Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1636. 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 12-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Xylylen e Opt to min.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.09474 1.22512 0. C 1.37687 2.44899 0.00037 H 4.06381 0.30016 -0.00024 C 3.51647 1.25466 -0.00026 C 2.09962 3.67371 0.00049 C 3.47248 3.67378 0.00021 C 4.18849 2.45189 -0.00025 H 1.53516 4.61825 0.00075 H 4.03317 4.62011 0.00003 H 5.28812 2.47835 -0.00043 C 0.02196 2.42099 0.00052 H -0.53569 3.33418 0.00027 H -0.49193 1.48247 0.00088 C 1.40672 0.05756 0. H 1.92976 -0.87589 -0.00025 H 0.33678 0.0692 0.00025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4189 estimate D2E/DX2 ! ! R2 R(1,4) 1.422 estimate D2E/DX2 ! ! R3 R(1,14) 1.3552 estimate D2E/DX2 ! ! R4 R(2,5) 1.4221 estimate D2E/DX2 ! ! R5 R(2,11) 1.3552 estimate D2E/DX2 ! ! R6 R(3,4) 1.1003 estimate D2E/DX2 ! ! R7 R(4,7) 1.3729 estimate D2E/DX2 ! ! R8 R(5,6) 1.3729 estimate D2E/DX2 ! ! R9 R(5,8) 1.1003 estimate D2E/DX2 ! ! R10 R(6,7) 1.4162 estimate D2E/DX2 ! ! R11 R(6,9) 1.1 estimate D2E/DX2 ! ! R12 R(7,10) 1.0999 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.2037 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.0959 estimate D2E/DX2 ! ! A3 A(4,1,14) 121.7004 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.0596 estimate D2E/DX2 ! ! A5 A(1,2,11) 119.2103 estimate D2E/DX2 ! ! A6 A(5,2,11) 121.73 estimate D2E/DX2 ! ! A7 A(1,4,3) 118.6409 estimate D2E/DX2 ! ! A8 A(1,4,7) 120.4968 estimate D2E/DX2 ! ! A9 A(3,4,7) 120.8623 estimate D2E/DX2 ! ! A10 A(2,5,6) 120.5491 estimate D2E/DX2 ! ! A11 A(2,5,8) 118.5913 estimate D2E/DX2 ! ! A12 A(6,5,8) 120.8596 estimate D2E/DX2 ! ! A13 A(5,6,7) 120.3669 estimate D2E/DX2 ! ! A14 A(5,6,9) 120.6492 estimate D2E/DX2 ! ! A15 A(7,6,9) 118.9839 estimate D2E/DX2 ! ! A16 A(4,7,6) 120.3239 estimate D2E/DX2 ! ! A17 A(4,7,10) 120.685 estimate D2E/DX2 ! ! A18 A(6,7,10) 118.991 estimate D2E/DX2 ! ! A19 A(2,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(2,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(1,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(1,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -0.0008 estimate D2E/DX2 ! ! D2 D(4,1,2,11) 179.995 estimate D2E/DX2 ! ! D3 D(14,1,2,5) 179.9947 estimate D2E/DX2 ! ! D4 D(14,1,2,11) -0.0096 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 179.9818 estimate D2E/DX2 ! ! D6 D(2,1,4,7) -0.0042 estimate D2E/DX2 ! ! D7 D(14,1,4,3) -0.0135 estimate D2E/DX2 ! ! D8 D(14,1,4,7) -179.9995 estimate D2E/DX2 ! ! D9 D(2,1,14,15) -179.9983 estimate D2E/DX2 ! ! D10 D(2,1,14,16) 0.0017 estimate D2E/DX2 ! ! D11 D(4,1,14,15) -0.003 estimate D2E/DX2 ! ! D12 D(4,1,14,16) 179.997 estimate D2E/DX2 ! ! D13 D(1,2,5,6) 0.0014 estimate D2E/DX2 ! ! D14 D(1,2,5,8) 179.9984 estimate D2E/DX2 ! ! D15 D(11,2,5,6) -179.9942 estimate D2E/DX2 ! ! D16 D(11,2,5,8) 0.0027 estimate D2E/DX2 ! ! D17 D(1,2,11,12) -179.9673 estimate D2E/DX2 ! ! D18 D(1,2,11,13) 0.0327 estimate D2E/DX2 ! ! D19 D(5,2,11,12) 0.0283 estimate D2E/DX2 ! ! D20 D(5,2,11,13) -179.9717 estimate D2E/DX2 ! ! D21 D(1,4,7,6) 0.0084 estimate D2E/DX2 ! ! D22 D(1,4,7,10) 179.9987 estimate D2E/DX2 ! ! D23 D(3,4,7,6) -179.9773 estimate D2E/DX2 ! ! D24 D(3,4,7,10) 0.013 estimate D2E/DX2 ! ! D25 D(2,5,6,7) 0.0027 estimate D2E/DX2 ! ! D26 D(2,5,6,9) 179.9839 estimate D2E/DX2 ! ! D27 D(8,5,6,7) -179.9941 estimate D2E/DX2 ! ! D28 D(8,5,6,9) -0.013 estimate D2E/DX2 ! ! D29 D(5,6,7,4) -0.0078 estimate D2E/DX2 ! ! D30 D(5,6,7,10) -179.9982 estimate D2E/DX2 ! ! D31 D(9,6,7,4) -179.9892 estimate D2E/DX2 ! ! D32 D(9,6,7,10) 0.0203 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.094739 1.225121 0.000000 2 6 0 1.376869 2.448987 0.000370 3 1 0 4.063812 0.300156 -0.000243 4 6 0 3.516466 1.254664 -0.000263 5 6 0 2.099619 3.673713 0.000485 6 6 0 3.472480 3.673781 0.000212 7 6 0 4.188492 2.451889 -0.000247 8 1 0 1.535163 4.618254 0.000745 9 1 0 4.033172 4.620112 0.000034 10 1 0 5.288120 2.478354 -0.000429 11 6 0 0.021958 2.420988 0.000517 12 1 0 -0.535694 3.334183 0.000268 13 1 0 -0.491925 1.482466 0.000883 14 6 0 1.406720 0.057561 0.000000 15 1 0 1.929758 -0.875890 -0.000249 16 1 0 0.336784 0.069203 0.000250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418868 0.000000 3 H 2.175502 3.440514 0.000000 4 C 1.422034 2.450364 1.100306 0.000000 5 C 2.448597 1.422083 3.903709 2.803436 0.000000 6 C 2.809645 2.427284 3.425058 2.419517 1.372861 7 C 2.426677 2.811625 2.155342 1.372941 2.419968 8 H 3.438965 2.175035 5.004002 3.903755 1.100349 9 H 3.909410 3.430704 4.320065 3.404883 2.152742 10 H 3.430492 3.911361 2.498695 2.153178 3.405205 11 C 2.393015 1.355200 4.564484 3.684006 2.426107 12 H 3.371545 2.107479 5.510061 4.554602 2.657095 13 H 2.599434 2.103938 4.706655 4.014859 3.393768 14 C 1.355200 2.391613 2.668143 2.425713 3.681938 15 H 2.107479 3.370534 2.436651 2.656483 4.552773 16 H 2.103938 2.597143 3.734177 3.393479 4.012491 6 7 8 9 10 6 C 0.000000 7 C 1.416225 0.000000 8 H 2.155279 3.425389 0.000000 9 H 1.099963 2.173779 2.498010 0.000000 10 H 2.173843 1.099946 4.320169 2.482342 0.000000 11 C 3.670911 4.166648 2.667914 4.574492 5.266474 12 H 4.022535 4.805869 2.436655 4.746383 5.886361 13 H 4.529721 4.779758 3.733932 5.506480 5.865212 14 C 4.164662 3.670295 4.562502 5.264516 4.574440 15 H 4.804113 4.021939 5.508296 5.884759 4.746530 16 H 4.777612 4.529112 4.704251 5.862940 5.506337 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 2.739226 3.809098 2.373860 0.000000 15 H 3.809083 4.878849 3.380296 1.070000 0.000000 16 H 2.372764 3.379543 1.638314 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578186 0.709986 0.000030 2 6 0 -0.581137 -0.708878 -0.000031 3 1 0 0.656016 2.501509 -0.000216 4 6 0 0.664535 1.401237 0.000042 5 6 0 0.660487 -1.402197 -0.000097 6 6 0 1.846146 -0.710127 -0.000070 7 6 0 1.848488 0.706096 0.000081 8 1 0 0.649204 -2.502488 -0.000117 9 1 0 2.807462 -1.244721 0.000146 10 1 0 2.811487 1.237618 0.000070 11 6 0 -1.765375 -1.367777 0.000061 12 1 0 -1.786585 -2.437566 0.000544 13 1 0 -2.682329 -0.816328 -0.000350 14 6 0 -1.760995 1.371445 -0.000017 15 1 0 -1.779891 2.441279 0.000001 16 1 0 -2.679140 0.821982 -0.000073 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4767601 2.3756001 1.4112924 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 188.7063405328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.102454886723 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0041 ********************************************************************** 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 -- -1.11428 -1.02668 -0.98960 -0.88734 -0.85052 Alpha occ. eigenvalues -- -0.77104 -0.71317 -0.62913 -0.61397 -0.57869 Alpha occ. eigenvalues -- -0.52163 -0.52142 -0.50027 -0.49702 -0.49668 Alpha occ. eigenvalues -- -0.44197 -0.43235 -0.39656 -0.39259 -0.30551 Alpha virt. eigenvalues -- -0.03550 0.03894 0.03957 0.10109 0.15031 Alpha virt. eigenvalues -- 0.15166 0.17316 0.17805 0.18821 0.19557 Alpha virt. eigenvalues -- 0.19715 0.21121 0.21506 0.21778 0.22144 Alpha virt. eigenvalues -- 0.22238 0.22602 0.23158 0.23437 0.24900 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.957796 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957560 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846973 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167461 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.167716 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138162 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.138255 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847026 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852566 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852526 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.350981 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845881 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.840173 0.000000 0.000000 0.000000 14 C 0.000000 4.350808 0.000000 0.000000 15 H 0.000000 0.000000 0.845947 0.000000 16 H 0.000000 0.000000 0.000000 0.840169 Mulliken charges: 1 1 C 0.042204 2 C 0.042440 3 H 0.153027 4 C -0.167461 5 C -0.167716 6 C -0.138162 7 C -0.138255 8 H 0.152974 9 H 0.147434 10 H 0.147474 11 C -0.350981 12 H 0.154119 13 H 0.159827 14 C -0.350808 15 H 0.154053 16 H 0.159831 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042204 2 C 0.042440 4 C -0.014434 5 C -0.014742 6 C 0.009272 7 C 0.009219 11 C -0.037035 14 C -0.036924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3630 Y= 0.0008 Z= -0.0001 Tot= 0.3630 N-N= 1.887063405328D+02 E-N=-3.269324656663D+02 KE=-2.491445745790D+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 -0.007908242 -0.051369716 0.000009458 2 6 -0.048210846 0.018423248 0.000006868 3 1 -0.002255451 0.004748251 -0.000011920 4 6 0.050204119 0.014589248 0.000005950 5 6 0.037052555 0.036774807 -0.000009150 6 6 -0.029775297 0.030435086 -0.000021113 7 6 0.011875235 -0.040880581 0.000006501 8 1 0.003077381 -0.004246643 0.000001645 9 1 -0.002491059 -0.004569686 0.000013737 10 1 -0.005225726 0.000038312 -0.000001663 11 6 0.008353204 0.014942711 0.000002999 12 1 -0.008584673 -0.000043659 0.000011863 13 1 -0.012497208 -0.000425354 -0.000008019 14 6 0.017135276 -0.000220074 -0.000005809 15 1 -0.004250282 -0.007479805 -0.000000955 16 1 -0.006498987 -0.010716147 -0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.051369716 RMS 0.018031327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075583413 RMS 0.014105533 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 --- 0.01822 0.01952 0.02015 0.02113 0.02129 Eigenvalues --- 0.02133 0.02160 0.02214 0.02310 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22469 0.24478 0.25000 Eigenvalues --- 0.25000 0.33644 0.33648 0.33686 0.33688 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39663 Eigenvalues --- 0.39893 0.42286 0.42859 0.48523 0.49843 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.59300475D-02 EMin= 1.82183777D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.12171741 RMS(Int)= 0.00381573 Iteration 2 RMS(Cart)= 0.00521321 RMS(Int)= 0.00017941 Iteration 3 RMS(Cart)= 0.00001979 RMS(Int)= 0.00017917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68127 0.07558 0.00000 0.16299 0.16335 2.84463 R2 2.68725 0.03957 0.00000 0.08600 0.08618 2.77343 R3 2.56096 0.01262 0.00000 0.02114 0.02114 2.58210 R4 2.68735 0.03964 0.00000 0.08617 0.08633 2.77368 R5 2.56096 0.01243 0.00000 0.02081 0.02081 2.58177 R6 2.07928 -0.00524 0.00000 -0.01356 -0.01356 2.06572 R7 2.59448 -0.01715 0.00000 -0.03295 -0.03314 2.56134 R8 2.59433 -0.01715 0.00000 -0.03295 -0.03314 2.56119 R9 2.07936 -0.00522 0.00000 -0.01351 -0.01351 2.06584 R10 2.67628 0.03001 0.00000 0.05658 0.05622 2.73250 R11 2.07863 -0.00520 0.00000 -0.01344 -0.01344 2.06519 R12 2.07860 -0.00522 0.00000 -0.01350 -0.01350 2.06510 R13 2.02201 0.00444 0.00000 0.01047 0.01047 2.03248 R14 2.02201 0.00638 0.00000 0.01504 0.01504 2.03705 R15 2.02201 0.00445 0.00000 0.01050 0.01050 2.03250 R16 2.02201 0.00638 0.00000 0.01506 0.01506 2.03707 A1 2.08050 -0.01469 0.00000 -0.03714 -0.03656 2.04394 A2 2.07862 0.02982 0.00000 0.09430 0.09400 2.17262 A3 2.12407 -0.01513 0.00000 -0.05716 -0.05745 2.06663 A4 2.07798 -0.01422 0.00000 -0.03553 -0.03496 2.04303 A5 2.08061 0.02942 0.00000 0.09293 0.09265 2.17326 A6 2.12459 -0.01520 0.00000 -0.05741 -0.05769 2.06690 A7 2.07068 -0.00310 0.00000 -0.01033 -0.01032 2.06036 A8 2.10307 0.00703 0.00000 0.02479 0.02478 2.12785 A9 2.10944 -0.00394 0.00000 -0.01447 -0.01446 2.09498 A10 2.10398 0.00687 0.00000 0.02423 0.02420 2.12817 A11 2.06981 -0.00295 0.00000 -0.00975 -0.00973 2.06008 A12 2.10940 -0.00392 0.00000 -0.01448 -0.01447 2.09493 A13 2.10080 0.00743 0.00000 0.01157 0.01101 2.11181 A14 2.10573 -0.00352 0.00000 -0.00484 -0.00456 2.10117 A15 2.07666 -0.00391 0.00000 -0.00674 -0.00646 2.07020 A16 2.10005 0.00757 0.00000 0.01207 0.01152 2.11157 A17 2.10635 -0.00362 0.00000 -0.00520 -0.00492 2.10143 A18 2.07679 -0.00396 0.00000 -0.00687 -0.00660 2.07019 A19 2.09836 0.00266 0.00000 0.01306 0.01306 2.11142 A20 2.09241 0.00955 0.00000 0.04694 0.04694 2.13936 A21 2.09241 -0.01220 0.00000 -0.06000 -0.06000 2.03241 A22 2.09836 0.00266 0.00000 0.01306 0.01306 2.11142 A23 2.09241 0.00958 0.00000 0.04708 0.04708 2.13950 A24 2.09241 -0.01223 0.00000 -0.06015 -0.06015 2.03227 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D2 3.14150 0.00000 0.00000 0.00003 0.00003 3.14153 D3 3.14150 0.00000 0.00000 0.00006 0.00006 3.14156 D4 -0.00017 0.00000 0.00000 0.00006 0.00006 -0.00010 D5 3.14128 0.00001 0.00000 0.00010 0.00009 3.14137 D6 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D7 -0.00024 0.00000 0.00000 0.00005 0.00005 -0.00018 D8 -3.14158 0.00000 0.00000 -0.00004 -0.00003 3.14157 D9 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D10 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D11 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D12 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D13 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D14 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D15 -3.14149 0.00000 0.00000 -0.00001 -0.00001 -3.14150 D16 0.00005 0.00000 0.00000 0.00003 0.00003 0.00008 D17 -3.14102 -0.00001 0.00000 -0.00015 -0.00015 -3.14117 D18 0.00057 -0.00001 0.00000 -0.00013 -0.00013 0.00044 D19 0.00049 -0.00001 0.00000 -0.00014 -0.00014 0.00035 D20 -3.14110 -0.00001 0.00000 -0.00012 -0.00012 -3.14122 D21 0.00015 0.00000 0.00000 -0.00006 -0.00006 0.00009 D22 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D23 -3.14120 -0.00001 0.00000 -0.00015 -0.00015 -3.14134 D24 0.00023 0.00000 0.00000 -0.00007 -0.00007 0.00016 D25 0.00005 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D26 3.14131 0.00001 0.00000 0.00011 0.00011 3.14142 D27 -3.14149 -0.00001 0.00000 -0.00009 -0.00009 -3.14158 D28 -0.00023 0.00000 0.00000 0.00007 0.00007 -0.00016 D29 -0.00014 0.00000 0.00000 0.00008 0.00008 -0.00006 D30 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14156 D31 -3.14140 -0.00001 0.00000 -0.00008 -0.00008 -3.14148 D32 0.00035 -0.00001 0.00000 -0.00015 -0.00015 0.00020 Item Value Threshold Converged? Maximum Force 0.075583 0.000450 NO RMS Force 0.014106 0.000300 NO Maximum Displacement 0.537442 0.001800 NO RMS Displacement 0.123545 0.001200 NO Predicted change in Energy=-1.954130D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.070821 1.161000 0.000025 2 6 0 1.309909 2.459836 0.000377 3 1 0 4.104061 0.310324 -0.000267 4 6 0 3.536090 1.244319 -0.000225 5 6 0 2.100260 3.696641 0.000434 6 6 0 3.455499 3.681401 0.000151 7 6 0 4.186203 2.433636 -0.000218 8 1 0 1.563829 4.649176 0.000701 9 1 0 4.018889 4.617837 0.000035 10 1 0 5.278503 2.466833 -0.000403 11 6 0 -0.052713 2.558826 0.000568 12 1 0 -0.537989 3.518666 0.000432 13 1 0 -0.697399 1.694893 0.000877 14 6 0 1.490024 -0.075806 -0.000030 15 1 0 2.089443 -0.968842 -0.000291 16 1 0 0.421105 -0.215199 0.000165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505311 0.000000 3 H 2.204023 3.525292 0.000000 4 C 1.467636 2.536408 1.093132 0.000000 5 C 2.535812 1.467768 3.934763 2.841741 0.000000 6 C 2.875718 2.468963 3.432898 2.438414 1.355325 7 C 2.468693 2.876414 2.124900 1.355405 2.438512 8 H 3.524828 2.204016 5.027764 3.934827 1.093198 9 H 3.967959 3.463459 4.308355 3.407891 2.128319 10 H 3.463297 3.968601 2.455574 2.128508 3.407882 11 C 2.542305 1.366213 4.725942 3.821967 2.435142 12 H 3.516316 2.129753 5.642880 4.665916 2.644245 13 H 2.819234 2.148120 4.997104 4.257399 3.440042 14 C 1.366387 2.542031 2.642402 2.434978 3.821485 15 H 2.129923 3.516178 2.386410 2.644025 4.665496 16 H 2.148368 2.818827 3.720261 3.439960 4.257001 6 7 8 9 10 6 C 0.000000 7 C 1.445975 0.000000 8 H 2.124855 3.432996 0.000000 9 H 1.092850 2.190600 2.455260 0.000000 10 H 2.190552 1.092804 4.308298 2.492679 0.000000 11 C 3.683440 4.240765 2.642494 4.562617 5.332010 12 H 3.996803 4.847194 2.386565 4.687571 5.910832 13 H 4.603561 4.939161 3.720341 5.548601 6.025554 14 C 4.240247 3.683298 4.725559 5.331552 4.562630 15 H 4.846738 3.996657 5.642553 5.910478 4.687640 16 H 4.938729 4.603509 4.996796 6.025139 5.548659 11 12 13 14 15 11 C 0.000000 12 H 1.075540 0.000000 13 H 1.077961 1.830727 0.000000 14 C 3.053084 4.127114 2.814284 0.000000 15 H 4.127139 5.200109 3.855123 1.075554 0.000000 16 H 2.814199 3.855076 2.213482 1.077969 1.830663 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623423 0.752828 0.000013 2 6 0 -0.624494 -0.752482 -0.000030 3 1 0 0.702178 2.513651 -0.000172 4 6 0 0.683455 1.420680 0.000012 5 6 0 0.682161 -1.421061 -0.000063 6 6 0 1.844302 -0.723684 -0.000023 7 6 0 1.845081 0.722291 0.000047 8 1 0 0.700024 -2.514113 -0.000107 9 1 0 2.803397 -1.247572 0.000116 10 1 0 2.804709 1.245107 0.000042 11 6 0 -1.750724 -1.525879 0.000036 12 1 0 -1.685016 -2.599410 0.000387 13 1 0 -2.743388 -1.105620 -0.000274 14 6 0 -1.749192 1.527205 0.000006 15 1 0 -1.682644 2.600699 0.000041 16 1 0 -2.742252 1.107862 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1102898 2.3683912 1.3445541 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 186.0633235772 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Xylylene Opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000420 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.901854949479E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0036 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 -0.017993898 -0.012253239 0.000013345 2 6 -0.019086422 -0.009603023 -0.000003126 3 1 -0.003048654 0.000386327 -0.000007297 4 6 0.006289252 0.009487048 0.000008983 5 6 0.011160006 0.000860449 -0.000007944 6 6 -0.009924509 0.007512248 -0.000014863 7 6 0.001629390 -0.012381948 0.000005598 8 1 -0.001137068 -0.002862481 0.000000407 9 1 0.000850604 -0.002555508 0.000007300 10 1 -0.001801713 0.001976624 -0.000000516 11 6 0.031082435 -0.008182190 -0.000001834 12 1 -0.003737873 -0.000736958 0.000008689 13 1 -0.001094646 0.001900188 -0.000008995 14 6 0.008151034 0.031202554 0.000000913 15 1 -0.002471960 -0.002885065 -0.000000190 16 1 0.001134021 -0.001865025 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.031202554 RMS 0.008709597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026839823 RMS 0.005732488 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= -1.23D-02 DEPred=-1.95D-02 R= 6.28D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9997D-01 Trust test= 6.28D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01822 0.01961 0.02015 0.02124 0.02128 Eigenvalues --- 0.02140 0.02160 0.02210 0.02311 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.15349 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16166 0.22000 0.22352 0.24439 0.25000 Eigenvalues --- 0.27258 0.33334 0.33646 0.33669 0.33687 Eigenvalues --- 0.37075 0.37230 0.37230 0.37245 0.39027 Eigenvalues --- 0.39935 0.41251 0.44150 0.48618 0.49815 Eigenvalues --- 0.53930 0.70272 RFO step: Lambda=-2.98659776D-03 EMin= 1.82183364D-02 Quartic linear search produced a step of -0.18850. Iteration 1 RMS(Cart)= 0.03336797 RMS(Int)= 0.00037149 Iteration 2 RMS(Cart)= 0.00041061 RMS(Int)= 0.00003215 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84463 -0.02024 -0.03079 0.00162 -0.02924 2.81539 R2 2.77343 0.00107 -0.01624 0.02305 0.00677 2.78020 R3 2.58210 -0.02684 -0.00399 -0.03468 -0.03867 2.54343 R4 2.77368 0.00101 -0.01627 0.02299 0.00669 2.78036 R5 2.58177 -0.02669 -0.00392 -0.03454 -0.03846 2.54330 R6 2.06572 -0.00191 0.00256 -0.00783 -0.00527 2.06045 R7 2.56134 -0.00696 0.00625 -0.01917 -0.01289 2.54845 R8 2.56119 -0.00690 0.00625 -0.01907 -0.01279 2.54840 R9 2.06584 -0.00194 0.00255 -0.00787 -0.00533 2.06052 R10 2.73250 0.00434 -0.01060 0.02321 0.01268 2.74518 R11 2.06519 -0.00175 0.00253 -0.00741 -0.00488 2.06031 R12 2.06510 -0.00174 0.00254 -0.00740 -0.00485 2.06025 R13 2.03248 0.00103 -0.00197 0.00479 0.00281 2.03529 R14 2.03705 -0.00087 -0.00284 0.00181 -0.00103 2.03602 R15 2.03250 0.00102 -0.00198 0.00477 0.00279 2.03529 R16 2.03707 -0.00088 -0.00284 0.00178 -0.00106 2.03601 A1 2.04394 0.00158 0.00689 -0.00550 0.00129 2.04522 A2 2.17262 -0.00903 -0.01772 -0.00667 -0.02433 2.14829 A3 2.06663 0.00745 0.01083 0.01217 0.02305 2.08967 A4 2.04303 0.00171 0.00659 -0.00471 0.00178 2.04480 A5 2.17326 -0.00911 -0.01746 -0.00724 -0.02465 2.14861 A6 2.06690 0.00740 0.01087 0.01195 0.02288 2.08978 A7 2.06036 -0.00263 0.00195 -0.01529 -0.01335 2.04701 A8 2.12785 0.00029 -0.00467 0.00666 0.00199 2.12984 A9 2.09498 0.00234 0.00273 0.00863 0.01135 2.10633 A10 2.12817 0.00023 -0.00456 0.00635 0.00180 2.12997 A11 2.06008 -0.00259 0.00183 -0.01504 -0.01320 2.04687 A12 2.09493 0.00236 0.00273 0.00868 0.01141 2.10634 A13 2.11181 -0.00192 -0.00208 -0.00152 -0.00350 2.10832 A14 2.10117 0.00308 0.00086 0.01145 0.01226 2.11343 A15 2.07020 -0.00115 0.00122 -0.00993 -0.00876 2.06144 A16 2.11157 -0.00189 -0.00217 -0.00128 -0.00336 2.10821 A17 2.10143 0.00304 0.00093 0.01123 0.01211 2.11354 A18 2.07019 -0.00115 0.00124 -0.00995 -0.00875 2.06143 A19 2.11142 0.00360 -0.00246 0.02041 0.01794 2.12936 A20 2.13936 0.00025 -0.00885 0.01016 0.00131 2.14066 A21 2.03241 -0.00385 0.01131 -0.03056 -0.01925 2.01316 A22 2.11142 0.00360 -0.00246 0.02041 0.01795 2.12937 A23 2.13950 0.00023 -0.00888 0.01009 0.00122 2.14071 A24 2.03227 -0.00384 0.01134 -0.03050 -0.01917 2.01310 D1 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D2 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D3 3.14156 0.00000 -0.00001 0.00005 0.00004 3.14159 D4 -0.00010 0.00000 -0.00001 0.00005 0.00004 -0.00006 D5 3.14137 0.00000 -0.00002 0.00008 0.00006 3.14143 D6 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D7 -0.00018 0.00000 -0.00001 0.00006 0.00005 -0.00014 D8 3.14157 0.00000 0.00001 -0.00002 -0.00002 3.14155 D9 3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D10 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 D11 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00004 D12 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 D13 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D14 -3.14158 0.00000 -0.00001 0.00001 0.00001 -3.14157 D15 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D16 0.00008 0.00000 -0.00001 0.00001 0.00000 0.00008 D17 -3.14117 -0.00001 0.00003 -0.00015 -0.00013 -3.14130 D18 0.00044 -0.00001 0.00002 -0.00018 -0.00015 0.00029 D19 0.00035 -0.00001 0.00003 -0.00015 -0.00012 0.00023 D20 -3.14122 -0.00001 0.00002 -0.00017 -0.00015 -3.14137 D21 0.00009 0.00000 0.00001 -0.00004 -0.00003 0.00006 D22 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D23 -3.14134 0.00000 0.00003 -0.00012 -0.00009 -3.14143 D24 0.00016 0.00000 0.00001 -0.00007 -0.00005 0.00010 D25 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00002 D26 3.14142 0.00000 -0.00002 0.00008 0.00006 3.14148 D27 -3.14158 0.00000 0.00002 -0.00005 -0.00003 3.14157 D28 -0.00016 0.00000 -0.00001 0.00006 0.00005 -0.00011 D29 -0.00006 0.00000 -0.00002 0.00005 0.00004 -0.00002 D30 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14155 D31 -3.14148 0.00000 0.00001 -0.00006 -0.00004 -3.14152 D32 0.00020 0.00000 0.00003 -0.00011 -0.00008 0.00012 Item Value Threshold Converged? Maximum Force 0.026840 0.000450 NO RMS Force 0.005732 0.000300 NO Maximum Displacement 0.127922 0.001800 NO RMS Displacement 0.033364 0.001200 NO Predicted change in Energy=-2.049304D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.072442 1.170846 0.000043 2 6 0 1.319534 2.456440 0.000374 3 1 0 4.094104 0.312393 -0.000290 4 6 0 3.541408 1.252270 -0.000200 5 6 0 2.109764 3.697519 0.000402 6 6 0 3.458280 3.686983 0.000119 7 6 0 4.192293 2.433380 -0.000201 8 1 0 1.560678 4.639555 0.000661 9 1 0 4.028566 4.616210 0.000041 10 1 0 5.281697 2.475965 -0.000385 11 6 0 -0.024774 2.521027 0.000571 12 1 0 -0.551078 3.460706 0.000541 13 1 0 -0.648927 1.642814 0.000764 14 6 0 1.470697 -0.033073 -0.000014 15 1 0 2.032469 -0.951988 -0.000268 16 1 0 0.399383 -0.147506 0.000174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489840 0.000000 3 H 2.196374 3.506448 0.000000 4 C 1.471221 2.527202 1.090341 0.000000 5 C 2.526948 1.471306 3.923861 2.833522 0.000000 6 C 2.872541 2.467483 3.433968 2.436132 1.348557 7 C 2.467339 2.872852 2.123259 1.348582 2.436181 8 H 3.506257 2.196393 5.014238 3.923900 1.090379 9 H 3.961938 3.464601 4.304317 3.399032 2.127392 10 H 3.464484 3.962212 2.468081 2.127448 3.399023 11 C 2.494254 1.345859 4.673673 3.785155 2.437290 12 H 3.482285 2.123143 5.611558 4.650336 2.671359 13 H 2.761993 2.129983 4.926090 4.208495 3.439795 14 C 1.345927 2.494098 2.646056 2.437202 3.784933 15 H 2.123211 3.482192 2.418470 2.671264 4.650150 16 H 2.130066 2.761741 3.723234 3.439723 4.208280 6 7 8 9 10 6 C 0.000000 7 C 1.452686 0.000000 8 H 2.123272 3.434037 0.000000 9 H 1.090270 2.188962 2.467998 0.000000 10 H 2.188931 1.090236 4.304313 2.480119 0.000000 11 C 3.673026 4.217978 2.646095 4.562823 5.306663 12 H 4.015738 4.853346 2.418511 4.723169 5.915317 13 H 4.587786 4.905345 3.723280 5.542565 5.988860 14 C 4.217737 3.672939 4.673494 5.306461 4.562783 15 H 4.853143 4.015664 5.611412 5.915170 4.723171 16 H 4.905116 4.587717 4.925907 5.988653 5.542526 11 12 13 14 15 11 C 0.000000 12 H 1.077029 0.000000 13 H 1.077416 1.820523 0.000000 14 C 2.959706 4.036590 2.702110 0.000000 15 H 4.036594 5.113373 3.731338 1.077030 0.000000 16 H 2.702032 3.731295 2.074656 1.077408 1.820484 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.621746 0.744998 0.000003 2 6 0 -0.622222 -0.744841 -0.000031 3 1 0 0.689494 2.507016 -0.000132 4 6 0 0.687199 1.416678 -0.000004 5 6 0 0.686652 -1.416844 -0.000041 6 6 0 1.845194 -0.726634 0.000000 7 6 0 1.845520 0.726052 0.000030 8 1 0 0.688563 -2.507222 -0.000084 9 1 0 2.806729 -1.240578 0.000095 10 1 0 2.807260 1.239541 0.000027 11 6 0 -1.749831 -1.479576 0.000020 12 1 0 -1.729448 -2.556412 0.000262 13 1 0 -2.732091 -1.036868 -0.000173 14 6 0 -1.749176 1.480130 0.000015 15 1 0 -1.728459 2.556961 0.000052 16 1 0 -2.731593 1.037788 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2021377 2.3652579 1.3603994 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 186.7045084234 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Xylylene Opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000123 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.876705410015E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-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 -0.001747353 -0.000177079 0.000008423 2 6 -0.000823529 -0.001377061 -0.000003919 3 1 -0.001433280 -0.000597618 -0.000004632 4 6 0.002098922 0.002462506 0.000005303 5 6 0.003091626 0.000624069 -0.000003451 6 6 -0.002259447 0.003575456 -0.000009150 7 6 0.001983733 -0.003729073 0.000003109 8 1 -0.001209096 -0.000969136 -0.000000086 9 1 0.000927069 -0.001173850 0.000004220 10 1 -0.000557031 0.001377711 -0.000000308 11 6 0.006183425 -0.001270319 0.000000055 12 1 -0.003068525 -0.000321419 0.000006394 13 1 -0.002581790 0.000557099 -0.000004911 14 6 0.001954565 0.006051514 -0.000000850 15 1 -0.001780471 -0.002514704 0.000000039 16 1 -0.000778818 -0.002518097 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.006183425 RMS 0.001959437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003570114 RMS 0.001121406 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.51D-03 DEPred=-2.05D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 9.63D-02 DXNew= 8.4853D-01 2.8883D-01 Trust test= 1.23D+00 RLast= 9.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01822 0.01960 0.02017 0.02124 0.02133 Eigenvalues --- 0.02141 0.02164 0.02212 0.02313 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.12685 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16109 0.22000 0.22361 0.24447 0.25000 Eigenvalues --- 0.25621 0.33545 0.33646 0.33669 0.33687 Eigenvalues --- 0.36829 0.37230 0.37230 0.37252 0.39922 Eigenvalues --- 0.40593 0.40898 0.44272 0.48603 0.49865 Eigenvalues --- 0.53930 0.70090 RFO step: Lambda=-4.42760505D-04 EMin= 1.82173097D-02 Quartic linear search produced a step of 0.18727. Iteration 1 RMS(Cart)= 0.01211655 RMS(Int)= 0.00011883 Iteration 2 RMS(Cart)= 0.00012300 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81539 -0.00259 -0.00548 -0.00022 -0.00570 2.80969 R2 2.78020 0.00108 0.00127 0.00422 0.00549 2.78569 R3 2.54343 -0.00064 -0.00724 0.00377 -0.00348 2.53996 R4 2.78036 0.00104 0.00125 0.00412 0.00537 2.78573 R5 2.54330 -0.00058 -0.00720 0.00387 -0.00334 2.53997 R6 2.06045 -0.00021 -0.00099 -0.00039 -0.00138 2.05907 R7 2.54845 -0.00026 -0.00241 0.00022 -0.00220 2.54625 R8 2.54840 -0.00025 -0.00240 0.00023 -0.00216 2.54624 R9 2.06052 -0.00023 -0.00100 -0.00044 -0.00144 2.05908 R10 2.74518 0.00216 0.00237 0.00630 0.00868 2.75386 R11 2.06031 -0.00052 -0.00091 -0.00154 -0.00245 2.05786 R12 2.06025 -0.00050 -0.00091 -0.00150 -0.00241 2.05784 R13 2.03529 0.00122 0.00053 0.00389 0.00441 2.03970 R14 2.03602 0.00104 -0.00019 0.00389 0.00370 2.03972 R15 2.03529 0.00122 0.00052 0.00388 0.00441 2.03970 R16 2.03601 0.00104 -0.00020 0.00390 0.00370 2.03970 A1 2.04522 0.00015 0.00024 -0.00096 -0.00072 2.04451 A2 2.14829 -0.00176 -0.00456 -0.00337 -0.00792 2.14036 A3 2.08967 0.00161 0.00432 0.00432 0.00864 2.09831 A4 2.04480 0.00022 0.00033 -0.00068 -0.00034 2.04446 A5 2.14861 -0.00180 -0.00462 -0.00356 -0.00818 2.14042 A6 2.08978 0.00159 0.00428 0.00424 0.00852 2.09830 A7 2.04701 -0.00179 -0.00250 -0.01150 -0.01400 2.03301 A8 2.12984 0.00042 0.00037 0.00246 0.00283 2.13267 A9 2.10633 0.00138 0.00213 0.00905 0.01117 2.11751 A10 2.12997 0.00040 0.00034 0.00237 0.00271 2.13268 A11 2.04687 -0.00178 -0.00247 -0.01142 -0.01389 2.03298 A12 2.10634 0.00138 0.00214 0.00905 0.01119 2.11753 A13 2.10832 -0.00060 -0.00065 -0.00163 -0.00228 2.10603 A14 2.11343 0.00175 0.00230 0.01032 0.01261 2.12605 A15 2.06144 -0.00115 -0.00164 -0.00869 -0.01033 2.05111 A16 2.10821 -0.00059 -0.00063 -0.00157 -0.00220 2.10602 A17 2.11354 0.00173 0.00227 0.01025 0.01252 2.12606 A18 2.06143 -0.00115 -0.00164 -0.00869 -0.01033 2.05111 A19 2.12936 0.00220 0.00336 0.01422 0.01758 2.14694 A20 2.14066 0.00137 0.00025 0.01052 0.01077 2.15143 A21 2.01316 -0.00357 -0.00361 -0.02474 -0.02835 1.98482 A22 2.12937 0.00220 0.00336 0.01421 0.01757 2.14694 A23 2.14071 0.00137 0.00023 0.01049 0.01072 2.15143 A24 2.01310 -0.00356 -0.00359 -0.02470 -0.02829 1.98481 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D2 3.14155 0.00000 0.00000 0.00003 0.00004 3.14159 D3 3.14159 0.00000 0.00001 0.00003 0.00004 -3.14156 D4 -0.00006 0.00000 0.00001 0.00007 0.00007 0.00001 D5 3.14143 0.00000 0.00001 0.00009 0.00010 3.14154 D6 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D7 -0.00014 0.00000 0.00001 0.00006 0.00006 -0.00007 D8 3.14155 0.00000 0.00000 -0.00002 -0.00002 3.14153 D9 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14156 D10 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D11 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 D12 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D13 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 D14 -3.14157 0.00000 0.00000 0.00002 0.00002 -3.14156 D15 -3.14151 0.00000 0.00000 -0.00003 -0.00003 -3.14154 D16 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D17 -3.14130 -0.00001 -0.00002 -0.00019 -0.00021 -3.14151 D18 0.00029 0.00000 -0.00003 -0.00015 -0.00018 0.00011 D19 0.00023 0.00000 -0.00002 -0.00015 -0.00017 0.00006 D20 -3.14137 0.00000 -0.00003 -0.00012 -0.00014 -3.14151 D21 0.00006 0.00000 -0.00001 -0.00003 -0.00004 0.00002 D22 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D23 -3.14143 0.00000 -0.00002 -0.00011 -0.00013 -3.14156 D24 0.00010 0.00000 -0.00001 -0.00006 -0.00007 0.00003 D25 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00005 D26 3.14148 0.00000 0.00001 0.00007 0.00009 3.14157 D27 3.14157 0.00000 -0.00001 -0.00003 -0.00004 3.14153 D28 -0.00011 0.00000 0.00001 0.00006 0.00007 -0.00004 D29 -0.00002 0.00000 0.00001 0.00004 0.00004 0.00002 D30 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D31 -3.14152 0.00000 -0.00001 -0.00006 -0.00006 -3.14159 D32 0.00012 0.00000 -0.00001 -0.00010 -0.00011 0.00001 Item Value Threshold Converged? Maximum Force 0.003570 0.000450 NO RMS Force 0.001121 0.000300 NO Maximum Displacement 0.052398 0.001800 NO RMS Displacement 0.012145 0.001200 NO Predicted change in Energy=-3.069212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.076095 1.174689 0.000065 2 6 0 1.324860 2.457769 0.000352 3 1 0 4.087598 0.310585 -0.000322 4 6 0 3.547911 1.257155 -0.000167 5 6 0 2.117185 3.700882 0.000353 6 6 0 3.464577 3.693384 0.000079 7 6 0 4.200866 2.435793 -0.000175 8 1 0 1.555885 4.634803 0.000600 9 1 0 4.043775 4.615551 0.000057 10 1 0 5.288503 2.489523 -0.000361 11 6 0 -0.018161 2.511441 0.000575 12 1 0 -0.569581 3.439323 0.000708 13 1 0 -0.645821 1.633324 0.000658 14 6 0 1.465524 -0.022714 -0.000006 15 1 0 2.004741 -0.957737 -0.000239 16 1 0 0.392576 -0.140229 0.000156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486825 0.000000 3 H 2.189252 3.499018 0.000000 4 C 1.474125 2.526546 1.089613 0.000000 5 C 2.526527 1.474147 3.921306 2.831745 0.000000 6 C 2.876058 2.470857 3.439693 2.437655 1.347413 7 C 2.470837 2.876090 2.128224 1.347419 2.437658 8 H 3.499000 2.189257 5.010831 3.921310 1.089618 9 H 3.963748 3.471098 4.305189 3.394806 2.132690 10 H 3.471074 3.963770 2.487959 2.132695 3.394797 11 C 2.484515 1.344093 4.658436 3.780226 2.444273 12 H 3.482551 2.133624 5.610554 4.660000 2.699467 13 H 2.760284 2.136186 4.914763 4.210569 3.450941 14 C 1.344088 2.484469 2.643173 2.444259 3.780189 15 H 2.133620 3.482517 2.438634 2.699467 4.659976 16 H 2.136175 2.760208 3.722422 3.450916 4.210511 6 7 8 9 10 6 C 0.000000 7 C 1.457278 0.000000 8 H 2.128232 3.439705 0.000000 9 H 1.088973 2.185412 2.487964 0.000000 10 H 2.185404 1.088963 4.305190 2.463604 0.000000 11 C 3.677833 4.219705 2.643158 4.574560 5.306709 12 H 4.042150 4.874857 2.438601 4.760941 5.934582 13 H 4.597740 4.912670 3.722416 5.557516 5.995771 14 C 4.219669 3.677819 4.658394 5.306683 4.574549 15 H 4.874839 4.042154 5.610524 5.934577 4.760955 16 H 4.912615 4.597713 4.914694 5.995723 5.557490 11 12 13 14 15 11 C 0.000000 12 H 1.079365 0.000000 13 H 1.079373 1.807607 0.000000 14 C 2.936540 4.015888 2.683326 0.000000 15 H 4.015885 5.095221 3.706626 1.079362 0.000000 16 H 2.683293 3.706607 2.055178 1.079365 1.807595 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620829 0.743433 -0.000011 2 6 0 -0.620896 -0.743392 -0.000017 3 1 0 0.678513 2.505402 -0.000076 4 6 0 0.690997 1.415860 -0.000025 5 6 0 0.690920 -1.415884 -0.000011 6 6 0 1.849917 -0.728683 0.000027 7 6 0 1.849964 0.728595 0.000005 8 1 0 0.678362 -2.505430 -0.000051 9 1 0 2.815658 -1.231879 0.000056 10 1 0 2.815728 1.231725 0.000008 11 6 0 -1.752793 -1.468234 0.000000 12 1 0 -1.759875 -2.547576 0.000072 13 1 0 -2.738100 -1.027536 -0.000076 14 6 0 -1.752699 1.468306 0.000027 15 1 0 -1.759755 2.547645 0.000057 16 1 0 -2.738013 1.027642 0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2234998 2.3528042 1.3600879 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 186.6780423917 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Xylylene Opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000078 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873246472681E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-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 0.000877912 -0.000165487 0.000001053 2 6 0.000293725 0.000864341 -0.000001195 3 1 -0.000205359 -0.000305946 -0.000000792 4 6 -0.000278567 0.000558629 0.000001065 5 6 0.000333621 -0.000523342 -0.000000792 6 6 -0.000888713 0.000399954 0.000001125 7 6 -0.000093968 -0.000974004 -0.000001192 8 1 -0.000364497 -0.000030741 -0.000001131 9 1 0.000195440 -0.000283135 0.000000292 10 1 -0.000146966 0.000308437 0.000000259 11 6 0.001568687 0.000550164 0.000002044 12 1 -0.000719737 -0.000418630 0.000001330 13 1 -0.000909906 0.000293588 -0.000002065 14 6 0.001248660 0.001088519 -0.000000379 15 1 -0.000716235 -0.000424431 0.000000513 16 1 -0.000194098 -0.000937914 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001568687 RMS 0.000531187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001185539 RMS 0.000367411 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.46D-04 DEPred=-3.07D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 8.4853D-01 1.9455D-01 Trust test= 1.13D+00 RLast= 6.49D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01822 0.01960 0.02019 0.02124 0.02137 Eigenvalues --- 0.02142 0.02168 0.02214 0.02314 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.09503 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.16179 0.22000 0.22549 0.24450 0.25000 Eigenvalues --- 0.27835 0.33602 0.33646 0.33687 0.33721 Eigenvalues --- 0.36878 0.37230 0.37230 0.37271 0.39919 Eigenvalues --- 0.40796 0.42978 0.46334 0.48599 0.49994 Eigenvalues --- 0.53930 0.70825 RFO step: Lambda=-4.14612339D-05 EMin= 1.82167954D-02 Quartic linear search produced a step of 0.21123. Iteration 1 RMS(Cart)= 0.00351829 RMS(Int)= 0.00001073 Iteration 2 RMS(Cart)= 0.00001068 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80969 0.00074 -0.00120 0.00225 0.00105 2.81074 R2 2.78569 -0.00086 0.00116 -0.00272 -0.00156 2.78413 R3 2.53996 0.00009 -0.00073 -0.00055 -0.00128 2.53868 R4 2.78573 -0.00087 0.00113 -0.00274 -0.00161 2.78412 R5 2.53997 0.00008 -0.00070 -0.00059 -0.00129 2.53868 R6 2.05907 0.00016 -0.00029 0.00057 0.00028 2.05935 R7 2.54625 -0.00057 -0.00046 -0.00159 -0.00205 2.54420 R8 2.54624 -0.00057 -0.00046 -0.00158 -0.00204 2.54420 R9 2.05908 0.00016 -0.00030 0.00057 0.00027 2.05934 R10 2.75386 0.00025 0.00183 0.00009 0.00192 2.75578 R11 2.05786 -0.00014 -0.00052 -0.00035 -0.00086 2.05700 R12 2.05784 -0.00013 -0.00051 -0.00034 -0.00084 2.05700 R13 2.03970 0.00001 0.00093 -0.00043 0.00051 2.04021 R14 2.03972 0.00029 0.00078 0.00046 0.00124 2.04096 R15 2.03970 0.00001 0.00093 -0.00042 0.00051 2.04021 R16 2.03970 0.00030 0.00078 0.00048 0.00126 2.04096 A1 2.04451 0.00001 -0.00015 0.00021 0.00006 2.04457 A2 2.14036 0.00062 -0.00167 0.00327 0.00160 2.14196 A3 2.09831 -0.00062 0.00182 -0.00348 -0.00165 2.09666 A4 2.04446 0.00001 -0.00007 0.00022 0.00014 2.04460 A5 2.14042 0.00061 -0.00173 0.00325 0.00152 2.14194 A6 2.09830 -0.00062 0.00180 -0.00346 -0.00166 2.09664 A7 2.03301 -0.00030 -0.00296 -0.00092 -0.00388 2.02913 A8 2.13267 -0.00009 0.00060 -0.00074 -0.00015 2.13252 A9 2.11751 0.00038 0.00236 0.00167 0.00403 2.12153 A10 2.13268 -0.00009 0.00057 -0.00074 -0.00017 2.13251 A11 2.03298 -0.00029 -0.00293 -0.00091 -0.00385 2.02913 A12 2.11753 0.00038 0.00236 0.00166 0.00402 2.12155 A13 2.10603 0.00008 -0.00048 0.00053 0.00005 2.10608 A14 2.12605 0.00029 0.00266 0.00101 0.00367 2.12972 A15 2.05111 -0.00036 -0.00218 -0.00154 -0.00372 2.04739 A16 2.10602 0.00008 -0.00046 0.00053 0.00007 2.10609 A17 2.12606 0.00029 0.00264 0.00100 0.00365 2.12971 A18 2.05111 -0.00036 -0.00218 -0.00154 -0.00372 2.04739 A19 2.14694 0.00051 0.00371 0.00210 0.00581 2.15275 A20 2.15143 0.00067 0.00227 0.00365 0.00593 2.15736 A21 1.98482 -0.00119 -0.00599 -0.00575 -0.01174 1.97308 A22 2.14694 0.00051 0.00371 0.00210 0.00581 2.15275 A23 2.15143 0.00067 0.00226 0.00366 0.00593 2.15736 A24 1.98481 -0.00119 -0.00598 -0.00576 -0.01173 1.97308 D1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D2 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D3 -3.14156 0.00000 0.00001 -0.00001 -0.00001 -3.14156 D4 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 D5 3.14154 0.00000 0.00002 0.00001 0.00003 3.14157 D6 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D7 -0.00007 0.00000 0.00001 0.00002 0.00003 -0.00004 D8 3.14153 0.00000 0.00000 0.00002 0.00001 3.14154 D9 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D10 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 D11 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 D14 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D15 -3.14154 0.00000 -0.00001 -0.00002 -0.00003 -3.14157 D16 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D17 -3.14151 0.00000 -0.00004 -0.00002 -0.00007 -3.14157 D18 0.00011 0.00000 -0.00004 -0.00007 -0.00010 0.00000 D19 0.00006 0.00000 -0.00004 -0.00001 -0.00005 0.00001 D20 -3.14151 0.00000 -0.00003 -0.00006 -0.00009 3.14159 D21 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 D22 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D23 -3.14156 0.00000 -0.00003 0.00001 -0.00002 -3.14157 D24 0.00003 0.00000 -0.00002 -0.00001 -0.00002 0.00000 D25 -0.00005 0.00000 -0.00001 0.00003 0.00003 -0.00002 D26 3.14157 0.00000 0.00002 -0.00001 0.00001 3.14158 D27 3.14153 0.00000 -0.00001 0.00005 0.00004 3.14157 D28 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 D29 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00000 D30 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D31 -3.14159 0.00000 -0.00001 0.00001 -0.00001 3.14159 D32 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.001186 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.015101 0.001800 NO RMS Displacement 0.003521 0.001200 NO Predicted change in Energy=-3.152044D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.077446 1.175160 0.000064 2 6 0 1.325970 2.458740 0.000346 3 1 0 4.084447 0.308622 -0.000350 4 6 0 3.548445 1.257454 -0.000172 5 6 0 2.117696 3.701225 0.000344 6 6 0 3.464010 3.693656 0.000089 7 6 0 4.200802 2.435181 -0.000174 8 1 0 1.552627 4.633034 0.000562 9 1 0 4.046398 4.613270 0.000076 10 1 0 5.287786 2.492921 -0.000357 11 6 0 -0.016284 2.514467 0.000583 12 1 0 -0.571789 3.440220 0.000773 13 1 0 -0.650880 1.640537 0.000592 14 6 0 1.469059 -0.022594 0.000002 15 1 0 2.004439 -0.960130 -0.000211 16 1 0 0.396360 -0.148220 0.000165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487379 0.000000 3 H 2.186079 3.497457 0.000000 4 C 1.473299 2.526358 1.089762 0.000000 5 C 2.526385 1.473295 3.921462 2.831794 0.000000 6 C 2.874957 2.469055 3.441424 2.437665 1.346335 7 C 2.469067 2.874929 2.129740 1.346333 2.437662 8 H 3.497475 2.186076 5.011053 3.921458 1.089758 9 H 3.961991 3.470264 4.304816 3.392560 2.133475 10 H 3.470270 3.961964 2.493830 2.133468 3.392560 11 C 2.485447 1.343410 4.656366 3.779864 2.441775 12 H 3.485534 2.136537 5.611367 4.662703 2.702120 13 H 2.767732 2.139484 4.919077 4.216762 3.451297 14 C 1.343410 2.485457 2.636277 2.441796 3.779889 15 H 2.136538 3.485541 2.436424 2.702153 4.662731 16 H 2.139482 2.767746 3.716273 3.451312 4.216779 6 7 8 9 10 6 C 0.000000 7 C 1.458294 0.000000 8 H 2.129746 3.441423 0.000000 9 H 1.088516 2.183555 2.493850 0.000000 10 H 2.183557 1.088516 4.304823 2.457015 0.000000 11 C 3.674634 4.217831 2.636249 4.572785 5.304114 12 H 4.043749 4.877267 2.436380 4.764840 5.935654 13 H 4.598654 4.916328 3.716246 5.558917 5.999526 14 C 4.217860 3.674654 4.656378 5.304141 4.572799 15 H 4.877302 4.043779 5.611383 5.935688 4.764864 16 H 4.916349 4.598667 4.919080 5.999547 5.558927 11 12 13 14 15 11 C 0.000000 12 H 1.079632 0.000000 13 H 1.080030 1.801421 0.000000 14 C 2.939884 4.019471 2.694465 0.000000 15 H 4.019471 5.099023 3.716744 1.079633 0.000000 16 H 2.694471 3.716748 2.072767 1.080029 1.801420 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620317 0.743685 -0.000009 2 6 0 -0.620274 -0.743694 -0.000010 3 1 0 0.673831 2.505537 -0.000047 4 6 0 0.690686 1.415905 -0.000021 5 6 0 0.690738 -1.415889 -0.000002 6 6 0 1.848738 -0.729118 0.000016 7 6 0 1.848708 0.729176 0.000005 8 1 0 0.673909 -2.505517 -0.000013 9 1 0 2.815965 -1.228457 0.000035 10 1 0 2.815913 1.228558 0.000005 11 6 0 -1.750438 -1.469972 -0.000007 12 1 0 -1.762073 -2.549541 0.000009 13 1 0 -2.739635 -1.036435 -0.000006 14 6 0 -1.750513 1.469913 0.000020 15 1 0 -1.762197 2.549482 0.000030 16 1 0 -2.739690 1.036332 0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2196357 2.3560964 1.3604979 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 186.6865913252 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Xylylene Opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000022 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872922196487E-01 A.U. after 10 cycles NFock= 9 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 0.000017290 0.000247867 -0.000000543 2 6 0.000216953 -0.000108467 -0.000000004 3 1 0.000197730 -0.000093894 -0.000000231 4 6 -0.000234027 -0.000440230 -0.000000275 5 6 -0.000489946 0.000008829 0.000000299 6 6 0.000424178 -0.000042091 -0.000000216 7 6 0.000171773 0.000392592 0.000000671 8 1 0.000014697 0.000219863 -0.000000350 9 1 0.000050426 0.000089185 0.000000178 10 1 0.000102461 0.000000957 -0.000000143 11 6 -0.000169586 0.000081566 -0.000000719 12 1 -0.000065269 -0.000127450 0.000000479 13 1 -0.000118828 0.000106582 0.000000330 14 6 -0.000009420 -0.000185494 0.000000823 15 1 -0.000142885 0.000005937 -0.000000003 16 1 0.000034454 -0.000155751 -0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489946 RMS 0.000161623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494655 RMS 0.000129691 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= -3.24D-05 DEPred=-3.15D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 8.4853D-01 7.1444D-02 Trust test= 1.03D+00 RLast= 2.38D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01822 0.01960 0.02020 0.02125 0.02139 Eigenvalues --- 0.02143 0.02169 0.02214 0.02315 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.08659 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16050 Eigenvalues --- 0.16373 0.22000 0.22543 0.24450 0.25000 Eigenvalues --- 0.27183 0.33621 0.33646 0.33687 0.33783 Eigenvalues --- 0.37052 0.37230 0.37230 0.37246 0.39920 Eigenvalues --- 0.40801 0.42848 0.46243 0.48599 0.52608 Eigenvalues --- 0.53931 0.71535 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.82540361D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02854 -0.02854 Iteration 1 RMS(Cart)= 0.00072282 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81074 0.00023 0.00003 0.00025 0.00028 2.81102 R2 2.78413 0.00021 -0.00004 0.00044 0.00039 2.78453 R3 2.53868 0.00035 -0.00004 0.00037 0.00033 2.53901 R4 2.78412 0.00022 -0.00005 0.00045 0.00040 2.78452 R5 2.53868 0.00036 -0.00004 0.00038 0.00034 2.53902 R6 2.05935 0.00018 0.00001 0.00052 0.00053 2.05988 R7 2.54420 0.00049 -0.00006 0.00092 0.00086 2.54506 R8 2.54420 0.00049 -0.00006 0.00092 0.00086 2.54506 R9 2.05934 0.00018 0.00001 0.00053 0.00054 2.05988 R10 2.75578 0.00003 0.00005 0.00011 0.00017 2.75594 R11 2.05700 0.00010 -0.00002 0.00029 0.00026 2.05726 R12 2.05700 0.00010 -0.00002 0.00029 0.00026 2.05726 R13 2.04021 -0.00008 0.00001 -0.00021 -0.00020 2.04001 R14 2.04096 -0.00002 0.00004 -0.00007 -0.00003 2.04093 R15 2.04021 -0.00008 0.00001 -0.00021 -0.00020 2.04001 R16 2.04096 -0.00002 0.00004 -0.00007 -0.00003 2.04093 A1 2.04457 0.00003 0.00000 0.00015 0.00015 2.04471 A2 2.14196 0.00008 0.00005 0.00019 0.00024 2.14219 A3 2.09666 -0.00011 -0.00005 -0.00034 -0.00038 2.09628 A4 2.04460 0.00003 0.00000 0.00012 0.00013 2.04473 A5 2.14194 0.00008 0.00004 0.00020 0.00024 2.14218 A6 2.09664 -0.00011 -0.00005 -0.00032 -0.00037 2.09627 A7 2.02913 0.00015 -0.00011 0.00086 0.00075 2.02988 A8 2.13252 -0.00004 0.00000 -0.00020 -0.00021 2.13232 A9 2.12153 -0.00011 0.00011 -0.00066 -0.00054 2.12099 A10 2.13251 -0.00004 0.00000 -0.00019 -0.00020 2.13231 A11 2.02913 0.00015 -0.00011 0.00086 0.00075 2.02988 A12 2.12155 -0.00011 0.00011 -0.00067 -0.00055 2.12099 A13 2.10608 0.00001 0.00000 0.00006 0.00007 2.10615 A14 2.12972 -0.00001 0.00010 -0.00001 0.00010 2.12981 A15 2.04739 0.00000 -0.00011 -0.00005 -0.00016 2.04723 A16 2.10609 0.00001 0.00000 0.00006 0.00006 2.10615 A17 2.12971 -0.00001 0.00010 0.00000 0.00010 2.12981 A18 2.04739 0.00000 -0.00011 -0.00006 -0.00016 2.04723 A19 2.15275 0.00006 0.00017 0.00046 0.00063 2.15338 A20 2.15736 0.00013 0.00017 0.00087 0.00104 2.15840 A21 1.97308 -0.00019 -0.00034 -0.00134 -0.00167 1.97141 A22 2.15275 0.00006 0.00017 0.00046 0.00063 2.15338 A23 2.15736 0.00013 0.00017 0.00087 0.00104 2.15840 A24 1.97308 -0.00019 -0.00033 -0.00133 -0.00167 1.97141 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D2 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D3 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D5 3.14157 0.00000 0.00000 0.00000 0.00001 3.14157 D6 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D7 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D8 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D9 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D15 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D16 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 D17 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D20 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D21 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D22 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D23 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D25 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D26 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D27 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D28 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D31 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.003405 0.001800 NO RMS Displacement 0.000723 0.001200 YES Predicted change in Energy=-1.543838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.077371 1.175035 0.000058 2 6 0 1.325813 2.458741 0.000337 3 1 0 4.085305 0.308377 -0.000358 4 6 0 3.548590 1.257130 -0.000176 5 6 0 2.117490 3.701507 0.000336 6 6 0 3.464259 3.693848 0.000092 7 6 0 4.201096 2.435297 -0.000168 8 1 0 1.552850 4.633908 0.000545 9 1 0 4.046869 4.613486 0.000084 10 1 0 5.288209 2.493222 -0.000348 11 6 0 -0.016608 2.514790 0.000582 12 1 0 -0.572425 3.440234 0.000790 13 1 0 -0.652308 1.641684 0.000599 14 6 0 1.469192 -0.023023 0.000004 15 1 0 2.004158 -0.960674 -0.000204 16 1 0 0.396672 -0.150022 0.000161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487528 0.000000 3 H 2.186983 3.498409 0.000000 4 C 1.473508 2.526779 1.090044 0.000000 5 C 2.526791 1.473507 3.922452 2.832495 0.000000 6 C 2.875391 2.469503 3.441964 2.438177 1.346790 7 C 2.469507 2.875379 2.130070 1.346790 2.438176 8 H 3.498418 2.186984 5.012340 3.922450 1.090042 9 H 3.962557 3.470889 4.305280 3.393141 2.134058 10 H 3.470892 3.962546 2.494098 2.134056 3.393142 11 C 2.485899 1.343590 4.657677 3.780523 2.441859 12 H 3.486050 2.136968 5.612752 4.663551 2.702574 13 H 2.769280 2.140220 4.921656 4.218463 3.451761 14 C 1.343587 2.485902 2.637020 2.441861 3.780531 15 H 2.136964 3.486051 2.437553 2.702577 4.663559 16 H 2.140216 2.769286 3.717007 3.451762 4.218470 6 7 8 9 10 6 C 0.000000 7 C 1.458382 0.000000 8 H 2.130070 3.441961 0.000000 9 H 1.088654 2.183642 2.494103 0.000000 10 H 2.183643 1.088655 4.305281 2.456918 0.000000 11 C 3.675135 4.218453 2.637017 4.573442 5.304861 12 H 4.044643 4.878155 2.437550 4.765961 5.936654 13 H 4.599728 4.917861 3.717005 5.560024 6.001238 14 C 4.218462 3.675138 4.657683 5.304868 4.573442 15 H 4.878163 4.044646 5.612756 5.936659 4.765961 16 H 4.917868 4.599730 4.921660 6.001245 5.560024 11 12 13 14 15 11 C 0.000000 12 H 1.079527 0.000000 13 H 1.080013 1.800323 0.000000 14 C 2.940765 4.020243 2.696667 0.000000 15 H 4.020243 5.099684 3.718748 1.079527 0.000000 16 H 2.696669 3.718748 2.076192 1.080013 1.800325 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620441 0.743762 -0.000004 2 6 0 -0.620425 -0.743766 -0.000004 3 1 0 0.674473 2.506174 -0.000038 4 6 0 0.690659 1.416250 -0.000017 5 6 0 0.690680 -1.416245 0.000004 6 6 0 1.849035 -0.729181 0.000013 7 6 0 1.849023 0.729201 -0.000002 8 1 0 0.674505 -2.506167 0.000001 9 1 0 2.816458 -1.228440 0.000025 10 1 0 2.816439 1.228478 -0.000004 11 6 0 -1.750579 -1.470393 -0.000009 12 1 0 -1.762653 -2.549852 -0.000013 13 1 0 -2.740307 -1.038113 -0.000017 14 6 0 -1.750602 1.470372 0.000017 15 1 0 -1.762689 2.549832 0.000023 16 1 0 -2.740324 1.038078 0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180788 2.3554595 1.3600076 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 186.6634533502 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Xylylene Opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872906544778E-01 A.U. after 8 cycles NFock= 7 Conv=0.86D-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 0.000029472 0.000089460 -0.000000362 2 6 0.000084805 -0.000018346 -0.000000011 3 1 0.000049588 0.000038636 -0.000000175 4 6 -0.000040496 0.000020423 0.000000054 5 6 0.000000145 -0.000047031 0.000000004 6 6 -0.000038274 -0.000134022 0.000000189 7 6 -0.000134911 0.000032335 0.000000041 8 1 0.000057419 0.000024913 -0.000000259 9 1 -0.000028192 0.000019609 0.000000053 10 1 0.000002886 -0.000033963 0.000000033 11 6 0.000012761 0.000004412 0.000000724 12 1 -0.000002056 -0.000025371 -0.000000277 13 1 -0.000006129 0.000035367 -0.000000172 14 6 0.000008563 0.000006225 0.000000052 15 1 -0.000023249 0.000010290 0.000000108 16 1 0.000027668 -0.000022937 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134911 RMS 0.000039190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125603 RMS 0.000035129 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= -1.57D-06 DEPred=-1.54D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-03 DXNew= 8.4853D-01 1.1133D-02 Trust test= 1.01D+00 RLast= 3.71D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01822 0.01960 0.02020 0.02125 0.02138 Eigenvalues --- 0.02143 0.02169 0.02214 0.02315 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.08466 0.13864 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.16061 0.22000 0.22323 0.24449 0.25000 Eigenvalues --- 0.26920 0.33568 0.33646 0.33678 0.33687 Eigenvalues --- 0.36686 0.37230 0.37230 0.37256 0.39921 Eigenvalues --- 0.40889 0.42007 0.46648 0.48600 0.53929 Eigenvalues --- 0.59614 0.79120 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.52905632D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01070 -0.00450 -0.00620 Iteration 1 RMS(Cart)= 0.00025178 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81102 -0.00004 0.00001 -0.00010 -0.00009 2.81093 R2 2.78453 -0.00007 -0.00001 -0.00012 -0.00013 2.78440 R3 2.53901 0.00000 0.00000 0.00008 0.00007 2.53908 R4 2.78452 -0.00007 -0.00001 -0.00012 -0.00013 2.78439 R5 2.53902 0.00000 0.00000 0.00007 0.00007 2.53908 R6 2.05988 -0.00001 0.00001 0.00002 0.00003 2.05991 R7 2.54506 -0.00013 0.00000 -0.00014 -0.00014 2.54492 R8 2.54506 -0.00013 0.00000 -0.00014 -0.00014 2.54492 R9 2.05988 -0.00001 0.00001 0.00002 0.00003 2.05991 R10 2.75594 -0.00012 0.00001 -0.00031 -0.00029 2.75565 R11 2.05726 0.00000 0.00000 0.00004 0.00004 2.05729 R12 2.05726 0.00000 0.00000 0.00004 0.00004 2.05730 R13 2.04001 -0.00002 0.00000 -0.00007 -0.00007 2.03994 R14 2.04093 -0.00002 0.00001 -0.00008 -0.00007 2.04086 R15 2.04001 -0.00002 0.00000 -0.00007 -0.00007 2.03994 R16 2.04093 -0.00002 0.00001 -0.00008 -0.00007 2.04086 A1 2.04471 -0.00001 0.00000 0.00003 0.00003 2.04474 A2 2.14219 0.00003 0.00001 0.00010 0.00012 2.14231 A3 2.09628 -0.00003 -0.00001 -0.00013 -0.00015 2.09613 A4 2.04473 -0.00001 0.00000 0.00001 0.00002 2.04475 A5 2.14218 0.00003 0.00001 0.00011 0.00012 2.14231 A6 2.09627 -0.00003 -0.00001 -0.00013 -0.00014 2.09613 A7 2.02988 0.00007 -0.00002 0.00053 0.00052 2.03039 A8 2.13232 -0.00002 0.00000 -0.00010 -0.00010 2.13221 A9 2.12099 -0.00005 0.00002 -0.00043 -0.00041 2.12058 A10 2.13231 -0.00002 0.00000 -0.00010 -0.00010 2.13221 A11 2.02988 0.00007 -0.00002 0.00053 0.00051 2.03039 A12 2.12099 -0.00006 0.00002 -0.00043 -0.00041 2.12058 A13 2.10615 0.00002 0.00000 0.00008 0.00008 2.10623 A14 2.12981 -0.00005 0.00002 -0.00028 -0.00026 2.12956 A15 2.04723 0.00002 -0.00002 0.00020 0.00018 2.04740 A16 2.10615 0.00002 0.00000 0.00008 0.00008 2.10623 A17 2.12981 -0.00005 0.00002 -0.00028 -0.00025 2.12956 A18 2.04723 0.00002 -0.00002 0.00020 0.00017 2.04740 A19 2.15338 0.00000 0.00004 0.00002 0.00006 2.15344 A20 2.15840 0.00002 0.00005 0.00018 0.00023 2.15863 A21 1.97141 -0.00003 -0.00009 -0.00020 -0.00029 1.97112 A22 2.15338 0.00000 0.00004 0.00002 0.00006 2.15344 A23 2.15840 0.00003 0.00005 0.00019 0.00023 2.15863 A24 1.97141 -0.00003 -0.00009 -0.00020 -0.00029 1.97112 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D2 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D3 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D5 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D6 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D7 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D8 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D9 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D14 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D15 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D19 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D20 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D21 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D22 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D24 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D28 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000871 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.520040D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4735 -DE/DX = -0.0001 ! ! R3 R(1,14) 1.3436 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4735 -DE/DX = -0.0001 ! ! R5 R(2,11) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.09 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3468 -DE/DX = -0.0001 ! ! R8 R(5,6) 1.3468 -DE/DX = -0.0001 ! ! R9 R(5,8) 1.09 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4584 -DE/DX = -0.0001 ! ! R11 R(6,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,13) 1.08 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0795 -DE/DX = 0.0 ! ! R16 R(14,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.1535 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.7387 -DE/DX = 0.0 ! ! A3 A(4,1,14) 120.1078 -DE/DX = 0.0 ! ! A4 A(1,2,5) 117.1544 -DE/DX = 0.0 ! ! A5 A(1,2,11) 122.7381 -DE/DX = 0.0 ! ! A6 A(5,2,11) 120.1075 -DE/DX = 0.0 ! ! A7 A(1,4,3) 116.3033 -DE/DX = 0.0001 ! ! A8 A(1,4,7) 122.1728 -DE/DX = 0.0 ! ! A9 A(3,4,7) 121.5239 -DE/DX = -0.0001 ! ! A10 A(2,5,6) 122.1725 -DE/DX = 0.0 ! ! A11 A(2,5,8) 116.3036 -DE/DX = 0.0001 ! ! A12 A(6,5,8) 121.524 -DE/DX = -0.0001 ! ! A13 A(5,6,7) 120.6733 -DE/DX = 0.0 ! ! A14 A(5,6,9) 122.0293 -DE/DX = 0.0 ! ! A15 A(7,6,9) 117.2974 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.6735 -DE/DX = 0.0 ! ! A17 A(4,7,10) 122.029 -DE/DX = 0.0 ! ! A18 A(6,7,10) 117.2975 -DE/DX = 0.0 ! ! A19 A(2,11,12) 123.3796 -DE/DX = 0.0 ! ! A20 A(2,11,13) 123.6671 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9532 -DE/DX = 0.0 ! ! A22 A(1,14,15) 123.3795 -DE/DX = 0.0 ! ! A23 A(1,14,16) 123.6671 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9534 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.0009 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -179.9992 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -179.9986 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.9987 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -0.0013 -DE/DX = 0.0 ! ! D7 D(14,1,4,3) -0.0017 -DE/DX = 0.0 ! ! D8 D(14,1,4,7) 179.9982 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 179.9997 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -0.0002 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 0.0002 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -179.9997 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 0.0001 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) 180.0002 -DE/DX = 0.0 ! ! D15 D(11,2,5,6) 180.0002 -DE/DX = 0.0 ! ! D16 D(11,2,5,8) 0.0003 -DE/DX = 0.0 ! ! D17 D(1,2,11,12) -180.0003 -DE/DX = 0.0 ! ! D18 D(1,2,11,13) 0.0003 -DE/DX = 0.0 ! ! D19 D(5,2,11,12) -0.0004 -DE/DX = 0.0 ! ! D20 D(5,2,11,13) 180.0001 -DE/DX = 0.0 ! ! D21 D(1,4,7,6) 0.0007 -DE/DX = 0.0 ! ! D22 D(1,4,7,10) -179.9996 -DE/DX = 0.0 ! ! D23 D(3,4,7,6) -179.9994 -DE/DX = 0.0 ! ! D24 D(3,4,7,10) 0.0004 -DE/DX = 0.0 ! ! D25 D(2,5,6,7) -0.0007 -DE/DX = 0.0 ! ! D26 D(2,5,6,9) 179.9996 -DE/DX = 0.0 ! ! D27 D(8,5,6,7) 179.9992 -DE/DX = 0.0 ! ! D28 D(8,5,6,9) -0.0005 -DE/DX = 0.0 ! ! D29 D(5,6,7,4) 0.0004 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) -179.9994 -DE/DX = 0.0 ! ! D31 D(9,6,7,4) -179.9999 -DE/DX = 0.0 ! ! D32 D(9,6,7,10) 0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.077371 1.175035 0.000058 2 6 0 1.325813 2.458741 0.000337 3 1 0 4.085305 0.308377 -0.000358 4 6 0 3.548590 1.257130 -0.000176 5 6 0 2.117490 3.701507 0.000336 6 6 0 3.464259 3.693848 0.000092 7 6 0 4.201096 2.435297 -0.000168 8 1 0 1.552850 4.633908 0.000545 9 1 0 4.046869 4.613486 0.000084 10 1 0 5.288209 2.493222 -0.000348 11 6 0 -0.016608 2.514790 0.000582 12 1 0 -0.572425 3.440234 0.000790 13 1 0 -0.652308 1.641684 0.000599 14 6 0 1.469192 -0.023023 0.000004 15 1 0 2.004158 -0.960674 -0.000204 16 1 0 0.396672 -0.150022 0.000161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487528 0.000000 3 H 2.186983 3.498409 0.000000 4 C 1.473508 2.526779 1.090044 0.000000 5 C 2.526791 1.473507 3.922452 2.832495 0.000000 6 C 2.875391 2.469503 3.441964 2.438177 1.346790 7 C 2.469507 2.875379 2.130070 1.346790 2.438176 8 H 3.498418 2.186984 5.012340 3.922450 1.090042 9 H 3.962557 3.470889 4.305280 3.393141 2.134058 10 H 3.470892 3.962546 2.494098 2.134056 3.393142 11 C 2.485899 1.343590 4.657677 3.780523 2.441859 12 H 3.486050 2.136968 5.612752 4.663551 2.702574 13 H 2.769280 2.140220 4.921656 4.218463 3.451761 14 C 1.343587 2.485902 2.637020 2.441861 3.780531 15 H 2.136964 3.486051 2.437553 2.702577 4.663559 16 H 2.140216 2.769286 3.717007 3.451762 4.218470 6 7 8 9 10 6 C 0.000000 7 C 1.458382 0.000000 8 H 2.130070 3.441961 0.000000 9 H 1.088654 2.183642 2.494103 0.000000 10 H 2.183643 1.088655 4.305281 2.456918 0.000000 11 C 3.675135 4.218453 2.637017 4.573442 5.304861 12 H 4.044643 4.878155 2.437550 4.765961 5.936654 13 H 4.599728 4.917861 3.717005 5.560024 6.001238 14 C 4.218462 3.675138 4.657683 5.304868 4.573442 15 H 4.878163 4.044646 5.612756 5.936659 4.765961 16 H 4.917868 4.599730 4.921660 6.001245 5.560024 11 12 13 14 15 11 C 0.000000 12 H 1.079527 0.000000 13 H 1.080013 1.800323 0.000000 14 C 2.940765 4.020243 2.696667 0.000000 15 H 4.020243 5.099684 3.718748 1.079527 0.000000 16 H 2.696669 3.718748 2.076192 1.080013 1.800325 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620441 0.743762 -0.000004 2 6 0 -0.620425 -0.743766 -0.000004 3 1 0 0.674473 2.506174 -0.000038 4 6 0 0.690659 1.416250 -0.000017 5 6 0 0.690680 -1.416245 0.000004 6 6 0 1.849035 -0.729181 0.000013 7 6 0 1.849023 0.729201 -0.000002 8 1 0 0.674505 -2.506167 0.000001 9 1 0 2.816458 -1.228440 0.000025 10 1 0 2.816439 1.228478 -0.000004 11 6 0 -1.750579 -1.470393 -0.000009 12 1 0 -1.762653 -2.549852 -0.000013 13 1 0 -2.740307 -1.038113 -0.000017 14 6 0 -1.750602 1.470372 0.000017 15 1 0 -1.762689 2.549832 0.000023 16 1 0 -2.740324 1.038078 0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180788 2.3554595 1.3600076 ********************************************************************** 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 -- -1.08626 -1.00940 -0.98686 -0.89951 -0.83293 Alpha occ. eigenvalues -- -0.76410 -0.71655 -0.62561 -0.60218 -0.58933 Alpha occ. eigenvalues -- -0.52461 -0.52046 -0.50334 -0.48946 -0.48381 Alpha occ. eigenvalues -- -0.44510 -0.42331 -0.39634 -0.39491 -0.31571 Alpha virt. eigenvalues -- -0.02501 0.04200 0.04228 0.09829 0.14372 Alpha virt. eigenvalues -- 0.14643 0.15757 0.17105 0.19249 0.20047 Alpha virt. eigenvalues -- 0.20136 0.21487 0.21792 0.22056 0.22227 Alpha virt. eigenvalues -- 0.22517 0.22716 0.23028 0.23120 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937932 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937934 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849265 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169415 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169414 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138121 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.138120 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849265 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853870 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853871 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366028 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843587 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841782 0.000000 0.000000 0.000000 14 C 0.000000 4.366029 0.000000 0.000000 15 H 0.000000 0.000000 0.843586 0.000000 16 H 0.000000 0.000000 0.000000 0.841781 Mulliken charges: 1 1 C 0.062068 2 C 0.062066 3 H 0.150735 4 C -0.169415 5 C -0.169414 6 C -0.138121 7 C -0.138120 8 H 0.150735 9 H 0.146130 10 H 0.146129 11 C -0.366028 12 H 0.156413 13 H 0.158218 14 C -0.366029 15 H 0.156414 16 H 0.158219 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062068 2 C 0.062066 4 C -0.018681 5 C -0.018678 6 C 0.008009 7 C 0.008009 11 C -0.051396 14 C -0.051396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2467 Y= 0.0000 Z= 0.0000 Tot= 0.2467 N-N= 1.866634533502D+02 E-N=-3.231249123511D+02 KE=-2.480783204032D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RPM6|ZDO|C8H8|CT1515|12-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,2.0773714532,1.175035379,0.0000575389|C,1.3258125266, 2.4587408408,0.0003374102|H,4.0853054848,0.3083768043,-0.0003583629|C, 3.5485903135,1.2571295819,-0.0001760922|C,2.1174903527,3.7015073988,0. 0003356828|C,3.4642589205,3.6938480621,0.0000917169|C,4.201095846,2.43 52973862,-0.0001679039|H,1.5528496501,4.6339083079,0.0005449526|H,4.04 68686326,4.6134856648,0.0000844366|H,5.2882087256,2.493221898,-0.00034 79923|C,-0.0166083128,2.5147901769,0.0005816306|H,-0.572424572,3.44023 42886,0.0007899485|H,-0.6523081479,1.6416844046,0.0005987887|C,1.46919 23063,-0.0230230512,0.0000036004|H,2.0041582452,-0.9606741825,-0.00020 40681|H,0.3966723556,-0.1500217701,0.0001611034||Version=EM64W-G09RevD .01|State=1-A|HF=0.0872907|RMSD=8.581e-009|RMSF=3.919e-005|Dipole=0.08 37545,0.0490365,-0.0000062|PG=C01 [X(C8H8)]||@ THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 2 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 17:28:24 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Xylylene Opt to min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0773714532,1.175035379,0.0000575389 C,0,1.3258125266,2.4587408408,0.0003374102 H,0,4.0853054848,0.3083768043,-0.0003583629 C,0,3.5485903135,1.2571295819,-0.0001760922 C,0,2.1174903527,3.7015073988,0.0003356828 C,0,3.4642589205,3.6938480621,0.0000917169 C,0,4.201095846,2.4352973862,-0.0001679039 H,0,1.5528496501,4.6339083079,0.0005449526 H,0,4.0468686326,4.6134856648,0.0000844366 H,0,5.2882087256,2.493221898,-0.0003479923 C,0,-0.0166083128,2.5147901769,0.0005816306 H,0,-0.572424572,3.4402342886,0.0007899485 H,0,-0.6523081479,1.6416844046,0.0005987887 C,0,1.4691923063,-0.0230230512,0.0000036004 H,0,2.0041582452,-0.9606741825,-0.0002040681 H,0,0.3966723556,-0.1500217701,0.0001611034 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4735 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3436 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4735 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3436 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.09 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3468 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.09 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4584 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.08 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.1535 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 122.7387 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 120.1078 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 117.1544 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 122.7381 calculate D2E/DX2 analytically ! ! A6 A(5,2,11) 120.1075 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 116.3033 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 122.1728 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 121.5239 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 122.1725 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 116.3036 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 121.524 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 120.6733 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 122.0293 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 117.2974 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 120.6735 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 122.029 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 117.2975 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 123.3796 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 123.6671 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9532 calculate D2E/DX2 analytically ! ! A22 A(1,14,15) 123.3795 calculate D2E/DX2 analytically ! ! A23 A(1,14,16) 123.6671 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9534 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.0009 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) -179.9992 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,5) -179.9986 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) 0.0013 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 179.9987 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -0.0013 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,3) -0.0017 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,7) 179.9982 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) 179.9997 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -0.0002 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 0.0002 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -179.9997 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) 0.0001 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) -179.9998 calculate D2E/DX2 analytically ! ! D15 D(11,2,5,6) -179.9998 calculate D2E/DX2 analytically ! ! D16 D(11,2,5,8) 0.0003 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,12) 179.9997 calculate D2E/DX2 analytically ! ! D18 D(1,2,11,13) 0.0003 calculate D2E/DX2 analytically ! ! D19 D(5,2,11,12) -0.0004 calculate D2E/DX2 analytically ! ! D20 D(5,2,11,13) -179.9999 calculate D2E/DX2 analytically ! ! D21 D(1,4,7,6) 0.0007 calculate D2E/DX2 analytically ! ! D22 D(1,4,7,10) -179.9996 calculate D2E/DX2 analytically ! ! D23 D(3,4,7,6) -179.9994 calculate D2E/DX2 analytically ! ! D24 D(3,4,7,10) 0.0004 calculate D2E/DX2 analytically ! ! D25 D(2,5,6,7) -0.0007 calculate D2E/DX2 analytically ! ! D26 D(2,5,6,9) 179.9996 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,7) 179.9992 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,9) -0.0005 calculate D2E/DX2 analytically ! ! D29 D(5,6,7,4) 0.0004 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,10) -179.9994 calculate D2E/DX2 analytically ! ! D31 D(9,6,7,4) -179.9999 calculate D2E/DX2 analytically ! ! D32 D(9,6,7,10) 0.0003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.077371 1.175035 0.000058 2 6 0 1.325813 2.458741 0.000337 3 1 0 4.085305 0.308377 -0.000358 4 6 0 3.548590 1.257130 -0.000176 5 6 0 2.117490 3.701507 0.000336 6 6 0 3.464259 3.693848 0.000092 7 6 0 4.201096 2.435297 -0.000168 8 1 0 1.552850 4.633908 0.000545 9 1 0 4.046869 4.613486 0.000084 10 1 0 5.288209 2.493222 -0.000348 11 6 0 -0.016608 2.514790 0.000582 12 1 0 -0.572425 3.440234 0.000790 13 1 0 -0.652308 1.641684 0.000599 14 6 0 1.469192 -0.023023 0.000004 15 1 0 2.004158 -0.960674 -0.000204 16 1 0 0.396672 -0.150022 0.000161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487528 0.000000 3 H 2.186983 3.498409 0.000000 4 C 1.473508 2.526779 1.090044 0.000000 5 C 2.526791 1.473507 3.922452 2.832495 0.000000 6 C 2.875391 2.469503 3.441964 2.438177 1.346790 7 C 2.469507 2.875379 2.130070 1.346790 2.438176 8 H 3.498418 2.186984 5.012340 3.922450 1.090042 9 H 3.962557 3.470889 4.305280 3.393141 2.134058 10 H 3.470892 3.962546 2.494098 2.134056 3.393142 11 C 2.485899 1.343590 4.657677 3.780523 2.441859 12 H 3.486050 2.136968 5.612752 4.663551 2.702574 13 H 2.769280 2.140220 4.921656 4.218463 3.451761 14 C 1.343587 2.485902 2.637020 2.441861 3.780531 15 H 2.136964 3.486051 2.437553 2.702577 4.663559 16 H 2.140216 2.769286 3.717007 3.451762 4.218470 6 7 8 9 10 6 C 0.000000 7 C 1.458382 0.000000 8 H 2.130070 3.441961 0.000000 9 H 1.088654 2.183642 2.494103 0.000000 10 H 2.183643 1.088655 4.305281 2.456918 0.000000 11 C 3.675135 4.218453 2.637017 4.573442 5.304861 12 H 4.044643 4.878155 2.437550 4.765961 5.936654 13 H 4.599728 4.917861 3.717005 5.560024 6.001238 14 C 4.218462 3.675138 4.657683 5.304868 4.573442 15 H 4.878163 4.044646 5.612756 5.936659 4.765961 16 H 4.917868 4.599730 4.921660 6.001245 5.560024 11 12 13 14 15 11 C 0.000000 12 H 1.079527 0.000000 13 H 1.080013 1.800323 0.000000 14 C 2.940765 4.020243 2.696667 0.000000 15 H 4.020243 5.099684 3.718748 1.079527 0.000000 16 H 2.696669 3.718748 2.076192 1.080013 1.800325 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620441 0.743762 -0.000004 2 6 0 -0.620425 -0.743766 -0.000004 3 1 0 0.674473 2.506174 -0.000038 4 6 0 0.690659 1.416250 -0.000017 5 6 0 0.690680 -1.416245 0.000004 6 6 0 1.849035 -0.729181 0.000013 7 6 0 1.849023 0.729201 -0.000002 8 1 0 0.674505 -2.506167 0.000001 9 1 0 2.816458 -1.228440 0.000025 10 1 0 2.816439 1.228478 -0.000004 11 6 0 -1.750579 -1.470393 -0.000009 12 1 0 -1.762653 -2.549852 -0.000013 13 1 0 -2.740307 -1.038113 -0.000017 14 6 0 -1.750602 1.470372 0.000017 15 1 0 -1.762689 2.549832 0.000023 16 1 0 -2.740324 1.038078 0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180788 2.3554595 1.3600076 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 186.6634533502 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q3 - probably complete\Xylylene Opt to min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872906544774E-01 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -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=8.89D-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 74.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08626 -1.00940 -0.98686 -0.89951 -0.83293 Alpha occ. eigenvalues -- -0.76410 -0.71655 -0.62561 -0.60218 -0.58933 Alpha occ. eigenvalues -- -0.52461 -0.52046 -0.50334 -0.48946 -0.48381 Alpha occ. eigenvalues -- -0.44510 -0.42331 -0.39634 -0.39491 -0.31571 Alpha virt. eigenvalues -- -0.02501 0.04200 0.04228 0.09829 0.14372 Alpha virt. eigenvalues -- 0.14643 0.15757 0.17105 0.19249 0.20047 Alpha virt. eigenvalues -- 0.20136 0.21487 0.21792 0.22056 0.22227 Alpha virt. eigenvalues -- 0.22517 0.22716 0.23028 0.23120 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.937932 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937934 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849265 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169415 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169414 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138121 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.138120 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849265 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853870 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853871 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366028 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843587 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841782 0.000000 0.000000 0.000000 14 C 0.000000 4.366029 0.000000 0.000000 15 H 0.000000 0.000000 0.843586 0.000000 16 H 0.000000 0.000000 0.000000 0.841781 Mulliken charges: 1 1 C 0.062068 2 C 0.062066 3 H 0.150735 4 C -0.169415 5 C -0.169414 6 C -0.138121 7 C -0.138120 8 H 0.150735 9 H 0.146130 10 H 0.146129 11 C -0.366028 12 H 0.156413 13 H 0.158218 14 C -0.366029 15 H 0.156414 16 H 0.158219 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062068 2 C 0.062066 4 C -0.018681 5 C -0.018679 6 C 0.008009 7 C 0.008009 11 C -0.051396 14 C -0.051396 APT charges: 1 1 C 0.072279 2 C 0.072273 3 H 0.172861 4 C -0.193716 5 C -0.193714 6 C -0.153133 7 C -0.153130 8 H 0.172861 9 H 0.178376 10 H 0.178376 11 C -0.463352 12 H 0.221130 13 H 0.165533 14 C -0.463355 15 H 0.221130 16 H 0.165533 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072279 2 C 0.072273 4 C -0.020856 5 C -0.020853 6 C 0.025244 7 C 0.025246 11 C -0.076690 14 C -0.076692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2467 Y= 0.0000 Z= 0.0000 Tot= 0.2467 N-N= 1.866634533502D+02 E-N=-3.231249123436D+02 KE=-2.480783203806D+01 Exact polarizability: 107.328 0.000 101.872 0.000 0.000 13.023 Approx polarizability: 84.779 0.000 65.468 0.000 0.000 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 --- -0.0689 -0.0653 -0.0031 4.0412 5.7269 6.3224 Low frequencies --- 8.5731 194.7370 337.2286 Diagonal vibrational polarizability: 2.6905672 2.6590428 10.7997034 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 -- 7.4181 194.7368 337.2286 Red. masses -- 3.1293 3.1738 2.5158 Frc consts -- 0.0001 0.0709 0.1686 IR Inten -- 0.0000 0.8203 0.0687 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 3 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 0.03 0.00 4 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 0.03 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 -0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 8 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 -0.03 0.00 9 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 0.01 0.00 10 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 12 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 13 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 0.49 0.00 14 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 15 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 4 5 6 A A A Frequencies -- 386.4810 411.0548 419.9078 Red. masses -- 2.0943 2.2766 2.9228 Frc consts -- 0.1843 0.2266 0.3036 IR Inten -- 0.0000 9.3435 2.0968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 3 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 4 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 5 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 6 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 8 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 9 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 10 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 11 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 12 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 13 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 14 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 15 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 16 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5506 553.9536 576.7030 Red. masses -- 4.7264 6.8546 1.0728 Frc consts -- 0.6245 1.2393 0.2102 IR Inten -- 0.4031 0.8615 12.3030 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.00 0.17 0.02 0.00 0.00 0.00 -0.05 2 6 -0.19 -0.01 0.00 0.17 -0.02 0.00 0.00 0.00 -0.05 3 1 0.08 0.11 0.00 -0.04 0.33 0.00 0.00 0.00 0.25 4 6 0.18 0.11 0.00 -0.05 0.36 0.00 0.00 0.00 0.02 5 6 -0.18 0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 0.02 6 6 -0.17 0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 -0.01 7 6 0.17 0.12 0.00 -0.29 0.02 0.00 0.00 0.00 -0.01 8 1 -0.08 0.11 0.00 -0.04 -0.33 0.00 0.00 0.00 0.25 9 1 -0.24 -0.04 0.00 -0.16 0.20 0.00 0.00 0.00 0.11 10 1 0.24 -0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 0.11 11 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 0.01 12 1 0.13 -0.18 0.00 0.16 0.02 0.00 0.00 0.00 -0.43 13 1 -0.20 -0.40 0.00 0.17 0.03 0.00 0.00 0.00 0.48 14 6 0.11 -0.17 0.00 0.16 -0.02 0.00 0.00 0.00 0.01 15 1 -0.13 -0.18 0.00 0.16 -0.02 0.00 0.00 0.00 -0.43 16 1 0.20 -0.40 0.00 0.17 -0.03 0.00 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 595.2444 707.7781 805.5110 Red. masses -- 1.1189 2.6641 1.2630 Frc consts -- 0.2336 0.7863 0.4828 IR Inten -- 0.0000 0.0000 73.0045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 2 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 3 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 4 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 8 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 9 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 10 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 14 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 16 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6112 836.5717 895.8402 Red. masses -- 5.9971 3.4543 1.5250 Frc consts -- 2.3620 1.4243 0.7211 IR Inten -- 1.9276 0.7549 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.01 0.00 0.05 -0.16 0.00 0.00 0.00 0.08 2 6 -0.13 0.01 0.00 0.05 0.16 0.00 0.00 0.00 -0.08 3 1 0.09 0.21 0.00 -0.26 -0.15 0.00 0.00 0.00 0.56 4 6 -0.07 0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 -0.10 5 6 0.07 0.23 0.00 -0.12 0.16 0.00 0.00 0.00 0.10 6 6 0.31 -0.17 0.00 -0.06 0.02 0.00 0.00 0.00 0.08 7 6 -0.31 -0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.08 8 1 -0.09 0.21 0.00 -0.26 0.15 0.00 0.00 0.00 -0.56 9 1 0.34 -0.05 0.00 -0.14 -0.11 0.00 0.00 0.00 -0.39 10 1 -0.34 -0.05 0.00 -0.14 0.11 0.00 0.00 0.00 0.39 11 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 12 1 -0.02 -0.07 0.00 0.49 0.13 0.00 0.00 0.00 0.06 13 1 -0.22 -0.23 0.00 0.03 -0.11 0.00 0.00 0.00 0.10 14 6 0.15 -0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 15 1 0.02 -0.07 0.00 0.49 -0.13 0.00 0.00 0.00 -0.06 16 1 0.22 -0.23 0.00 0.03 0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.5239 954.2807 958.9199 Red. masses -- 1.5680 1.5650 1.4497 Frc consts -- 0.8365 0.8397 0.7854 IR Inten -- 5.9210 2.6711 0.0368 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.02 2 6 0.03 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 3 1 -0.05 -0.07 0.00 0.11 0.08 0.00 0.00 0.00 0.54 4 6 -0.05 -0.08 0.00 0.05 0.10 0.00 0.00 0.00 -0.11 5 6 -0.05 0.08 0.00 -0.05 0.10 0.00 0.00 0.00 -0.11 6 6 -0.04 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 7 6 -0.04 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 8 1 -0.05 0.07 0.00 -0.11 0.08 0.00 0.00 0.00 0.54 9 1 -0.08 -0.05 0.00 -0.08 -0.17 0.00 0.00 0.00 -0.42 10 1 -0.08 0.05 0.00 0.08 -0.17 0.00 0.00 0.00 -0.42 11 6 0.09 -0.08 0.00 0.07 -0.08 0.00 0.00 0.00 0.01 12 1 -0.43 -0.04 0.00 -0.43 -0.04 0.00 0.00 0.00 -0.02 13 1 0.27 0.45 0.00 0.25 0.42 0.00 0.00 0.00 -0.10 14 6 0.09 0.08 0.00 -0.07 -0.08 0.00 0.00 0.00 0.01 15 1 -0.43 0.04 0.00 0.43 -0.04 0.00 0.00 0.00 -0.02 16 1 0.27 -0.45 0.00 -0.25 0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7592 1029.2892 1036.8748 Red. masses -- 1.6675 1.3926 1.3613 Frc consts -- 0.9508 0.8693 0.8623 IR Inten -- 0.0000 0.0000 187.9661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.04 2 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.04 3 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 0.07 4 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 5 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 6 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.01 8 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 -0.01 10 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 11 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 0.49 13 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 0.49 14 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1098.9244 1163.4958 1194.4639 Red. masses -- 1.8800 1.4192 1.0640 Frc consts -- 1.3376 1.1319 0.8944 IR Inten -- 3.3440 16.1486 3.3870 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 2 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 3 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 4 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 5 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 8 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 9 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 10 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 11 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 12 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 13 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 14 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 15 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 16 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 25 26 27 A A A Frequencies -- 1268.1054 1314.9376 1330.1190 Red. masses -- 1.3568 1.2516 1.1723 Frc consts -- 1.2856 1.2751 1.2220 IR Inten -- 0.0114 7.3696 33.1726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 2 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 3 1 0.67 0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 4 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 5 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 6 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 7 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 8 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 9 1 0.00 0.04 0.00 -0.17 -0.34 0.00 -0.06 -0.04 0.00 10 1 0.00 0.04 0.00 0.17 -0.34 0.00 -0.06 0.04 0.00 11 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 12 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 13 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 14 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 15 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 16 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 28 29 30 A A A Frequencies -- 1354.5911 1377.9988 1414.5891 Red. masses -- 1.5120 1.7684 6.0157 Frc consts -- 1.6346 1.9785 7.0924 IR Inten -- 2.0919 4.0431 23.3704 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.00 0.04 0.10 0.00 0.19 0.31 0.00 2 6 -0.07 0.04 0.00 0.04 -0.10 0.00 0.19 -0.31 0.00 3 1 0.20 -0.03 0.00 -0.53 -0.03 0.00 0.08 -0.06 0.00 4 6 -0.08 -0.05 0.00 0.07 -0.01 0.00 -0.19 -0.13 0.00 5 6 0.08 -0.05 0.00 0.07 0.01 0.00 -0.19 0.13 0.00 6 6 0.03 0.05 0.00 -0.02 0.12 0.00 0.00 -0.21 0.00 7 6 -0.03 0.05 0.00 -0.02 -0.12 0.00 0.00 0.21 0.00 8 1 -0.20 -0.03 0.00 -0.53 0.03 0.00 0.08 0.06 0.00 9 1 -0.15 -0.31 0.00 -0.12 -0.12 0.00 0.24 0.36 0.00 10 1 0.15 -0.31 0.00 -0.12 0.12 0.00 0.24 -0.36 0.00 11 6 -0.04 -0.05 0.00 -0.06 -0.02 0.00 -0.05 0.02 0.00 12 1 0.35 -0.04 0.00 0.34 -0.04 0.00 0.23 -0.02 0.00 13 1 0.15 0.41 0.00 0.04 0.19 0.00 -0.06 -0.12 0.00 14 6 0.04 -0.05 0.00 -0.06 0.02 0.00 -0.05 -0.02 0.00 15 1 -0.35 -0.04 0.00 0.34 0.04 0.00 0.23 0.02 0.00 16 1 -0.15 0.41 0.00 0.04 -0.19 0.00 -0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1715.4705 1748.4983 1748.5818 Red. masses -- 10.1018 9.7322 9.4656 Frc consts -- 17.5152 17.5305 17.0518 IR Inten -- 0.3041 1.3430 0.8893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.08 0.00 0.34 -0.29 0.00 0.34 -0.20 0.00 2 6 -0.14 -0.08 0.00 0.38 0.32 0.00 -0.29 -0.16 0.00 3 1 -0.04 -0.17 0.00 0.11 -0.06 0.00 0.04 -0.11 0.00 4 6 0.40 -0.18 0.00 0.06 -0.06 0.00 0.23 -0.12 0.00 5 6 0.40 0.18 0.00 0.09 0.08 0.00 -0.22 -0.11 0.00 6 6 -0.31 -0.30 0.00 -0.13 -0.12 0.00 0.24 0.14 0.00 7 6 -0.31 0.30 0.00 -0.09 0.09 0.00 -0.26 0.15 0.00 8 1 -0.04 0.17 0.00 0.12 0.08 0.00 -0.03 -0.10 0.00 9 1 -0.22 -0.05 0.00 -0.09 0.02 0.00 0.04 -0.19 0.00 10 1 -0.22 0.05 0.00 -0.08 0.01 0.00 -0.05 -0.19 0.00 11 6 0.07 0.06 0.00 -0.33 -0.22 0.00 0.26 0.15 0.00 12 1 0.01 0.06 0.00 -0.02 -0.20 0.00 -0.03 0.15 0.00 13 1 0.03 -0.01 0.00 -0.19 0.10 0.00 0.15 -0.09 0.00 14 6 0.07 -0.06 0.00 -0.29 0.19 0.00 -0.30 0.18 0.00 15 1 0.01 -0.06 0.00 -0.03 0.18 0.00 0.03 0.18 0.00 16 1 0.03 0.01 0.00 -0.17 -0.09 0.00 -0.18 -0.10 0.00 34 35 36 A A A Frequencies -- 1765.8713 2726.8491 2726.9441 Red. masses -- 9.7933 1.0956 1.0942 Frc consts -- 17.9928 4.8000 4.7938 IR Inten -- 0.0343 43.0249 37.5197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.10 -0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 4 6 0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 -0.35 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 9 1 0.03 -0.20 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 10 1 -0.03 -0.20 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 11 6 -0.19 -0.12 0.00 0.04 -0.05 0.00 -0.04 0.05 0.00 12 1 0.02 -0.12 0.00 0.04 0.47 0.00 -0.04 -0.46 0.00 13 1 -0.10 0.05 0.00 -0.50 0.18 0.00 0.48 -0.18 0.00 14 6 0.19 -0.12 0.00 0.04 0.05 0.00 0.04 0.05 0.00 15 1 -0.02 -0.12 0.00 0.04 -0.46 0.00 0.04 -0.47 0.00 16 1 0.10 0.05 0.00 -0.49 -0.17 0.00 -0.49 -0.18 0.00 37 38 39 A A A Frequencies -- 2744.9604 2748.5606 2755.5935 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7504 4.7594 4.8020 IR Inten -- 97.4053 38.6402 97.2060 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.54 0.00 -0.01 0.61 0.00 0.01 -0.44 0.00 4 6 0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 5 6 -0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.04 0.02 0.00 7 6 0.03 0.01 0.00 0.03 0.01 0.00 0.04 0.02 0.00 8 1 0.01 0.54 0.00 -0.01 -0.61 0.00 -0.01 -0.44 0.00 9 1 0.39 -0.20 0.00 -0.32 0.16 0.00 0.49 -0.25 0.00 10 1 -0.39 -0.20 0.00 -0.32 -0.16 0.00 -0.49 -0.25 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.06 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 13 1 -0.06 0.02 0.00 0.06 -0.02 0.00 0.05 -0.02 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.06 0.00 0.00 0.02 0.00 0.00 0.01 0.00 16 1 0.06 0.02 0.00 0.06 0.02 0.00 -0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.4306 2781.7207 2788.4696 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8069 4.8312 IR Inten -- 191.3139 239.0132 114.8426 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 4 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 9 1 0.54 -0.27 0.00 -0.03 0.02 0.00 0.06 -0.03 0.00 10 1 0.54 0.27 0.00 0.03 0.02 0.00 0.06 0.03 0.00 11 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 12 1 0.00 0.06 0.00 0.01 0.52 0.00 -0.01 -0.53 0.00 13 1 0.07 -0.03 0.00 0.43 -0.19 0.00 -0.42 0.18 0.00 14 6 -0.01 0.00 0.00 0.04 -0.03 0.00 0.04 -0.03 0.00 15 1 0.00 -0.06 0.00 -0.01 0.52 0.00 -0.01 0.53 0.00 16 1 0.07 0.03 0.00 -0.43 -0.19 0.00 -0.42 -0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.81324 766.194971327.00821 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 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 0.11304 0.06527 Rotational constants (GHZ): 3.21808 2.35546 1.36001 Zero-point vibrational energy 325787.5 (Joules/Mol) 77.86508 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 10.67 280.18 485.20 556.06 591.42 (Kelvin) 604.15 681.33 797.01 829.75 856.42 1018.33 1158.95 1176.36 1203.64 1288.91 1369.03 1373.00 1379.67 1415.41 1480.92 1491.83 1581.11 1674.01 1718.57 1824.52 1891.90 1913.74 1948.95 1982.63 2035.28 2468.18 2515.70 2515.82 2540.69 3923.32 3923.46 3949.38 3954.56 3964.68 3977.39 4002.27 4011.98 Zero-point correction= 0.124086 (Hartree/Particle) Thermal correction to Energy= 0.131215 Thermal correction to Enthalpy= 0.132159 Thermal correction to Gibbs Free Energy= 0.090989 Sum of electronic and zero-point Energies= 0.211377 Sum of electronic and thermal Energies= 0.218505 Sum of electronic and thermal Enthalpies= 0.219450 Sum of electronic and thermal Free Energies= 0.178279 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.338 27.503 86.650 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.561 21.541 18.978 Vibration 1 0.593 1.987 8.604 Vibration 2 0.635 1.847 2.182 Vibration 3 0.718 1.601 1.225 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 0.140690D-41 -41.851737 -96.367185 Total V=0 0.167376D+16 15.223693 35.053849 Vib (Bot) 0.124740D-54 -54.903996 -126.421122 Vib (Bot) 1 0.279334D+02 1.446124 3.329825 Vib (Bot) 2 0.102596D+01 0.011129 0.025627 Vib (Bot) 3 0.551582D+00 -0.258390 -0.594964 Vib (Bot) 4 0.465694D+00 -0.331899 -0.764226 Vib (Bot) 5 0.430070D+00 -0.366460 -0.843806 Vib (Bot) 6 0.418191D+00 -0.378625 -0.871816 Vib (Bot) 7 0.355123D+00 -0.449621 -1.035290 Vib (Bot) 8 0.282219D+00 -0.549413 -1.265071 Vib (Bot) 9 0.265102D+00 -0.576587 -1.327641 Vib (Bot) 10 0.252081D+00 -0.598460 -1.378006 Vib (V=0) 0.148400D+03 2.171434 4.999912 Vib (V=0) 1 0.284379D+02 1.453898 3.347723 Vib (V=0) 2 0.164131D+01 0.215191 0.495495 Vib (V=0) 3 0.124448D+01 0.094986 0.218714 Vib (V=0) 4 0.118328D+01 0.073087 0.168290 Vib (V=0) 5 0.115952D+01 0.064277 0.148002 Vib (V=0) 6 0.115183D+01 0.061389 0.141353 Vib (V=0) 7 0.111328D+01 0.046604 0.107311 Vib (V=0) 8 0.107415D+01 0.031065 0.071529 Vib (V=0) 9 0.106593D+01 0.027729 0.063849 Vib (V=0) 10 0.105995D+01 0.025286 0.058222 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270310D+06 5.431862 12.507324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029472 0.000089459 -0.000000362 2 6 0.000084804 -0.000018344 -0.000000010 3 1 0.000049588 0.000038635 -0.000000175 4 6 -0.000040495 0.000020425 0.000000054 5 6 0.000000147 -0.000047031 0.000000004 6 6 -0.000038277 -0.000134020 0.000000188 7 6 -0.000134910 0.000032333 0.000000041 8 1 0.000057418 0.000024913 -0.000000259 9 1 -0.000028192 0.000019609 0.000000053 10 1 0.000002886 -0.000033963 0.000000033 11 6 0.000012761 0.000004412 0.000000724 12 1 -0.000002056 -0.000025371 -0.000000278 13 1 -0.000006129 0.000035368 -0.000000172 14 6 0.000008563 0.000006224 0.000000052 15 1 -0.000023248 0.000010290 0.000000108 16 1 0.000027668 -0.000022937 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134910 RMS 0.000039190 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125605 RMS 0.000035129 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 --- 0.00001 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04438 0.04450 0.08569 0.08589 Eigenvalues --- 0.10407 0.10591 0.10777 0.10932 0.11209 Eigenvalues --- 0.11224 0.14608 0.14735 0.15352 0.16553 Eigenvalues --- 0.18514 0.26233 0.26377 0.26899 0.26944 Eigenvalues --- 0.27526 0.27959 0.28031 0.28083 0.37874 Eigenvalues --- 0.38714 0.39887 0.42587 0.66322 0.71770 Eigenvalues --- 0.75015 0.76599 Angle between quadratic step and forces= 41.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027855 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81102 -0.00004 0.00000 -0.00013 -0.00013 2.81089 R2 2.78453 -0.00007 0.00000 -0.00017 -0.00017 2.78435 R3 2.53901 0.00000 0.00000 0.00001 0.00001 2.53902 R4 2.78452 -0.00007 0.00000 -0.00017 -0.00017 2.78435 R5 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R6 2.05988 -0.00001 0.00000 -0.00002 -0.00002 2.05986 R7 2.54506 -0.00013 0.00000 -0.00008 -0.00008 2.54499 R8 2.54506 -0.00013 0.00000 -0.00008 -0.00008 2.54499 R9 2.05988 -0.00001 0.00000 -0.00002 -0.00002 2.05986 R10 2.75594 -0.00012 0.00000 -0.00037 -0.00037 2.75557 R11 2.05726 0.00000 0.00000 0.00006 0.00006 2.05732 R12 2.05726 0.00000 0.00000 0.00006 0.00006 2.05732 R13 2.04001 -0.00002 0.00000 -0.00005 -0.00005 2.03996 R14 2.04093 -0.00002 0.00000 -0.00011 -0.00011 2.04082 R15 2.04001 -0.00002 0.00000 -0.00005 -0.00005 2.03996 R16 2.04093 -0.00002 0.00000 -0.00011 -0.00011 2.04082 A1 2.04471 -0.00001 0.00000 0.00005 0.00005 2.04476 A2 2.14219 0.00003 0.00000 0.00011 0.00011 2.14230 A3 2.09628 -0.00003 0.00000 -0.00016 -0.00016 2.09612 A4 2.04473 -0.00001 0.00000 0.00003 0.00003 2.04476 A5 2.14218 0.00003 0.00000 0.00012 0.00012 2.14230 A6 2.09627 -0.00003 0.00000 -0.00015 -0.00015 2.09612 A7 2.02988 0.00007 0.00000 0.00062 0.00062 2.03050 A8 2.13232 -0.00002 0.00000 -0.00013 -0.00013 2.13219 A9 2.12099 -0.00005 0.00000 -0.00050 -0.00050 2.12050 A10 2.13231 -0.00002 0.00000 -0.00012 -0.00012 2.13219 A11 2.02988 0.00007 0.00000 0.00062 0.00062 2.03050 A12 2.12099 -0.00006 0.00000 -0.00050 -0.00050 2.12050 A13 2.10615 0.00002 0.00000 0.00008 0.00008 2.10623 A14 2.12981 -0.00005 0.00000 -0.00039 -0.00039 2.12942 A15 2.04723 0.00002 0.00000 0.00031 0.00031 2.04754 A16 2.10615 0.00002 0.00000 0.00008 0.00008 2.10623 A17 2.12981 -0.00005 0.00000 -0.00039 -0.00039 2.12942 A18 2.04723 0.00002 0.00000 0.00031 0.00031 2.04754 A19 2.15338 0.00000 0.00000 0.00004 0.00004 2.15342 A20 2.15840 0.00002 0.00000 0.00027 0.00027 2.15867 A21 1.97141 -0.00003 0.00000 -0.00031 -0.00031 1.97110 A22 2.15338 0.00000 0.00000 0.00004 0.00004 2.15342 A23 2.15840 0.00003 0.00000 0.00027 0.00027 2.15867 A24 1.97141 -0.00003 0.00000 -0.00031 -0.00031 1.97110 D1 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D2 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D3 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D4 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D5 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D6 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D7 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D8 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D14 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D15 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D16 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D23 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D25 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D26 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D27 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D28 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D30 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D31 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000859 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-1.750559D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4875 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4735 -DE/DX = -0.0001 ! ! R3 R(1,14) 1.3436 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4735 -DE/DX = -0.0001 ! ! R5 R(2,11) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.09 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3468 -DE/DX = -0.0001 ! ! R8 R(5,6) 1.3468 -DE/DX = -0.0001 ! ! R9 R(5,8) 1.09 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4584 -DE/DX = -0.0001 ! ! R11 R(6,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,13) 1.08 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0795 -DE/DX = 0.0 ! ! R16 R(14,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.1535 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.7387 -DE/DX = 0.0 ! ! A3 A(4,1,14) 120.1078 -DE/DX = 0.0 ! ! A4 A(1,2,5) 117.1544 -DE/DX = 0.0 ! ! A5 A(1,2,11) 122.7381 -DE/DX = 0.0 ! ! A6 A(5,2,11) 120.1075 -DE/DX = 0.0 ! ! A7 A(1,4,3) 116.3033 -DE/DX = 0.0001 ! ! A8 A(1,4,7) 122.1728 -DE/DX = 0.0 ! ! A9 A(3,4,7) 121.5239 -DE/DX = -0.0001 ! ! A10 A(2,5,6) 122.1725 -DE/DX = 0.0 ! ! A11 A(2,5,8) 116.3036 -DE/DX = 0.0001 ! ! A12 A(6,5,8) 121.524 -DE/DX = -0.0001 ! ! A13 A(5,6,7) 120.6733 -DE/DX = 0.0 ! ! A14 A(5,6,9) 122.0293 -DE/DX = 0.0 ! ! A15 A(7,6,9) 117.2974 -DE/DX = 0.0 ! ! A16 A(4,7,6) 120.6735 -DE/DX = 0.0 ! ! A17 A(4,7,10) 122.029 -DE/DX = 0.0 ! ! A18 A(6,7,10) 117.2975 -DE/DX = 0.0 ! ! A19 A(2,11,12) 123.3796 -DE/DX = 0.0 ! ! A20 A(2,11,13) 123.6671 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9532 -DE/DX = 0.0 ! ! A22 A(1,14,15) 123.3795 -DE/DX = 0.0 ! ! A23 A(1,14,16) 123.6671 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9534 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.0009 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -179.9992 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -179.9986 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) 0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.9987 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -0.0013 -DE/DX = 0.0 ! ! D7 D(14,1,4,3) -0.0017 -DE/DX = 0.0 ! ! D8 D(14,1,4,7) 179.9982 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) -180.0003 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -0.0002 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 0.0002 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -179.9997 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 0.0001 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) 180.0002 -DE/DX = 0.0 ! ! D15 D(11,2,5,6) 180.0002 -DE/DX = 0.0 ! ! D16 D(11,2,5,8) 0.0003 -DE/DX = 0.0 ! ! D17 D(1,2,11,12) -180.0003 -DE/DX = 0.0 ! ! D18 D(1,2,11,13) 0.0003 -DE/DX = 0.0 ! ! D19 D(5,2,11,12) -0.0004 -DE/DX = 0.0 ! ! D20 D(5,2,11,13) -179.9999 -DE/DX = 0.0 ! ! D21 D(1,4,7,6) 0.0007 -DE/DX = 0.0 ! ! D22 D(1,4,7,10) -179.9996 -DE/DX = 0.0 ! ! D23 D(3,4,7,6) 180.0006 -DE/DX = 0.0 ! ! D24 D(3,4,7,10) 0.0004 -DE/DX = 0.0 ! ! D25 D(2,5,6,7) -0.0007 -DE/DX = 0.0 ! ! D26 D(2,5,6,9) -180.0004 -DE/DX = 0.0 ! ! D27 D(8,5,6,7) 179.9992 -DE/DX = 0.0 ! ! D28 D(8,5,6,9) -0.0005 -DE/DX = 0.0 ! ! D29 D(5,6,7,4) 0.0004 -DE/DX = 0.0 ! ! D30 D(5,6,7,10) -179.9994 -DE/DX = 0.0 ! ! D31 D(9,6,7,4) -179.9999 -DE/DX = 0.0 ! ! D32 D(9,6,7,10) 0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RPM6|ZDO|C8H8|CT1515|12-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,2.0773714532,1.175035379,0.0000575389|C,1.325812 5266,2.4587408408,0.0003374102|H,4.0853054848,0.3083768043,-0.00035836 29|C,3.5485903135,1.2571295819,-0.0001760922|C,2.1174903527,3.70150739 88,0.0003356828|C,3.4642589205,3.6938480621,0.0000917169|C,4.201095846 ,2.4352973862,-0.0001679039|H,1.5528496501,4.6339083079,0.0005449526|H ,4.0468686326,4.6134856648,0.0000844366|H,5.2882087256,2.493221898,-0. 0003479923|C,-0.0166083128,2.5147901769,0.0005816306|H,-0.572424572,3. 4402342886,0.0007899485|H,-0.6523081479,1.6416844046,0.0005987887|C,1. 4691923063,-0.0230230512,0.0000036004|H,2.0041582452,-0.9606741825,-0. 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