Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5484. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\o-xylylene fragment pm 6 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 -2.99318 -0.55025 -0.09977 C -1.69526 -0.55933 -0.09976 C -0.86126 0.73668 -0.09978 C -1.60666 2.00771 -0.09939 C -3.14518 1.91518 -0.09923 C -3.77173 0.77846 -0.09952 H 1.02259 -0.15102 -0.10001 H -3.55391 -1.49659 -0.09985 H -1.13047 -1.50365 -0.09999 C 0.46845 0.76431 -0.10003 H -3.69242 2.86963 -0.09915 H -4.87137 0.75209 -0.09942 H 0.98409 1.70188 -0.10024 C -0.93071 3.15313 -0.09928 H 0.13924 3.14293 -0.09928 H -1.45686 4.08484 -0.09919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.298 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.5412 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4735 estimate D2E/DX2 ! ! R7 R(3,10) 1.33 estimate D2E/DX2 ! ! R8 R(4,5) 1.5413 estimate D2E/DX2 ! ! R9 R(4,14) 1.33 estimate D2E/DX2 ! ! R10 R(5,6) 1.298 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,13) 1.07 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7688 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.2467 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.9845 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.3607 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.2842 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.355 estimate D2E/DX2 ! ! A7 A(2,3,4) 116.8484 estimate D2E/DX2 ! ! A8 A(2,3,10) 123.9522 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.1994 estimate D2E/DX2 ! ! A10 A(3,4,5) 116.9479 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.0639 estimate D2E/DX2 ! ! A12 A(5,4,14) 123.9881 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.3051 estimate D2E/DX2 ! ! A14 A(4,5,11) 116.386 estimate D2E/DX2 ! ! A15 A(6,5,11) 121.3089 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.769 estimate D2E/DX2 ! ! A17 A(1,6,12) 118.9942 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.2367 estimate D2E/DX2 ! ! A19 A(3,10,7) 120.0 estimate D2E/DX2 ! ! A20 A(3,10,13) 120.0 estimate D2E/DX2 ! ! A21 A(7,10,13) 120.0 estimate D2E/DX2 ! ! A22 A(4,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(4,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0124 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9944 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0096 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.993 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.9905 estimate D2E/DX2 ! ! D8 D(8,1,6,12) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0185 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9867 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.996 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0012 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.01 estimate D2E/DX2 ! ! D14 D(2,3,4,14) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(10,3,4,14) -0.0003 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -0.0133 estimate D2E/DX2 ! ! D18 D(2,3,10,13) 179.9867 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 179.9813 estimate D2E/DX2 ! ! D20 D(4,3,10,13) -0.0187 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.0042 estimate D2E/DX2 ! ! D22 D(3,4,5,11) -179.9876 estimate D2E/DX2 ! ! D23 D(14,4,5,6) 179.9909 estimate D2E/DX2 ! ! D24 D(14,4,5,11) 0.0074 estimate D2E/DX2 ! ! D25 D(3,4,14,15) -0.0123 estimate D2E/DX2 ! ! D26 D(3,4,14,16) 179.9877 estimate D2E/DX2 ! ! D27 D(5,4,14,15) 179.9928 estimate D2E/DX2 ! ! D28 D(5,4,14,16) -0.0072 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.0112 estimate D2E/DX2 ! ! D30 D(4,5,6,12) -179.9988 estimate D2E/DX2 ! ! D31 D(11,5,6,1) 179.9938 estimate D2E/DX2 ! ! D32 D(11,5,6,12) -0.0162 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 -2.993184 -0.550248 -0.099774 2 6 0 -1.695260 -0.559333 -0.099763 3 6 0 -0.861258 0.736683 -0.099780 4 6 0 -1.606664 2.007712 -0.099385 5 6 0 -3.145180 1.915177 -0.099233 6 6 0 -3.771729 0.778461 -0.099519 7 1 0 1.022591 -0.151018 -0.100012 8 1 0 -3.553915 -1.496594 -0.099854 9 1 0 -1.130471 -1.503655 -0.099991 10 6 0 0.468455 0.764314 -0.100026 11 1 0 -3.692421 2.869633 -0.099151 12 1 0 -4.871366 0.752094 -0.099417 13 1 0 0.984088 1.701876 -0.100238 14 6 0 -0.930714 3.153134 -0.099278 15 1 0 0.139238 3.142934 -0.099278 16 1 0 -1.456855 4.084839 -0.099190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.297956 0.000000 3 C 2.490241 1.541174 0.000000 4 C 2.909570 2.568573 1.473480 0.000000 5 C 2.470107 2.868008 2.570048 1.541297 0.000000 6 C 1.540000 2.470104 2.910771 2.489692 1.297956 7 H 4.035570 2.748351 2.082523 3.401925 4.651825 8 H 1.099995 2.081600 3.498275 4.008984 3.436168 9 H 2.092530 1.100332 2.256455 3.543509 3.968308 10 C 3.702839 2.536474 1.330000 2.419123 3.792472 11 H 3.490634 3.968181 3.544709 2.256833 1.100209 12 H 2.285533 3.436203 4.010138 3.497836 2.081461 13 H 4.570641 3.505991 2.082523 2.608741 4.134774 14 C 4.238965 3.790375 2.417449 1.330000 2.537006 15 H 4.842691 4.131847 2.605961 2.082523 3.506392 16 H 4.883067 4.650287 3.400718 2.082523 2.749159 6 7 8 9 10 6 C 0.000000 7 H 4.883588 0.000000 8 H 2.285458 4.770218 0.000000 9 H 3.490601 2.542695 2.423454 0.000000 10 C 4.240207 1.070000 4.614235 2.774932 0.000000 11 H 2.092676 5.599614 4.368424 5.068456 4.663181 12 H 1.099953 5.962746 2.606199 4.368375 5.339835 13 H 4.844636 1.853294 5.551908 3.840155 1.070000 14 C 3.702762 3.838336 5.338648 4.661071 2.768417 15 H 4.570163 3.410342 5.929974 4.816943 2.401294 16 H 4.036184 4.908171 5.962387 5.598017 3.838321 11 12 13 14 15 11 H 0.000000 12 H 2.423610 0.000000 13 H 4.820104 5.931984 0.000000 14 C 2.776221 4.614514 2.402627 0.000000 15 H 3.841394 5.551780 1.670455 1.070000 0.000000 16 H 2.544500 4.771381 3.411264 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.853971 -0.771830 0.000032 2 6 0 0.737836 -1.434349 -0.000132 3 6 0 -0.636011 -0.735950 0.000016 4 6 0 -0.633485 0.737528 -0.000068 5 6 0 0.741652 1.433657 -0.000057 6 6 0 1.856019 0.768169 0.000103 7 1 0 -1.814899 -2.452668 -0.000129 8 1 0 2.815483 -1.306137 0.000011 9 1 0 0.726475 -2.534622 -0.000137 10 6 0 -1.798115 -1.382800 0.000111 11 1 0 0.732749 2.533830 0.000094 12 1 0 2.818821 1.300060 0.000125 13 1 0 -2.716256 -0.833330 0.000427 14 6 0 -1.794899 1.385615 -0.000053 15 1 0 -2.713625 0.837122 -0.000179 16 1 0 -1.810545 2.455501 0.000085 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3138020 2.2830647 1.3517607 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 186.5072745802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109219977909 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0044 ********************************************************************** 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 -- -1.08318 -1.02516 -0.98088 -0.91337 -0.82153 Alpha occ. eigenvalues -- -0.75693 -0.70391 -0.62229 -0.61452 -0.58467 Alpha occ. eigenvalues -- -0.52907 -0.52049 -0.50132 -0.48679 -0.48446 Alpha occ. eigenvalues -- -0.44021 -0.41563 -0.40312 -0.39673 -0.32956 Alpha virt. eigenvalues -- -0.01272 0.04394 0.04664 0.09685 0.13112 Alpha virt. eigenvalues -- 0.13214 0.15420 0.15506 0.19833 0.19893 Alpha virt. eigenvalues -- 0.20718 0.21267 0.21270 0.21925 0.22290 Alpha virt. eigenvalues -- 0.22718 0.22721 0.23481 0.23533 0.25042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.133727 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.173673 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.940622 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.940811 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.173417 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133803 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841291 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851893 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847657 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.375603 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847609 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851899 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.835577 0.000000 0.000000 0.000000 14 C 0.000000 4.375511 0.000000 0.000000 15 H 0.000000 0.000000 0.835553 0.000000 16 H 0.000000 0.000000 0.000000 0.841355 Mulliken charges: 1 1 C -0.133727 2 C -0.173673 3 C 0.059378 4 C 0.059189 5 C -0.173417 6 C -0.133803 7 H 0.158709 8 H 0.148107 9 H 0.152343 10 C -0.375603 11 H 0.152391 12 H 0.148101 13 H 0.164423 14 C -0.375511 15 H 0.164447 16 H 0.158645 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014381 2 C -0.021330 3 C 0.059378 4 C 0.059189 5 C -0.021025 6 C 0.014298 10 C -0.052471 14 C -0.052419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5202 Y= -0.0001 Z= 0.0002 Tot= 0.5202 N-N= 1.865072745802D+02 E-N=-3.227772195355D+02 KE=-2.479126120878D+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 -0.078271135 0.031080111 0.000016753 2 6 0.081118160 0.027608658 -0.000020351 3 6 -0.038079803 -0.034842563 0.000022971 4 6 -0.048652230 -0.015951626 -0.000006611 5 6 0.063991485 0.057066975 -0.000017520 6 6 -0.011188280 -0.083447109 -0.000002376 7 1 0.010049377 -0.000602178 -0.000008346 8 1 -0.004364383 0.009328960 -0.000000771 9 1 0.001998923 0.007133875 0.000007194 10 6 0.001245461 -0.018817705 -0.000004686 11 1 0.007215668 -0.001716868 0.000008825 12 1 0.005976653 -0.008389675 -0.000006567 13 1 0.013016717 0.001227559 0.000001751 14 6 -0.015914781 0.010483989 0.000006089 15 1 0.007453972 0.010771822 -0.000001973 16 1 0.004404196 0.009065776 0.000005617 ------------------------------------------------------------------- Cartesian Forces: Max 0.083447109 RMS 0.027289676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056392186 RMS 0.015875963 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 --- 0.00600 0.00915 0.01187 0.01551 0.01651 Eigenvalues --- 0.01860 0.01910 0.02269 0.02695 0.03015 Eigenvalues --- 0.03015 0.03015 0.03015 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22386 0.24451 0.25000 Eigenvalues --- 0.25000 0.27880 0.28049 0.28447 0.33645 Eigenvalues --- 0.33659 0.33683 0.33687 0.34684 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.59506 0.59506 Eigenvalues --- 0.64160 0.66501 RFO step: Lambda=-4.50133419D-02 EMin= 6.00408594D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.832 Iteration 1 RMS(Cart)= 0.09714032 RMS(Int)= 0.00252454 Iteration 2 RMS(Cart)= 0.00365204 RMS(Int)= 0.00003765 Iteration 3 RMS(Cart)= 0.00000776 RMS(Int)= 0.00003750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45278 0.05633 0.00000 0.06578 0.06582 2.51860 R2 2.91018 -0.05194 0.00000 -0.12709 -0.12701 2.78316 R3 2.07869 -0.00580 0.00000 -0.01265 -0.01265 2.06604 R4 2.91240 -0.04000 0.00000 -0.10290 -0.10293 2.80946 R5 2.07933 -0.00510 0.00000 -0.01112 -0.01112 2.06821 R6 2.78447 0.02614 0.00000 0.05144 0.05137 2.83584 R7 2.51334 0.02393 0.00000 0.03112 0.03112 2.54446 R8 2.91263 -0.04015 0.00000 -0.10331 -0.10335 2.80928 R9 2.51334 0.02405 0.00000 0.03128 0.03128 2.54462 R10 2.45278 0.05639 0.00000 0.06585 0.06589 2.51868 R11 2.07909 -0.00508 0.00000 -0.01108 -0.01108 2.06801 R12 2.07861 -0.00577 0.00000 -0.01259 -0.01259 2.06602 R13 2.02201 0.00572 0.00000 0.01141 0.01141 2.03342 R14 2.02201 0.00735 0.00000 0.01466 0.01466 2.03666 R15 2.02201 0.00735 0.00000 0.01466 0.01466 2.03667 R16 2.02201 0.00573 0.00000 0.01143 0.01143 2.03343 A1 2.10781 -0.00314 0.00000 -0.00282 -0.00270 2.10511 A2 2.09870 0.01041 0.00000 0.03732 0.03727 2.13597 A3 2.07667 -0.00728 0.00000 -0.03451 -0.03456 2.04211 A4 2.13560 0.00252 0.00000 0.00823 0.00823 2.14383 A5 2.11681 0.00433 0.00000 0.01858 0.01858 2.13539 A6 2.03078 -0.00685 0.00000 -0.02681 -0.02682 2.00396 A7 2.03939 0.00068 0.00000 -0.00526 -0.00538 2.03401 A8 2.16337 -0.02639 0.00000 -0.07087 -0.07081 2.09256 A9 2.08042 0.02571 0.00000 0.07613 0.07619 2.15661 A10 2.04113 0.00036 0.00000 -0.00615 -0.00627 2.03486 A11 2.07806 0.02615 0.00000 0.07738 0.07744 2.15550 A12 2.16400 -0.02651 0.00000 -0.07123 -0.07117 2.09283 A13 2.13463 0.00269 0.00000 0.00874 0.00875 2.14338 A14 2.03132 -0.00696 0.00000 -0.02719 -0.02719 2.00413 A15 2.11724 0.00428 0.00000 0.01845 0.01844 2.13568 A16 2.10782 -0.00311 0.00000 -0.00275 -0.00263 2.10519 A17 2.07684 -0.00731 0.00000 -0.03463 -0.03468 2.04216 A18 2.09853 0.01042 0.00000 0.03737 0.03731 2.13584 A19 2.09440 0.00388 0.00000 0.01575 0.01575 2.11015 A20 2.09440 0.00899 0.00000 0.03652 0.03652 2.13091 A21 2.09440 -0.01287 0.00000 -0.05227 -0.05227 2.04213 A22 2.09440 0.00903 0.00000 0.03665 0.03665 2.13104 A23 2.09440 0.00387 0.00000 0.01572 0.01572 2.11011 A24 2.09440 -0.01290 0.00000 -0.05237 -0.05237 2.04203 D1 -0.00022 0.00000 0.00000 0.00005 0.00005 -0.00016 D2 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D3 3.14149 0.00000 0.00000 0.00003 0.00003 3.14152 D4 0.00017 0.00000 0.00000 -0.00005 -0.00005 0.00012 D5 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D6 -3.14147 0.00000 0.00000 -0.00003 -0.00003 -3.14150 D7 3.14143 0.00000 0.00000 0.00004 0.00004 3.14146 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 0.00032 0.00000 0.00000 -0.00007 -0.00007 0.00026 D10 -3.14136 0.00000 0.00000 -0.00002 -0.00002 -3.14138 D11 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14151 D12 -0.00002 0.00001 0.00000 0.00006 0.00006 0.00004 D13 -0.00017 0.00000 0.00000 0.00002 0.00002 -0.00015 D14 3.14150 0.00000 0.00000 -0.00001 -0.00001 3.14149 D15 3.14151 0.00000 0.00000 -0.00002 -0.00002 3.14149 D16 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D17 -0.00023 0.00000 0.00000 0.00004 0.00004 -0.00019 D18 3.14136 0.00000 0.00000 0.00002 0.00002 3.14138 D19 3.14127 0.00001 0.00000 0.00009 0.00009 3.14135 D20 -0.00033 0.00001 0.00000 0.00006 0.00006 -0.00026 D21 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D22 -3.14138 -0.00001 0.00000 -0.00006 -0.00006 -3.14144 D23 3.14143 0.00001 0.00000 0.00008 0.00007 3.14151 D24 0.00013 0.00000 0.00000 -0.00003 -0.00003 0.00010 D25 -0.00021 0.00000 0.00000 0.00005 0.00004 -0.00017 D26 3.14138 0.00001 0.00000 0.00006 0.00006 3.14144 D27 3.14147 0.00000 0.00000 0.00001 0.00001 3.14148 D28 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00010 D29 0.00020 0.00000 0.00000 -0.00006 -0.00006 0.00014 D30 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D31 3.14148 0.00000 0.00000 0.00004 0.00004 3.14153 D32 -0.00028 0.00001 0.00000 0.00008 0.00008 -0.00021 Item Value Threshold Converged? Maximum Force 0.056392 0.000450 NO RMS Force 0.015876 0.000300 NO Maximum Displacement 0.372503 0.001800 NO RMS Displacement 0.098775 0.001200 NO Predicted change in Energy=-2.389852D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999706 -0.515267 -0.099756 2 6 0 -1.666932 -0.521283 -0.099781 3 6 0 -0.855236 0.724284 -0.099780 4 6 0 -1.613917 2.019040 -0.099405 5 6 0 -3.097292 1.921033 -0.099279 6 6 0 -3.743994 0.755614 -0.099519 7 1 0 0.989433 -0.303442 -0.100092 8 1 0 -3.589396 -1.435906 -0.099820 9 1 0 -1.085501 -1.448511 -0.099976 10 6 0 0.489137 0.649217 -0.100050 11 1 0 -3.621283 2.881776 -0.099160 12 1 0 -4.835420 0.691760 -0.099422 13 1 0 1.111745 1.528943 -0.100253 14 6 0 -1.020876 3.227967 -0.099248 15 1 0 0.051039 3.340054 -0.099229 16 1 0 -1.606446 4.130732 -0.099118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332787 0.000000 3 C 2.476941 1.486703 0.000000 4 C 2.888446 2.540876 1.500663 0.000000 5 C 2.438253 2.830342 2.541460 1.486608 0.000000 6 C 1.472787 2.438165 2.888927 2.476584 1.332826 7 H 3.994759 2.665283 2.111641 3.488747 4.652914 8 H 1.093303 2.128944 3.484545 3.979845 3.392817 9 H 2.129583 1.094447 2.184962 3.507582 3.924427 10 C 3.678049 2.453305 1.346468 2.509831 3.805258 11 H 3.453441 3.924321 3.507960 2.184909 1.094346 12 H 2.196989 3.392755 3.980317 3.484215 2.128897 13 H 4.591604 3.453184 2.125204 2.769374 4.227260 14 C 4.234096 3.804506 2.509157 1.346553 2.453483 15 H 4.916354 4.226268 2.768318 2.125361 3.453347 16 H 4.850409 4.652408 3.488295 2.111705 2.665593 6 7 8 9 10 6 C 0.000000 7 H 4.850457 0.000000 8 H 2.196966 4.716795 0.000000 9 H 3.453368 2.369923 2.503927 0.000000 10 C 4.234468 1.076037 4.580630 2.622965 0.000000 11 H 2.129700 5.603956 4.317800 5.018124 4.677592 12 H 1.093293 5.909260 2.465672 4.317714 5.324727 13 H 4.916934 1.836463 5.557973 3.700422 1.077757 14 C 3.678029 4.063520 5.324379 4.676925 2.988326 15 H 4.591470 3.762399 6.005211 4.921593 2.726267 16 H 3.995063 5.138141 5.909276 5.603511 4.063547 11 12 13 14 15 11 H 0.000000 12 H 2.504057 0.000000 13 H 4.922572 6.005802 0.000000 14 C 2.623350 4.580731 2.726675 0.000000 15 H 3.700806 5.557962 2.098861 1.077759 0.000000 16 H 2.370539 4.717287 3.762695 1.076047 1.836418 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.845122 -0.737159 0.000013 2 6 0 0.697754 -1.415294 -0.000120 3 6 0 -0.631785 -0.750003 0.000006 4 6 0 -0.630664 0.750660 -0.000048 5 6 0 0.699221 1.415047 -0.000018 6 6 0 1.845875 0.735628 0.000091 7 1 0 -1.705124 -2.568511 -0.000082 8 1 0 2.818972 -1.234078 -0.000018 9 1 0 0.664057 -2.509222 -0.000159 10 6 0 -1.754301 -1.493598 0.000104 11 1 0 0.666416 2.508902 0.000097 12 1 0 2.820199 1.231594 0.000111 13 1 0 -2.735906 -1.048614 0.000391 14 6 0 -1.752968 1.494728 -0.000060 15 1 0 -2.734804 1.050247 -0.000185 16 1 0 -1.703345 2.569630 0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1695469 2.3545856 1.3509758 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 186.3782192336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\o-xylylene fragment pm 6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 -0.000308 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.889846571351E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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 -0.019046016 0.005318201 0.000009308 2 6 0.021424766 0.004876923 -0.000012884 3 6 -0.008062654 0.003017559 0.000016205 4 6 -0.001011301 -0.008311984 -0.000009228 5 6 0.014779320 0.016155758 -0.000016128 6 6 -0.004706193 -0.019160037 0.000007788 7 1 0.005264756 0.000760824 -0.000005705 8 1 0.000864855 0.002197081 -0.000001726 9 1 -0.002008115 0.000713833 0.000004341 10 6 -0.012072606 0.002195000 0.000000132 11 1 -0.000378597 -0.002073178 0.000005805 12 1 0.002331320 -0.000329532 -0.000003779 13 1 0.003384091 -0.001784604 0.000004046 14 6 -0.004098222 -0.011601675 0.000000605 15 1 0.000092900 0.003811830 -0.000002500 16 1 0.003241698 0.004214002 0.000003720 ------------------------------------------------------------------- Cartesian Forces: Max 0.021424766 RMS 0.006913991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013475232 RMS 0.003563335 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= -2.02D-02 DEPred=-2.39D-02 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.47D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00599 0.00942 0.01216 0.01587 0.01683 Eigenvalues --- 0.01919 0.01949 0.02294 0.02714 0.03015 Eigenvalues --- 0.03015 0.03015 0.03015 0.15490 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16441 0.22000 0.22417 0.24415 0.25000 Eigenvalues --- 0.26025 0.27869 0.27937 0.29813 0.33592 Eigenvalues --- 0.33652 0.33670 0.33685 0.37057 0.37212 Eigenvalues --- 0.37230 0.37230 0.39825 0.59506 0.61355 Eigenvalues --- 0.64074 0.64693 RFO step: Lambda=-2.65814730D-03 EMin= 5.98541446D-03 Quartic linear search produced a step of 0.12765. Iteration 1 RMS(Cart)= 0.01992253 RMS(Int)= 0.00031188 Iteration 2 RMS(Cart)= 0.00033213 RMS(Int)= 0.00001171 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51860 0.01348 0.00840 0.01727 0.02566 2.54426 R2 2.78316 -0.00931 -0.01621 -0.02224 -0.03848 2.74468 R3 2.06604 -0.00232 -0.00161 -0.00656 -0.00818 2.05787 R4 2.80946 -0.00749 -0.01314 -0.02133 -0.03446 2.77500 R5 2.06821 -0.00167 -0.00142 -0.00456 -0.00598 2.06222 R6 2.83584 -0.01080 0.00656 -0.04095 -0.03437 2.80148 R7 2.54446 -0.00348 0.00397 -0.00925 -0.00528 2.53917 R8 2.80928 -0.00748 -0.01319 -0.02127 -0.03445 2.77483 R9 2.54462 -0.00355 0.00399 -0.00939 -0.00539 2.53922 R10 2.51868 0.01345 0.00841 0.01722 0.02562 2.54430 R11 2.06801 -0.00164 -0.00141 -0.00446 -0.00587 2.06214 R12 2.06602 -0.00231 -0.00161 -0.00654 -0.00815 2.05788 R13 2.03342 0.00177 0.00146 0.00432 0.00578 2.03919 R14 2.03666 0.00050 0.00187 0.00020 0.00207 2.03873 R15 2.03667 0.00049 0.00187 0.00017 0.00204 2.03871 R16 2.03343 0.00177 0.00146 0.00431 0.00577 2.03920 A1 2.10511 -0.00144 -0.00035 -0.00132 -0.00170 2.10341 A2 2.13597 0.00119 0.00476 0.00045 0.00522 2.14119 A3 2.04211 0.00025 -0.00441 0.00087 -0.00352 2.03859 A4 2.14383 -0.00170 0.00105 -0.00864 -0.00759 2.13624 A5 2.13539 -0.00052 0.00237 -0.00736 -0.00498 2.13041 A6 2.00396 0.00222 -0.00342 0.01599 0.01257 2.01654 A7 2.03401 0.00317 -0.00069 0.01009 0.00944 2.04345 A8 2.09256 0.00089 -0.00904 0.01276 0.00371 2.09627 A9 2.15661 -0.00407 0.00973 -0.02285 -0.01315 2.14346 A10 2.03486 0.00305 -0.00080 0.00959 0.00883 2.04369 A11 2.15550 -0.00390 0.00989 -0.02222 -0.01235 2.14315 A12 2.09283 0.00085 -0.00909 0.01262 0.00352 2.09635 A13 2.14338 -0.00163 0.00112 -0.00835 -0.00723 2.13614 A14 2.00413 0.00218 -0.00347 0.01588 0.01241 2.01654 A15 2.13568 -0.00056 0.00235 -0.00753 -0.00518 2.13050 A16 2.10519 -0.00145 -0.00034 -0.00138 -0.00175 2.10344 A17 2.04216 0.00024 -0.00443 0.00085 -0.00356 2.03860 A18 2.13584 0.00121 0.00476 0.00053 0.00531 2.14115 A19 2.11015 0.00422 0.00201 0.02774 0.02975 2.13989 A20 2.13091 0.00175 0.00466 0.00859 0.01326 2.14417 A21 2.04213 -0.00597 -0.00667 -0.03633 -0.04300 1.99912 A22 2.13104 0.00174 0.00468 0.00848 0.01316 2.14420 A23 2.11011 0.00423 0.00201 0.02778 0.02978 2.13990 A24 2.04203 -0.00597 -0.00668 -0.03626 -0.04294 1.99909 D1 -0.00016 0.00000 0.00001 0.00016 0.00016 0.00000 D2 -3.14157 0.00000 0.00000 -0.00005 -0.00005 3.14157 D3 3.14152 0.00000 0.00000 0.00006 0.00007 3.14159 D4 0.00012 0.00000 -0.00001 -0.00014 -0.00015 -0.00003 D5 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D6 -3.14150 0.00000 0.00000 -0.00009 -0.00009 3.14159 D7 3.14146 0.00000 0.00000 0.00013 0.00013 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00026 0.00000 -0.00001 -0.00020 -0.00021 0.00004 D10 -3.14138 0.00000 0.00000 -0.00012 -0.00012 -3.14151 D11 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D12 0.00004 0.00000 0.00001 0.00007 0.00008 0.00011 D13 -0.00015 0.00000 0.00000 0.00006 0.00007 -0.00009 D14 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14148 D15 3.14149 0.00000 0.00000 -0.00003 -0.00003 3.14146 D16 -0.00005 0.00000 -0.00001 -0.00010 -0.00011 -0.00016 D17 -0.00019 0.00000 0.00001 0.00008 0.00008 -0.00011 D18 3.14138 0.00000 0.00000 0.00009 0.00009 3.14147 D19 3.14135 0.00000 0.00001 0.00017 0.00018 3.14153 D20 -0.00026 0.00000 0.00001 0.00018 0.00019 -0.00008 D21 -0.00003 0.00000 0.00001 0.00012 0.00013 0.00009 D22 -3.14144 0.00000 -0.00001 -0.00011 -0.00012 -3.14156 D23 3.14151 0.00000 0.00001 0.00020 0.00021 -3.14147 D24 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D25 -0.00017 0.00000 0.00001 0.00013 0.00013 -0.00004 D26 3.14144 0.00000 0.00001 0.00013 0.00014 3.14158 D27 3.14148 0.00000 0.00000 0.00004 0.00005 3.14153 D28 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00005 D29 0.00014 0.00000 -0.00001 -0.00018 -0.00019 -0.00005 D30 3.14159 0.00000 0.00000 -0.00004 -0.00005 3.14154 D31 3.14153 0.00000 0.00001 0.00007 0.00008 -3.14158 D32 -0.00021 0.00000 0.00001 0.00021 0.00022 0.00001 Item Value Threshold Converged? Maximum Force 0.013475 0.000450 NO RMS Force 0.003563 0.000300 NO Maximum Displacement 0.079130 0.001800 NO RMS Displacement 0.020077 0.001200 NO Predicted change in Energy=-1.543420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010728 -0.509945 -0.099706 2 6 0 -1.664367 -0.513853 -0.099847 3 6 0 -0.873978 0.723757 -0.099774 4 6 0 -1.623154 2.003004 -0.099479 5 6 0 -3.089156 1.919500 -0.099398 6 6 0 -3.744608 0.743432 -0.099474 7 1 0 1.010457 -0.266942 -0.100185 8 1 0 -3.601393 -1.424813 -0.099760 9 1 0 -1.087739 -1.440349 -0.099996 10 6 0 0.468460 0.666163 -0.100023 11 1 0 -3.614852 2.875769 -0.099217 12 1 0 -4.831505 0.676064 -0.099371 13 1 0 1.092011 1.546565 -0.100095 14 6 0 -1.016222 3.201821 -0.099258 15 1 0 0.056704 3.314624 -0.099246 16 1 0 -1.564573 4.131213 -0.099059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346367 0.000000 3 C 2.467330 1.468466 0.000000 4 C 2.870588 2.517195 1.482477 0.000000 5 C 2.430711 2.819793 2.517303 1.468379 0.000000 6 C 1.452424 2.430673 2.870697 2.467203 1.346385 7 H 4.028520 2.686195 2.128986 3.476861 4.646220 8 H 1.088976 2.140542 3.472052 3.957697 3.383314 9 H 2.136244 1.091281 2.174638 3.484731 3.910788 10 C 3.672598 2.437496 1.343673 2.482336 3.771934 11 H 3.439189 3.910745 3.484758 2.174529 1.091240 12 H 2.172981 3.383293 3.957814 3.471929 2.140540 13 H 4.589302 3.441357 2.131226 2.753263 4.197766 14 C 4.213699 3.771780 2.482143 1.343699 2.437499 15 H 4.902700 4.197538 2.752955 2.131260 3.441338 16 H 4.861246 4.646138 3.476733 2.129015 2.686266 6 7 8 9 10 6 C 0.000000 7 H 4.861224 0.000000 8 H 2.172970 4.754979 0.000000 9 H 3.439165 2.404019 2.513702 0.000000 10 C 4.213777 1.079095 4.575575 2.618998 0.000000 11 H 2.136281 5.591968 4.300603 5.001517 4.642821 12 H 1.088983 5.917582 2.434514 4.300580 5.299975 13 H 4.902847 1.815340 5.554919 3.697697 1.078852 14 C 3.672569 4.017430 5.299891 4.642721 2.938340 15 H 4.589227 3.706381 5.986981 4.890759 2.680278 16 H 4.028599 5.096523 5.917606 5.591929 4.017436 11 12 13 14 15 11 H 0.000000 12 H 2.513751 0.000000 13 H 4.890944 5.987137 0.000000 14 C 2.619004 4.575569 2.680395 0.000000 15 H 3.697690 5.554871 2.048876 1.078840 0.000000 16 H 2.404118 4.755092 3.706460 1.079100 1.815312 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.847520 -0.726357 -0.000036 2 6 0 0.687585 -1.409916 -0.000051 3 6 0 -0.619765 -0.741165 -0.000005 4 6 0 -0.619507 0.741312 0.000003 5 6 0 0.687840 1.409877 0.000076 6 6 0 1.847649 0.726067 0.000028 7 1 0 -1.745529 -2.548162 0.000021 8 1 0 2.819459 -1.217483 -0.000069 9 1 0 0.658024 -2.500797 -0.000124 10 6 0 -1.749194 -1.469073 0.000080 11 1 0 0.658405 2.500720 0.000117 12 1 0 2.819676 1.217032 0.000038 13 1 0 -2.732100 -1.024306 0.000229 14 6 0 -1.748935 1.469267 -0.000086 15 1 0 -2.731859 1.024570 -0.000202 16 1 0 -1.745240 2.548361 -0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2364880 2.3620578 1.3654924 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 186.9190758155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\o-xylylene fragment pm 6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000170 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.875764918571E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001292593 -0.003735582 -0.000000836 2 6 0.000355182 -0.004538132 0.000004893 3 6 0.001495702 0.000562222 -0.000003529 4 6 0.001347343 0.001077488 -0.000000841 5 6 -0.003811671 0.002480485 0.000003543 6 6 -0.002637973 0.002974488 -0.000000811 7 1 0.001693848 0.000778890 -0.000001522 8 1 0.001209042 -0.000787649 -0.000000299 9 1 -0.001525892 -0.000688112 -0.000001212 10 6 -0.001036003 -0.000197349 -0.000000509 11 1 -0.001362939 -0.000980511 -0.000001191 12 1 -0.000092578 0.001438003 -0.000000259 13 1 0.001877194 -0.000603475 0.000001999 14 6 -0.000708773 -0.000803733 0.000000950 15 1 0.000397166 0.001929729 -0.000000750 16 1 0.001507759 0.001093241 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.004538132 RMS 0.001479850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006031482 RMS 0.001491442 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= -1.41D-03 DEPred=-1.54D-03 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-01 DXNew= 8.4853D-01 3.4960D-01 Trust test= 9.12D-01 RLast= 1.17D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00602 0.00934 0.01215 0.01577 0.01680 Eigenvalues --- 0.01926 0.01935 0.02288 0.02716 0.03015 Eigenvalues --- 0.03015 0.03015 0.03015 0.11853 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16093 Eigenvalues --- 0.16622 0.22000 0.22311 0.24420 0.25000 Eigenvalues --- 0.27219 0.27866 0.28146 0.33432 0.33651 Eigenvalues --- 0.33669 0.33685 0.36918 0.37200 0.37230 Eigenvalues --- 0.37230 0.39322 0.41712 0.59505 0.61280 Eigenvalues --- 0.63757 0.64021 RFO step: Lambda=-4.70503130D-04 EMin= 6.01769660D-03 Quartic linear search produced a step of -0.09531. Iteration 1 RMS(Cart)= 0.00894553 RMS(Int)= 0.00003046 Iteration 2 RMS(Cart)= 0.00003055 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54426 0.00055 -0.00245 0.00689 0.00445 2.54871 R2 2.74468 0.00603 0.00367 0.00835 0.01202 2.75670 R3 2.05787 0.00001 0.00078 -0.00185 -0.00107 2.05680 R4 2.77500 0.00476 0.00328 0.00601 0.00930 2.78430 R5 2.06222 -0.00022 0.00057 -0.00198 -0.00141 2.06081 R6 2.80148 0.00462 0.00328 0.00601 0.00928 2.81075 R7 2.53917 0.00253 0.00050 0.00331 0.00381 2.54298 R8 2.77483 0.00481 0.00328 0.00617 0.00945 2.78428 R9 2.53922 0.00252 0.00051 0.00327 0.00378 2.54300 R10 2.54430 0.00054 -0.00244 0.00686 0.00442 2.54872 R11 2.06214 -0.00020 0.00056 -0.00191 -0.00135 2.06079 R12 2.05788 0.00000 0.00078 -0.00184 -0.00107 2.05681 R13 2.03919 0.00018 -0.00055 0.00178 0.00123 2.04043 R14 2.03873 0.00059 -0.00020 0.00210 0.00191 2.04064 R15 2.03871 0.00060 -0.00019 0.00211 0.00191 2.04063 R16 2.03920 0.00018 -0.00055 0.00178 0.00123 2.04043 A1 2.10341 0.00062 0.00016 0.00174 0.00191 2.10531 A2 2.14119 -0.00179 -0.00050 -0.00735 -0.00785 2.13334 A3 2.03859 0.00118 0.00034 0.00561 0.00595 2.04454 A4 2.13624 -0.00068 0.00072 -0.00407 -0.00335 2.13290 A5 2.13041 -0.00137 0.00048 -0.00863 -0.00815 2.12225 A6 2.01654 0.00205 -0.00120 0.01270 0.01150 2.02803 A7 2.04345 0.00008 -0.00090 0.00243 0.00152 2.04497 A8 2.09627 0.00005 -0.00035 -0.00080 -0.00115 2.09512 A9 2.14346 -0.00013 0.00125 -0.00163 -0.00037 2.14309 A10 2.04369 0.00004 -0.00084 0.00215 0.00130 2.04499 A11 2.14315 -0.00008 0.00118 -0.00128 -0.00010 2.14304 A12 2.09635 0.00004 -0.00034 -0.00087 -0.00120 2.09515 A13 2.13614 -0.00067 0.00069 -0.00395 -0.00326 2.13289 A14 2.01654 0.00205 -0.00118 0.01268 0.01150 2.02804 A15 2.13050 -0.00138 0.00049 -0.00873 -0.00824 2.12226 A16 2.10344 0.00061 0.00017 0.00170 0.00187 2.10531 A17 2.03860 0.00118 0.00034 0.00561 0.00594 2.04454 A18 2.14115 -0.00179 -0.00051 -0.00731 -0.00782 2.13333 A19 2.13989 0.00124 -0.00284 0.01318 0.01034 2.15024 A20 2.14417 0.00129 -0.00126 0.01067 0.00941 2.15358 A21 1.99912 -0.00254 0.00410 -0.02385 -0.01975 1.97937 A22 2.14420 0.00129 -0.00125 0.01064 0.00939 2.15359 A23 2.13990 0.00124 -0.00284 0.01318 0.01034 2.15024 A24 1.99909 -0.00254 0.00409 -0.02382 -0.01973 1.97935 D1 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 D2 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D3 3.14159 0.00000 -0.00001 -0.00001 -0.00002 3.14157 D4 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 D5 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D6 3.14159 0.00000 0.00001 -0.00005 -0.00004 3.14155 D7 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D9 0.00004 0.00000 0.00002 0.00000 0.00002 0.00006 D10 -3.14151 0.00000 0.00001 -0.00002 -0.00001 -3.14151 D11 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D12 0.00011 0.00000 -0.00001 -0.00002 -0.00003 0.00009 D13 -0.00009 0.00000 -0.00001 -0.00003 -0.00003 -0.00012 D14 3.14148 0.00000 0.00000 -0.00003 -0.00003 3.14145 D15 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D16 -0.00016 0.00000 0.00001 -0.00001 0.00000 -0.00016 D17 -0.00011 0.00000 -0.00001 0.00007 0.00007 -0.00004 D18 3.14147 0.00000 -0.00001 0.00010 0.00009 3.14156 D19 3.14153 0.00000 -0.00002 0.00005 0.00003 3.14157 D20 -0.00008 0.00000 -0.00002 0.00008 0.00006 -0.00002 D21 0.00009 0.00000 -0.00001 0.00003 0.00002 0.00011 D22 -3.14156 0.00000 0.00001 0.00002 0.00004 -3.14152 D23 -3.14147 0.00000 -0.00002 0.00003 0.00001 -3.14146 D24 0.00006 0.00000 0.00000 0.00003 0.00003 0.00010 D25 -0.00004 0.00000 -0.00001 0.00005 0.00004 0.00000 D26 3.14158 0.00000 -0.00001 0.00003 0.00002 3.14159 D27 3.14153 0.00000 0.00000 0.00005 0.00004 3.14157 D28 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D29 -0.00005 0.00000 0.00002 -0.00001 0.00001 -0.00004 D30 3.14154 0.00000 0.00000 0.00003 0.00003 3.14158 D31 -3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14159 D32 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.006031 0.000450 NO RMS Force 0.001491 0.000300 NO Maximum Displacement 0.029209 0.001800 NO RMS Displacement 0.008938 0.001200 NO Predicted change in Energy=-2.508909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.012644 -0.514752 -0.099683 2 6 0 -1.663941 -0.521252 -0.099835 3 6 0 -0.872680 0.721637 -0.099789 4 6 0 -1.624219 2.005191 -0.099479 5 6 0 -3.095330 1.923455 -0.099401 6 6 0 -3.749726 0.744122 -0.099472 7 1 0 1.024000 -0.263523 -0.100241 8 1 0 -3.597566 -1.432634 -0.099736 9 1 0 -1.097061 -1.452869 -0.099991 10 6 0 0.471788 0.664332 -0.100037 11 1 0 -3.630308 2.873742 -0.099245 12 1 0 -4.836440 0.683257 -0.099398 13 1 0 1.103942 1.539821 -0.100045 14 6 0 -1.016153 3.205675 -0.099247 15 1 0 0.056697 3.328453 -0.099268 16 1 0 -1.555003 4.141355 -0.099022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348719 0.000000 3 C 2.471458 1.473386 0.000000 4 C 2.877123 2.526755 1.487387 0.000000 5 C 2.439609 2.832926 2.526765 1.473380 0.000000 6 C 1.458785 2.439605 2.877134 2.471451 1.348725 7 H 4.044454 2.700268 2.137273 3.487137 4.663877 8 H 1.088412 2.137645 3.473599 3.963929 3.393461 9 H 2.132961 1.090533 2.186052 3.498009 3.923346 10 C 3.678520 2.442734 1.345689 2.488202 3.782819 11 H 3.444329 3.923338 3.498009 2.186041 1.090526 12 H 2.182076 3.393464 3.963946 3.473596 2.137652 13 H 4.600821 3.450970 2.139266 2.767568 4.216760 14 C 4.222269 3.782805 2.488178 1.345700 2.442758 15 H 4.918443 4.216731 2.767532 2.139276 3.450985 16 H 4.878940 4.663880 3.487125 2.137286 2.700313 6 7 8 9 10 6 C 0.000000 7 H 4.878914 0.000000 8 H 2.182068 4.767147 0.000000 9 H 3.444329 2.431757 2.500587 0.000000 10 C 4.222268 1.079747 4.577872 2.635114 0.000000 11 H 2.132965 5.612933 4.306500 5.013671 4.659258 12 H 1.088417 5.936425 2.451898 4.306506 5.308262 13 H 4.918458 1.805115 5.562344 3.714917 1.079861 14 C 3.678541 4.024619 5.308258 4.659246 2.944892 15 H 4.600828 3.719941 6.001799 4.918556 2.696264 16 H 4.044503 5.104332 5.936449 5.612936 4.024621 11 12 13 14 15 11 H 0.000000 12 H 2.500595 0.000000 13 H 4.918584 6.001820 0.000000 14 C 2.635145 4.577902 2.696270 0.000000 15 H 3.714939 5.562361 2.072662 1.079852 0.000000 16 H 2.431818 4.767208 3.719942 1.079749 1.805101 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.850701 -0.729402 -0.000054 2 6 0 0.690100 -1.416461 -0.000061 3 6 0 -0.620716 -0.743684 0.000009 4 6 0 -0.620695 0.743703 0.000003 5 6 0 0.690122 1.416465 0.000084 6 6 0 1.850715 0.729383 0.000034 7 1 0 -1.759721 -2.552164 0.000073 8 1 0 2.819240 -1.225964 -0.000087 9 1 0 0.671613 -2.506837 -0.000129 10 6 0 -1.751992 -1.472446 0.000090 11 1 0 0.671645 2.506834 0.000150 12 1 0 2.819265 1.225934 0.000077 13 1 0 -2.739871 -1.036332 0.000170 14 6 0 -1.751995 1.472447 -0.000099 15 1 0 -2.739863 1.036329 -0.000183 16 1 0 -1.759750 2.552168 -0.000104 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2144816 2.3526615 1.3584323 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 186.6022977605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\o-xylylene fragment pm 6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000037 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873244560125E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002233588 0.000823469 -0.000001740 2 6 -0.002108953 -0.000151920 0.000002363 3 6 0.001790048 -0.000056849 -0.000001209 4 6 0.000843400 0.001601089 0.000000414 5 6 -0.001166013 -0.001772722 0.000002244 6 6 0.001811393 0.001551341 -0.000001936 7 1 0.000179850 0.000459966 -0.000000651 8 1 0.000409130 -0.000204949 0.000000791 9 1 -0.000474303 0.000116548 -0.000000539 10 6 -0.002910990 0.000214484 0.000001351 11 1 -0.000132469 -0.000468085 -0.000000710 12 1 0.000024623 0.000457009 0.000000480 13 1 0.000368226 -0.000331030 0.000000015 14 6 -0.001251135 -0.002650166 -0.000001131 15 1 -0.000104949 0.000481960 0.000000134 16 1 0.000488556 -0.000070146 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.002910990 RMS 0.000976694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002826119 RMS 0.000663249 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= -2.52D-04 DEPred=-2.51D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 8.4853D-01 1.4354D-01 Trust test= 1.00D+00 RLast= 4.78D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00602 0.00934 0.01211 0.01573 0.01675 Eigenvalues --- 0.01914 0.01918 0.02277 0.02711 0.03015 Eigenvalues --- 0.03015 0.03015 0.03015 0.09138 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16103 Eigenvalues --- 0.16487 0.22000 0.22273 0.24422 0.25000 Eigenvalues --- 0.27360 0.27871 0.28184 0.33365 0.33652 Eigenvalues --- 0.33684 0.33687 0.37085 0.37230 0.37230 Eigenvalues --- 0.37239 0.40439 0.41138 0.59506 0.63479 Eigenvalues --- 0.64055 0.81000 RFO step: Lambda=-6.14672233D-05 EMin= 6.01558826D-03 Quartic linear search produced a step of 0.00885. Iteration 1 RMS(Cart)= 0.00241335 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54871 -0.00282 0.00004 -0.00317 -0.00313 2.54558 R2 2.75670 -0.00035 0.00011 -0.00134 -0.00123 2.75547 R3 2.05680 -0.00005 -0.00001 -0.00040 -0.00041 2.05639 R4 2.78430 -0.00036 0.00008 -0.00097 -0.00089 2.78341 R5 2.06081 -0.00035 -0.00001 -0.00132 -0.00133 2.05948 R6 2.81075 -0.00066 0.00008 -0.00011 -0.00003 2.81073 R7 2.54298 -0.00238 0.00003 -0.00333 -0.00330 2.53968 R8 2.78428 -0.00036 0.00008 -0.00095 -0.00087 2.78341 R9 2.54300 -0.00239 0.00003 -0.00336 -0.00333 2.53968 R10 2.54872 -0.00283 0.00004 -0.00318 -0.00314 2.54558 R11 2.06079 -0.00034 -0.00001 -0.00130 -0.00131 2.05948 R12 2.05681 -0.00005 -0.00001 -0.00041 -0.00042 2.05639 R13 2.04043 -0.00030 0.00001 -0.00056 -0.00055 2.03988 R14 2.04064 -0.00005 0.00002 0.00022 0.00023 2.04088 R15 2.04063 -0.00005 0.00002 0.00023 0.00024 2.04087 R16 2.04043 -0.00030 0.00001 -0.00056 -0.00055 2.03988 A1 2.10531 0.00032 0.00002 0.00097 0.00099 2.10630 A2 2.13334 -0.00063 -0.00007 -0.00387 -0.00394 2.12940 A3 2.04454 0.00031 0.00005 0.00290 0.00295 2.04749 A4 2.13290 -0.00016 -0.00003 -0.00111 -0.00114 2.13175 A5 2.12225 -0.00028 -0.00007 -0.00266 -0.00274 2.11952 A6 2.02803 0.00043 0.00010 0.00378 0.00388 2.03191 A7 2.04497 -0.00016 0.00001 0.00016 0.00017 2.04514 A8 2.09512 0.00029 -0.00001 0.00004 0.00003 2.09515 A9 2.14309 -0.00012 0.00000 -0.00020 -0.00020 2.14289 A10 2.04499 -0.00017 0.00001 0.00011 0.00012 2.04512 A11 2.14304 -0.00011 0.00000 -0.00012 -0.00012 2.14292 A12 2.09515 0.00028 -0.00001 0.00001 0.00000 2.09515 A13 2.13289 -0.00016 -0.00003 -0.00109 -0.00112 2.13177 A14 2.02804 0.00043 0.00010 0.00377 0.00388 2.03191 A15 2.12226 -0.00028 -0.00007 -0.00268 -0.00275 2.11951 A16 2.10531 0.00032 0.00002 0.00097 0.00099 2.10630 A17 2.04454 0.00031 0.00005 0.00290 0.00295 2.04749 A18 2.13333 -0.00063 -0.00007 -0.00387 -0.00393 2.12940 A19 2.15024 0.00020 0.00009 0.00276 0.00286 2.15309 A20 2.15358 0.00040 0.00008 0.00415 0.00423 2.15781 A21 1.97937 -0.00060 -0.00017 -0.00691 -0.00709 1.97228 A22 2.15359 0.00040 0.00008 0.00414 0.00422 2.15781 A23 2.15024 0.00019 0.00009 0.00276 0.00285 2.15309 A24 1.97935 -0.00060 -0.00017 -0.00690 -0.00707 1.97228 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D6 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D7 -3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14155 D8 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D9 0.00006 0.00000 0.00000 0.00003 0.00003 0.00010 D10 -3.14151 0.00000 0.00000 0.00003 0.00003 -3.14149 D11 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14150 D12 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D13 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D14 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D15 3.14146 0.00000 0.00000 -0.00001 -0.00001 3.14145 D16 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00015 D17 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D18 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D19 3.14157 0.00000 0.00000 0.00002 0.00003 -3.14159 D20 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D21 0.00011 0.00000 0.00000 -0.00002 -0.00002 0.00009 D22 -3.14152 0.00000 0.00000 0.00002 0.00002 -3.14150 D23 -3.14146 0.00000 0.00000 -0.00003 -0.00003 -3.14149 D24 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D28 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D29 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D30 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.002826 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.008273 0.001800 NO RMS Displacement 0.002414 0.001200 NO Predicted change in Energy=-3.075137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011087 -0.513460 -0.099687 2 6 0 -1.664046 -0.521295 -0.099818 3 6 0 -0.873221 0.721314 -0.099784 4 6 0 -1.624725 2.004872 -0.099467 5 6 0 -3.095388 1.923375 -0.099388 6 6 0 -3.747827 0.744859 -0.099490 7 1 0 1.024387 -0.261605 -0.100275 8 1 0 -3.593188 -1.432876 -0.099725 9 1 0 -1.101012 -1.454417 -0.099966 10 6 0 0.469513 0.664323 -0.100042 11 1 0 -3.633565 2.871056 -0.099243 12 1 0 -4.834495 0.687220 -0.099427 13 1 0 1.105285 1.537341 -0.100044 14 6 0 -1.017281 3.203699 -0.099244 15 1 0 0.055188 3.330869 -0.099276 16 1 0 -1.553183 4.140736 -0.099012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347063 0.000000 3 C 2.468833 1.472916 0.000000 4 C 2.874717 2.526473 1.487373 0.000000 5 C 2.438293 2.832870 2.526455 1.472920 0.000000 6 C 1.458133 2.438296 2.874702 2.468845 1.347062 7 H 4.043326 2.700947 2.137065 3.486361 4.663335 8 H 1.088194 2.133674 3.469691 3.961434 3.392967 9 H 2.129269 1.089828 2.187623 3.498708 3.922629 10 C 3.674472 2.440853 1.343943 2.486544 3.780705 11 H 3.441282 3.922632 3.498697 2.187627 1.089831 12 H 2.183220 3.392971 3.961420 3.469701 2.133675 13 H 4.598946 3.450678 2.140184 2.769755 4.218374 14 C 4.218120 3.780726 2.486562 1.343940 2.440852 15 H 4.917409 4.218404 2.769787 2.140181 3.450677 16 H 4.877194 4.663349 3.486372 2.137061 2.700941 6 7 8 9 10 6 C 0.000000 7 H 4.877192 0.000000 8 H 2.183219 4.763809 0.000000 9 H 3.441286 2.437237 2.492269 0.000000 10 C 4.218108 1.079457 4.572065 2.637348 0.000000 11 H 2.129265 5.613384 4.304121 5.012339 4.658853 12 H 1.088195 5.935214 2.456756 4.304126 5.304057 13 H 4.917390 1.800764 5.558582 3.717306 1.079985 14 C 3.674476 4.022032 5.304067 4.658869 2.942616 15 H 4.598953 3.720916 6.000326 4.922983 2.698543 16 H 4.043320 5.101419 5.935214 5.613394 4.022032 11 12 13 14 15 11 H 0.000000 12 H 2.492262 0.000000 13 H 4.922956 6.000307 0.000000 14 C 2.637346 4.572066 2.698525 0.000000 15 H 3.717301 5.558586 2.078328 1.079982 0.000000 16 H 2.437227 4.763798 3.720903 1.079458 1.800761 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848592 -0.729046 -0.000049 2 6 0 0.690110 -1.416432 -0.000077 3 6 0 -0.620197 -0.743694 0.000006 4 6 0 -0.620229 0.743679 -0.000007 5 6 0 0.690071 1.416438 0.000073 6 6 0 1.848573 0.729087 0.000051 7 1 0 -1.761112 -2.550726 0.000110 8 1 0 2.815478 -1.228344 -0.000099 9 1 0 0.675717 -2.506165 -0.000152 10 6 0 -1.750125 -1.471324 0.000099 11 1 0 0.675657 2.506174 0.000150 12 1 0 2.815446 1.228412 0.000105 13 1 0 -2.739884 -1.039185 0.000174 14 6 0 -1.750165 1.471291 -0.000098 15 1 0 -2.739917 1.039143 -0.000169 16 1 0 -1.761163 2.550693 -0.000109 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2163602 2.3568438 1.3601617 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 186.6700909550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\o-xylylene fragment pm 6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872921887864E-01 A.U. after 9 cycles NFock= 8 Conv=0.99D-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 0.000361245 0.000177232 0.000000037 2 6 -0.000685081 -0.000135257 -0.000000299 3 6 0.000595305 0.000092655 0.000000322 4 6 0.000363253 0.000467083 0.000000176 5 6 -0.000454069 -0.000526992 -0.000000568 6 6 0.000332588 0.000227383 0.000000126 7 1 0.000036330 0.000036238 0.000000086 8 1 -0.000122095 -0.000210988 0.000000094 9 1 0.000133222 -0.000033109 -0.000000022 10 6 -0.000406950 0.000214577 -0.000000004 11 1 0.000037143 0.000131736 0.000000271 12 1 -0.000243247 -0.000003150 -0.000000003 13 1 0.000045575 -0.000063287 -0.000000086 14 6 -0.000011255 -0.000458876 -0.000000270 15 1 -0.000031345 0.000070695 0.000000138 16 1 0.000049382 0.000014059 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685081 RMS 0.000232948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000332704 RMS 0.000113698 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= -3.23D-05 DEPred=-3.08D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 8.4853D-01 5.1941D-02 Trust test= 1.05D+00 RLast= 1.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00601 0.00933 0.01210 0.01572 0.01673 Eigenvalues --- 0.01908 0.01912 0.02273 0.02708 0.03015 Eigenvalues --- 0.03015 0.03015 0.03015 0.09125 0.15923 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16067 Eigenvalues --- 0.17097 0.22000 0.22515 0.24422 0.25000 Eigenvalues --- 0.27446 0.27871 0.28178 0.33542 0.33652 Eigenvalues --- 0.33685 0.33816 0.37085 0.37167 0.37230 Eigenvalues --- 0.37230 0.39590 0.41619 0.59506 0.63619 Eigenvalues --- 0.64058 0.76304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.57832812D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05087 -0.05087 Iteration 1 RMS(Cart)= 0.00058814 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54558 -0.00022 -0.00016 -0.00026 -0.00042 2.54516 R2 2.75547 0.00004 -0.00006 0.00001 -0.00005 2.75542 R3 2.05639 0.00024 -0.00002 0.00076 0.00074 2.05713 R4 2.78341 0.00032 -0.00005 0.00112 0.00108 2.78448 R5 2.05948 0.00010 -0.00007 0.00032 0.00025 2.05973 R6 2.81073 -0.00012 0.00000 -0.00011 -0.00011 2.81062 R7 2.53968 -0.00033 -0.00017 -0.00045 -0.00062 2.53907 R8 2.78341 0.00032 -0.00004 0.00112 0.00107 2.78449 R9 2.53968 -0.00033 -0.00017 -0.00044 -0.00061 2.53907 R10 2.54558 -0.00022 -0.00016 -0.00026 -0.00042 2.54516 R11 2.05948 0.00010 -0.00007 0.00032 0.00025 2.05973 R12 2.05639 0.00024 -0.00002 0.00076 0.00074 2.05713 R13 2.03988 -0.00001 -0.00003 -0.00002 -0.00005 2.03983 R14 2.04088 -0.00002 0.00001 -0.00005 -0.00004 2.04084 R15 2.04087 -0.00002 0.00001 -0.00004 -0.00003 2.04084 R16 2.03988 -0.00001 -0.00003 -0.00002 -0.00005 2.03983 A1 2.10630 0.00000 0.00005 -0.00008 -0.00003 2.10627 A2 2.12940 -0.00001 -0.00020 0.00011 -0.00009 2.12931 A3 2.04749 0.00001 0.00015 -0.00003 0.00012 2.04761 A4 2.13175 0.00007 -0.00006 0.00040 0.00034 2.13209 A5 2.11952 0.00006 -0.00014 0.00058 0.00044 2.11996 A6 2.03191 -0.00014 0.00020 -0.00098 -0.00078 2.03113 A7 2.04514 -0.00008 0.00001 -0.00032 -0.00031 2.04483 A8 2.09515 0.00023 0.00000 0.00078 0.00078 2.09593 A9 2.14289 -0.00016 -0.00001 -0.00046 -0.00047 2.14243 A10 2.04512 -0.00007 0.00001 -0.00030 -0.00029 2.04482 A11 2.14292 -0.00016 -0.00001 -0.00048 -0.00048 2.14244 A12 2.09515 0.00023 0.00000 0.00078 0.00078 2.09592 A13 2.13177 0.00007 -0.00006 0.00039 0.00033 2.13209 A14 2.03191 -0.00014 0.00020 -0.00098 -0.00078 2.03113 A15 2.11951 0.00006 -0.00014 0.00059 0.00045 2.11996 A16 2.10630 0.00000 0.00005 -0.00008 -0.00003 2.10627 A17 2.04749 0.00001 0.00015 -0.00003 0.00012 2.04761 A18 2.12940 -0.00001 -0.00020 0.00011 -0.00009 2.12931 A19 2.15309 0.00002 0.00015 0.00003 0.00017 2.15326 A20 2.15781 0.00007 0.00022 0.00044 0.00065 2.15847 A21 1.97228 -0.00008 -0.00036 -0.00047 -0.00083 1.97146 A22 2.15781 0.00007 0.00021 0.00044 0.00065 2.15847 A23 2.15309 0.00002 0.00014 0.00003 0.00017 2.15326 A24 1.97228 -0.00008 -0.00036 -0.00047 -0.00083 1.97145 D1 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D6 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D7 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D8 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D9 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D10 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D11 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14151 D12 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D13 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D14 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D15 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D16 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D17 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 D18 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D22 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D23 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D24 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D27 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D28 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D29 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 D30 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14158 D31 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D32 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.002257 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-1.410797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011420 -0.513638 -0.099688 2 6 0 -1.664604 -0.521426 -0.099821 3 6 0 -0.873095 0.721423 -0.099783 4 6 0 -1.624576 2.004926 -0.099468 5 6 0 -3.095781 1.922957 -0.099392 6 6 0 -3.748146 0.744656 -0.099490 7 1 0 1.024799 -0.260467 -0.100273 8 1 0 -3.593616 -1.433456 -0.099723 9 1 0 -1.101055 -1.454393 -0.099969 10 6 0 0.469340 0.665081 -0.100041 11 1 0 -3.633567 2.871010 -0.099240 12 1 0 -4.835210 0.687129 -0.099424 13 1 0 1.105260 1.537968 -0.100044 14 6 0 -1.016708 3.203174 -0.099245 15 1 0 0.055723 3.330531 -0.099273 16 1 0 -1.551988 4.140536 -0.099015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346839 0.000000 3 C 2.469374 1.473485 0.000000 4 C 2.875152 2.526669 1.487314 0.000000 5 C 2.438055 2.832539 2.526661 1.473486 0.000000 6 C 1.458105 2.438055 2.875145 2.469378 1.346838 7 H 4.044151 2.702034 2.136846 3.485856 4.663316 8 H 1.088585 2.133750 3.470553 3.962270 3.393133 9 H 2.129440 1.089961 2.187725 3.498708 3.922426 10 C 3.674924 2.441621 1.343617 2.485894 3.780521 11 H 3.441352 3.922427 3.498704 2.187726 1.089962 12 H 2.183587 3.393133 3.962264 3.470556 2.133749 13 H 4.599581 3.451557 2.140242 2.769487 4.218645 14 C 4.218242 3.780531 2.485903 1.343616 2.441619 15 H 4.917825 4.218661 2.769503 2.140242 3.451556 16 H 4.877630 4.663322 3.485862 2.136844 2.702028 6 7 8 9 10 6 C 0.000000 7 H 4.877630 0.000000 8 H 2.183587 4.765045 0.000000 9 H 3.441353 2.438178 2.492649 0.000000 10 C 4.218237 1.079432 4.572906 2.637860 0.000000 11 H 2.129439 5.613067 4.304651 5.012257 4.658322 12 H 1.088585 5.936130 2.457323 4.304652 5.304596 13 H 4.917814 1.800234 5.559568 3.717802 1.079966 14 C 3.674924 4.020517 5.304601 4.658330 2.941132 15 H 4.599584 3.719460 6.001104 4.922767 2.697352 16 H 4.044146 5.099869 5.936130 5.613072 4.020518 11 12 13 14 15 11 H 0.000000 12 H 2.492646 0.000000 13 H 4.922751 6.001093 0.000000 14 C 2.637856 4.572903 2.697343 0.000000 15 H 3.717797 5.559568 2.077212 1.079966 0.000000 16 H 2.438169 4.765036 3.719453 1.079432 1.800234 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848870 -0.729043 -0.000049 2 6 0 0.690553 -1.416268 -0.000075 3 6 0 -0.620461 -0.743661 0.000005 4 6 0 -0.620476 0.743653 -0.000006 5 6 0 0.690534 1.416271 0.000074 6 6 0 1.848860 0.729062 0.000050 7 1 0 -1.762153 -2.549942 0.000109 8 1 0 2.816038 -1.228645 -0.000101 9 1 0 0.675631 -2.506126 -0.000149 10 6 0 -1.750464 -1.470573 0.000098 11 1 0 0.675601 2.506131 0.000145 12 1 0 2.816021 1.228678 0.000101 13 1 0 -2.740281 -1.038615 0.000174 14 6 0 -1.750481 1.470558 -0.000097 15 1 0 -2.740297 1.038597 -0.000173 16 1 0 -1.762174 2.549927 -0.000108 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178861 2.3558232 1.3600944 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 186.6671725954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\o-xylylene fragment pm 6 min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872906342614E-01 A.U. after 8 cycles NFock= 7 Conv=0.70D-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 0.000125788 0.000015936 -0.000000005 2 6 -0.000135160 0.000054362 0.000000174 3 6 0.000031274 -0.000147019 -0.000000279 4 6 -0.000116526 0.000096626 0.000000053 5 6 -0.000019181 -0.000142489 0.000000173 6 6 0.000075806 0.000101162 0.000000072 7 1 0.000034789 -0.000015634 0.000000066 8 1 -0.000032488 -0.000042755 -0.000000021 9 1 0.000069631 0.000012109 -0.000000079 10 6 -0.000052199 0.000044649 -0.000000010 11 1 0.000044960 0.000054385 -0.000000076 12 1 -0.000053346 -0.000007387 -0.000000081 13 1 0.000015317 -0.000016150 -0.000000003 14 6 0.000014170 -0.000066896 0.000000083 15 1 -0.000006352 0.000021163 0.000000009 16 1 0.000003516 0.000037938 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147019 RMS 0.000055622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073801 RMS 0.000028240 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= -1.55D-06 DEPred=-1.41D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-03 DXNew= 8.4853D-01 9.7977D-03 Trust test= 1.10D+00 RLast= 3.27D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00601 0.00933 0.01210 0.01572 0.01673 Eigenvalues --- 0.01908 0.01913 0.02274 0.02708 0.03015 Eigenvalues --- 0.03015 0.03015 0.03015 0.08991 0.13871 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16152 Eigenvalues --- 0.16459 0.22000 0.22174 0.24422 0.25000 Eigenvalues --- 0.27000 0.27871 0.30138 0.32276 0.33607 Eigenvalues --- 0.33653 0.33685 0.37104 0.37230 0.37230 Eigenvalues --- 0.37354 0.40226 0.44200 0.59506 0.64057 Eigenvalues --- 0.64886 0.76912 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.21008627D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11219 -0.11105 -0.00114 Iteration 1 RMS(Cart)= 0.00018413 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54516 -0.00007 -0.00005 -0.00012 -0.00017 2.54498 R2 2.75542 0.00005 -0.00001 0.00024 0.00023 2.75565 R3 2.05713 0.00005 0.00008 0.00015 0.00024 2.05737 R4 2.78448 -0.00007 0.00012 -0.00026 -0.00014 2.78435 R5 2.05973 0.00003 0.00003 0.00008 0.00010 2.05983 R6 2.81062 0.00006 -0.00001 0.00021 0.00019 2.81081 R7 2.53907 0.00000 -0.00007 0.00001 -0.00007 2.53900 R8 2.78449 -0.00007 0.00012 -0.00026 -0.00014 2.78435 R9 2.53907 0.00000 -0.00007 0.00001 -0.00007 2.53900 R10 2.54516 -0.00007 -0.00005 -0.00012 -0.00017 2.54498 R11 2.05973 0.00003 0.00003 0.00007 0.00010 2.05983 R12 2.05713 0.00005 0.00008 0.00016 0.00024 2.05736 R13 2.03983 0.00003 -0.00001 0.00009 0.00008 2.03991 R14 2.04084 0.00000 0.00000 -0.00001 -0.00002 2.04082 R15 2.04084 0.00000 0.00000 -0.00001 -0.00002 2.04082 R16 2.03983 0.00003 -0.00001 0.00009 0.00008 2.03992 A1 2.10627 0.00000 0.00000 -0.00003 -0.00004 2.10623 A2 2.12931 0.00001 -0.00001 0.00003 0.00001 2.12932 A3 2.04761 0.00000 0.00002 0.00001 0.00003 2.04764 A4 2.13209 0.00001 0.00004 0.00004 0.00008 2.13217 A5 2.11996 0.00006 0.00005 0.00040 0.00045 2.12041 A6 2.03113 -0.00007 -0.00008 -0.00044 -0.00053 2.03061 A7 2.04483 -0.00001 -0.00003 -0.00001 -0.00004 2.04479 A8 2.09593 0.00002 0.00009 0.00008 0.00016 2.09609 A9 2.14243 -0.00001 -0.00005 -0.00007 -0.00012 2.14230 A10 2.04482 -0.00001 -0.00003 0.00000 -0.00003 2.04479 A11 2.14244 -0.00001 -0.00005 -0.00008 -0.00013 2.14231 A12 2.09592 0.00002 0.00009 0.00008 0.00017 2.09609 A13 2.13209 0.00001 0.00004 0.00004 0.00007 2.13217 A14 2.03113 -0.00007 -0.00008 -0.00044 -0.00052 2.03061 A15 2.11996 0.00006 0.00005 0.00041 0.00045 2.12041 A16 2.10627 0.00000 0.00000 -0.00004 -0.00004 2.10623 A17 2.04761 0.00000 0.00002 0.00001 0.00003 2.04764 A18 2.12931 0.00001 -0.00001 0.00003 0.00001 2.12932 A19 2.15326 0.00001 0.00002 0.00010 0.00013 2.15339 A20 2.15847 0.00001 0.00008 0.00009 0.00016 2.15863 A21 1.97146 -0.00003 -0.00010 -0.00019 -0.00029 1.97117 A22 2.15847 0.00001 0.00008 0.00008 0.00016 2.15863 A23 2.15326 0.00001 0.00002 0.00010 0.00013 2.15339 A24 1.97145 -0.00003 -0.00010 -0.00019 -0.00029 1.97117 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D6 3.14156 0.00000 0.00000 0.00000 0.00000 3.14155 D7 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D8 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D9 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D10 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D11 -3.14151 0.00000 0.00000 0.00000 0.00000 -3.14151 D12 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D13 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D14 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D15 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D16 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D18 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D22 -3.14151 0.00000 0.00000 0.00001 0.00000 -3.14151 D23 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D24 0.00009 0.00000 0.00000 0.00000 0.00000 0.00010 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14158 0.00000 0.00000 0.00000 0.00000 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 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000713 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-1.374219D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4581 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0886 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4735 -DE/DX = -0.0001 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4873 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4735 -DE/DX = -0.0001 ! ! R9 R(4,14) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = -0.0001 ! ! R11 R(5,11) 1.09 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0886 -DE/DX = 0.0001 ! ! R13 R(7,10) 1.0794 -DE/DX = 0.0 ! ! R14 R(10,13) 1.08 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6801 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0003 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3196 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1597 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4649 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 116.3753 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 117.1603 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0877 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.752 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1597 -DE/DX = 0.0 ! ! A11 A(3,4,14) 122.7528 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.0875 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.16 -DE/DX = 0.0 ! ! A14 A(4,5,11) 116.3752 -DE/DX = -0.0001 ! ! A15 A(6,5,11) 121.4647 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 120.6801 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.3196 -DE/DX = 0.0 ! ! A18 A(5,6,12) 122.0003 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.373 -DE/DX = 0.0 ! ! A20 A(3,10,13) 123.6709 -DE/DX = 0.0 ! ! A21 A(7,10,13) 112.9561 -DE/DX = 0.0 ! ! A22 A(4,14,15) 123.6711 -DE/DX = 0.0 ! ! A23 A(4,14,16) 123.3729 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.956 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9996 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0022 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.998 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9978 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) -0.002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0053 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.994 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9951 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0056 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0074 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 179.9919 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.9918 -DE/DX = 0.0 ! ! D16 D(10,3,4,14) -0.0088 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -0.0006 -DE/DX = 0.0 ! ! D18 D(2,3,10,13) 179.9991 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 180.0001 -DE/DX = 0.0 ! ! D20 D(4,3,10,13) -0.0001 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0053 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) -179.9953 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) -179.9941 -DE/DX = 0.0 ! ! D24 D(14,4,5,11) 0.0053 -DE/DX = 0.0 ! ! D25 D(3,4,14,15) -0.0002 -DE/DX = 0.0 ! ! D26 D(3,4,14,16) 180.0001 -DE/DX = 0.0 ! ! D27 D(5,4,14,15) 179.9992 -DE/DX = 0.0 ! ! D28 D(5,4,14,16) -0.0006 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0004 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) 179.9994 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -179.9998 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011420 -0.513638 -0.099688 2 6 0 -1.664604 -0.521426 -0.099821 3 6 0 -0.873095 0.721423 -0.099783 4 6 0 -1.624576 2.004926 -0.099468 5 6 0 -3.095781 1.922957 -0.099392 6 6 0 -3.748146 0.744656 -0.099490 7 1 0 1.024799 -0.260467 -0.100273 8 1 0 -3.593616 -1.433456 -0.099723 9 1 0 -1.101055 -1.454393 -0.099969 10 6 0 0.469340 0.665081 -0.100041 11 1 0 -3.633567 2.871010 -0.099240 12 1 0 -4.835210 0.687129 -0.099424 13 1 0 1.105260 1.537968 -0.100044 14 6 0 -1.016708 3.203174 -0.099245 15 1 0 0.055723 3.330531 -0.099273 16 1 0 -1.551988 4.140536 -0.099015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346839 0.000000 3 C 2.469374 1.473485 0.000000 4 C 2.875152 2.526669 1.487314 0.000000 5 C 2.438055 2.832539 2.526661 1.473486 0.000000 6 C 1.458105 2.438055 2.875145 2.469378 1.346838 7 H 4.044151 2.702034 2.136846 3.485856 4.663316 8 H 1.088585 2.133750 3.470553 3.962270 3.393133 9 H 2.129440 1.089961 2.187725 3.498708 3.922426 10 C 3.674924 2.441621 1.343617 2.485894 3.780521 11 H 3.441352 3.922427 3.498704 2.187726 1.089962 12 H 2.183587 3.393133 3.962264 3.470556 2.133749 13 H 4.599581 3.451557 2.140242 2.769487 4.218645 14 C 4.218242 3.780531 2.485903 1.343616 2.441619 15 H 4.917825 4.218661 2.769503 2.140242 3.451556 16 H 4.877630 4.663322 3.485862 2.136844 2.702028 6 7 8 9 10 6 C 0.000000 7 H 4.877630 0.000000 8 H 2.183587 4.765045 0.000000 9 H 3.441353 2.438178 2.492649 0.000000 10 C 4.218237 1.079432 4.572906 2.637860 0.000000 11 H 2.129439 5.613067 4.304651 5.012257 4.658322 12 H 1.088585 5.936130 2.457323 4.304652 5.304596 13 H 4.917814 1.800234 5.559568 3.717802 1.079966 14 C 3.674924 4.020517 5.304601 4.658330 2.941132 15 H 4.599584 3.719460 6.001104 4.922767 2.697352 16 H 4.044146 5.099869 5.936130 5.613072 4.020518 11 12 13 14 15 11 H 0.000000 12 H 2.492646 0.000000 13 H 4.922751 6.001093 0.000000 14 C 2.637856 4.572903 2.697343 0.000000 15 H 3.717797 5.559568 2.077212 1.079966 0.000000 16 H 2.438169 4.765036 3.719453 1.079432 1.800234 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848870 -0.729043 -0.000049 2 6 0 0.690553 -1.416268 -0.000075 3 6 0 -0.620461 -0.743661 0.000005 4 6 0 -0.620476 0.743653 -0.000006 5 6 0 0.690534 1.416271 0.000074 6 6 0 1.848860 0.729062 0.000050 7 1 0 -1.762153 -2.549942 0.000109 8 1 0 2.816038 -1.228645 -0.000101 9 1 0 0.675631 -2.506126 -0.000149 10 6 0 -1.750464 -1.470573 0.000098 11 1 0 0.675601 2.506131 0.000145 12 1 0 2.816021 1.228678 0.000101 13 1 0 -2.740281 -1.038615 0.000174 14 6 0 -1.750481 1.470558 -0.000097 15 1 0 -2.740297 1.038597 -0.000173 16 1 0 -1.762174 2.549927 -0.000108 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178861 2.3558232 1.3600944 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00944 -0.98690 -0.89957 -0.83294 Alpha occ. eigenvalues -- -0.76416 -0.71654 -0.62562 -0.60224 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52045 -0.50338 -0.48949 -0.48382 Alpha occ. eigenvalues -- -0.44507 -0.42339 -0.39636 -0.39490 -0.31569 Alpha virt. eigenvalues -- -0.02504 0.04197 0.04229 0.09829 0.14377 Alpha virt. eigenvalues -- 0.14642 0.15763 0.17104 0.19247 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21487 0.21791 0.22057 0.22228 Alpha virt. eigenvalues -- 0.22521 0.22716 0.23030 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138189 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169387 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937902 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937901 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169388 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138189 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843595 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853890 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849283 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.365955 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849284 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853890 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841798 0.000000 0.000000 0.000000 14 C 0.000000 4.365956 0.000000 0.000000 15 H 0.000000 0.000000 0.841798 0.000000 16 H 0.000000 0.000000 0.000000 0.843595 Mulliken charges: 1 1 C -0.138189 2 C -0.169387 3 C 0.062098 4 C 0.062099 5 C -0.169388 6 C -0.138189 7 H 0.156405 8 H 0.146110 9 H 0.150717 10 C -0.365955 11 H 0.150716 12 H 0.146110 13 H 0.158202 14 C -0.365956 15 H 0.158202 16 H 0.156405 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007922 2 C -0.018671 3 C 0.062098 4 C 0.062099 5 C -0.018672 6 C 0.007921 10 C -0.051349 14 C -0.051349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2470 Y= 0.0000 Z= 0.0000 Tot= 0.2470 N-N= 1.866671725954D+02 E-N=-3.231309811792D+02 KE=-2.480834020257D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8|GCF14|08-Mar-2017|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.0114199602,-0.5136378624,-0.099688229|C,-1.66460362 8,-0.5214258429,-0.0998206759|C,-0.8730951101,0.7214229305,-0.09978267 64|C,-1.6245763291,2.0049256951,-0.099468247|C,-3.0957810279,1.9229567 43,-0.0993915607|C,-3.7481463391,0.7446559827,-0.0994901582|H,1.024798 8007,-0.2604671155,-0.1002726441|H,-3.5936156726,-1.4334563632,-0.0997 234145|H,-1.1010546527,-1.4543927458,-0.0999687375|C,0.4693400104,0.66 50805108,-0.1000411226|H,-3.6335667751,2.8710096754,-0.0992396696|H,-4 .8352102066,0.6871286724,-0.0994238538|H,1.105260026,1.5379683313,-0.1 000435371|C,-1.0167075943,3.2031740023,-0.0992453961|H,0.0557225612,3. 3305313286,-0.0992732114|H,-1.5519884526,4.1405363578,-0.099014886||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.0872906|RMSD=7.004e-009|RMSF=5.5 62e-005|Dipole=-0.0838622,-0.0491005,0.0000032|PG=C01 [X(C8H8)]||@ KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 15:44:38 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: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\o-xylylene fragment pm 6 min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0114199602,-0.5136378624,-0.099688229 C,0,-1.664603628,-0.5214258429,-0.0998206759 C,0,-0.8730951101,0.7214229305,-0.0997826764 C,0,-1.6245763291,2.0049256951,-0.099468247 C,0,-3.0957810279,1.922956743,-0.0993915607 C,0,-3.7481463391,0.7446559827,-0.0994901582 H,0,1.0247988007,-0.2604671155,-0.1002726441 H,0,-3.5936156726,-1.4334563632,-0.0997234145 H,0,-1.1010546527,-1.4543927458,-0.0999687375 C,0,0.4693400104,0.6650805108,-0.1000411226 H,0,-3.6335667751,2.8710096754,-0.0992396696 H,0,-4.8352102066,0.6871286724,-0.0994238538 H,0,1.105260026,1.5379683313,-0.1000435371 C,0,-1.0167075943,3.2031740023,-0.0992453961 H,0,0.0557225612,3.3305313286,-0.0992732114 H,0,-1.5519884526,4.1405363578,-0.099014886 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4581 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4735 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4873 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4735 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0794 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.08 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0794 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6801 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0003 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3196 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1597 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4649 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3753 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1603 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.0877 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.752 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1597 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 122.7528 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.0875 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.16 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 116.3752 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.4647 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6801 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.3196 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 122.0003 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.373 calculate D2E/DX2 analytically ! ! A20 A(3,10,13) 123.6709 calculate D2E/DX2 analytically ! ! A21 A(7,10,13) 112.9561 calculate D2E/DX2 analytically ! ! A22 A(4,14,15) 123.6711 calculate D2E/DX2 analytically ! ! A23 A(4,14,16) 123.3729 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.956 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9996 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0022 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.998 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9978 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,12) -0.002 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0053 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -179.994 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9951 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 0.0056 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0074 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 179.9919 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.9918 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,14) -0.0088 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.0006 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,13) 179.9991 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.9999 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,13) -0.0001 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0053 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) -179.9953 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,6) -179.9941 calculate D2E/DX2 analytically ! ! D24 D(14,4,5,11) 0.0053 calculate D2E/DX2 analytically ! ! D25 D(3,4,14,15) -0.0002 calculate D2E/DX2 analytically ! ! D26 D(3,4,14,16) -179.9999 calculate D2E/DX2 analytically ! ! D27 D(5,4,14,15) 179.9992 calculate D2E/DX2 analytically ! ! D28 D(5,4,14,16) -0.0006 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0004 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) 179.9994 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) -179.9998 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) 0.0001 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 -3.011420 -0.513638 -0.099688 2 6 0 -1.664604 -0.521426 -0.099821 3 6 0 -0.873095 0.721423 -0.099783 4 6 0 -1.624576 2.004926 -0.099468 5 6 0 -3.095781 1.922957 -0.099392 6 6 0 -3.748146 0.744656 -0.099490 7 1 0 1.024799 -0.260467 -0.100273 8 1 0 -3.593616 -1.433456 -0.099723 9 1 0 -1.101055 -1.454393 -0.099969 10 6 0 0.469340 0.665081 -0.100041 11 1 0 -3.633567 2.871010 -0.099240 12 1 0 -4.835210 0.687129 -0.099424 13 1 0 1.105260 1.537968 -0.100044 14 6 0 -1.016708 3.203174 -0.099245 15 1 0 0.055723 3.330531 -0.099273 16 1 0 -1.551988 4.140536 -0.099015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346839 0.000000 3 C 2.469374 1.473485 0.000000 4 C 2.875152 2.526669 1.487314 0.000000 5 C 2.438055 2.832539 2.526661 1.473486 0.000000 6 C 1.458105 2.438055 2.875145 2.469378 1.346838 7 H 4.044151 2.702034 2.136846 3.485856 4.663316 8 H 1.088585 2.133750 3.470553 3.962270 3.393133 9 H 2.129440 1.089961 2.187725 3.498708 3.922426 10 C 3.674924 2.441621 1.343617 2.485894 3.780521 11 H 3.441352 3.922427 3.498704 2.187726 1.089962 12 H 2.183587 3.393133 3.962264 3.470556 2.133749 13 H 4.599581 3.451557 2.140242 2.769487 4.218645 14 C 4.218242 3.780531 2.485903 1.343616 2.441619 15 H 4.917825 4.218661 2.769503 2.140242 3.451556 16 H 4.877630 4.663322 3.485862 2.136844 2.702028 6 7 8 9 10 6 C 0.000000 7 H 4.877630 0.000000 8 H 2.183587 4.765045 0.000000 9 H 3.441353 2.438178 2.492649 0.000000 10 C 4.218237 1.079432 4.572906 2.637860 0.000000 11 H 2.129439 5.613067 4.304651 5.012257 4.658322 12 H 1.088585 5.936130 2.457323 4.304652 5.304596 13 H 4.917814 1.800234 5.559568 3.717802 1.079966 14 C 3.674924 4.020517 5.304601 4.658330 2.941132 15 H 4.599584 3.719460 6.001104 4.922767 2.697352 16 H 4.044146 5.099869 5.936130 5.613072 4.020518 11 12 13 14 15 11 H 0.000000 12 H 2.492646 0.000000 13 H 4.922751 6.001093 0.000000 14 C 2.637856 4.572903 2.697343 0.000000 15 H 3.717797 5.559568 2.077212 1.079966 0.000000 16 H 2.438169 4.765036 3.719453 1.079432 1.800234 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848870 -0.729043 -0.000049 2 6 0 0.690553 -1.416268 -0.000075 3 6 0 -0.620461 -0.743661 0.000005 4 6 0 -0.620476 0.743653 -0.000006 5 6 0 0.690534 1.416271 0.000074 6 6 0 1.848860 0.729062 0.000050 7 1 0 -1.762153 -2.549942 0.000109 8 1 0 2.816038 -1.228645 -0.000101 9 1 0 0.675631 -2.506126 -0.000149 10 6 0 -1.750464 -1.470573 0.000098 11 1 0 0.675601 2.506131 0.000145 12 1 0 2.816021 1.228678 0.000101 13 1 0 -2.740281 -1.038615 0.000174 14 6 0 -1.750481 1.470558 -0.000097 15 1 0 -2.740297 1.038597 -0.000173 16 1 0 -1.762174 2.549927 -0.000108 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178861 2.3558232 1.3600944 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 186.6671725954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\o-xylylene fragment pm 6 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=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872906342602E-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=5.00D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=5.00D-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=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00944 -0.98690 -0.89957 -0.83294 Alpha occ. eigenvalues -- -0.76416 -0.71654 -0.62562 -0.60224 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52045 -0.50338 -0.48949 -0.48382 Alpha occ. eigenvalues -- -0.44507 -0.42339 -0.39636 -0.39490 -0.31569 Alpha virt. eigenvalues -- -0.02504 0.04197 0.04229 0.09829 0.14377 Alpha virt. eigenvalues -- 0.14642 0.15763 0.17104 0.19247 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21487 0.21791 0.22057 0.22228 Alpha virt. eigenvalues -- 0.22521 0.22716 0.23030 0.23122 0.24284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138189 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169387 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937902 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937901 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169388 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138189 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843595 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853890 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849283 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.365955 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849284 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853890 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841798 0.000000 0.000000 0.000000 14 C 0.000000 4.365956 0.000000 0.000000 15 H 0.000000 0.000000 0.841798 0.000000 16 H 0.000000 0.000000 0.000000 0.843595 Mulliken charges: 1 1 C -0.138189 2 C -0.169387 3 C 0.062098 4 C 0.062099 5 C -0.169388 6 C -0.138189 7 H 0.156405 8 H 0.146110 9 H 0.150717 10 C -0.365955 11 H 0.150716 12 H 0.146110 13 H 0.158202 14 C -0.365956 15 H 0.158202 16 H 0.156405 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007922 2 C -0.018671 3 C 0.062098 4 C 0.062099 5 C -0.018672 6 C 0.007921 10 C -0.051349 14 C -0.051349 APT charges: 1 1 C -0.153173 2 C -0.193683 3 C 0.072160 4 C 0.072164 5 C -0.193683 6 C -0.153174 7 H 0.221140 8 H 0.178350 9 H 0.172887 10 C -0.463222 11 H 0.172886 12 H 0.178350 13 H 0.165517 14 C -0.463224 15 H 0.165518 16 H 0.221140 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025177 2 C -0.020797 3 C 0.072160 4 C 0.072164 5 C -0.020797 6 C 0.025176 10 C -0.076564 14 C -0.076566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2470 Y= 0.0000 Z= 0.0000 Tot= 0.2470 N-N= 1.866671725954D+02 E-N=-3.231309811700D+02 KE=-2.480834020475D+01 Exact polarizability: 107.313 0.000 101.929 0.000 -0.002 13.025 Approx polarizability: 84.762 0.000 65.498 0.000 -0.001 8.423 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 --- -3.1231 -0.8658 -0.1076 -0.0031 0.4544 3.7922 Low frequencies --- 6.0978 194.4217 337.0734 Diagonal vibrational polarizability: 2.6899537 2.6605218 10.8071528 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 6.0374 194.4217 337.0734 Red. masses -- 3.1289 3.1721 2.5155 Frc consts -- 0.0001 0.0706 0.1684 IR Inten -- 0.0000 0.8194 0.0688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 0.01 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 10 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 11 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 0.03 0.00 12 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 13 1 0.00 0.00 -0.41 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 0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 16 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.1896 410.9749 419.8376 Red. masses -- 2.0932 2.2739 2.9200 Frc consts -- 0.1839 0.2263 0.3032 IR Inten -- 0.0000 9.3438 2.1030 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 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 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 8 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 9 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 10 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 11 1 0.00 0.00 0.10 0.00 0.00 -0.45 0.22 0.02 0.00 12 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 13 1 0.00 0.00 0.30 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 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 16 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.5020 553.9740 576.4033 Red. masses -- 4.7302 6.8552 1.0733 Frc consts -- 0.6249 1.2395 0.2101 IR Inten -- 0.4055 0.8647 12.3228 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 0.01 2 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 -0.02 3 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 0.05 4 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 0.05 5 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 -0.02 6 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 0.01 7 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 0.43 8 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 -0.11 9 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 -0.25 10 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.01 11 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 -0.25 12 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 -0.11 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 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 -0.48 16 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 0.43 10 11 12 A A A Frequencies -- 594.9365 707.6868 805.1887 Red. masses -- 1.1186 2.6650 1.2631 Frc consts -- 0.2333 0.7864 0.4825 IR Inten -- 0.0000 0.0000 73.0019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 2 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 8 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 9 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 11 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 12 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 13 1 0.00 0.00 0.48 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 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 16 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6092 836.7377 895.5667 Red. masses -- 5.9954 3.4520 1.5252 Frc consts -- 2.3613 1.4239 0.7207 IR Inten -- 1.9276 0.7508 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.23 0.00 -0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.23 0.00 -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 1 -0.02 -0.06 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 8 1 0.34 -0.05 0.00 -0.14 -0.11 0.00 0.00 0.00 0.39 9 1 -0.09 0.21 0.00 -0.26 0.15 0.00 0.00 0.00 0.56 10 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 11 1 0.09 0.21 0.00 -0.26 -0.15 0.00 0.00 0.00 -0.56 12 1 -0.34 -0.05 0.00 -0.14 0.11 0.00 0.00 0.00 -0.39 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 0.22 -0.23 0.00 0.03 0.11 0.00 0.00 0.00 0.10 16 1 0.02 -0.06 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 16 17 18 A A A Frequencies -- 951.4708 954.1455 958.7371 Red. masses -- 1.5677 1.5650 1.4501 Frc consts -- 0.8362 0.8394 0.7853 IR Inten -- 5.9343 2.6671 0.0378 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 2 6 -0.05 0.08 0.00 -0.05 0.10 0.00 0.00 0.00 -0.11 3 6 0.03 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 4 6 0.03 0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.02 5 6 -0.05 -0.08 0.00 0.05 0.10 0.00 0.00 0.00 -0.11 6 6 -0.04 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 7 1 -0.43 -0.04 0.00 -0.43 -0.04 0.00 0.00 0.00 -0.02 8 1 -0.08 -0.05 0.00 -0.08 -0.17 0.00 0.00 0.00 -0.42 9 1 -0.05 0.07 0.00 -0.11 0.08 0.00 0.00 0.00 0.54 10 6 0.09 -0.08 0.00 0.07 -0.08 0.00 0.00 0.00 0.01 11 1 -0.05 -0.07 0.00 0.11 0.08 0.00 0.00 0.00 0.54 12 1 -0.08 0.05 0.00 0.08 -0.17 0.00 0.00 0.00 -0.42 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 0.27 -0.45 0.00 -0.25 0.42 0.00 0.00 0.00 -0.10 16 1 -0.43 0.04 0.00 0.43 -0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.5873 1029.1272 1036.7130 Red. masses -- 1.6681 1.3927 1.3614 Frc consts -- 0.9508 0.8691 0.8621 IR Inten -- 0.0000 0.0000 187.9289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.04 5 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 0.49 8 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 -0.01 9 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 0.07 10 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.12 11 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 0.07 12 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 13 1 0.00 0.00 0.07 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 -0.07 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.1752 1163.5611 1194.4724 Red. masses -- 1.8764 1.4190 1.0637 Frc consts -- 1.3357 1.1319 0.8942 IR Inten -- 3.3526 16.1299 3.3784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 8 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 9 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 10 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 11 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 12 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 13 1 -0.03 -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 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 16 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1267.9008 1314.9494 1330.1097 Red. masses -- 1.3564 1.2509 1.1722 Frc consts -- 1.2848 1.2744 1.2219 IR Inten -- 0.0108 7.3875 33.1137 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 3 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 4 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 5 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 6 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 7 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 8 1 0.00 0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 9 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 10 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 11 1 0.67 0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 12 1 0.00 0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 13 1 -0.04 -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 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 16 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 28 29 30 A A A Frequencies -- 1354.5883 1378.1617 1415.0039 Red. masses -- 1.5141 1.7735 6.0151 Frc consts -- 1.6369 1.9846 7.0960 IR Inten -- 2.0752 4.0784 23.3833 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 2 6 0.08 -0.05 0.00 -0.07 -0.01 0.00 0.19 -0.13 0.00 3 6 -0.07 0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 4 6 0.07 0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 5 6 -0.08 -0.05 0.00 -0.07 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 1 0.34 -0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 8 1 -0.15 -0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 9 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 10 6 -0.04 -0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 11 1 0.20 -0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 12 1 0.15 -0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 13 1 0.15 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 -0.15 0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 16 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 31 32 33 A A A Frequencies -- 1715.4274 1748.4530 1748.5373 Red. masses -- 10.1114 9.4673 9.7348 Frc consts -- 17.5310 17.0523 17.5358 IR Inten -- 0.3100 0.8835 1.3368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 -0.25 -0.15 0.00 -0.10 -0.10 0.00 2 6 0.40 0.18 0.00 0.23 0.11 0.00 0.07 0.07 0.00 3 6 -0.14 -0.08 0.00 0.33 0.19 0.00 0.35 0.30 0.00 4 6 -0.14 0.08 0.00 -0.31 0.17 0.00 0.37 -0.31 0.00 5 6 0.40 -0.18 0.00 -0.22 0.11 0.00 0.08 -0.07 0.00 6 6 -0.31 0.30 0.00 0.25 -0.14 0.00 -0.12 0.11 0.00 7 1 0.01 0.06 0.00 0.03 -0.17 0.00 -0.02 -0.19 0.00 8 1 -0.22 -0.05 0.00 -0.04 0.19 0.00 -0.08 0.00 0.00 9 1 -0.04 0.16 0.00 0.04 0.11 0.00 0.11 0.07 0.00 10 6 0.07 0.06 0.00 -0.29 -0.17 0.00 -0.30 -0.20 0.00 11 1 -0.04 -0.16 0.00 -0.03 0.11 0.00 0.11 -0.08 0.00 12 1 -0.22 0.05 0.00 0.04 0.19 0.00 -0.08 -0.01 0.00 13 1 0.03 -0.01 0.00 -0.17 0.10 0.00 -0.17 0.09 0.00 14 6 0.07 -0.06 0.00 0.27 -0.16 0.00 -0.32 0.21 0.00 15 1 0.03 0.01 0.00 0.16 0.09 0.00 -0.18 -0.10 0.00 16 1 0.01 -0.06 0.00 -0.03 -0.16 0.00 -0.02 0.20 0.00 34 35 36 A A A Frequencies -- 1765.7079 2727.0887 2727.1635 Red. masses -- 9.7986 1.0956 1.0942 Frc consts -- 17.9992 4.8009 4.7946 IR Inten -- 0.0349 43.2177 37.2790 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 -0.14 0.00 0.00 -0.01 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 1 0.02 -0.12 0.00 0.04 0.46 0.00 -0.04 -0.46 0.00 8 1 0.03 -0.20 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 9 1 0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 10 6 -0.19 -0.12 0.00 0.04 -0.05 0.00 -0.04 0.05 0.00 11 1 -0.10 -0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 12 1 -0.03 -0.20 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 13 1 -0.10 0.05 0.00 -0.50 0.18 0.00 0.49 -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 0.10 0.05 0.00 -0.49 -0.17 0.00 -0.49 -0.18 0.00 16 1 -0.02 -0.12 0.00 0.04 -0.46 0.00 0.04 -0.47 0.00 37 38 39 A A A Frequencies -- 2745.2177 2748.8163 2755.8838 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7512 4.7602 4.8028 IR Inten -- 97.5894 38.4833 96.8563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 1 0.01 0.06 0.00 0.00 0.02 0.00 0.00 0.01 0.00 8 1 0.39 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 9 1 0.01 0.54 0.00 0.01 0.61 0.00 -0.01 -0.44 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.54 0.00 0.01 -0.61 0.00 0.01 -0.44 0.00 12 1 -0.39 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 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 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 16 1 -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.7106 2781.9592 2788.7307 Red. masses -- 1.0802 1.0543 1.0546 Frc consts -- 4.8645 4.8077 4.8320 IR Inten -- 191.3816 239.6974 114.6026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.06 0.00 -0.01 -0.52 0.00 0.01 0.53 0.00 8 1 0.54 -0.27 0.00 0.03 -0.02 0.00 -0.06 0.03 0.00 9 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 10 6 -0.01 0.00 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 11 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 12 1 0.54 0.27 0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 13 1 0.07 -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 0.07 0.03 0.00 0.43 0.19 0.00 0.42 0.18 0.00 16 1 0.00 -0.06 0.00 0.01 -0.52 0.00 0.01 -0.53 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 560.84683 766.076681326.92350 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) 0.15443 0.11306 0.06527 Rotational constants (GHZ): 3.21789 2.35582 1.36009 Zero-point vibrational energy 325776.3 (Joules/Mol) 77.86240 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.69 279.73 484.97 555.64 591.30 (Kelvin) 604.05 681.26 797.04 829.31 855.98 1018.20 1158.49 1176.36 1203.88 1288.52 1368.95 1372.80 1379.41 1415.16 1480.68 1491.60 1581.47 1674.10 1718.58 1824.22 1891.92 1913.73 1948.95 1982.86 2035.87 2468.11 2515.63 2515.75 2540.46 3923.67 3923.78 3949.75 3954.93 3965.10 3977.80 4002.61 4012.36 Zero-point correction= 0.124082 (Hartree/Particle) Thermal correction to Energy= 0.131215 Thermal correction to Enthalpy= 0.132159 Thermal correction to Gibbs Free Energy= 0.090791 Sum of electronic and zero-point Energies= 0.211372 Sum of electronic and thermal Energies= 0.218506 Sum of electronic and thermal Enthalpies= 0.219450 Sum of electronic and thermal Free Energies= 0.178082 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.339 27.508 87.066 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.561 21.546 19.394 Vibration 1 0.593 1.987 9.014 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.500 1.015 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.893 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 1.043 0.458 Q Log10(Q) Ln(Q) Total Bot 0.173374D-41 -41.761015 -96.158291 Total V=0 0.205329D+16 15.312450 35.258219 Vib (Bot) 0.153730D-54 -54.813240 -126.212149 Vib (Bot) 1 0.343222D+02 1.535575 3.535792 Vib (Bot) 2 0.102774D+01 0.011884 0.027363 Vib (Bot) 3 0.551890D+00 -0.258147 -0.594406 Vib (Bot) 4 0.466142D+00 -0.331482 -0.763265 Vib (Bot) 5 0.430180D+00 -0.366350 -0.843552 Vib (Bot) 6 0.418284D+00 -0.378529 -0.871596 Vib (Bot) 7 0.355175D+00 -0.449558 -1.035146 Vib (Bot) 8 0.282203D+00 -0.549438 -1.265128 Vib (Bot) 9 0.265319D+00 -0.576232 -1.326823 Vib (Bot) 10 0.252291D+00 -0.598099 -1.377174 Vib (V=0) 0.182064D+03 2.260225 5.204361 Vib (V=0) 1 0.348258D+02 1.541901 3.550359 Vib (V=0) 2 0.164291D+01 0.215615 0.496471 Vib (V=0) 3 0.124470D+01 0.095066 0.218897 Vib (V=0) 4 0.118358D+01 0.073199 0.168548 Vib (V=0) 5 0.115959D+01 0.064303 0.148064 Vib (V=0) 6 0.115189D+01 0.061411 0.141404 Vib (V=0) 7 0.111331D+01 0.046616 0.107337 Vib (V=0) 8 0.107414D+01 0.031062 0.071522 Vib (V=0) 9 0.106603D+01 0.027771 0.063945 Vib (V=0) 10 0.106005D+01 0.025324 0.058311 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270289D+06 5.431828 12.507245 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125790 0.000015933 -0.000000005 2 6 -0.000135159 0.000054361 0.000000172 3 6 0.000031273 -0.000147020 -0.000000276 4 6 -0.000116528 0.000096625 0.000000052 5 6 -0.000019181 -0.000142488 0.000000171 6 6 0.000075805 0.000101164 0.000000074 7 1 0.000034790 -0.000015633 0.000000066 8 1 -0.000032488 -0.000042755 -0.000000021 9 1 0.000069631 0.000012109 -0.000000079 10 6 -0.000052199 0.000044649 -0.000000012 11 1 0.000044960 0.000054385 -0.000000075 12 1 -0.000053346 -0.000007387 -0.000000080 13 1 0.000015317 -0.000016150 -0.000000003 14 6 0.000014171 -0.000066897 0.000000083 15 1 -0.000006351 0.000021163 0.000000010 16 1 0.000003516 0.000037939 -0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147020 RMS 0.000055622 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073801 RMS 0.000028240 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02122 0.02310 0.02339 0.02894 Eigenvalues --- 0.03045 0.04439 0.04450 0.08569 0.08590 Eigenvalues --- 0.10411 0.10594 0.10777 0.10936 0.11210 Eigenvalues --- 0.11225 0.14609 0.14738 0.15350 0.16557 Eigenvalues --- 0.18517 0.26239 0.26383 0.26903 0.26949 Eigenvalues --- 0.27532 0.27964 0.28037 0.28088 0.37889 Eigenvalues --- 0.38710 0.39896 0.42622 0.66319 0.71766 Eigenvalues --- 0.75010 0.76595 Angle between quadratic step and forces= 32.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021003 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54516 -0.00007 0.00000 -0.00017 -0.00017 2.54499 R2 2.75542 0.00005 0.00000 0.00015 0.00015 2.75557 R3 2.05713 0.00005 0.00000 0.00019 0.00019 2.05732 R4 2.78448 -0.00007 0.00000 -0.00013 -0.00013 2.78435 R5 2.05973 0.00003 0.00000 0.00013 0.00013 2.05986 R6 2.81062 0.00006 0.00000 0.00027 0.00027 2.81089 R7 2.53907 0.00000 0.00000 -0.00005 -0.00005 2.53902 R8 2.78449 -0.00007 0.00000 -0.00013 -0.00013 2.78435 R9 2.53907 0.00000 0.00000 -0.00005 -0.00005 2.53902 R10 2.54516 -0.00007 0.00000 -0.00017 -0.00017 2.54499 R11 2.05973 0.00003 0.00000 0.00013 0.00013 2.05986 R12 2.05713 0.00005 0.00000 0.00019 0.00019 2.05732 R13 2.03983 0.00003 0.00000 0.00013 0.00013 2.03996 R14 2.04084 0.00000 0.00000 -0.00002 -0.00002 2.04082 R15 2.04084 0.00000 0.00000 -0.00002 -0.00002 2.04082 R16 2.03983 0.00003 0.00000 0.00013 0.00013 2.03996 A1 2.10627 0.00000 0.00000 -0.00003 -0.00003 2.10623 A2 2.12931 0.00001 0.00000 0.00011 0.00011 2.12942 A3 2.04761 0.00000 0.00000 -0.00008 -0.00008 2.04754 A4 2.13209 0.00001 0.00000 0.00010 0.00010 2.13219 A5 2.11996 0.00006 0.00000 0.00053 0.00053 2.12050 A6 2.03113 -0.00007 0.00000 -0.00064 -0.00064 2.03050 A7 2.04483 -0.00001 0.00000 -0.00007 -0.00007 2.04476 A8 2.09593 0.00002 0.00000 0.00019 0.00019 2.09612 A9 2.14243 -0.00001 0.00000 -0.00012 -0.00012 2.14230 A10 2.04482 -0.00001 0.00000 -0.00006 -0.00006 2.04476 A11 2.14244 -0.00001 0.00000 -0.00014 -0.00014 2.14230 A12 2.09592 0.00002 0.00000 0.00020 0.00020 2.09612 A13 2.13209 0.00001 0.00000 0.00010 0.00010 2.13219 A14 2.03113 -0.00007 0.00000 -0.00063 -0.00063 2.03050 A15 2.11996 0.00006 0.00000 0.00054 0.00054 2.12050 A16 2.10627 0.00000 0.00000 -0.00003 -0.00003 2.10623 A17 2.04761 0.00000 0.00000 -0.00008 -0.00008 2.04754 A18 2.12931 0.00001 0.00000 0.00011 0.00011 2.12942 A19 2.15326 0.00001 0.00000 0.00016 0.00016 2.15342 A20 2.15847 0.00001 0.00000 0.00020 0.00020 2.15867 A21 1.97146 -0.00003 0.00000 -0.00036 -0.00036 1.97110 A22 2.15847 0.00001 0.00000 0.00020 0.00020 2.15867 A23 2.15326 0.00001 0.00000 0.00016 0.00016 2.15342 A24 1.97145 -0.00003 0.00000 -0.00036 -0.00036 1.97110 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D6 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D7 3.14155 0.00000 0.00000 0.00002 0.00002 3.14158 D8 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00001 D9 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00004 D10 -3.14149 0.00000 0.00000 -0.00006 -0.00006 -3.14155 D11 -3.14151 0.00000 0.00000 -0.00005 -0.00005 -3.14156 D12 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 D13 -0.00013 0.00000 0.00000 0.00008 0.00008 -0.00005 D14 3.14145 0.00000 0.00000 0.00009 0.00009 3.14154 D15 3.14145 0.00000 0.00000 0.00009 0.00009 3.14154 D16 -0.00015 0.00000 0.00000 0.00009 0.00009 -0.00006 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00004 D22 -3.14151 0.00000 0.00000 -0.00005 -0.00005 -3.14156 D23 -3.14149 0.00000 0.00000 -0.00006 -0.00006 -3.14155 D24 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00004 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D28 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D29 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D31 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000812 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-1.548220D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4581 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0886 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.4735 -DE/DX = -0.0001 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4873 -DE/DX = 0.0001 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4735 -DE/DX = -0.0001 ! ! R9 R(4,14) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = -0.0001 ! ! R11 R(5,11) 1.09 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0886 -DE/DX = 0.0001 ! ! R13 R(7,10) 1.0794 -DE/DX = 0.0 ! ! R14 R(10,13) 1.08 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0794 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6801 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0003 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3196 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1597 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4649 -DE/DX = 0.0001 ! ! A6 A(3,2,9) 116.3753 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 117.1603 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0877 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.752 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1597 -DE/DX = 0.0 ! ! A11 A(3,4,14) 122.7528 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.0875 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.16 -DE/DX = 0.0 ! ! A14 A(4,5,11) 116.3752 -DE/DX = -0.0001 ! ! A15 A(6,5,11) 121.4647 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 120.6801 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.3196 -DE/DX = 0.0 ! ! A18 A(5,6,12) 122.0003 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.373 -DE/DX = 0.0 ! ! A20 A(3,10,13) 123.6709 -DE/DX = 0.0 ! ! A21 A(7,10,13) 112.9561 -DE/DX = 0.0 ! ! A22 A(4,14,15) 123.6711 -DE/DX = 0.0 ! ! A23 A(4,14,16) 123.3729 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.956 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9996 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0022 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.998 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9978 -DE/DX = 0.0 ! ! D8 D(8,1,6,12) -0.002 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0053 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.994 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9951 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0056 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0074 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 179.9919 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.9918 -DE/DX = 0.0 ! ! D16 D(10,3,4,14) -0.0088 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -0.0006 -DE/DX = 0.0 ! ! D18 D(2,3,10,13) 179.9991 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 180.0001 -DE/DX = 0.0 ! ! D20 D(4,3,10,13) -0.0001 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0053 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) -179.9953 -DE/DX = 0.0 ! ! D23 D(14,4,5,6) -179.9941 -DE/DX = 0.0 ! ! D24 D(14,4,5,11) 0.0053 -DE/DX = 0.0 ! ! D25 D(3,4,14,15) -0.0002 -DE/DX = 0.0 ! ! D26 D(3,4,14,16) 180.0001 -DE/DX = 0.0 ! ! D27 D(5,4,14,15) 179.9992 -DE/DX = 0.0 ! ! D28 D(5,4,14,16) -0.0006 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0004 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) 179.9994 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -179.9998 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 15:44:45 2017.