446 -2.549923 0.010317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343595 0.000000 3 C 2.485923 1.487448 0.000000 4 C 2.940989 2.485923 1.343595 0.000000 5 H 2.637367 2.187304 3.498542 4.657974 0.000000 6 C 2.441666 1.473417 2.526669 3.780461 1.090031 7 C 3.780461 2.526669 1.473417 2.441666 3.922389 8 C 4.218223 2.875149 2.469313 3.674902 3.441596 9 C 3.674902 2.469313 2.875149 4.218223 2.129729 10 H 4.657974 3.498542 2.187304 2.637367 5.012278 11 H 5.304677 3.962362 3.470607 4.573023 4.305025 12 H 4.573023 3.470607 3.962362 5.304677 2.493238 13 H 1.079497 2.136969 3.486029 4.020437 2.437895 14 H 1.079956 2.140321 2.769610 2.697299 3.717299 15 H 2.697300 2.769611 2.140321 1.079956 4.922390 16 H 4.020437 3.486029 2.136969 1.079497 5.612946 6 7 8 9 10 6 C 0.000000 7 C 2.832437 0.000000 8 C 2.438025 1.346752 0.000000 9 C 1.346752 2.438025 1.458187 0.000000 10 H 3.922389 1.090031 2.129729 3.441596 0.000000 11 H 3.393158 2.133820 1.088685 2.183698 2.493238 12 H 2.133820 3.393158 2.183698 1.088685 4.305025 13 H 2.702355 4.663444 4.877866 4.044385 5.612946 14 H 3.451621 4.218683 4.917858 4.599604 4.922389 15 H 4.218683 3.451621 4.599604 4.917858 3.717299 16 H 4.663444 2.702355 4.044385 4.877866 2.437895 11 12 13 14 15 11 H 0.000000 12 H 2.457367 0.000000 13 H 5.936455 4.765430 0.000000 14 H 6.001243 5.559716 1.800075 0.000000 15 H 5.559716 6.001244 3.719386 2.077236 0.000000 16 H 4.765430 5.936455 5.099850 3.719386 1.800074 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 1.750468 -1.470494 -0.001678 2 6 0 0.620401 -0.743724 -0.000105 3 6 0 0.620401 0.743724 0.000098 4 6 0 1.750468 1.470493 0.001677 5 1 0 -0.675048 -2.506138 0.002513 6 6 0 -0.690593 -1.416218 0.001272 7 6 0 -0.690593 1.416218 -0.001272 8 6 0 -1.848868 0.729093 -0.000857 9 6 0 -1.848868 -0.729093 0.000858 10 1 0 -0.675048 2.506138 -0.002510 11 1 0 -2.816156 1.228682 -0.001757 12 1 0 -2.816156 -1.228682 0.001763 13 1 0 1.762450 -2.549924 -0.001825 14 1 0 2.740308 -1.038614 -0.002967 15 1 0 2.740308 1.038613 0.002980 16 1 0 1.762450 2.549924 0.001841 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179781 2.3558030 1.3601053 ********************************************************************** 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 -1.00942 -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 -0.50334 -0.48949 -0.48381 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 0.19248 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 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 4.366007 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937889 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.366007 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849265 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169428 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 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 C 4.169428 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.138147 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.138147 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849265 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853872 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853872 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843597 0.000000 0.000000 0.000000 14 H 0.000000 0.841796 0.000000 0.000000 15 H 0.000000 0.000000 0.841796 0.000000 16 H 0.000000 0.000000 0.000000 0.843597 Mulliken charges: 1 1 C -0.366007 2 C 0.062111 3 C 0.062111 4 C -0.366007 5 H 0.150735 6 C -0.169428 7 C -0.169428 8 C -0.138147 9 C -0.138147 10 H 0.150735 11 H 0.146128 12 H 0.146128 13 H 0.156403 14 H 0.158204 15 H 0.158204 16 H 0.156403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051399 2 C 0.062111 3 C 0.062111 4 C -0.051399 6 C -0.018693 7 C -0.018693 8 C 0.007981 9 C 0.007981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866670974124D+02 E-N=-3.231312001064D+02 KE=-2.480823975996D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C8H8|KK3015|20-Feb-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|C,1.7505074513,1.4704658821,-0.0054703947|C,0.6 204326341,0.7437097059,-0.0035257941|C,0.620416662,-0.7437224624,0.003 4131449|C,1.7504756539,-1.4705033366,0.0052974368|H,-0.6749973507,2.50 61046301,-0.0145755572|C,-0.6905545316,1.4162035376,-0.0081004412|C,-0 .690585015,-1.4161877107,0.0080441162|C,-1.848852372,-0.7290599708,0.0 043575968|C,-1.8488367015,0.7291010676,-0.0043595973|H,-0.6750512473,- 2.506089166,0.0145159123|H,-2.8161455915,-1.2286283007,0.0076801232|H, -2.8161191672,1.2286904569,-0.0076400764|H,1.7625009978,2.5498847236,- 0.010506525|H,2.7403430411,1.0385860779,-0.0021307685|H,2.7403206114,- 1.0386455681,0.0018972612|H,1.7624459252,-2.5499225665,0.0103165631||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=3.564e-009|RMSF=2. 179e-006|Dipole=-0.0971111,0.0000009,-0.0000092|PG=C01 [X(C8H8)]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 13:53:18 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.7505074513,1.4704658821,-0.0054703947 C,0,0.6204326341,0.7437097059,-0.0035257941 C,0,0.620416662,-0.7437224624,0.0034131449 C,0,1.7504756539,-1.4705033366,0.0052974368 H,0,-0.6749973507,2.5061046301,-0.0145755572 C,0,-0.6905545316,1.4162035376,-0.0081004412 C,0,-0.690585015,-1.4161877107,0.0080441162 C,0,-1.848852372,-0.7290599708,0.0043575968 C,0,-1.8488367015,0.7291010676,-0.0043595973 H,0,-0.6750512473,-2.506089166,0.0145159123 H,0,-2.8161455915,-1.2286283007,0.0076801232 H,0,-2.8161191672,1.2286904569,-0.0076400764 H,0,1.7625009978,2.5498847236,-0.010506525 H,0,2.7403430411,1.0385860779,-0.0021307685 H,0,2.7403206114,-1.0386455681,0.0018972612 H,0,1.7624459252,-2.5499225665,0.0103165631 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3436 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0795 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.08 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4874 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4734 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3436 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.4734 calculate D2E/DX2 analytically ! ! R8 R(4,15) 1.08 calculate D2E/DX2 analytically ! ! R9 R(4,16) 1.0795 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.09 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.3468 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3468 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.09 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.4582 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.0887 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.0887 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 123.3819 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 123.6819 calculate D2E/DX2 analytically ! ! A3 A(13,1,14) 112.9363 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.7459 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.0979 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 117.1562 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.7459 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.1562 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.0979 calculate D2E/DX2 analytically ! ! A10 A(3,4,15) 123.6819 calculate D2E/DX2 analytically ! ! A11 A(3,4,16) 123.3819 calculate D2E/DX2 analytically ! ! A12 A(15,4,16) 112.9363 calculate D2E/DX2 analytically ! ! A13 A(2,6,5) 116.3391 calculate D2E/DX2 analytically ! ! A14 A(2,6,9) 122.166 calculate D2E/DX2 analytically ! ! A15 A(5,6,9) 121.4949 calculate D2E/DX2 analytically ! ! A16 A(3,7,8) 122.166 calculate D2E/DX2 analytically ! ! A17 A(3,7,10) 116.3391 calculate D2E/DX2 analytically ! ! A18 A(8,7,10) 121.4949 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 120.6778 calculate D2E/DX2 analytically ! ! A20 A(7,8,11) 122.0066 calculate D2E/DX2 analytically ! ! A21 A(9,8,11) 117.3157 calculate D2E/DX2 analytically ! ! A22 A(6,9,8) 120.6777 calculate D2E/DX2 analytically ! ! A23 A(6,9,12) 122.0066 calculate D2E/DX2 analytically ! ! A24 A(8,9,12) 117.3157 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 179.999 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,6) -0.0118 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -0.0037 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,6) 179.9855 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -0.1497 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,7) 179.8614 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,4) 179.8608 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,7) -0.1281 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,5) 0.0928 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,9) -179.8991 calculate D2E/DX2 analytically ! ! D11 D(3,2,6,5) -179.9174 calculate D2E/DX2 analytically ! ! D12 D(3,2,6,9) 0.0907 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,15) -0.0042 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,16) -180.0 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,15) 179.9844 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,16) -0.0114 calculate D2E/DX2 analytically ! ! D17 D(2,3,7,8) 0.0905 calculate D2E/DX2 analytically ! ! D18 D(2,3,7,10) -179.9176 calculate D2E/DX2 analytically ! ! D19 D(4,3,7,8) -179.8987 calculate D2E/DX2 analytically ! ! D20 D(4,3,7,10) 0.0932 calculate D2E/DX2 analytically ! ! D21 D(2,6,9,8) -0.0064 calculate D2E/DX2 analytically ! ! D22 D(2,6,9,12) 179.9928 calculate D2E/DX2 analytically ! ! D23 D(5,6,9,8) -179.9978 calculate D2E/DX2 analytically ! ! D24 D(5,6,9,12) 0.0014 calculate D2E/DX2 analytically ! ! D25 D(3,7,8,9) -0.0062 calculate D2E/DX2 analytically ! ! D26 D(3,7,8,11) 179.9929 calculate D2E/DX2 analytically ! ! D27 D(10,7,8,9) -179.9976 calculate D2E/DX2 analytically ! ! D28 D(10,7,8,11) 0.0014 calculate D2E/DX2 analytically ! ! D29 D(7,8,9,6) -0.039 calculate D2E/DX2 analytically ! ! D30 D(7,8,9,12) 179.9618 calculate D2E/DX2 analytically ! ! D31 D(11,8,9,6) 179.962 calculate D2E/DX2 analytically ! ! D32 D(11,8,9,12) -0.0373 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750507 1.470466 -0.005470 2 6 0 0.620433 0.743710 -0.003526 3 6 0 0.620417 -0.743722 0.003413 4 6 0 1.750476 -1.470503 0.005297 5 1 0 -0.674997 2.506105 -0.014576 6 6 0 -0.690555 1.416204 -0.008100 7 6 0 -0.690585 -1.416188 0.008044 8 6 0 -1.848852 -0.729060 0.004358 9 6 0 -1.848837 0.729101 -0.004360 10 1 0 -0.675051 -2.506089 0.014516 11 1 0 -2.816146 -1.228628 0.007680 12 1 0 -2.816119 1.228690 -0.007640 13 1 0 1.762501 2.549885 -0.010507 14 1 0 2.740343 1.038586 -0.002131 15 1 0 2.740321 -1.038646 0.001897 16 1 0 1.762446 -2.549923 0.010317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343595 0.000000 3 C 2.485923 1.487448 0.000000 4 C 2.940989 2.485923 1.343595 0.000000 5 H 2.637367 2.187304 3.498542 4.657974 0.000000 6 C 2.441666 1.473417 2.526669 3.780461 1.090031 7 C 3.780461 2.526669 1.473417 2.441666 3.922389 8 C 4.218223 2.875149 2.469313 3.674902 3.441596 9 C 3.674902 2.469313 2.875149 4.218223 2.129729 10 H 4.657974 3.498542 2.187304 2.637367 5.012278 11 H 5.304677 3.962362 3.470607 4.573023 4.305025 12 H 4.573023 3.470607 3.962362 5.304677 2.493238 13 H 1.079497 2.136969 3.486029 4.020437 2.437895 14 H 1.079956 2.140321 2.769610 2.697299 3.717299 15 H 2.697300 2.769611 2.140321 1.079956 4.922390 16 H 4.020437 3.486029 2.136969 1.079497 5.612946 6 7 8 9 10 6 C 0.000000 7 C 2.832437 0.000000 8 C 2.438025 1.346752 0.000000 9 C 1.346752 2.438025 1.458187 0.000000 10 H 3.922389 1.090031 2.129729 3.441596 0.000000 11 H 3.393158 2.133820 1.088685 2.183698 2.493238 12 H 2.133820 3.393158 2.183698 1.088685 4.305025 13 H 2.702355 4.663444 4.877866 4.044385 5.612946 14 H 3.451621 4.218683 4.917858 4.599604 4.922389 15 H 4.218683 3.451621 4.599604 4.917858 3.717299 16 H 4.663444 2.702355 4.044385 4.877866 2.437895 11 12 13 14 15 11 H 0.000000 12 H 2.457367 0.000000 13 H 5.936455 4.765430 0.000000 14 H 6.001243 5.559716 1.800075 0.000000 15 H 5.559716 6.001244 3.719386 2.077236 0.000000 16 H 4.765430 5.936455 5.099850 3.719386 1.800074 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 1.750468 -1.470494 -0.001678 2 6 0 0.620401 -0.743724 -0.000105 3 6 0 0.620401 0.743724 0.000098 4 6 0 1.750468 1.470493 0.001677 5 1 0 -0.675048 -2.506138 0.002513 6 6 0 -0.690593 -1.416218 0.001272 7 6 0 -0.690593 1.416218 -0.001272 8 6 0 -1.848868 0.729093 -0.000857 9 6 0 -1.848868 -0.729093 0.000858 10 1 0 -0.675048 2.506138 -0.002510 11 1 0 -2.816156 1.228682 -0.001757 12 1 0 -2.816156 -1.228682 0.001763 13 1 0 1.762450 -2.549924 -0.001825 14 1 0 2.740308 -1.038614 -0.002967 15 1 0 2.740308 1.038613 0.002980 16 1 0 1.762450 2.549924 0.001841 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179781 2.3558030 1.3601053 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 186.6670974124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kk3015\Desktop\Yr3 Computational\Transition states\Exercise 3\Starting Materials\Xylylene_Opt_Freq_Minimise_2.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) = 0.872904799721E-01 A.U. after 2 cycles NFock= 1 Conv=0.48D-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= 8 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 -1.00942 -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 -0.50334 -0.48949 -0.48381 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 0.19248 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 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 4.366007 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937889 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.366007 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849265 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169428 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 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 H 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 C 4.169428 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.138147 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.138147 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849265 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.853872 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853872 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 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843597 0.000000 0.000000 0.000000 14 H 0.000000 0.841796 0.000000 0.000000 15 H 0.000000 0.000000 0.841796 0.000000 16 H 0.000000 0.000000 0.000000 0.843597 Mulliken charges: 1 1 C -0.366007 2 C 0.062111 3 C 0.062111 4 C -0.366007 5 H 0.150735 6 C -0.169428 7 C -0.169428 8 C -0.138147 9 C -0.138147 10 H 0.150735 11 H 0.146128 12 H 0.146128 13 H 0.156403 14 H 0.158204 15 H 0.158204 16 H 0.156403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051399 2 C 0.062111 3 C 0.062111 4 C -0.051399 6 C -0.018693 7 C -0.018693 8 C 0.007981 9 C 0.007981 APT charges: 1 1 C -0.463323 2 C 0.072236 3 C 0.072236 4 C -0.463323 5 H 0.172881 6 C -0.193722 7 C -0.193722 8 C -0.153134 9 C -0.153134 10 H 0.172881 11 H 0.178364 12 H 0.178364 13 H 0.221133 14 H 0.165542 15 H 0.165542 16 H 0.221133 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.076648 2 C 0.072236 3 C 0.072236 4 C -0.076648 6 C -0.020842 7 C -0.020842 8 C 0.025230 9 C 0.025230 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866670974124D+02 E-N=-3.231312001076D+02 KE=-2.480823975926D+01 Exact polarizability: 107.319 0.000 101.902 0.000 0.032 13.023 Approx polarizability: 84.768 0.000 65.482 0.000 0.010 8.422 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 --- -0.8805 -0.1842 -0.0042 0.4470 1.9979 2.2116 Low frequencies --- 5.7797 194.4260 337.1232 Diagonal vibrational polarizability: 2.6911591 2.6604618 10.8007186 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 -- 5.7793 194.4260 337.1232 Red. masses -- 3.1293 3.1731 2.5155 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8178 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 0.23 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 0.00 0.00 4 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 5 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 6 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 7 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 0.03 0.00 8 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 9 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 10 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 0.03 0.00 11 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 12 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 13 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 0.24 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 -0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 16 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.2932 410.9466 419.8458 Red. masses -- 2.0941 2.2753 2.9206 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3251 2.1019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 4 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 5 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 6 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 7 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 8 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 9 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 10 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 11 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 12 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 13 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 14 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 15 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 16 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.5221 553.9567 576.4517 Red. masses -- 4.7291 6.8549 1.0732 Frc consts -- 0.6247 1.2394 0.2101 IR Inten -- 0.4049 0.8629 12.3120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.17 0.00 0.16 -0.02 0.00 0.00 0.00 0.01 2 6 -0.19 0.01 0.00 0.17 0.02 0.00 0.00 0.00 -0.05 3 6 0.19 0.01 0.00 0.17 -0.02 0.00 0.00 0.00 -0.05 4 6 0.11 0.17 0.00 0.16 0.02 0.00 0.00 0.00 0.01 5 1 -0.08 -0.11 0.00 -0.04 0.33 0.00 0.00 0.00 0.25 6 6 -0.18 -0.11 0.00 -0.05 0.36 0.00 0.00 0.00 0.02 7 6 0.18 -0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 0.02 8 6 0.17 -0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 -0.01 9 6 -0.17 -0.12 0.00 -0.29 0.02 0.00 0.00 0.00 -0.01 10 1 0.08 -0.11 0.00 -0.04 -0.33 0.00 0.00 0.00 0.25 11 1 0.24 0.04 0.00 -0.16 0.20 0.00 0.00 0.00 0.11 12 1 -0.24 0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 0.11 13 1 0.13 0.18 0.00 0.16 -0.02 0.00 0.00 0.00 -0.43 14 1 -0.20 0.40 0.00 0.17 -0.03 0.00 0.00 0.00 0.48 15 1 0.20 0.40 0.00 0.17 0.03 0.00 0.00 0.00 0.48 16 1 -0.13 0.18 0.00 0.16 0.02 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 594.9824 707.7338 805.4781 Red. masses -- 1.1189 2.6659 1.2631 Frc consts -- 0.2334 0.7868 0.4828 IR Inten -- 0.0000 0.0000 73.0263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 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 0.00 0.00 0.00 0.03 0.00 0.00 0.00 5 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 6 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 7 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 8 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 9 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 10 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 11 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 12 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 13 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 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 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 16 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6048 836.6691 895.7754 Red. masses -- 5.9967 3.4511 1.5249 Frc consts -- 2.3618 1.4233 0.7209 IR Inten -- 1.9316 0.7517 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 2 6 0.13 0.01 0.00 -0.05 0.16 0.00 0.00 0.00 0.08 3 6 -0.13 0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 -0.08 4 6 -0.15 -0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 5 1 0.09 0.21 0.00 0.26 0.15 0.00 0.00 0.00 0.56 6 6 -0.07 0.23 0.00 0.12 0.16 0.00 0.00 0.00 -0.10 7 6 0.07 0.23 0.00 0.12 -0.16 0.00 0.00 0.00 0.10 8 6 0.31 -0.17 0.00 0.06 -0.02 0.00 0.00 0.00 0.08 9 6 -0.31 -0.17 0.00 0.06 0.02 0.00 0.00 0.00 -0.08 10 1 -0.09 0.21 0.00 0.26 -0.15 0.00 0.00 0.00 -0.56 11 1 0.34 -0.05 0.01 0.14 0.11 0.00 0.00 0.00 -0.39 12 1 -0.34 -0.05 0.01 0.14 -0.11 0.00 0.00 0.00 0.39 13 1 0.02 -0.06 0.00 -0.49 0.13 0.00 0.00 0.00 -0.06 14 1 0.22 -0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 -0.10 15 1 -0.22 -0.23 0.00 -0.03 0.11 0.00 0.00 0.00 0.10 16 1 -0.02 -0.06 0.00 -0.49 -0.13 0.00 0.00 0.00 0.06 16 17 18 A A A Frequencies -- 951.4874 954.1767 958.9093 Red. masses -- 1.5681 1.5648 1.4496 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9328 2.6763 0.0357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 2 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 3 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 4 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 5 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 6 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 7 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 8 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 9 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 10 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 11 1 0.08 0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 12 1 0.08 -0.05 0.00 -0.08 0.17 0.00 0.00 0.00 -0.42 13 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 14 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 15 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 16 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7607 1029.2069 1036.7953 Red. masses -- 1.6672 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0002 187.9463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.12 2 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 3 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.04 4 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.12 5 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 6 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.01 8 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 -0.07 11 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 0.01 12 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 0.01 13 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 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 0.07 0.00 0.00 0.49 0.00 0.00 -0.49 16 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1371 1163.6164 1194.5531 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3479 16.1377 3.3854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 2 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 5 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 6 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 7 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 8 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 9 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 11 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 12 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 13 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 14 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 15 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 16 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0722 1314.9766 1330.1130 Red. masses -- 1.3564 1.2502 1.1720 Frc consts -- 1.2850 1.2736 1.2217 IR Inten -- 0.0113 7.3996 33.1741 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 2 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 3 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 4 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 5 1 0.67 0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 6 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 7 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 8 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 9 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 10 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 11 1 0.00 0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 12 1 0.00 0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 13 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 14 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 15 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 16 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 28 29 30 A A A Frequencies -- 1354.6441 1378.1336 1414.9296 Red. masses -- 1.5154 1.7720 6.0130 Frc consts -- 1.6384 1.9829 7.0927 IR Inten -- 2.0688 4.0695 23.3463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.00 -0.06 0.02 0.00 -0.05 -0.02 0.00 2 6 -0.07 -0.04 0.00 0.04 0.10 0.00 0.19 0.31 0.00 3 6 0.07 -0.04 0.00 0.04 -0.10 0.00 0.19 -0.31 0.00 4 6 0.04 0.05 0.00 -0.06 -0.02 0.00 -0.05 0.02 0.00 5 1 -0.20 0.03 0.00 -0.53 -0.03 0.00 0.08 -0.06 0.00 6 6 0.08 0.05 0.00 0.06 -0.01 0.00 -0.19 -0.13 0.00 7 6 -0.08 0.05 0.00 0.06 0.01 0.00 -0.19 0.13 0.00 8 6 -0.03 -0.05 0.00 -0.02 0.12 0.00 0.00 -0.21 0.00 9 6 0.03 -0.05 0.00 -0.02 -0.12 0.00 0.00 0.21 0.00 10 1 0.20 0.03 0.00 -0.53 0.03 0.00 0.08 0.06 0.00 11 1 0.15 0.32 0.00 -0.12 -0.12 0.00 0.24 0.36 0.00 12 1 -0.15 0.32 0.00 -0.12 0.12 0.00 0.24 -0.36 0.00 13 1 0.34 0.04 0.00 0.34 0.04 0.00 0.23 0.02 0.00 14 1 0.15 -0.41 0.00 0.04 -0.19 0.00 -0.06 0.12 0.00 15 1 -0.15 -0.41 0.00 0.04 0.19 0.00 -0.06 -0.12 0.00 16 1 -0.34 0.04 0.00 0.34 -0.04 0.00 0.23 -0.02 0.00 31 32 33 A A A Frequencies -- 1715.7484 1748.5683 1748.6453 Red. masses -- 10.1087 9.7327 9.4673 Frc consts -- 17.5329 17.5327 17.0560 IR Inten -- 0.3036 1.3467 0.8828 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.00 -0.31 0.21 0.00 0.28 -0.17 0.00 2 6 -0.14 0.08 0.00 0.36 -0.31 0.00 -0.32 0.18 0.00 3 6 -0.14 -0.08 0.00 0.36 0.30 0.00 0.32 0.18 0.00 4 6 0.07 0.06 0.00 -0.31 -0.21 0.00 -0.28 -0.17 0.00 5 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 -0.04 0.11 0.00 6 6 0.40 -0.18 0.00 0.07 -0.07 0.00 -0.22 0.11 0.00 7 6 0.40 0.18 0.00 0.07 0.07 0.00 0.22 0.11 0.00 8 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 -0.25 -0.14 0.00 9 6 -0.31 0.30 0.00 -0.11 0.11 0.00 0.25 -0.14 0.00 10 1 -0.04 0.16 0.00 0.11 0.07 0.00 0.04 0.11 0.00 11 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 -0.04 0.19 0.00 12 1 -0.22 0.05 0.00 -0.08 0.00 0.00 0.04 0.19 0.00 13 1 0.01 -0.06 0.00 -0.02 0.19 0.00 -0.03 -0.17 0.00 14 1 0.03 0.01 0.00 -0.18 -0.09 0.00 0.16 0.09 0.00 15 1 0.03 -0.01 0.00 -0.18 0.09 0.00 -0.16 0.09 0.00 16 1 0.01 0.06 0.00 -0.02 -0.19 0.00 0.03 -0.17 0.00 34 35 36 A A A Frequencies -- 1766.0022 2726.9624 2727.0341 Red. masses -- 9.7945 1.0956 1.0941 Frc consts -- 17.9976 4.8004 4.7941 IR Inten -- 0.0368 42.9073 37.5818 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.12 0.00 -0.04 -0.05 0.00 -0.04 -0.05 0.00 2 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 -0.12 0.00 -0.04 0.05 0.00 0.04 -0.05 0.00 5 1 -0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 6 6 0.35 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 6 -0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.10 -0.15 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 11 1 0.04 -0.20 0.00 0.01 -0.01 0.00 -0.03 0.02 0.00 12 1 -0.04 -0.20 0.00 0.01 0.01 0.00 0.03 0.02 0.00 13 1 -0.02 -0.12 0.00 -0.04 0.46 0.00 -0.04 0.47 0.00 14 1 0.10 0.04 0.00 0.49 0.17 0.00 0.49 0.18 0.00 15 1 -0.10 0.04 0.00 0.49 -0.18 0.00 -0.49 0.18 0.00 16 1 0.02 -0.12 0.00 -0.04 -0.46 0.00 0.04 0.47 0.00 37 38 39 A A A Frequencies -- 2744.9846 2748.5989 2755.6163 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.5512 39.1258 98.2734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.54 0.00 -0.01 0.60 0.00 0.01 -0.44 0.00 6 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 7 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 8 6 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.04 0.02 0.00 9 6 0.03 0.01 0.00 0.03 0.01 0.00 0.04 0.02 0.00 10 1 0.01 0.54 0.00 -0.01 -0.60 0.00 -0.01 -0.44 0.00 11 1 0.40 -0.20 0.00 -0.32 0.16 0.00 0.49 -0.25 0.00 12 1 -0.40 -0.20 0.00 -0.32 -0.16 0.00 -0.49 -0.25 0.00 13 1 -0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 14 1 0.06 0.02 0.00 0.06 0.02 0.00 -0.05 -0.02 0.00 15 1 -0.06 0.02 0.00 0.06 -0.02 0.00 0.05 -0.02 0.00 16 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.4349 2781.9100 2788.6746 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.4369 238.8694 115.2857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 5 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 6 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 11 1 0.54 -0.27 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 12 1 0.54 0.27 0.00 0.03 0.02 0.00 -0.06 -0.03 0.00 13 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.53 0.00 14 1 0.07 0.03 0.00 -0.43 -0.19 0.00 0.42 0.18 0.00 15 1 0.07 -0.03 0.00 0.43 -0.19 0.00 0.42 -0.18 0.00 16 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.53 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 560.83079 766.083231326.91282 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00001 Z 0.00000 0.00001 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 0.06527 Rotational constants (GHZ): 3.21798 2.35580 1.36011 Zero-point vibrational energy 325780.7 (Joules/Mol) 77.86346 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.32 279.74 485.04 555.79 591.26 (Kelvin) 604.06 681.29 797.02 829.38 856.05 1018.27 1158.90 1176.35 1203.78 1288.82 1368.98 1372.85 1379.65 1415.41 1480.80 1491.72 1581.41 1674.18 1718.69 1824.47 1891.96 1913.73 1949.03 1982.82 2035.77 2468.58 2515.80 2515.91 2540.88 3923.49 3923.59 3949.42 3954.62 3964.71 3977.40 4002.54 4012.28 Zero-point correction= 0.124083 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090753 Sum of electronic and zero-point Energies= 0.211374 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178043 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 87.152 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.562 21.544 19.480 Vibration 1 0.593 1.987 9.101 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 1.446 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 0.180633D-41 -41.743202 -96.117275 Total V=0 0.214309D+16 15.331039 35.301023 Vib (Bot) 0.160169D-54 -54.795421 -126.171119 Vib (Bot) 1 0.358551D+02 1.554551 3.579485 Vib (Bot) 2 0.102772D+01 0.011873 0.027340 Vib (Bot) 3 0.551791D+00 -0.258225 -0.594585 Vib (Bot) 4 0.465983D+00 -0.331630 -0.763607 Vib (Bot) 5 0.430218D+00 -0.366311 -0.843462 Vib (Bot) 6 0.418273D+00 -0.378540 -0.871621 Vib (Bot) 7 0.355153D+00 -0.449584 -1.035205 Vib (Bot) 8 0.282217D+00 -0.549417 -1.265080 Vib (Bot) 9 0.265284D+00 -0.576289 -1.326955 Vib (Bot) 10 0.252259D+00 -0.598153 -1.377298 Vib (V=0) 0.190029D+03 2.278821 5.247179 Vib (V=0) 1 0.363586D+02 1.560607 3.593430 Vib (V=0) 2 0.164289D+01 0.215609 0.496458 Vib (V=0) 3 0.124463D+01 0.095040 0.218838 Vib (V=0) 4 0.118348D+01 0.073160 0.168456 Vib (V=0) 5 0.115961D+01 0.064313 0.148085 Vib (V=0) 6 0.115188D+01 0.061409 0.141398 Vib (V=0) 7 0.111330D+01 0.046611 0.107326 Vib (V=0) 8 0.107415D+01 0.031064 0.071528 Vib (V=0) 9 0.106602D+01 0.027764 0.063930 Vib (V=0) 10 0.106003D+01 0.025319 0.058298 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270285D+06 5.431822 12.507231 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002047 -0.000005171 -0.000000900 2 6 0.000002098 0.000006852 -0.000000037 3 6 0.000002028 -0.000006839 -0.000000215 4 6 -0.000002017 0.000005101 -0.000000798 5 1 0.000000506 0.000000299 -0.000000156 6 6 -0.000003768 -0.000000165 0.000000526 7 6 -0.000003749 0.000000168 0.000000064 8 6 0.000003592 0.000001000 -0.000000178 9 6 0.000003596 -0.000001015 0.000000007 10 1 0.000000498 -0.000000293 0.000000181 11 1 -0.000001156 -0.000000038 -0.000000151 12 1 -0.000001164 0.000000041 0.000000189 13 1 0.000000492 0.000000755 0.000000226 14 1 0.000000309 0.000000645 0.000000521 15 1 0.000000311 -0.000000606 0.000000248 16 1 0.000000472 -0.000000734 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006852 RMS 0.000002179 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003088 RMS 0.000001115 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 0.10591 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16556 Eigenvalues --- 0.18515 0.26236 0.26377 0.26901 0.26946 Eigenvalues --- 0.27529 0.27962 0.28032 0.28087 0.37884 Eigenvalues --- 0.38725 0.39902 0.42610 0.66342 0.71790 Eigenvalues --- 0.75015 0.76600 Angle between quadratic step and forces= 88.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00131453 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53903 0.00000 0.00000 -0.00001 -0.00001 2.53902 R2 2.03995 0.00000 0.00000 0.00000 0.00000 2.03996 R3 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R4 2.81087 0.00000 0.00000 0.00002 0.00002 2.81089 R5 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R6 2.53903 0.00000 0.00000 -0.00001 -0.00001 2.53902 R7 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R8 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R9 2.03995 0.00000 0.00000 0.00000 0.00000 2.03996 R10 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R11 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R12 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R13 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R14 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R15 2.05732 0.00000 0.00000 0.00001 0.00001 2.05732 R16 2.05732 0.00000 0.00000 0.00001 0.00001 2.05732 A1 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A2 2.15866 0.00000 0.00000 0.00001 0.00001 2.15867 A3 1.97111 0.00000 0.00000 -0.00001 -0.00001 1.97110 A4 2.14232 0.00000 0.00000 -0.00002 -0.00002 2.14230 A5 2.09610 0.00000 0.00000 0.00001 0.00001 2.09612 A6 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A7 2.14232 0.00000 0.00000 -0.00002 -0.00002 2.14230 A8 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A9 2.09610 0.00000 0.00000 0.00001 0.00001 2.09612 A10 2.15866 0.00000 0.00000 0.00001 0.00001 2.15867 A11 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A12 1.97111 0.00000 0.00000 -0.00001 -0.00001 1.97110 A13 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A14 2.13220 0.00000 0.00000 -0.00001 -0.00001 2.13219 A15 2.12049 0.00000 0.00000 0.00001 0.00001 2.12050 A16 2.13220 0.00000 0.00000 -0.00001 -0.00001 2.13219 A17 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A18 2.12049 0.00000 0.00000 0.00001 0.00001 2.12050 A19 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A20 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A21 2.04754 0.00000 0.00000 -0.00001 -0.00001 2.04754 A22 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A23 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A24 2.04754 0.00000 0.00000 -0.00001 -0.00001 2.04754 D1 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D2 -0.00021 0.00000 0.00000 0.00017 0.00017 -0.00004 D3 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00001 D4 3.14134 0.00000 0.00000 0.00020 0.00020 3.14154 D5 -0.00261 0.00000 0.00000 0.00211 0.00211 -0.00051 D6 3.13917 0.00000 0.00000 0.00195 0.00195 3.14112 D7 3.13916 0.00000 0.00000 0.00196 0.00196 3.14112 D8 -0.00224 0.00000 0.00000 0.00180 0.00180 -0.00043 D9 0.00162 0.00000 0.00000 -0.00130 -0.00130 0.00031 D10 -3.13983 0.00000 0.00000 -0.00142 -0.00142 -3.14125 D11 -3.14015 0.00000 0.00000 -0.00116 -0.00116 -3.14131 D12 0.00158 0.00000 0.00000 -0.00128 -0.00128 0.00031 D13 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14132 0.00000 0.00000 0.00022 0.00022 3.14154 D16 -0.00020 0.00000 0.00000 0.00016 0.00016 -0.00004 D17 0.00158 0.00000 0.00000 -0.00127 -0.00127 0.00031 D18 -3.14015 0.00000 0.00000 -0.00116 -0.00116 -3.14131 D19 -3.13983 0.00000 0.00000 -0.00143 -0.00143 -3.14125 D20 0.00163 0.00000 0.00000 -0.00131 -0.00131 0.00031 D21 -0.00011 0.00000 0.00000 0.00009 0.00009 -0.00002 D22 3.14147 0.00000 0.00000 0.00010 0.00010 3.14157 D23 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D24 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D25 -0.00011 0.00000 0.00000 0.00009 0.00009 -0.00002 D26 3.14147 0.00000 0.00000 0.00010 0.00010 3.14157 D27 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D28 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D29 -0.00068 0.00000 0.00000 0.00055 0.00055 -0.00013 D30 3.14093 0.00000 0.00000 0.00054 0.00054 3.14147 D31 3.14093 0.00000 0.00000 0.00054 0.00054 3.14147 D32 -0.00065 0.00000 0.00000 0.00053 0.00053 -0.00012 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.004579 0.001800 NO RMS Displacement 0.001315 0.001200 NO Predicted change in Energy=-4.701006D-10 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) 1.3436 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0795 -DE/DX = 0.0 ! ! R3 R(1,14) 1.08 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4874 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4734 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3436 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4734 -DE/DX = 0.0 ! ! R8 R(4,15) 1.08 -DE/DX = 0.0 ! ! R9 R(4,16) 1.0795 -DE/DX = 0.0 ! ! R10 R(5,6) 1.09 -DE/DX = 0.0 ! ! R11 R(6,9) 1.3468 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3468 -DE/DX = 0.0 ! ! R13 R(7,10) 1.09 -DE/DX = 0.0 ! ! R14 R(8,9) 1.4582 -DE/DX = 0.0 ! ! R15 R(8,11) 1.0887 -DE/DX = 0.0 ! ! R16 R(9,12) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,13) 123.3819 -DE/DX = 0.0 ! ! A2 A(2,1,14) 123.6819 -DE/DX = 0.0 ! ! A3 A(13,1,14) 112.9363 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.7459 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.0979 -DE/DX = 0.0 ! ! A6 A(3,2,6) 117.1562 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.7459 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.1562 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.0979 -DE/DX = 0.0 ! ! A10 A(3,4,15) 123.6819 -DE/DX = 0.0 ! ! A11 A(3,4,16) 123.3819 -DE/DX = 0.0 ! ! A12 A(15,4,16) 112.9363 -DE/DX = 0.0 ! ! A13 A(2,6,5) 116.3391 -DE/DX = 0.0 ! ! A14 A(2,6,9) 122.166 -DE/DX = 0.0 ! ! A15 A(5,6,9) 121.4949 -DE/DX = 0.0 ! ! A16 A(3,7,8) 122.166 -DE/DX = 0.0 ! ! A17 A(3,7,10) 116.3391 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.4949 -DE/DX = 0.0 ! ! A19 A(7,8,9) 120.6778 -DE/DX = 0.0 ! ! A20 A(7,8,11) 122.0066 -DE/DX = 0.0 ! ! A21 A(9,8,11) 117.3157 -DE/DX = 0.0 ! ! A22 A(6,9,8) 120.6777 -DE/DX = 0.0 ! ! A23 A(6,9,12) 122.0066 -DE/DX = 0.0 ! ! A24 A(8,9,12) 117.3157 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 179.999 -DE/DX = 0.0 ! ! D2 D(13,1,2,6) -0.0118 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -0.0037 -DE/DX = 0.0 ! ! D4 D(14,1,2,6) 179.9855 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.1497 -DE/DX = 0.0 ! ! D6 D(1,2,3,7) 179.8614 -DE/DX = 0.0 ! ! D7 D(6,2,3,4) 179.8608 -DE/DX = 0.0 ! ! D8 D(6,2,3,7) -0.1281 -DE/DX = 0.0 ! ! D9 D(1,2,6,5) 0.0928 -DE/DX = 0.0 ! ! D10 D(1,2,6,9) -179.8991 -DE/DX = 0.0 ! ! D11 D(3,2,6,5) -179.9174 -DE/DX = 0.0 ! ! D12 D(3,2,6,9) 0.0907 -DE/DX = 0.0 ! ! D13 D(2,3,4,15) -0.0042 -DE/DX = 0.0 ! ! D14 D(2,3,4,16) 180.0 -DE/DX = 0.0 ! ! D15 D(7,3,4,15) 179.9844 -DE/DX = 0.0 ! ! D16 D(7,3,4,16) -0.0114 -DE/DX = 0.0 ! ! D17 D(2,3,7,8) 0.0905 -DE/DX = 0.0 ! ! D18 D(2,3,7,10) -179.9176 -DE/DX = 0.0 ! ! D19 D(4,3,7,8) -179.8987 -DE/DX = 0.0 ! ! D20 D(4,3,7,10) 0.0932 -DE/DX = 0.0 ! ! D21 D(2,6,9,8) -0.0064 -DE/DX = 0.0 ! ! D22 D(2,6,9,12) 179.9928 -DE/DX = 0.0 ! ! D23 D(5,6,9,8) -179.9978 -DE/DX = 0.0 ! ! D24 D(5,6,9,12) 0.0014 -DE/DX = 0.0 ! ! D25 D(3,7,8,9) -0.0062 -DE/DX = 0.0 ! ! D26 D(3,7,8,11) 179.9929 -DE/DX = 0.0 ! ! D27 D(10,7,8,9) -179.9976 -DE/DX = 0.0 ! ! D28 D(10,7,8,11) 0.0014 -DE/DX = 0.0 ! ! D29 D(7,8,9,6) -0.039 -DE/DX = 0.0 ! ! D30 D(7,8,9,12) 179.9618 -DE/DX = 0.0 ! ! D31 D(11,8,9,6) 179.962 -DE/DX = 0.0 ! ! D32 D(11,8,9,12) -0.0373 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C8H8|KK3015|20-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.7505074513,1.4704658821,-0.0054703947|C,0.6204 326341,0.7437097059,-0.0035257941|C,0.620416662,-0.7437224624,0.003413 1449|C,1.7504756539,-1.4705033366,0.0052974368|H,-0.6749973507,2.50610 46301,-0.0145755572|C,-0.6905545316,1.4162035376,-0.0081004412|C,-0.69 0585015,-1.4161877107,0.0080441162|C,-1.848852372,-0.7290599708,0.0043 575968|C,-1.8488367015,0.7291010676,-0.0043595973|H,-0.6750512473,-2.5 06089166,0.0145159123|H,-2.8161455915,-1.2286283007,0.0076801232|H,-2. 8161191672,1.2286904569,-0.0076400764|H,1.7625009978,2.5498847236,-0.0 10506525|H,2.7403430411,1.0385860779,-0.0021307685|H,2.7403206114,-1.0 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