Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6168. 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 14-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX3\XYL PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.55053 -0.78021 0.00026 C -3.17773 -0.78021 0.00026 C -2.45579 0.44491 0.00026 C -3.17366 1.66878 0.00063 C -4.59508 1.6394 0.00079 C -5.26658 0.44143 0.0005 H -5.11126 -1.72656 0.00018 H -2.61294 -1.72453 0.00004 C -1.03406 0.47445 0. C -2.45091 2.8935 0.00075 H -5.14232 2.59386 0.00087 H -6.36622 0.41506 0.0006 H -1.38096 2.8833 0.00075 H -2.97705 3.82521 0.00084 H -0.47993 -0.44084 0.00815 H -0.51843 1.41198 -0.00835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,7) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,8) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,9) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,10) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,11) 1.1002 estimate D2E/DX2 ! ! R12 R(6,12) 1.1 estimate D2E/DX2 ! ! R13 R(9,15) 1.07 estimate D2E/DX2 ! ! R14 R(9,16) 1.07 estimate D2E/DX2 ! ! R15 R(10,13) 1.07 estimate D2E/DX2 ! ! R16 R(10,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,8) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,9) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,10) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,11) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,11) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,12) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,12) 120.6457 estimate D2E/DX2 ! ! A19 A(3,9,15) 120.0 estimate D2E/DX2 ! ! A20 A(3,9,16) 120.0 estimate D2E/DX2 ! ! A21 A(15,9,16) 120.0 estimate D2E/DX2 ! ! A22 A(4,10,13) 120.0 estimate D2E/DX2 ! ! A23 A(4,10,14) 120.0 estimate D2E/DX2 ! ! A24 A(13,10,14) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9971 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -179.9936 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,9) -179.9875 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 179.9947 estimate D2E/DX2 ! ! D15 D(9,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(9,3,4,10) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,9,15) -0.5165 estimate D2E/DX2 ! ! D18 D(2,3,9,16) 179.4835 estimate D2E/DX2 ! ! D19 D(4,3,9,15) 179.4789 estimate D2E/DX2 ! ! D20 D(4,3,9,16) -0.5211 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D22 D(3,4,5,11) -179.9878 estimate D2E/DX2 ! ! D23 D(10,4,5,6) 179.9916 estimate D2E/DX2 ! ! D24 D(10,4,5,11) 0.0078 estimate D2E/DX2 ! ! D25 D(3,4,10,13) -0.0118 estimate D2E/DX2 ! ! D26 D(3,4,10,14) 179.9882 estimate D2E/DX2 ! ! D27 D(5,4,10,13) 179.9926 estimate D2E/DX2 ! ! D28 D(5,4,10,14) -0.0074 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D30 D(4,5,6,12) -179.999 estimate D2E/DX2 ! ! D31 D(11,5,6,1) 179.9938 estimate D2E/DX2 ! ! D32 D(11,5,6,12) -0.0156 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 -4.550529 -0.780211 0.000263 2 6 0 -3.177728 -0.780211 0.000263 3 6 0 -2.455790 0.444910 0.000263 4 6 0 -3.173660 1.668776 0.000633 5 6 0 -4.595076 1.639403 0.000787 6 6 0 -5.266581 0.441428 0.000497 7 1 0 -5.111260 -1.726557 0.000183 8 1 0 -2.612939 -1.724533 0.000035 9 6 0 -1.034063 0.474453 0.000000 10 6 0 -2.450910 2.893502 0.000748 11 1 0 -5.142317 2.593859 0.000869 12 1 0 -6.366218 0.415061 0.000599 13 1 0 -1.380959 2.883301 0.000747 14 1 0 -2.977052 3.825207 0.000835 15 1 0 -0.479927 -0.440843 0.008148 16 1 0 -0.518431 1.411978 -0.008346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 1.099995 2.152700 3.430275 3.909294 3.405310 8 H 2.155458 1.100332 2.175127 3.439325 3.904476 9 C 3.733593 2.483844 1.422034 2.450364 3.746722 10 C 4.231379 3.744921 2.448597 1.422083 2.483991 11 H 3.425575 3.904351 3.440263 2.175176 1.100209 12 H 2.173799 3.405164 3.910542 3.429902 2.153127 13 H 4.844327 4.080405 2.664773 2.165375 3.446423 14 H 4.866796 4.609788 3.420252 2.165375 2.719511 15 H 4.084732 2.719074 2.165331 3.421513 4.611066 16 H 4.589508 3.446394 2.165331 2.667634 4.082994 6 7 8 9 10 6 C 0.000000 7 H 2.173542 0.000000 8 H 3.425376 2.498322 0.000000 9 C 4.232647 4.633355 2.707100 0.000000 10 C 3.733721 5.331267 4.620877 2.803436 0.000000 11 H 2.156015 4.320528 5.004624 4.622730 2.708036 12 H 1.099953 2.482226 4.320297 5.332486 4.633822 13 H 4.589206 5.930088 4.769687 2.433699 1.070000 14 H 4.085573 5.947851 5.561672 3.873340 1.070000 15 H 4.867291 4.806493 2.489512 1.070000 3.873330 16 H 4.846337 5.562783 3.771570 1.070000 2.435051 11 12 13 14 15 11 H 0.000000 12 H 2.499019 0.000000 13 H 3.772478 5.562825 0.000000 14 H 2.490902 4.807863 1.853294 0.000000 15 H 5.563035 5.948198 3.444104 4.943164 0.000000 16 H 4.772552 5.932162 1.705529 3.445080 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 1.862804 -0.709543 0.000162 2 6 0 0.677576 -1.402231 0.000162 3 6 0 -0.563891 -0.708780 0.000162 4 6 0 -0.561646 0.710086 -0.000208 5 6 0 0.680376 1.401944 -0.000362 6 6 0 1.864604 0.706482 -0.000072 7 1 0 2.824427 -1.243652 0.000242 8 1 0 0.666443 -2.502507 0.000390 9 6 0 -1.806268 -1.400648 0.000425 10 6 0 -1.803615 1.402787 -0.000323 11 1 0 0.671246 2.502115 -0.000444 12 1 0 2.827297 1.238573 -0.000174 13 1 0 -2.722226 0.854104 -0.000322 14 1 0 -1.819482 2.472669 -0.000411 15 1 0 -1.822850 -2.470488 -0.007723 16 1 0 -2.724503 -0.851399 0.008771 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4158612 2.3097219 1.3779724 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.4085327188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109359184869 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 -- -1.10105 -1.00847 -0.97560 -0.87725 -0.84814 Alpha occ. eigenvalues -- -0.76857 -0.71625 -0.62649 -0.60739 -0.57371 Alpha occ. eigenvalues -- -0.52151 -0.51889 -0.50063 -0.49653 -0.49450 Alpha occ. eigenvalues -- -0.44315 -0.43370 -0.38934 -0.38599 -0.29823 Alpha virt. eigenvalues -- -0.04124 0.03463 0.03556 0.09893 0.15114 Alpha virt. eigenvalues -- 0.15132 0.17452 0.17860 0.18458 0.18827 Alpha virt. eigenvalues -- 0.19068 0.20747 0.21310 0.21856 0.22130 Alpha virt. eigenvalues -- 0.22224 0.22626 0.22951 0.23432 0.24639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138903 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167425 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.964027 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.964226 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.167354 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138741 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852181 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846510 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.336143 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.335948 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846458 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852202 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.844772 0.000000 0.000000 0.000000 14 H 0.000000 0.850192 0.000000 0.000000 15 H 0.000000 0.000000 0.850123 0.000000 16 H 0.000000 0.000000 0.000000 0.844795 Mulliken charges: 1 1 C -0.138903 2 C -0.167425 3 C 0.035973 4 C 0.035774 5 C -0.167354 6 C -0.138741 7 H 0.147819 8 H 0.153490 9 C -0.336143 10 C -0.335948 11 H 0.153542 12 H 0.147798 13 H 0.155228 14 H 0.149808 15 H 0.149877 16 H 0.155205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008916 2 C -0.013935 3 C 0.035973 4 C 0.035774 5 C -0.013812 6 C 0.009057 9 C -0.031062 10 C -0.030911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3572 Y= 0.0003 Z= 0.0006 Tot= 0.3572 N-N= 1.874085327188D+02 E-N=-3.246254330126D+02 KE=-2.480215214802D+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 0.027483497 -0.029009227 0.000003333 2 6 -0.029118603 -0.031687118 0.000145188 3 6 0.106472355 -0.009099266 -0.000004981 4 6 0.044834221 0.097482029 -0.000150658 5 6 -0.042178236 -0.010547325 -0.000015578 6 6 -0.011622960 0.038676832 0.000031260 7 1 0.002540158 0.004558189 -0.000018052 8 1 -0.002932605 0.004436144 -0.000000355 9 6 -0.072068851 -0.013476575 0.000006792 10 6 -0.047178483 -0.056036753 0.000017933 11 1 0.002433997 -0.004719893 0.000001788 12 1 0.005237949 -0.000020092 -0.000005540 13 1 0.002211239 0.006203177 0.000002877 14 1 0.003338852 0.002810621 0.000005956 15 1 0.004075001 0.001533686 -0.000176516 16 1 0.006472471 -0.001104428 0.000156554 ------------------------------------------------------------------- Cartesian Forces: Max 0.106472355 RMS 0.029183078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061779158 RMS 0.014949910 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 --- 0.01797 0.01797 0.01797 0.01797 0.01808 Eigenvalues --- 0.01815 0.01823 0.02028 0.02029 0.02130 Eigenvalues --- 0.02159 0.02212 0.02296 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22469 0.24479 0.25000 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39674 Eigenvalues --- 0.39918 0.42148 0.42156 0.42308 0.42879 Eigenvalues --- 0.48497 0.49814 RFO step: Lambda=-3.74314756D-02 EMin= 1.79663397D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.08741059 RMS(Int)= 0.00271174 Iteration 2 RMS(Cart)= 0.00408178 RMS(Int)= 0.00009273 Iteration 3 RMS(Cart)= 0.00000867 RMS(Int)= 0.00009258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 -0.01526 0.00000 -0.02985 -0.02994 2.56427 R2 2.67590 0.02929 0.00000 0.05832 0.05813 2.73404 R3 2.07869 -0.00522 0.00000 -0.01390 -0.01390 2.06479 R4 2.68721 0.03127 0.00000 0.06998 0.07006 2.75728 R5 2.07933 -0.00531 0.00000 -0.01417 -0.01417 2.06516 R6 2.68127 0.05613 0.00000 0.12480 0.12498 2.80626 R7 2.68725 -0.06178 0.00000 -0.13422 -0.13422 2.55304 R8 2.68666 0.03140 0.00000 0.07015 0.07024 2.75690 R9 2.68735 -0.06165 0.00000 -0.13396 -0.13396 2.55338 R10 2.59524 -0.01575 0.00000 -0.03084 -0.03093 2.56430 R11 2.07909 -0.00531 0.00000 -0.01414 -0.01414 2.06495 R12 2.07861 -0.00524 0.00000 -0.01395 -0.01395 2.06466 R13 2.02201 0.00080 0.00000 0.00194 0.00194 2.02395 R14 2.02201 0.00215 0.00000 0.00523 0.00523 2.02724 R15 2.02201 0.00215 0.00000 0.00524 0.00524 2.02724 R16 2.02201 0.00081 0.00000 0.00196 0.00196 2.02397 A1 2.10096 0.00578 0.00000 0.01023 0.00994 2.11090 A2 2.10570 -0.00275 0.00000 -0.00439 -0.00424 2.10146 A3 2.07652 -0.00304 0.00000 -0.00584 -0.00569 2.07083 A4 2.10330 0.00406 0.00000 0.01463 0.01462 2.11792 A5 2.10981 -0.00228 0.00000 -0.00858 -0.00857 2.10124 A6 2.07008 -0.00178 0.00000 -0.00606 -0.00605 2.06403 A7 2.07862 -0.00984 0.00000 -0.02477 -0.02447 2.05414 A8 2.12407 -0.01283 0.00000 -0.04921 -0.04936 2.07472 A9 2.08050 0.02268 0.00000 0.07398 0.07383 2.15433 A10 2.08061 -0.01016 0.00000 -0.02593 -0.02563 2.05498 A11 2.07798 0.02309 0.00000 0.07547 0.07532 2.15330 A12 2.12459 -0.01294 0.00000 -0.04954 -0.04968 2.07491 A13 2.10235 0.00427 0.00000 0.01532 0.01531 2.11766 A14 2.07073 -0.00189 0.00000 -0.00642 -0.00642 2.06431 A15 2.11010 -0.00238 0.00000 -0.00890 -0.00890 2.10121 A16 2.10053 0.00588 0.00000 0.01052 0.01023 2.11077 A17 2.07699 -0.00309 0.00000 -0.00602 -0.00588 2.07111 A18 2.10566 -0.00279 0.00000 -0.00449 -0.00435 2.10131 A19 2.09440 0.00159 0.00000 0.00803 0.00803 2.10242 A20 2.09440 0.00548 0.00000 0.02767 0.02767 2.12206 A21 2.09440 -0.00707 0.00000 -0.03569 -0.03569 2.05870 A22 2.09440 0.00550 0.00000 0.02777 0.02777 2.12217 A23 2.09440 0.00159 0.00000 0.00802 0.00802 2.10241 A24 2.09440 -0.00709 0.00000 -0.03579 -0.03579 2.05861 D1 -0.00019 -0.00001 0.00000 -0.00011 -0.00011 -0.00030 D2 -3.14154 0.00000 0.00000 0.00007 0.00006 -3.14148 D3 3.14151 -0.00001 0.00000 -0.00023 -0.00023 3.14128 D4 0.00016 0.00000 0.00000 -0.00005 -0.00006 0.00010 D5 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D6 -3.14148 0.00000 0.00000 -0.00002 -0.00003 -3.14151 D7 3.14144 0.00001 0.00000 0.00018 0.00018 -3.14157 D8 0.00001 0.00001 0.00000 0.00009 0.00009 0.00010 D9 0.00030 0.00001 0.00000 0.00011 0.00011 0.00040 D10 -3.14138 0.00001 0.00000 0.00021 0.00021 -3.14117 D11 -3.14153 -0.00001 0.00000 -0.00007 -0.00007 3.14159 D12 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D13 -0.00017 0.00000 0.00000 -0.00006 -0.00006 -0.00023 D14 3.14150 -0.00001 0.00000 -0.00028 -0.00029 3.14121 D15 3.14150 -0.00001 0.00000 -0.00016 -0.00016 3.14134 D16 -0.00001 -0.00002 0.00000 -0.00038 -0.00039 -0.00040 D17 -0.00901 0.00014 0.00000 0.00251 0.00251 -0.00650 D18 3.13258 0.00013 0.00000 0.00226 0.00226 3.13484 D19 3.13250 0.00015 0.00000 0.00262 0.00262 3.13512 D20 -0.00910 0.00013 0.00000 0.00236 0.00236 -0.00673 D21 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D22 -3.14138 0.00000 0.00000 -0.00005 -0.00004 -3.14142 D23 3.14145 0.00002 0.00000 0.00025 0.00025 -3.14149 D24 0.00014 0.00001 0.00000 0.00019 0.00018 0.00031 D25 -0.00021 0.00000 0.00000 0.00008 0.00008 -0.00013 D26 3.14139 0.00001 0.00000 0.00020 0.00020 3.14159 D27 3.14146 -0.00001 0.00000 -0.00015 -0.00015 3.14131 D28 -0.00013 0.00000 0.00000 -0.00002 -0.00002 -0.00015 D29 0.00018 0.00000 0.00000 -0.00002 -0.00002 0.00016 D30 -3.14158 0.00000 0.00000 0.00007 0.00007 -3.14151 D31 3.14149 0.00000 0.00000 0.00005 0.00005 3.14153 D32 -0.00027 0.00001 0.00000 0.00014 0.00014 -0.00013 Item Value Threshold Converged? Maximum Force 0.061779 0.000450 NO RMS Force 0.014950 0.000300 NO Maximum Displacement 0.300972 0.001800 NO RMS Displacement 0.085020 0.001200 NO Predicted change in Energy=-2.039415D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.510222 -0.774468 0.000523 2 6 0 -3.153339 -0.788432 0.000591 3 6 0 -2.381495 0.449789 0.000308 4 6 0 -3.132263 1.731035 0.000472 5 6 0 -4.589617 1.664163 0.000613 6 6 0 -5.241390 0.473969 0.000542 7 1 0 -5.072879 -1.711101 0.000441 8 1 0 -2.610187 -1.736732 0.000468 9 6 0 -1.032417 0.377556 -0.000113 10 6 0 -2.534518 2.942820 0.000668 11 1 0 -5.150838 2.601754 0.000571 12 1 0 -6.333487 0.441740 0.000568 13 1 0 -1.466394 3.042569 0.000832 14 1 0 -3.122303 3.838158 0.000780 15 1 0 -0.539610 -0.573341 0.005765 16 1 0 -0.422484 1.260038 -0.006506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356955 0.000000 3 C 2.455664 1.459088 0.000000 4 C 2.859426 2.519556 1.485007 0.000000 5 C 2.439923 2.842203 2.520022 1.458888 0.000000 6 C 1.446790 2.440003 2.859998 2.455328 1.356971 7 H 1.092641 2.129777 3.451521 3.951493 3.409684 8 H 2.129809 1.092835 2.198448 3.506847 3.935001 9 C 3.663645 2.420298 1.351010 2.498252 3.782728 10 C 4.209707 3.782219 2.497723 1.351192 2.420413 11 H 3.436460 3.934890 3.507166 2.198362 1.092724 12 H 2.191679 3.409789 3.952000 3.451104 2.129647 13 H 4.882075 4.185971 2.749530 2.120198 3.413873 14 H 4.816912 4.626694 3.468406 2.107146 2.622836 15 H 3.975707 2.622570 2.106980 3.468721 4.626987 16 H 4.566056 3.413774 2.119970 2.750416 4.186690 6 7 8 9 10 6 C 0.000000 7 H 2.191558 0.000000 8 H 3.436631 2.462825 0.000000 9 C 4.210078 4.548387 2.638100 0.000000 10 C 3.663657 5.301156 4.680164 2.972690 0.000000 11 H 2.129711 4.313559 5.027660 4.680646 2.638457 12 H 1.092572 2.494766 4.313781 5.301459 4.548358 13 H 4.565994 5.966918 4.914263 2.700117 1.072771 14 H 3.975966 5.882094 5.598362 4.042696 1.071037 15 H 4.817014 4.673869 2.375036 1.071027 4.042656 16 H 4.882603 5.518504 3.710354 1.072769 2.700462 11 12 13 14 15 11 H 0.000000 12 H 2.462583 0.000000 13 H 3.710720 5.518415 0.000000 14 H 2.375637 4.674116 1.837116 0.000000 15 H 5.598632 5.882128 3.732794 5.111912 0.000000 16 H 4.915037 5.967380 2.065725 3.733065 1.837157 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 1.838707 -0.724082 -0.000085 2 6 0 0.674556 -1.421275 -0.000153 3 6 0 -0.616890 -0.742229 0.000131 4 6 0 -0.615807 0.742778 -0.000034 5 6 0 0.675884 1.420927 -0.000175 6 6 0 1.839439 0.722708 -0.000103 7 1 0 2.797308 -1.248437 -0.000002 8 1 0 0.684562 -2.514064 -0.000030 9 6 0 -1.744882 -1.485776 0.000551 10 6 0 -1.743629 1.486914 -0.000230 11 1 0 0.686881 2.513596 -0.000133 12 1 0 2.798362 1.246329 -0.000130 13 1 0 -2.715954 1.033678 -0.000394 14 1 0 -1.688368 2.556525 -0.000342 15 1 0 -1.690109 -2.555385 -0.005327 16 1 0 -2.716947 -1.032033 0.006944 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1890555 2.3887127 1.3657328 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 186.9139931648 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\kz1015\Desktop\computational ts\EX3\XYL PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000022 -0.000216 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.893377853495E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 0.010424168 -0.008036187 0.000002452 2 6 -0.017483185 -0.006380631 0.000110382 3 6 0.010284939 0.003962005 0.000012495 4 6 0.008883706 0.007321748 -0.000112787 5 6 -0.014156807 -0.012212517 -0.000018917 6 6 -0.001873142 0.013038407 0.000014744 7 1 -0.000894238 0.002592900 -0.000009105 8 1 0.000626978 0.002441397 0.000004063 9 6 -0.014721601 0.003958260 -0.000027401 10 6 -0.003889900 -0.014873421 0.000007543 11 1 0.002424227 -0.000592597 0.000001825 12 1 0.001792831 -0.002074660 -0.000001089 13 1 0.002652523 0.005226927 -0.000005789 14 1 0.002705662 0.006893873 0.000010339 15 1 0.007348018 -0.001023190 -0.000127754 16 1 0.005875822 -0.000242315 0.000139000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017483185 RMS 0.006409544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009941099 RMS 0.003157927 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= -2.00D-02 DEPred=-2.04D-02 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0011D-01 Trust test= 9.82D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01797 0.01797 0.01797 0.01797 0.01809 Eigenvalues --- 0.01816 0.01823 0.02030 0.02030 0.02129 Eigenvalues --- 0.02160 0.02209 0.02296 0.15114 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16061 0.22000 0.22246 0.24452 0.25000 Eigenvalues --- 0.26699 0.33388 0.33651 0.33671 0.33685 Eigenvalues --- 0.36035 0.37230 0.37230 0.37231 0.38943 Eigenvalues --- 0.39967 0.40766 0.42152 0.42653 0.46851 Eigenvalues --- 0.48578 0.50913 RFO step: Lambda=-2.80091290D-03 EMin= 1.79663385D-02 Quartic linear search produced a step of 0.07127. Iteration 1 RMS(Cart)= 0.01927829 RMS(Int)= 0.00030755 Iteration 2 RMS(Cart)= 0.00031220 RMS(Int)= 0.00002798 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56427 -0.00744 -0.00213 -0.01593 -0.01809 2.54618 R2 2.73404 0.00421 0.00414 0.00941 0.01350 2.74753 R3 2.06479 -0.00176 -0.00099 -0.00547 -0.00646 2.05833 R4 2.75728 0.00987 0.00499 0.02493 0.02995 2.78723 R5 2.06516 -0.00181 -0.00101 -0.00561 -0.00662 2.05853 R6 2.80626 -0.00112 0.00891 -0.00258 0.00638 2.81264 R7 2.55304 -0.00164 -0.00957 -0.00355 -0.01311 2.53993 R8 2.75690 0.00994 0.00501 0.02511 0.03014 2.78704 R9 2.55338 -0.00182 -0.00955 -0.00400 -0.01355 2.53984 R10 2.56430 -0.00740 -0.00220 -0.01587 -0.01810 2.54620 R11 2.06495 -0.00175 -0.00101 -0.00544 -0.00645 2.05850 R12 2.06466 -0.00173 -0.00099 -0.00537 -0.00636 2.05830 R13 2.02395 0.00429 0.00014 0.01223 0.01237 2.03632 R14 2.02724 0.00314 0.00037 0.00894 0.00931 2.03655 R15 2.02724 0.00313 0.00037 0.00890 0.00927 2.03651 R16 2.02397 0.00428 0.00014 0.01220 0.01234 2.03631 A1 2.11090 -0.00013 0.00071 -0.00330 -0.00268 2.10822 A2 2.10146 0.00224 -0.00030 0.01591 0.01565 2.11711 A3 2.07083 -0.00210 -0.00041 -0.01261 -0.01297 2.05786 A4 2.11792 0.00258 0.00104 0.01178 0.01282 2.13074 A5 2.10124 0.00052 -0.00061 0.00606 0.00546 2.10670 A6 2.06403 -0.00311 -0.00043 -0.01785 -0.01828 2.04575 A7 2.05414 -0.00241 -0.00174 -0.00834 -0.00999 2.04415 A8 2.07472 0.00562 -0.00352 0.02346 0.01989 2.09461 A9 2.15433 -0.00321 0.00526 -0.01512 -0.00990 2.14442 A10 2.05498 -0.00253 -0.00183 -0.00886 -0.01059 2.04439 A11 2.15330 -0.00306 0.00537 -0.01449 -0.00917 2.14413 A12 2.07491 0.00560 -0.00354 0.02335 0.01976 2.09467 A13 2.11766 0.00261 0.00109 0.01193 0.01302 2.13069 A14 2.06431 -0.00314 -0.00046 -0.01804 -0.01850 2.04581 A15 2.10121 0.00053 -0.00063 0.00611 0.00548 2.10668 A16 2.11077 -0.00012 0.00073 -0.00322 -0.00257 2.10819 A17 2.07111 -0.00214 -0.00042 -0.01282 -0.01319 2.05792 A18 2.10131 0.00225 -0.00031 0.01603 0.01577 2.11708 A19 2.10242 0.00481 0.00057 0.03149 0.03206 2.13448 A20 2.12206 0.00264 0.00197 0.01688 0.01885 2.14091 A21 2.05870 -0.00744 -0.00254 -0.04837 -0.05091 2.00779 A22 2.12217 0.00262 0.00198 0.01679 0.01877 2.14094 A23 2.10241 0.00481 0.00057 0.03148 0.03205 2.13446 A24 2.05861 -0.00743 -0.00255 -0.04827 -0.05082 2.00779 D1 -0.00030 0.00000 -0.00001 -0.00015 -0.00016 -0.00046 D2 -3.14148 0.00000 0.00000 -0.00007 -0.00006 -3.14154 D3 3.14128 -0.00001 -0.00002 -0.00022 -0.00024 3.14103 D4 0.00010 0.00000 0.00000 -0.00014 -0.00015 -0.00004 D5 0.00001 0.00000 0.00000 0.00011 0.00011 0.00012 D6 -3.14151 0.00000 0.00000 0.00002 0.00002 -3.14149 D7 -3.14157 0.00000 0.00001 0.00018 0.00019 -3.14138 D8 0.00010 0.00000 0.00001 0.00009 0.00010 0.00020 D9 0.00040 0.00000 0.00001 0.00018 0.00018 0.00059 D10 -3.14117 0.00000 0.00001 0.00009 0.00011 -3.14106 D11 3.14159 0.00000 0.00000 0.00010 0.00009 -3.14150 D12 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D13 -0.00023 0.00000 0.00000 -0.00015 -0.00015 -0.00038 D14 3.14121 -0.00001 -0.00002 -0.00033 -0.00035 3.14087 D15 3.14134 0.00000 -0.00001 -0.00007 -0.00008 3.14126 D16 -0.00040 -0.00001 -0.00003 -0.00025 -0.00027 -0.00067 D17 -0.00650 0.00011 0.00018 0.00545 0.00562 -0.00088 D18 3.13484 0.00012 0.00016 0.00603 0.00619 3.14103 D19 3.13512 0.00011 0.00019 0.00536 0.00555 3.14066 D20 -0.00673 0.00012 0.00017 0.00594 0.00611 -0.00062 D21 -0.00005 0.00000 0.00000 0.00012 0.00012 0.00008 D22 -3.14142 0.00000 0.00000 -0.00003 -0.00003 -3.14146 D23 -3.14149 0.00001 0.00002 0.00030 0.00031 -3.14118 D24 0.00031 0.00000 0.00001 0.00014 0.00016 0.00047 D25 -0.00013 0.00001 0.00001 0.00041 0.00042 0.00029 D26 3.14159 0.00001 0.00001 0.00047 0.00049 -3.14110 D27 3.14131 0.00000 -0.00001 0.00023 0.00022 3.14153 D28 -0.00015 0.00001 0.00000 0.00029 0.00029 0.00013 D29 0.00016 0.00000 0.00000 -0.00009 -0.00009 0.00007 D30 -3.14151 0.00000 0.00000 -0.00001 0.00000 -3.14151 D31 3.14153 0.00000 0.00000 0.00006 0.00007 -3.14159 D32 -0.00013 0.00000 0.00001 0.00015 0.00016 0.00002 Item Value Threshold Converged? Maximum Force 0.009941 0.000450 NO RMS Force 0.003158 0.000300 NO Maximum Displacement 0.080923 0.001800 NO RMS Displacement 0.019345 0.001200 NO Predicted change in Energy=-1.514187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.520060 -0.784385 0.000929 2 6 0 -3.172718 -0.794777 0.001056 3 6 0 -2.379711 0.448838 0.000284 4 6 0 -3.131867 1.733186 0.000123 5 6 0 -4.604376 1.650345 0.000251 6 6 0 -5.254709 0.470290 0.000589 7 1 0 -5.093113 -1.710677 0.000987 8 1 0 -2.623732 -1.735656 0.001262 9 6 0 -1.036930 0.389935 -0.000180 10 6 0 -2.525966 2.932887 0.000264 11 1 0 -5.156203 2.589538 0.000003 12 1 0 -6.342926 0.423913 0.000601 13 1 0 -1.453941 3.043118 0.000237 14 1 0 -3.079480 3.857427 0.000591 15 1 0 -0.501646 -0.545282 0.000789 16 1 0 -0.416065 1.270817 -0.001262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347382 0.000000 3 C 2.470209 1.474937 0.000000 4 C 2.874933 2.528293 1.488384 0.000000 5 C 2.436190 2.833420 2.528390 1.474838 0.000000 6 C 1.453932 2.436202 2.875078 2.470094 1.347391 7 H 1.089223 2.127625 3.467861 3.963165 3.396371 8 H 2.121551 1.089330 2.198081 3.505861 3.922748 9 C 3.675762 2.442363 1.344073 2.488591 3.783558 10 C 4.218355 3.783354 2.488351 1.344024 2.442274 11 H 3.433371 3.922729 3.505924 2.198016 1.089310 12 H 2.186967 3.396384 3.963294 3.467722 2.127603 13 H 4.904168 4.205191 2.754512 2.128699 3.444569 14 H 4.860215 4.653138 3.479677 2.124887 2.682633 15 H 4.025521 2.682699 2.124948 3.479868 4.653298 16 H 4.589840 3.444680 2.128745 2.754881 4.205472 6 7 8 9 10 6 C 0.000000 7 H 2.186945 0.000000 8 H 3.433401 2.469508 0.000000 9 C 4.218545 4.567844 2.652561 0.000000 10 C 3.675652 5.305933 4.669566 2.946835 0.000000 11 H 2.121536 4.300678 5.012057 4.669761 2.652552 12 H 1.089205 2.473561 4.300714 5.306106 4.567728 13 H 4.589693 5.986831 4.919867 2.685755 1.077677 14 H 4.025458 5.921022 5.611620 4.024365 1.077568 15 H 4.860350 4.737058 2.433154 1.077572 4.024368 16 H 4.904419 5.546539 3.729970 1.077695 2.685920 11 12 13 14 15 11 H 0.000000 12 H 2.469463 0.000000 13 H 3.729943 5.546387 0.000000 14 H 2.433170 4.736993 1.818097 0.000000 15 H 5.611774 5.921140 3.712612 5.101870 0.000000 16 H 4.920156 5.987064 2.053836 3.712726 1.818116 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 1.847086 -0.727214 -0.000082 2 6 0 0.689532 -1.416783 -0.000387 3 6 0 -0.623065 -0.744081 0.000064 4 6 0 -0.622707 0.744303 0.000102 5 6 0 0.689967 1.416636 0.000186 6 6 0 1.847324 0.726718 0.000139 7 1 0 2.809562 -1.237163 0.000098 8 1 0 0.691015 -2.506112 -0.000503 9 6 0 -1.752179 -1.473214 0.000358 10 6 0 -1.751642 1.473621 -0.000328 11 1 0 0.691786 2.505945 0.000344 12 1 0 2.809922 1.236398 0.000280 13 1 0 -2.732520 1.027228 -0.000464 14 1 0 -1.740964 2.551136 -0.000742 15 1 0 -1.741729 -2.550734 -0.000520 16 1 0 -2.732979 -1.026607 0.001204 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2142313 2.3584133 1.3603032 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 186.7075700072 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\kz1015\Desktop\computational ts\EX3\XYL PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000063 -0.000125 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.875655740706E-01 A.U. after 11 cycles NFock= 10 Conv=0.83D-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 0.001266678 -0.002365843 0.000001709 2 6 -0.000692678 0.001267111 -0.000026995 3 6 -0.001931764 -0.001194101 0.000009355 4 6 -0.001898445 -0.001136249 0.000009561 5 6 0.000715992 -0.001257452 -0.000009475 6 6 -0.001435224 0.002269269 -0.000002624 7 1 -0.000928968 0.000563840 0.000009286 8 1 0.001587841 0.000653309 0.000008621 9 6 -0.003871231 0.000177984 0.000021144 10 6 -0.001725650 -0.003384195 0.000007336 11 1 0.001342113 0.001075763 0.000000117 12 1 0.000028977 -0.001091280 0.000002077 13 1 0.000889974 0.002436136 -0.000001245 14 1 0.001558553 0.002050371 -0.000009545 15 1 0.002542732 0.000359797 -0.000023755 16 1 0.002551099 -0.000424461 0.000004433 ------------------------------------------------------------------- Cartesian Forces: Max 0.003871231 RMS 0.001392065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003205826 RMS 0.000964907 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.77D-03 DEPred=-1.51D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 8.4853D-01 3.6572D-01 Trust test= 1.17D+00 RLast= 1.22D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01797 0.01797 0.01797 0.01798 0.01809 Eigenvalues --- 0.01815 0.01823 0.02032 0.02033 0.02133 Eigenvalues --- 0.02165 0.02211 0.02299 0.10340 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16182 0.22000 0.22417 0.24449 0.25000 Eigenvalues --- 0.27076 0.33651 0.33666 0.33685 0.33731 Eigenvalues --- 0.36404 0.37230 0.37230 0.37253 0.39943 Eigenvalues --- 0.40476 0.42150 0.42293 0.44970 0.48541 Eigenvalues --- 0.48578 0.51291 RFO step: Lambda=-3.36619135D-04 EMin= 1.79662487D-02 Quartic linear search produced a step of 0.23839. Iteration 1 RMS(Cart)= 0.00844850 RMS(Int)= 0.00007167 Iteration 2 RMS(Cart)= 0.00007236 RMS(Int)= 0.00000517 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54618 0.00057 -0.00431 0.00328 -0.00103 2.54515 R2 2.74753 0.00181 0.00322 0.00509 0.00830 2.75583 R3 2.05833 0.00001 -0.00154 0.00057 -0.00097 2.05737 R4 2.78723 -0.00159 0.00714 -0.00711 0.00004 2.78726 R5 2.05853 0.00024 -0.00158 0.00141 -0.00017 2.05836 R6 2.81264 -0.00071 0.00152 -0.00003 0.00150 2.81414 R7 2.53993 0.00122 -0.00313 0.00183 -0.00129 2.53864 R8 2.78704 -0.00153 0.00719 -0.00695 0.00024 2.78728 R9 2.53984 0.00131 -0.00323 0.00217 -0.00106 2.53878 R10 2.54620 0.00057 -0.00432 0.00327 -0.00105 2.54515 R11 2.05850 0.00025 -0.00154 0.00142 -0.00011 2.05838 R12 2.05830 0.00002 -0.00152 0.00059 -0.00093 2.05737 R13 2.03632 0.00095 0.00295 0.00142 0.00437 2.04068 R14 2.03655 0.00112 0.00222 0.00249 0.00471 2.04126 R15 2.03651 0.00113 0.00221 0.00254 0.00475 2.04126 R16 2.03631 0.00096 0.00294 0.00145 0.00439 2.04070 A1 2.10822 -0.00061 -0.00064 -0.00157 -0.00222 2.10600 A2 2.11711 0.00142 0.00373 0.00727 0.01100 2.12811 A3 2.05786 -0.00081 -0.00309 -0.00570 -0.00878 2.04908 A4 2.13074 0.00023 0.00306 -0.00007 0.00299 2.13372 A5 2.10670 0.00164 0.00130 0.01159 0.01289 2.11959 A6 2.04575 -0.00187 -0.00436 -0.01152 -0.01588 2.02987 A7 2.04415 0.00040 -0.00238 0.00170 -0.00066 2.04349 A8 2.09461 0.00007 0.00474 -0.00328 0.00146 2.09607 A9 2.14442 -0.00047 -0.00236 0.00158 -0.00079 2.14363 A10 2.04439 0.00035 -0.00253 0.00154 -0.00097 2.04342 A11 2.14413 -0.00042 -0.00219 0.00172 -0.00047 2.14366 A12 2.09467 0.00007 0.00471 -0.00326 0.00144 2.09611 A13 2.13069 0.00023 0.00310 -0.00004 0.00306 2.13375 A14 2.04581 -0.00187 -0.00441 -0.01153 -0.01594 2.02987 A15 2.10668 0.00164 0.00131 0.01157 0.01288 2.11956 A16 2.10819 -0.00061 -0.00061 -0.00156 -0.00219 2.10600 A17 2.05792 -0.00082 -0.00315 -0.00572 -0.00885 2.04906 A18 2.11708 0.00143 0.00376 0.00728 0.01104 2.12812 A19 2.13448 0.00166 0.00764 0.00827 0.01591 2.15040 A20 2.14091 0.00154 0.00449 0.00980 0.01430 2.15521 A21 2.00779 -0.00320 -0.01214 -0.01807 -0.03021 1.97758 A22 2.14094 0.00154 0.00447 0.00982 0.01429 2.15523 A23 2.13446 0.00166 0.00764 0.00831 0.01595 2.15041 A24 2.00779 -0.00321 -0.01211 -0.01813 -0.03024 1.97755 D1 -0.00046 0.00001 -0.00004 0.00046 0.00042 -0.00004 D2 -3.14154 0.00000 -0.00001 -0.00016 -0.00018 3.14146 D3 3.14103 0.00001 -0.00006 0.00057 0.00052 3.14155 D4 -0.00004 0.00000 -0.00003 -0.00005 -0.00009 -0.00013 D5 0.00012 0.00000 0.00003 -0.00017 -0.00014 -0.00002 D6 -3.14149 0.00000 0.00000 -0.00010 -0.00009 -3.14158 D7 -3.14138 0.00000 0.00005 -0.00028 -0.00024 3.14157 D8 0.00020 0.00000 0.00002 -0.00021 -0.00018 0.00002 D9 0.00059 -0.00001 0.00004 -0.00036 -0.00032 0.00027 D10 -3.14106 0.00000 0.00003 -0.00013 -0.00010 -3.14116 D11 -3.14150 0.00000 0.00002 0.00025 0.00027 -3.14124 D12 0.00004 0.00001 0.00001 0.00048 0.00048 0.00052 D13 -0.00038 0.00000 -0.00004 -0.00001 -0.00004 -0.00042 D14 3.14087 0.00001 -0.00008 0.00039 0.00031 3.14117 D15 3.14126 0.00000 -0.00002 -0.00025 -0.00027 3.14100 D16 -0.00067 0.00000 -0.00007 0.00015 0.00008 -0.00059 D17 -0.00088 0.00002 0.00134 0.00046 0.00180 0.00093 D18 3.14103 0.00000 0.00148 -0.00067 0.00081 -3.14135 D19 3.14066 0.00002 0.00132 0.00071 0.00203 -3.14049 D20 -0.00062 0.00001 0.00146 -0.00042 0.00104 0.00042 D21 0.00008 0.00001 0.00003 0.00028 0.00031 0.00039 D22 -3.14146 0.00000 -0.00001 0.00010 0.00009 -3.14137 D23 -3.14118 0.00000 0.00008 -0.00010 -0.00003 -3.14121 D24 0.00047 0.00000 0.00004 -0.00029 -0.00025 0.00022 D25 0.00029 0.00000 0.00010 -0.00015 -0.00005 0.00024 D26 -3.14110 -0.00001 0.00012 -0.00083 -0.00071 3.14137 D27 3.14153 0.00000 0.00005 0.00026 0.00031 -3.14134 D28 0.00013 -0.00001 0.00007 -0.00042 -0.00035 -0.00022 D29 0.00007 0.00000 -0.00002 -0.00021 -0.00023 -0.00017 D30 -3.14151 -0.00001 0.00000 -0.00029 -0.00029 3.14139 D31 -3.14159 0.00000 0.00002 -0.00002 0.00000 -3.14158 D32 0.00002 0.00000 0.00004 -0.00009 -0.00006 -0.00003 Item Value Threshold Converged? Maximum Force 0.003206 0.000450 NO RMS Force 0.000965 0.000300 NO Maximum Displacement 0.023548 0.001800 NO RMS Displacement 0.008455 0.001200 NO Predicted change in Energy=-2.343571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.524031 -0.789299 0.000982 2 6 0 -3.177217 -0.796722 0.000996 3 6 0 -2.383224 0.446288 0.000513 4 6 0 -3.135629 1.731409 0.000354 5 6 0 -4.608194 1.647310 0.000136 6 6 0 -5.260870 0.469182 0.000526 7 1 0 -5.104944 -1.710077 0.001302 8 1 0 -2.614138 -1.729128 0.001456 9 6 0 -1.041087 0.388320 0.000045 10 6 0 -2.529271 2.930251 0.000396 11 1 0 -5.145754 2.594671 -0.000199 12 1 0 -6.348144 0.413223 0.000552 13 1 0 -1.456362 3.055453 0.000328 14 1 0 -3.068580 3.865832 0.000082 15 1 0 -0.489184 -0.539878 -0.000840 16 1 0 -0.406814 1.262681 -0.000105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346835 0.000000 3 C 2.471787 1.474956 0.000000 4 C 2.877782 2.528473 1.489177 0.000000 5 C 2.438062 2.832135 2.528428 1.474965 0.000000 6 C 1.458323 2.438058 2.877737 2.471815 1.346837 7 H 1.088711 2.133155 3.472415 3.965101 3.393937 8 H 2.128608 1.089238 2.187637 3.499610 3.921300 9 C 3.676641 2.442821 1.343389 2.488171 3.782765 10 C 4.220678 3.782878 2.488254 1.343463 2.442921 11 H 3.440610 3.921312 3.499589 2.187653 1.089250 12 H 2.184822 3.393928 3.965057 3.472444 2.133165 13 H 4.918609 4.219075 2.768902 2.138464 3.452088 14 H 4.877354 4.663819 3.487549 2.135476 2.700418 15 H 4.042549 2.700276 2.135395 3.487465 4.663693 16 H 4.600228 3.451995 2.138386 2.768779 4.218950 6 7 8 9 10 6 C 0.000000 7 H 2.184830 0.000000 8 H 3.440605 2.490879 0.000000 9 C 4.220558 4.573642 2.637817 0.000000 10 C 3.676751 5.307234 4.660152 2.945524 0.000000 11 H 2.128604 4.304942 5.010421 4.660073 2.637915 12 H 1.088713 2.460478 4.304935 5.307116 4.573753 13 H 4.600334 6.001868 4.922668 2.699269 1.080189 14 H 4.042693 5.936122 5.613385 4.025397 1.079891 15 H 4.877211 4.761786 2.435107 1.079883 4.025389 16 H 4.918486 5.559650 3.717956 1.080189 2.699188 11 12 13 14 15 11 H 0.000000 12 H 2.490875 0.000000 13 H 3.718055 5.559758 0.000000 14 H 2.435263 4.761938 1.804428 0.000000 15 H 5.613291 5.935976 3.723149 5.105248 0.000000 16 H 4.922576 6.001748 2.077398 3.723089 1.804440 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 1.849716 -0.729030 -0.000513 2 6 0 0.691268 -1.416026 -0.000527 3 6 0 -0.622021 -0.744633 -0.000044 4 6 0 -0.622167 0.744545 0.000115 5 6 0 0.691044 1.416109 0.000333 6 6 0 1.849601 0.729293 -0.000057 7 1 0 2.816299 -1.230038 -0.000833 8 1 0 0.676549 -2.505164 -0.000987 9 6 0 -1.750892 -1.472881 0.000424 10 6 0 -1.751222 1.472643 0.000073 11 1 0 0.676185 2.505257 0.000668 12 1 0 2.816114 1.230439 -0.000083 13 1 0 -2.740330 1.038506 0.000141 14 1 0 -1.758619 2.552509 0.000387 15 1 0 -1.758093 -2.552740 0.001309 16 1 0 -2.740064 -1.038892 0.000574 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2136896 2.3540152 1.3587420 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 186.6220539832 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\kz1015\Desktop\computational ts\EX3\XYL PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000081 -0.000112 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873045974504E-01 A.U. after 10 cycles NFock= 9 Conv=0.79D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226013 0.000264670 -0.000000184 2 6 0.000282401 0.001055869 -0.000000200 3 6 -0.001645653 0.000153339 -0.000002277 4 6 -0.000650196 -0.001435220 0.000016304 5 6 0.001064078 -0.000255922 0.000014703 6 6 0.000344367 0.000067558 -0.000002814 7 1 -0.000112118 0.000104826 0.000001930 8 1 0.000267458 -0.000291136 -0.000003978 9 6 -0.000359858 0.000115660 -0.000044181 10 6 -0.000121458 -0.000450848 -0.000033381 11 1 -0.000118702 0.000371778 -0.000001892 12 1 0.000037612 -0.000147203 -0.000003848 13 1 -0.000184548 0.000397531 0.000014208 14 1 0.000467161 0.000001401 0.000009874 15 1 0.000239488 0.000402604 0.000032806 16 1 0.000263955 -0.000354908 0.000002930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645653 RMS 0.000442471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001369183 RMS 0.000315649 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.61D-04 DEPred=-2.34D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 8.4853D-01 1.9413D-01 Trust test= 1.11D+00 RLast= 6.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01797 0.01797 0.01797 0.01798 0.01809 Eigenvalues --- 0.01815 0.01823 0.02032 0.02035 0.02138 Eigenvalues --- 0.02168 0.02213 0.02301 0.09092 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16067 Eigenvalues --- 0.16287 0.22000 0.22617 0.24449 0.25000 Eigenvalues --- 0.27455 0.33650 0.33653 0.33685 0.33761 Eigenvalues --- 0.36901 0.37230 0.37230 0.37263 0.39942 Eigenvalues --- 0.40266 0.42153 0.43008 0.43503 0.47073 Eigenvalues --- 0.48573 0.52349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.27686218D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12321 -0.12321 Iteration 1 RMS(Cart)= 0.00190383 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54515 -0.00027 -0.00013 -0.00072 -0.00084 2.54431 R2 2.75583 -0.00031 0.00102 -0.00109 -0.00007 2.75576 R3 2.05737 -0.00003 -0.00012 -0.00012 -0.00024 2.05713 R4 2.78726 -0.00117 0.00000 -0.00258 -0.00257 2.78469 R5 2.05836 0.00039 -0.00002 0.00116 0.00114 2.05950 R6 2.81414 -0.00137 0.00018 -0.00329 -0.00311 2.81103 R7 2.53864 0.00014 -0.00016 -0.00011 -0.00027 2.53837 R8 2.78728 -0.00119 0.00003 -0.00263 -0.00260 2.78468 R9 2.53878 0.00003 -0.00013 -0.00042 -0.00055 2.53823 R10 2.54515 -0.00027 -0.00013 -0.00073 -0.00086 2.54429 R11 2.05838 0.00038 -0.00001 0.00114 0.00113 2.05951 R12 2.05737 -0.00003 -0.00011 -0.00013 -0.00024 2.05713 R13 2.04068 -0.00022 0.00054 -0.00092 -0.00039 2.04030 R14 2.04126 -0.00013 0.00058 -0.00070 -0.00012 2.04114 R15 2.04126 -0.00014 0.00058 -0.00072 -0.00014 2.04113 R16 2.04070 -0.00023 0.00054 -0.00095 -0.00041 2.04029 A1 2.10600 -0.00005 -0.00027 0.00035 0.00007 2.10607 A2 2.12811 0.00018 0.00136 0.00014 0.00150 2.12961 A3 2.04908 -0.00013 -0.00108 -0.00049 -0.00157 2.04751 A4 2.13372 -0.00028 0.00037 -0.00141 -0.00104 2.13268 A5 2.11959 0.00022 0.00159 0.00007 0.00166 2.12125 A6 2.02987 0.00006 -0.00196 0.00134 -0.00062 2.02925 A7 2.04349 0.00032 -0.00008 0.00103 0.00095 2.04443 A8 2.09607 0.00004 0.00018 0.00018 0.00036 2.09643 A9 2.14363 -0.00037 -0.00010 -0.00121 -0.00130 2.14233 A10 2.04342 0.00034 -0.00012 0.00112 0.00101 2.04442 A11 2.14366 -0.00037 -0.00006 -0.00125 -0.00131 2.14235 A12 2.09611 0.00003 0.00018 0.00012 0.00030 2.09641 A13 2.13375 -0.00028 0.00038 -0.00143 -0.00106 2.13269 A14 2.02987 0.00006 -0.00196 0.00134 -0.00063 2.02925 A15 2.11956 0.00022 0.00159 0.00010 0.00168 2.12125 A16 2.10600 -0.00005 -0.00027 0.00034 0.00007 2.10607 A17 2.04906 -0.00013 -0.00109 -0.00047 -0.00156 2.04750 A18 2.12812 0.00018 0.00136 0.00013 0.00149 2.12961 A19 2.15040 0.00027 0.00196 0.00080 0.00276 2.15315 A20 2.15521 0.00029 0.00176 0.00106 0.00282 2.15803 A21 1.97758 -0.00057 -0.00372 -0.00185 -0.00557 1.97200 A22 2.15523 0.00029 0.00176 0.00103 0.00279 2.15802 A23 2.15041 0.00027 0.00196 0.00076 0.00273 2.15314 A24 1.97755 -0.00056 -0.00373 -0.00179 -0.00552 1.97203 D1 -0.00004 0.00000 0.00005 -0.00010 -0.00005 -0.00009 D2 3.14146 0.00000 -0.00002 0.00010 0.00007 3.14153 D3 3.14155 0.00000 0.00006 -0.00012 -0.00005 3.14150 D4 -0.00013 0.00000 -0.00001 0.00008 0.00007 -0.00006 D5 -0.00002 0.00000 -0.00002 -0.00008 -0.00010 -0.00012 D6 -3.14158 0.00000 -0.00001 -0.00008 -0.00009 3.14151 D7 3.14157 0.00000 -0.00003 -0.00007 -0.00010 3.14147 D8 0.00002 0.00000 -0.00002 -0.00007 -0.00009 -0.00008 D9 0.00027 0.00000 -0.00004 0.00016 0.00012 0.00039 D10 -3.14116 0.00000 -0.00001 -0.00009 -0.00010 -3.14126 D11 -3.14124 0.00000 0.00003 -0.00003 0.00000 -3.14123 D12 0.00052 0.00000 0.00006 -0.00028 -0.00022 0.00030 D13 -0.00042 0.00000 -0.00001 -0.00005 -0.00005 -0.00048 D14 3.14117 0.00000 0.00004 -0.00016 -0.00013 3.14105 D15 3.14100 0.00000 -0.00003 0.00021 0.00018 3.14118 D16 -0.00059 0.00000 0.00001 0.00010 0.00011 -0.00048 D17 0.00093 -0.00003 0.00022 -0.00162 -0.00140 -0.00047 D18 -3.14135 0.00000 0.00010 0.00034 0.00044 -3.14091 D19 -3.14049 -0.00003 0.00025 -0.00189 -0.00164 3.14106 D20 0.00042 0.00000 0.00013 0.00007 0.00020 0.00062 D21 0.00039 0.00000 0.00004 -0.00013 -0.00010 0.00030 D22 -3.14137 0.00000 0.00001 0.00005 0.00006 -3.14130 D23 -3.14121 0.00000 0.00000 -0.00002 -0.00002 -3.14123 D24 0.00022 0.00000 -0.00003 0.00017 0.00014 0.00036 D25 0.00024 -0.00001 -0.00001 -0.00069 -0.00070 -0.00045 D26 3.14137 0.00001 -0.00009 0.00063 0.00054 -3.14127 D27 -3.14134 -0.00001 0.00004 -0.00081 -0.00077 3.14107 D28 -0.00022 0.00001 -0.00004 0.00051 0.00046 0.00025 D29 -0.00017 0.00000 -0.00003 0.00020 0.00017 0.00001 D30 3.14139 0.00000 -0.00004 0.00020 0.00017 3.14156 D31 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D32 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.001369 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.007368 0.001800 NO RMS Displacement 0.001905 0.001200 NO Predicted change in Energy=-1.260636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.523869 -0.789149 0.001007 2 6 0 -3.177501 -0.796678 0.000850 3 6 0 -2.385433 0.445944 0.000140 4 6 0 -3.137023 1.729638 0.000110 5 6 0 -4.608297 1.647077 0.000169 6 6 0 -5.260678 0.469306 0.000584 7 1 0 -5.106168 -1.708900 0.001446 8 1 0 -2.612637 -1.728710 0.001216 9 6 0 -1.043361 0.389751 -0.000376 10 6 0 -2.529246 2.927435 0.000111 11 1 0 -5.144615 2.595827 -0.000137 12 1 0 -6.347736 0.411664 0.000660 13 1 0 -1.456598 3.054236 0.000542 14 1 0 -3.064681 3.864989 0.000377 15 1 0 -0.487786 -0.536016 0.000124 16 1 0 -0.407815 1.263106 -0.000295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346389 0.000000 3 C 2.469487 1.473595 0.000000 4 C 2.875348 2.526640 1.487534 0.000000 5 C 2.437689 2.831805 2.526627 1.473588 0.000000 6 C 1.458286 2.437693 2.875340 2.469483 1.346382 7 H 1.088584 2.133520 3.470700 3.962458 3.392707 8 H 2.129691 1.089842 2.186491 3.497878 3.921556 9 C 3.674744 2.441755 1.343248 2.485703 3.780164 10 C 4.218000 3.780113 2.485655 1.343172 2.441674 11 H 3.441423 3.921560 3.497868 2.186483 1.089846 12 H 2.183676 3.392710 3.962451 3.470696 2.133516 13 H 4.917292 4.217943 2.768740 2.139717 3.451565 14 H 4.877523 4.663032 3.485863 2.136576 2.702200 15 H 4.044013 2.702315 2.136658 3.485921 4.663100 16 H 4.599310 3.451648 2.139796 2.768796 4.217995 6 7 8 9 10 6 C 0.000000 7 H 2.183680 0.000000 8 H 3.441424 2.493610 0.000000 9 C 4.218068 4.572826 2.636381 0.000000 10 C 3.674659 5.304351 4.656892 2.940697 0.000000 11 H 2.129686 4.304899 5.011241 4.656936 2.636308 12 H 1.088585 2.457292 4.304900 5.304420 4.572742 13 H 4.599227 6.000569 4.920670 2.696339 1.080117 14 H 4.043892 5.935984 5.611935 4.020325 1.079674 15 H 4.877619 4.764988 2.436700 1.079680 4.020330 16 H 4.917357 5.559437 3.716477 1.080124 2.696379 11 12 13 14 15 11 H 0.000000 12 H 2.493606 0.000000 13 H 3.716397 5.559354 0.000000 14 H 2.436575 4.764861 1.800903 0.000000 15 H 5.611995 5.936085 3.718670 5.099924 0.000000 16 H 4.920713 6.000634 2.075594 3.718700 1.800899 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 1.848807 -0.729203 -0.000187 2 6 0 0.690717 -1.415928 -0.000249 3 6 0 -0.620637 -0.743742 0.000116 4 6 0 -0.620589 0.743791 0.000046 5 6 0 0.690809 1.415877 0.000242 6 6 0 1.848850 0.729083 0.000138 7 1 0 2.816009 -1.228737 -0.000371 8 1 0 0.674140 -2.505644 -0.000545 9 6 0 -1.750432 -1.470293 0.000424 10 6 0 -1.750256 1.470403 -0.000262 11 1 0 0.674304 2.505597 0.000471 12 1 0 2.816086 1.228554 0.000249 13 1 0 -2.739997 1.037894 -0.000890 14 1 0 -1.761865 2.550015 -0.000604 15 1 0 -1.762158 -2.549909 -0.000006 16 1 0 -2.740145 -1.037700 0.000087 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2187370 2.3559278 1.3602813 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 186.6769288118 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\kz1015\Desktop\computational ts\EX3\XYL PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 0.000081 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872916935814E-01 A.U. after 9 cycles NFock= 8 Conv=0.83D-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 -0.000340282 0.000048366 -0.000000412 2 6 0.000507299 0.000090960 -0.000010322 3 6 -0.000517933 0.000021442 -0.000005690 4 6 -0.000269242 -0.000549672 -0.000011395 5 6 0.000317155 0.000401811 -0.000007718 6 6 -0.000128856 -0.000328271 0.000001930 7 1 -0.000036604 -0.000051623 0.000002138 8 1 -0.000013195 -0.000156502 -0.000001593 9 6 0.000402762 -0.000036620 0.000080605 10 6 0.000207664 0.000447487 0.000053359 11 1 -0.000143263 0.000064029 0.000000275 12 1 -0.000062923 -0.000006485 -0.000000685 13 1 -0.000066483 0.000081388 -0.000021847 14 1 0.000101572 -0.000033125 -0.000017727 15 1 0.000012386 0.000108178 -0.000027979 16 1 0.000029943 -0.000101364 -0.000032939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549672 RMS 0.000200809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551938 RMS 0.000116757 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.29D-05 DEPred=-1.26D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-02 DXNew= 8.4853D-01 3.6801D-02 Trust test= 1.02D+00 RLast= 1.23D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01797 0.01797 0.01797 0.01808 0.01814 Eigenvalues --- 0.01817 0.01823 0.02033 0.02035 0.02139 Eigenvalues --- 0.02169 0.02213 0.02301 0.08490 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16040 Eigenvalues --- 0.16368 0.21833 0.22000 0.24450 0.25000 Eigenvalues --- 0.27754 0.32537 0.33652 0.33684 0.33700 Eigenvalues --- 0.35561 0.37230 0.37230 0.37242 0.39890 Eigenvalues --- 0.39961 0.41143 0.42176 0.44533 0.48573 Eigenvalues --- 0.51080 0.58007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.58495069D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98738 0.02982 -0.01720 Iteration 1 RMS(Cart)= 0.00056612 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54431 0.00038 -0.00001 0.00068 0.00067 2.54498 R2 2.75576 0.00001 0.00014 -0.00015 0.00000 2.75576 R3 2.05713 0.00006 -0.00001 0.00018 0.00016 2.05729 R4 2.78469 -0.00001 0.00003 -0.00033 -0.00030 2.78439 R5 2.05950 0.00013 -0.00002 0.00050 0.00048 2.05998 R6 2.81103 0.00008 0.00006 -0.00022 -0.00015 2.81088 R7 2.53837 0.00045 -0.00002 0.00100 0.00098 2.53935 R8 2.78468 0.00000 0.00004 -0.00030 -0.00027 2.78441 R9 2.53823 0.00055 -0.00001 0.00121 0.00120 2.53943 R10 2.54429 0.00039 -0.00001 0.00069 0.00069 2.54498 R11 2.05951 0.00013 -0.00002 0.00049 0.00048 2.05999 R12 2.05713 0.00006 -0.00001 0.00017 0.00016 2.05729 R13 2.04030 -0.00009 0.00008 -0.00038 -0.00030 2.04000 R14 2.04114 -0.00006 0.00008 -0.00029 -0.00021 2.04093 R15 2.04113 -0.00006 0.00008 -0.00028 -0.00019 2.04093 R16 2.04029 -0.00008 0.00008 -0.00036 -0.00028 2.04001 A1 2.10607 0.00000 -0.00004 0.00015 0.00011 2.10618 A2 2.12961 0.00000 0.00017 -0.00012 0.00005 2.12966 A3 2.04751 -0.00001 -0.00013 -0.00003 -0.00016 2.04734 A4 2.13268 -0.00007 0.00006 -0.00049 -0.00043 2.13225 A5 2.12125 -0.00006 0.00020 -0.00054 -0.00034 2.12091 A6 2.02925 0.00013 -0.00027 0.00103 0.00077 2.03002 A7 2.04443 0.00007 -0.00002 0.00035 0.00033 2.04476 A8 2.09643 -0.00007 0.00002 -0.00026 -0.00024 2.09618 A9 2.14233 0.00000 0.00000 -0.00009 -0.00008 2.14224 A10 2.04442 0.00007 -0.00003 0.00034 0.00031 2.04474 A11 2.14235 -0.00001 0.00001 -0.00010 -0.00009 2.14226 A12 2.09641 -0.00006 0.00002 -0.00024 -0.00022 2.09619 A13 2.13269 -0.00007 0.00007 -0.00050 -0.00044 2.13226 A14 2.02925 0.00013 -0.00027 0.00104 0.00078 2.03002 A15 2.12125 -0.00006 0.00020 -0.00054 -0.00034 2.12091 A16 2.10607 0.00000 -0.00004 0.00015 0.00011 2.10618 A17 2.04750 0.00000 -0.00013 -0.00003 -0.00016 2.04734 A18 2.12961 0.00000 0.00017 -0.00012 0.00005 2.12966 A19 2.15315 0.00003 0.00024 0.00013 0.00037 2.15352 A20 2.15803 0.00007 0.00021 0.00041 0.00062 2.15865 A21 1.97200 -0.00010 -0.00045 -0.00054 -0.00099 1.97101 A22 2.15802 0.00007 0.00021 0.00043 0.00064 2.15866 A23 2.15314 0.00004 0.00024 0.00015 0.00039 2.15353 A24 1.97203 -0.00011 -0.00045 -0.00058 -0.00103 1.97100 D1 -0.00009 0.00000 0.00001 0.00010 0.00011 0.00002 D2 3.14153 0.00000 0.00000 0.00009 0.00009 -3.14156 D3 3.14150 0.00000 0.00001 0.00007 0.00008 3.14158 D4 -0.00006 0.00000 0.00000 0.00007 0.00006 0.00000 D5 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D6 3.14151 0.00000 0.00000 -0.00006 -0.00006 3.14145 D7 3.14147 0.00000 0.00000 0.00003 0.00003 3.14150 D8 -0.00008 0.00000 0.00000 -0.00004 -0.00004 -0.00011 D9 0.00039 0.00000 -0.00001 -0.00013 -0.00014 0.00025 D10 -3.14126 0.00000 0.00000 0.00011 0.00011 -3.14115 D11 -3.14123 0.00000 0.00000 -0.00012 -0.00012 -3.14135 D12 0.00030 0.00000 0.00001 0.00011 0.00012 0.00042 D13 -0.00048 0.00000 0.00000 0.00006 0.00006 -0.00041 D14 3.14105 0.00000 0.00001 0.00017 0.00018 3.14123 D15 3.14118 0.00000 -0.00001 -0.00018 -0.00019 3.14099 D16 -0.00048 0.00000 0.00000 -0.00007 -0.00007 -0.00055 D17 -0.00047 0.00002 0.00005 0.00096 0.00101 0.00053 D18 -3.14091 -0.00003 0.00001 -0.00159 -0.00159 3.14069 D19 3.14106 0.00003 0.00006 0.00121 0.00126 -3.14087 D20 0.00062 -0.00003 0.00002 -0.00134 -0.00133 -0.00071 D21 0.00030 0.00000 0.00001 0.00003 0.00004 0.00033 D22 -3.14130 0.00000 0.00000 0.00002 0.00002 -3.14128 D23 -3.14123 0.00000 0.00000 -0.00008 -0.00008 -3.14131 D24 0.00036 0.00000 -0.00001 -0.00009 -0.00009 0.00026 D25 -0.00045 0.00002 0.00001 0.00085 0.00086 0.00041 D26 -3.14127 -0.00002 -0.00002 -0.00080 -0.00082 3.14109 D27 3.14107 0.00002 0.00002 0.00097 0.00098 -3.14114 D28 0.00025 -0.00001 -0.00001 -0.00068 -0.00070 -0.00045 D29 0.00001 0.00000 -0.00001 -0.00007 -0.00007 -0.00007 D30 3.14156 0.00000 -0.00001 0.00000 -0.00001 3.14155 D31 -3.14158 0.00000 0.00000 -0.00006 -0.00006 3.14155 D32 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.001655 0.001800 YES RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-1.429697D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.524031 -0.789264 0.000973 2 6 0 -3.177309 -0.796935 0.001023 3 6 0 -2.385730 0.445813 0.000633 4 6 0 -3.137278 1.729437 0.000509 5 6 0 -4.608437 1.647349 0.000247 6 6 0 -5.260851 0.469182 0.000502 7 1 0 -5.106519 -1.708998 0.001250 8 1 0 -2.612726 -1.729434 0.001343 9 6 0 -1.043134 0.389709 0.000190 10 6 0 -2.529100 2.927742 0.000572 11 1 0 -5.145316 2.596071 -0.000144 12 1 0 -6.347985 0.411349 0.000347 13 1 0 -1.456622 3.055111 0.000350 14 1 0 -3.064003 3.865428 0.000035 15 1 0 -0.487221 -0.535672 -0.000382 16 1 0 -0.407182 1.262629 -0.000924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346744 0.000000 3 C 2.469361 1.473438 0.000000 4 C 2.875229 2.526689 1.487453 0.000000 5 C 2.438075 2.832429 2.526680 1.473447 0.000000 6 C 1.458284 2.438074 2.875216 2.469374 1.346745 7 H 1.088670 2.133943 3.470720 3.962416 3.393103 8 H 2.130025 1.090096 2.187059 3.498421 3.922439 9 C 3.675136 2.441890 1.343768 2.486024 3.780614 10 C 4.218517 3.780660 2.486066 1.343806 2.441935 11 H 3.441874 3.922441 3.498417 2.187068 1.090098 12 H 2.183639 3.393101 3.962404 3.470733 2.133946 13 H 4.918152 4.218889 2.769780 2.140565 3.451917 14 H 4.878303 4.663739 3.486233 2.137247 2.702804 15 H 4.044768 2.702745 2.137207 3.486191 4.663690 16 H 4.599860 3.451870 2.140524 2.769718 4.218833 6 7 8 9 10 6 C 0.000000 7 H 2.183640 0.000000 8 H 3.441872 2.493877 0.000000 9 C 4.218466 4.573365 2.637118 0.000000 10 C 3.675185 5.304945 4.657927 2.941038 0.000000 11 H 2.130025 4.305244 5.012386 4.657889 2.637156 12 H 1.088670 2.457052 4.305242 5.304895 4.573414 13 H 4.599912 6.001540 4.922241 2.697284 1.080015 14 H 4.044828 5.936842 5.613033 4.020514 1.079526 15 H 4.878246 4.765984 2.437795 1.079523 4.020511 16 H 4.918096 5.560066 3.717105 1.080012 2.697246 11 12 13 14 15 11 H 0.000000 12 H 2.493878 0.000000 13 H 3.717146 5.560118 0.000000 14 H 2.437853 4.766046 1.800080 0.000000 15 H 5.612990 5.936784 3.719337 5.099950 0.000000 16 H 4.922192 6.001484 2.077094 3.719309 1.800081 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 1.849008 -0.729088 -0.000441 2 6 0 0.690732 -1.416196 -0.000491 3 6 0 -0.620310 -0.743747 -0.000101 4 6 0 -0.620368 0.743705 0.000022 5 6 0 0.690643 1.416233 0.000284 6 6 0 1.848963 0.729195 0.000030 7 1 0 2.816399 -1.228444 -0.000719 8 1 0 0.674712 -2.506174 -0.000812 9 6 0 -1.750552 -1.470566 0.000342 10 6 0 -1.750689 1.470472 -0.000040 11 1 0 0.674560 2.506211 0.000675 12 1 0 2.816325 1.228609 0.000185 13 1 0 -2.740541 1.038470 0.000182 14 1 0 -1.762901 2.549929 0.000496 15 1 0 -1.762688 -2.550021 0.000914 16 1 0 -2.740425 -1.038623 0.001455 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179127 2.3554749 1.3599831 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 186.6619381265 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\kz1015\Desktop\computational ts\EX3\XYL PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 -0.000067 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872907263626E-01 A.U. after 8 cycles NFock= 7 Conv=0.82D-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 -0.000005931 0.000057721 -0.000001005 2 6 0.000062988 0.000000640 0.000012899 3 6 0.000196847 0.000022231 0.000008464 4 6 0.000124741 0.000201337 0.000011702 5 6 0.000038335 0.000058261 0.000006202 6 6 0.000048915 -0.000032001 -0.000000873 7 1 0.000016613 -0.000013375 -0.000000546 8 1 -0.000059048 0.000002227 0.000000628 9 6 -0.000192418 0.000014120 -0.000097636 10 6 -0.000103254 -0.000215608 -0.000063225 11 1 -0.000025868 -0.000053349 0.000001406 12 1 -0.000003091 0.000021470 -0.000000314 13 1 -0.000038710 -0.000019158 0.000024821 14 1 -0.000001861 -0.000035208 0.000023155 15 1 -0.000027073 0.000013486 0.000035409 16 1 -0.000031184 -0.000022793 0.000038913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215608 RMS 0.000070215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305836 RMS 0.000051683 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= -9.67D-07 DEPred=-1.43D-06 R= 6.77D-01 TightC=F SS= 1.41D+00 RLast= 4.42D-03 DXNew= 8.4853D-01 1.3266D-02 Trust test= 6.77D-01 RLast= 4.42D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01796 0.01797 0.01798 0.01808 0.01815 Eigenvalues --- 0.01823 0.02004 0.02035 0.02049 0.02139 Eigenvalues --- 0.02169 0.02213 0.02302 0.08580 0.14237 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16117 0.21680 0.22000 0.24450 0.25000 Eigenvalues --- 0.27597 0.32976 0.33652 0.33685 0.33730 Eigenvalues --- 0.35471 0.37230 0.37230 0.37265 0.39944 Eigenvalues --- 0.40207 0.42149 0.42469 0.45347 0.48573 Eigenvalues --- 0.53267 0.70472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.69416136D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79301 0.25555 -0.06400 0.01544 Iteration 1 RMS(Cart)= 0.00032578 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54498 -0.00004 -0.00016 0.00023 0.00006 2.54504 R2 2.75576 -0.00005 -0.00013 0.00002 -0.00011 2.75565 R3 2.05729 0.00000 -0.00003 0.00007 0.00004 2.05733 R4 2.78439 -0.00003 -0.00006 0.00002 -0.00004 2.78435 R5 2.05998 -0.00003 -0.00004 0.00000 -0.00004 2.05994 R6 2.81088 -0.00004 -0.00014 0.00009 -0.00005 2.81082 R7 2.53935 -0.00025 -0.00020 -0.00008 -0.00027 2.53908 R8 2.78441 -0.00004 -0.00007 0.00002 -0.00006 2.78435 R9 2.53943 -0.00031 -0.00026 -0.00008 -0.00034 2.53909 R10 2.54498 -0.00004 -0.00017 0.00023 0.00006 2.54504 R11 2.05999 -0.00003 -0.00004 0.00000 -0.00004 2.05994 R12 2.05729 0.00000 -0.00003 0.00007 0.00004 2.05733 R13 2.04000 -0.00003 -0.00002 -0.00005 -0.00008 2.03992 R14 2.04093 -0.00004 -0.00003 -0.00007 -0.00010 2.04083 R15 2.04093 -0.00004 -0.00004 -0.00007 -0.00011 2.04083 R16 2.04001 -0.00003 -0.00003 -0.00005 -0.00008 2.03993 A1 2.10618 0.00001 0.00001 0.00002 0.00004 2.10622 A2 2.12966 -0.00003 -0.00011 -0.00004 -0.00014 2.12952 A3 2.04734 0.00002 0.00009 0.00001 0.00011 2.04745 A4 2.13225 -0.00001 -0.00001 -0.00007 -0.00008 2.13217 A5 2.12091 -0.00004 -0.00005 -0.00025 -0.00030 2.12061 A6 2.03002 0.00006 0.00006 0.00032 0.00038 2.03040 A7 2.04476 0.00000 -0.00001 0.00005 0.00003 2.04479 A8 2.09618 -0.00001 0.00005 -0.00010 -0.00005 2.09613 A9 2.14224 0.00001 -0.00003 0.00005 0.00002 2.14226 A10 2.04474 0.00001 0.00000 0.00006 0.00005 2.04479 A11 2.14226 0.00001 -0.00004 0.00004 0.00001 2.14226 A12 2.09619 -0.00002 0.00004 -0.00010 -0.00006 2.09613 A13 2.13226 -0.00001 -0.00001 -0.00008 -0.00008 2.13217 A14 2.03002 0.00006 0.00005 0.00032 0.00038 2.03040 A15 2.12091 -0.00004 -0.00005 -0.00025 -0.00030 2.12061 A16 2.10618 0.00001 0.00001 0.00002 0.00004 2.10622 A17 2.04734 0.00002 0.00009 0.00002 0.00011 2.04745 A18 2.12966 -0.00003 -0.00011 -0.00004 -0.00015 2.12952 A19 2.15352 -0.00001 -0.00019 0.00010 -0.00009 2.15344 A20 2.15865 0.00000 -0.00021 0.00019 -0.00003 2.15863 A21 1.97101 0.00002 0.00040 -0.00029 0.00011 1.97112 A22 2.15866 -0.00001 -0.00022 0.00019 -0.00003 2.15863 A23 2.15353 -0.00002 -0.00020 0.00010 -0.00009 2.15344 A24 1.97100 0.00002 0.00041 -0.00029 0.00012 1.97112 D1 0.00002 0.00000 -0.00003 -0.00006 -0.00009 -0.00007 D2 -3.14156 0.00000 -0.00001 -0.00005 -0.00006 3.14157 D3 3.14158 0.00000 -0.00003 -0.00002 -0.00004 3.14154 D4 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D5 -0.00012 0.00000 0.00000 -0.00001 -0.00001 -0.00013 D6 3.14145 0.00000 0.00001 0.00003 0.00004 3.14149 D7 3.14150 0.00000 -0.00001 -0.00005 -0.00005 3.14145 D8 -0.00011 0.00000 0.00001 -0.00001 0.00000 -0.00012 D9 0.00025 0.00000 0.00004 0.00008 0.00012 0.00037 D10 -3.14115 0.00000 -0.00003 -0.00010 -0.00012 -3.14128 D11 -3.14135 0.00000 0.00002 0.00007 0.00009 -3.14126 D12 0.00042 0.00000 -0.00004 -0.00011 -0.00015 0.00027 D13 -0.00041 0.00000 -0.00001 -0.00004 -0.00005 -0.00047 D14 3.14123 -0.00001 -0.00005 -0.00015 -0.00020 3.14103 D15 3.14099 0.00001 0.00005 0.00014 0.00020 3.14119 D16 -0.00055 0.00000 0.00002 0.00003 0.00005 -0.00051 D17 0.00053 -0.00003 -0.00030 -0.00070 -0.00100 -0.00047 D18 3.14069 0.00004 0.00034 0.00103 0.00136 -3.14113 D19 -3.14087 -0.00003 -0.00037 -0.00088 -0.00126 3.14106 D20 -0.00071 0.00003 0.00027 0.00084 0.00111 0.00040 D21 0.00033 0.00000 -0.00002 -0.00002 -0.00004 0.00029 D22 -3.14128 0.00000 0.00000 -0.00005 -0.00005 -3.14133 D23 -3.14131 0.00000 0.00002 0.00009 0.00010 -3.14120 D24 0.00026 0.00000 0.00003 0.00006 0.00009 0.00036 D25 0.00041 -0.00002 -0.00021 -0.00049 -0.00070 -0.00030 D26 3.14109 0.00002 0.00021 0.00062 0.00082 -3.14127 D27 -3.14114 -0.00002 -0.00025 -0.00061 -0.00085 3.14120 D28 -0.00045 0.00002 0.00017 0.00050 0.00067 0.00022 D29 -0.00007 0.00000 0.00003 0.00005 0.00007 0.00001 D30 3.14155 0.00000 0.00001 0.00001 0.00002 3.14157 D31 3.14155 0.00000 0.00001 0.00007 0.00008 -3.14155 D32 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001062 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-2.509221D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4583 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0901 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,9) 1.3438 -DE/DX = -0.0003 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,10) 1.3438 -DE/DX = -0.0003 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0887 -DE/DX = 0.0 ! ! R13 R(9,15) 1.0795 -DE/DX = 0.0 ! ! R14 R(9,16) 1.08 -DE/DX = 0.0 ! ! R15 R(10,13) 1.08 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6753 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0207 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.304 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1691 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.5192 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.3117 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 117.1561 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.1026 -DE/DX = 0.0 ! ! A9 A(4,3,9) 122.7414 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1548 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.7422 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.103 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1694 -DE/DX = 0.0 ! ! A14 A(4,5,11) 116.3117 -DE/DX = 0.0001 ! ! A15 A(6,5,11) 121.5189 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6754 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.3038 -DE/DX = 0.0 ! ! A18 A(5,6,12) 122.0208 -DE/DX = 0.0 ! ! A19 A(3,9,15) 123.3878 -DE/DX = 0.0 ! ! A20 A(3,9,16) 123.6817 -DE/DX = 0.0 ! ! A21 A(15,9,16) 112.9304 -DE/DX = 0.0 ! ! A22 A(4,10,13) 123.6821 -DE/DX = 0.0 ! ! A23 A(4,10,14) 123.3881 -DE/DX = 0.0 ! ! A24 A(13,10,14) 112.9297 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0018 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9993 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0069 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9919 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9947 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0065 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0145 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.9749 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9863 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0243 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0236 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 179.9792 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 179.9655 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0317 -DE/DX = 0.0 ! ! D17 D(2,3,9,15) 0.0305 -DE/DX = 0.0 ! ! D18 D(2,3,9,16) -180.0518 -DE/DX = 0.0 ! ! D19 D(4,3,9,15) 180.0417 -DE/DX = 0.0 ! ! D20 D(4,3,9,16) -0.0406 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0191 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) -179.9822 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) -179.9836 -DE/DX = 0.0 ! ! D24 D(10,4,5,11) 0.0151 -DE/DX = 0.0 ! ! D25 D(3,4,10,13) 0.0233 -DE/DX = 0.0 ! ! D26 D(3,4,10,14) -180.0285 -DE/DX = 0.0 ! ! D27 D(5,4,10,13) 180.0262 -DE/DX = 0.0 ! ! D28 D(5,4,10,14) -0.0256 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0038 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) 179.9975 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -180.0024 -DE/DX = 0.0 ! ! D32 D(11,5,6,12) -0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.524031 -0.789264 0.000973 2 6 0 -3.177309 -0.796935 0.001023 3 6 0 -2.385730 0.445813 0.000633 4 6 0 -3.137278 1.729437 0.000509 5 6 0 -4.608437 1.647349 0.000247 6 6 0 -5.260851 0.469182 0.000502 7 1 0 -5.106519 -1.708998 0.001250 8 1 0 -2.612726 -1.729434 0.001343 9 6 0 -1.043134 0.389709 0.000190 10 6 0 -2.529100 2.927742 0.000572 11 1 0 -5.145316 2.596071 -0.000144 12 1 0 -6.347985 0.411349 0.000347 13 1 0 -1.456622 3.055111 0.000350 14 1 0 -3.064003 3.865428 0.000035 15 1 0 -0.487221 -0.535672 -0.000382 16 1 0 -0.407182 1.262629 -0.000924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346744 0.000000 3 C 2.469361 1.473438 0.000000 4 C 2.875229 2.526689 1.487453 0.000000 5 C 2.438075 2.832429 2.526680 1.473447 0.000000 6 C 1.458284 2.438074 2.875216 2.469374 1.346745 7 H 1.088670 2.133943 3.470720 3.962416 3.393103 8 H 2.130025 1.090096 2.187059 3.498421 3.922439 9 C 3.675136 2.441890 1.343768 2.486024 3.780614 10 C 4.218517 3.780660 2.486066 1.343806 2.441935 11 H 3.441874 3.922441 3.498417 2.187068 1.090098 12 H 2.183639 3.393101 3.962404 3.470733 2.133946 13 H 4.918152 4.218889 2.769780 2.140565 3.451917 14 H 4.878303 4.663739 3.486233 2.137247 2.702804 15 H 4.044768 2.702745 2.137207 3.486191 4.663690 16 H 4.599860 3.451870 2.140524 2.769718 4.218833 6 7 8 9 10 6 C 0.000000 7 H 2.183640 0.000000 8 H 3.441872 2.493877 0.000000 9 C 4.218466 4.573365 2.637118 0.000000 10 C 3.675185 5.304945 4.657927 2.941038 0.000000 11 H 2.130025 4.305244 5.012386 4.657889 2.637156 12 H 1.088670 2.457052 4.305242 5.304895 4.573414 13 H 4.599912 6.001540 4.922241 2.697284 1.080015 14 H 4.044828 5.936842 5.613033 4.020514 1.079526 15 H 4.878246 4.765984 2.437795 1.079523 4.020511 16 H 4.918096 5.560066 3.717105 1.080012 2.697246 11 12 13 14 15 11 H 0.000000 12 H 2.493878 0.000000 13 H 3.717146 5.560118 0.000000 14 H 2.437853 4.766046 1.800080 0.000000 15 H 5.612990 5.936784 3.719337 5.099950 0.000000 16 H 4.922192 6.001484 2.077094 3.719309 1.800081 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 1.849008 -0.729088 -0.000441 2 6 0 0.690732 -1.416196 -0.000491 3 6 0 -0.620310 -0.743747 -0.000101 4 6 0 -0.620368 0.743705 0.000022 5 6 0 0.690643 1.416233 0.000284 6 6 0 1.848963 0.729195 0.000030 7 1 0 2.816399 -1.228444 -0.000719 8 1 0 0.674712 -2.506174 -0.000812 9 6 0 -1.750552 -1.470566 0.000342 10 6 0 -1.750689 1.470472 -0.000040 11 1 0 0.674560 2.506211 0.000675 12 1 0 2.816325 1.228609 0.000185 13 1 0 -2.740541 1.038470 0.000182 14 1 0 -1.762901 2.549929 0.000496 15 1 0 -1.762688 -2.550021 0.000914 16 1 0 -2.740425 -1.038623 0.001455 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179127 2.3554749 1.3599831 ********************************************************************** 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 -- -1.08627 -1.00935 -0.98683 -0.89949 -0.83293 Alpha occ. eigenvalues -- -0.76410 -0.71657 -0.62562 -0.60215 -0.58932 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50331 -0.48946 -0.48381 Alpha occ. eigenvalues -- -0.44509 -0.42333 -0.39633 -0.39489 -0.31569 Alpha virt. eigenvalues -- -0.02503 0.04199 0.04228 0.09829 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15759 0.17106 0.19248 0.20046 Alpha virt. eigenvalues -- 0.20134 0.21487 0.21790 0.22056 0.22226 Alpha virt. eigenvalues -- 0.22519 0.22716 0.23027 0.23119 0.24283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138131 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169424 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937926 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937924 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169424 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138131 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853869 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849251 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.365987 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.365984 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849251 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853869 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.841804 0.000000 0.000000 0.000000 14 H 0.000000 0.843612 0.000000 0.000000 15 H 0.000000 0.000000 0.843610 0.000000 16 H 0.000000 0.000000 0.000000 0.841802 Mulliken charges: 1 1 C -0.138131 2 C -0.169424 3 C 0.062074 4 C 0.062076 5 C -0.169424 6 C -0.138131 7 H 0.146131 8 H 0.150749 9 C -0.365987 10 C -0.365984 11 H 0.150749 12 H 0.146131 13 H 0.158196 14 H 0.156388 15 H 0.156390 16 H 0.158198 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008000 2 C -0.018675 3 C 0.062074 4 C 0.062076 5 C -0.018676 6 C 0.008000 9 C -0.051400 10 C -0.051400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2464 Y= 0.0000 Z= 0.0021 Tot= 0.2464 N-N= 1.866619381265D+02 E-N=-3.231223924193D+02 KE=-2.480768275914D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C8H8|KZ1015|14-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-4.5240308008,-0.7892643569,0.0009728334|C,-3.1773085 939,-0.7969347652,0.0010226816|C,-2.3857304121,0.4458131153,0.00063268 89|C,-3.1372784528,1.7294373549,0.0005093933|C,-4.6084366188,1.6473491 905,0.0002473832|C,-5.2608514354,0.4691819207,0.00050184|H,-5.10651880 98,-1.7089975901,0.001250306|H,-2.6127260327,-1.7294343249,0.001343356 |C,-1.043133952,0.3897089242,0.0001896156|C,-2.5290998455,2.9277415757 ,0.0005719706|H,-5.145315556,2.596071279,-0.0001437529|H,-6.3479845373 ,0.4113488286,0.0003470075|H,-1.4566220423,3.055111246,0.000349881|H,- 3.0640029964,3.8654278928,0.0000351899|H,-0.4872209832,-0.5356721358,- 0.0003820314|H,-0.407182201,1.2626289353,-0.0009237228||Version=EM64W- G09RevD.01|State=1-A|HF=0.0872907|RMSD=8.219e-009|RMSF=7.021e-005|Dipo le=-0.083648,-0.0489789,-0.0008112|PG=C01 [X(C8H8)]||@ WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 18:55:48 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\kz1015\Desktop\computational ts\EX3\XYL PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.5240308008,-0.7892643569,0.0009728334 C,0,-3.1773085939,-0.7969347652,0.0010226816 C,0,-2.3857304121,0.4458131153,0.0006326889 C,0,-3.1372784528,1.7294373549,0.0005093933 C,0,-4.6084366188,1.6473491905,0.0002473832 C,0,-5.2608514354,0.4691819207,0.00050184 H,0,-5.1065188098,-1.7089975901,0.001250306 H,0,-2.6127260327,-1.7294343249,0.001343356 C,0,-1.043133952,0.3897089242,0.0001896156 C,0,-2.5290998455,2.9277415757,0.0005719706 H,0,-5.145315556,2.596071279,-0.0001437529 H,0,-6.3479845373,0.4113488286,0.0003470075 H,0,-1.4566220423,3.055111246,0.000349881 H,0,-3.0640029964,3.8654278928,0.0000351899 H,0,-0.4872209832,-0.5356721358,-0.0003820314 H,0,-0.407182201,1.2626289353,-0.0009237228 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4583 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.3438 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.3438 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(9,15) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(9,16) 1.08 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.08 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6753 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.0207 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.304 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1691 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.5192 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.3117 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1561 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1026 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 122.7414 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1548 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 122.7422 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.103 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1694 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 116.3117 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.5189 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6754 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.3038 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 122.0208 calculate D2E/DX2 analytically ! ! A19 A(3,9,15) 123.3878 calculate D2E/DX2 analytically ! ! A20 A(3,9,16) 123.6817 calculate D2E/DX2 analytically ! ! A21 A(15,9,16) 112.9304 calculate D2E/DX2 analytically ! ! A22 A(4,10,13) 123.6821 calculate D2E/DX2 analytically ! ! A23 A(4,10,14) 123.3881 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 112.9297 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9982 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9993 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0069 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.9919 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9947 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0065 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0145 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -179.9749 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.9863 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 0.0243 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0236 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 179.9792 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) 179.9655 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) -0.0317 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,15) 0.0305 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,16) 179.9482 calculate D2E/DX2 analytically ! ! D19 D(4,3,9,15) -179.9583 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,16) -0.0406 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0191 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,11) -179.9822 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,6) -179.9836 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,11) 0.0151 calculate D2E/DX2 analytically ! ! D25 D(3,4,10,13) 0.0233 calculate D2E/DX2 analytically ! ! D26 D(3,4,10,14) 179.9715 calculate D2E/DX2 analytically ! ! D27 D(5,4,10,13) -179.9738 calculate D2E/DX2 analytically ! ! D28 D(5,4,10,14) -0.0256 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0038 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,12) 179.9975 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,1) 179.9976 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,12) -0.0011 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 -4.524031 -0.789264 0.000973 2 6 0 -3.177309 -0.796935 0.001023 3 6 0 -2.385730 0.445813 0.000633 4 6 0 -3.137278 1.729437 0.000509 5 6 0 -4.608437 1.647349 0.000247 6 6 0 -5.260851 0.469182 0.000502 7 1 0 -5.106519 -1.708998 0.001250 8 1 0 -2.612726 -1.729434 0.001343 9 6 0 -1.043134 0.389709 0.000190 10 6 0 -2.529100 2.927742 0.000572 11 1 0 -5.145316 2.596071 -0.000144 12 1 0 -6.347985 0.411349 0.000347 13 1 0 -1.456622 3.055111 0.000350 14 1 0 -3.064003 3.865428 0.000035 15 1 0 -0.487221 -0.535672 -0.000382 16 1 0 -0.407182 1.262629 -0.000924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346744 0.000000 3 C 2.469361 1.473438 0.000000 4 C 2.875229 2.526689 1.487453 0.000000 5 C 2.438075 2.832429 2.526680 1.473447 0.000000 6 C 1.458284 2.438074 2.875216 2.469374 1.346745 7 H 1.088670 2.133943 3.470720 3.962416 3.393103 8 H 2.130025 1.090096 2.187059 3.498421 3.922439 9 C 3.675136 2.441890 1.343768 2.486024 3.780614 10 C 4.218517 3.780660 2.486066 1.343806 2.441935 11 H 3.441874 3.922441 3.498417 2.187068 1.090098 12 H 2.183639 3.393101 3.962404 3.470733 2.133946 13 H 4.918152 4.218889 2.769780 2.140565 3.451917 14 H 4.878303 4.663739 3.486233 2.137247 2.702804 15 H 4.044768 2.702745 2.137207 3.486191 4.663690 16 H 4.599860 3.451870 2.140524 2.769718 4.218833 6 7 8 9 10 6 C 0.000000 7 H 2.183640 0.000000 8 H 3.441872 2.493877 0.000000 9 C 4.218466 4.573365 2.637118 0.000000 10 C 3.675185 5.304945 4.657927 2.941038 0.000000 11 H 2.130025 4.305244 5.012386 4.657889 2.637156 12 H 1.088670 2.457052 4.305242 5.304895 4.573414 13 H 4.599912 6.001540 4.922241 2.697284 1.080015 14 H 4.044828 5.936842 5.613033 4.020514 1.079526 15 H 4.878246 4.765984 2.437795 1.079523 4.020511 16 H 4.918096 5.560066 3.717105 1.080012 2.697246 11 12 13 14 15 11 H 0.000000 12 H 2.493878 0.000000 13 H 3.717146 5.560118 0.000000 14 H 2.437853 4.766046 1.800080 0.000000 15 H 5.612990 5.936784 3.719337 5.099950 0.000000 16 H 4.922192 6.001484 2.077094 3.719309 1.800081 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 1.849008 -0.729088 -0.000441 2 6 0 0.690732 -1.416196 -0.000491 3 6 0 -0.620310 -0.743747 -0.000101 4 6 0 -0.620368 0.743705 0.000022 5 6 0 0.690643 1.416233 0.000284 6 6 0 1.848963 0.729195 0.000030 7 1 0 2.816399 -1.228444 -0.000719 8 1 0 0.674712 -2.506174 -0.000812 9 6 0 -1.750552 -1.470566 0.000342 10 6 0 -1.750689 1.470472 -0.000040 11 1 0 0.674560 2.506211 0.000675 12 1 0 2.816325 1.228609 0.000185 13 1 0 -2.740541 1.038470 0.000182 14 1 0 -1.762901 2.549929 0.000496 15 1 0 -1.762688 -2.550021 0.000914 16 1 0 -2.740425 -1.038623 0.001455 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179127 2.3554749 1.3599831 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 186.6619381265 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\kz1015\Desktop\computational ts\EX3\XYL PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872907263618E-01 A.U. after 2 cycles NFock= 1 Conv=0.20D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-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=3.00D-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=6.76D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.09 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 -- -1.08627 -1.00935 -0.98683 -0.89949 -0.83293 Alpha occ. eigenvalues -- -0.76410 -0.71657 -0.62562 -0.60215 -0.58932 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50331 -0.48946 -0.48381 Alpha occ. eigenvalues -- -0.44509 -0.42333 -0.39633 -0.39489 -0.31569 Alpha virt. eigenvalues -- -0.02503 0.04199 0.04228 0.09829 0.14374 Alpha virt. eigenvalues -- 0.14644 0.15759 0.17106 0.19248 0.20046 Alpha virt. eigenvalues -- 0.20134 0.21487 0.21790 0.22056 0.22226 Alpha virt. eigenvalues -- 0.22519 0.22716 0.23027 0.23119 0.24283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138131 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169424 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937926 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937924 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169424 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138131 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853869 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849251 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.365987 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.365984 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849251 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853869 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.841804 0.000000 0.000000 0.000000 14 H 0.000000 0.843612 0.000000 0.000000 15 H 0.000000 0.000000 0.843610 0.000000 16 H 0.000000 0.000000 0.000000 0.841802 Mulliken charges: 1 1 C -0.138131 2 C -0.169424 3 C 0.062074 4 C 0.062076 5 C -0.169424 6 C -0.138131 7 H 0.146131 8 H 0.150749 9 C -0.365987 10 C -0.365984 11 H 0.150749 12 H 0.146131 13 H 0.158196 14 H 0.156388 15 H 0.156390 16 H 0.158198 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008000 2 C -0.018675 3 C 0.062074 4 C 0.062076 5 C -0.018676 6 C 0.008000 9 C -0.051400 10 C -0.051400 APT charges: 1 1 C -0.153146 2 C -0.193686 3 C 0.072194 4 C 0.072187 5 C -0.193683 6 C -0.153150 7 H 0.178378 8 H 0.172876 9 C -0.463282 10 C -0.463278 11 H 0.172873 12 H 0.178378 13 H 0.165514 14 H 0.221132 15 H 0.221133 16 H 0.165513 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025232 2 C -0.020811 3 C 0.072194 4 C 0.072187 5 C -0.020810 6 C 0.025228 9 C -0.076636 10 C -0.076632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2464 Y= 0.0000 Z= 0.0021 Tot= 0.2464 N-N= 1.866619381265D+02 E-N=-3.231223924186D+02 KE=-2.480768275801D+01 Exact polarizability: 107.341 -0.002 101.908 -0.008 0.003 13.023 Approx polarizability: 84.791 -0.001 65.488 -0.007 0.004 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0576 -0.0548 -0.0031 5.9589 6.8594 7.5767 Low frequencies --- 12.4700 194.9543 337.3905 Diagonal vibrational polarizability: 2.6904302 2.6598788 10.7915706 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 -- 12.1020 194.9541 337.3905 Red. masses -- 3.1295 3.1725 2.5158 Frc consts -- 0.0003 0.0710 0.1687 IR Inten -- 0.0000 0.8155 0.0683 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 0.24 0.00 0.00 -0.34 0.03 0.01 0.00 8 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 9 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 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 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 15 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 0.49 0.00 4 5 6 A A A Frequencies -- 386.4235 411.2177 420.0220 Red. masses -- 2.0943 2.2763 2.9237 Frc consts -- 0.1843 0.2268 0.3039 IR Inten -- 0.0000 9.3335 2.1014 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 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 8 1 0.00 0.00 -0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 9 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 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 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 15 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 16 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5628 553.9474 576.6515 Red. masses -- 4.7220 6.8547 1.0732 Frc consts -- 0.6239 1.2393 0.2103 IR Inten -- 0.4021 0.8618 12.3035 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 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 8 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 0.25 9 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 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 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 -0.43 15 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.43 16 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 595.1452 707.8766 805.5557 Red. masses -- 1.1188 2.6669 1.2629 Frc consts -- 0.2335 0.7874 0.4828 IR Inten -- 0.0000 0.0000 73.0213 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 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 8 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 9 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 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 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 15 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 16 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.5906 836.6150 895.9227 Red. masses -- 5.9967 3.4526 1.5247 Frc consts -- 2.3618 1.4238 0.7210 IR Inten -- 1.9272 0.7547 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 0.34 -0.05 0.00 -0.14 -0.11 0.00 0.00 0.00 0.39 8 1 -0.09 0.21 0.00 -0.26 0.15 0.00 0.00 0.00 0.56 9 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 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 1 0.02 -0.07 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 15 1 -0.02 -0.06 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 16 1 -0.22 -0.23 0.00 0.03 -0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.5179 954.2206 959.0001 Red. masses -- 1.5679 1.5648 1.4495 Frc consts -- 0.8364 0.8395 0.7854 IR Inten -- 5.9268 2.6714 0.0379 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 0.08 0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 8 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 9 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 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 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 15 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 16 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7916 1029.3359 1036.9226 Red. masses -- 1.6671 1.3926 1.3614 Frc consts -- 0.9506 0.8694 0.8624 IR Inten -- 0.0000 0.0003 187.9294 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 0.57 0.00 0.00 0.02 0.00 0.00 0.01 8 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 9 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 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 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 -0.49 15 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 16 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.0783 1163.5724 1194.5263 Red. masses -- 1.8792 1.4190 1.0639 Frc consts -- 1.3375 1.1319 0.8944 IR Inten -- 3.3430 16.1425 3.3851 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 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 8 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 9 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -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 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 15 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 16 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.1636 1314.9418 1330.1200 Red. masses -- 1.3567 1.2506 1.1720 Frc consts -- 1.2856 1.2741 1.2217 IR Inten -- 0.0112 7.3825 33.1946 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 0.00 -0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 8 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 9 6 0.01 -0.04 0.00 0.01 0.00 0.00 0.02 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 1 0.14 -0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 15 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 16 1 0.04 0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6284 1378.0940 1414.8326 Red. masses -- 1.5142 1.7702 6.0194 Frc consts -- 1.6371 1.9807 7.0993 IR Inten -- 2.0773 4.0286 23.3583 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 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 8 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 9 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 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 1 0.34 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 15 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 16 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1715.6197 1747.7456 1748.1030 Red. masses -- 10.1064 9.7213 9.4818 Frc consts -- 17.5262 17.4957 17.0716 IR Inten -- 0.2946 1.3347 0.8896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 -0.07 -0.08 0.00 -0.26 -0.16 0.00 2 6 0.40 0.18 0.00 0.04 0.05 0.00 0.22 0.12 0.00 3 6 -0.14 -0.08 0.00 0.29 0.26 0.00 0.38 0.24 0.00 4 6 -0.14 0.08 0.00 0.42 -0.33 0.00 -0.25 0.13 0.00 5 6 0.40 -0.18 0.00 0.12 -0.09 0.00 -0.20 0.09 0.00 6 6 -0.31 0.30 0.00 -0.16 0.13 0.00 0.22 -0.12 0.00 7 1 -0.22 -0.05 0.00 -0.08 -0.03 0.00 -0.06 0.18 0.00 8 1 -0.04 0.16 0.00 0.10 0.05 0.00 0.06 0.12 0.00 9 6 0.07 0.06 0.00 -0.25 -0.17 0.00 -0.34 -0.21 0.00 10 6 0.07 -0.06 0.00 -0.36 0.24 0.00 0.22 -0.13 0.00 11 1 -0.04 -0.16 0.00 0.12 -0.09 0.00 -0.02 0.09 0.00 12 1 -0.22 0.05 0.00 -0.09 -0.04 0.00 0.03 0.18 0.00 13 1 0.03 0.01 0.00 -0.21 -0.11 0.00 0.13 0.08 0.00 14 1 0.01 -0.06 0.00 -0.02 0.22 0.00 -0.04 -0.13 0.00 15 1 0.01 0.06 0.00 -0.03 -0.16 0.00 0.03 -0.20 0.00 16 1 0.03 -0.01 0.00 -0.14 0.07 0.00 -0.20 0.11 0.00 34 35 36 A A A Frequencies -- 1765.7061 2726.7445 2726.8263 Red. masses -- 9.7847 1.0956 1.0942 Frc consts -- 17.9737 4.7995 4.7935 IR Inten -- 0.0462 42.8632 37.5604 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.14 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.29 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.29 0.11 0.00 0.00 -0.01 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 -0.29 0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.20 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 8 1 0.10 -0.15 0.00 0.00 0.05 0.00 0.00 0.10 0.00 9 6 -0.18 -0.12 0.00 -0.03 0.04 0.00 -0.04 0.06 0.00 10 6 0.18 -0.11 0.00 -0.04 -0.06 0.00 0.03 0.04 0.00 11 1 -0.10 -0.15 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 12 1 -0.04 -0.20 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 13 1 0.09 0.04 0.00 0.56 0.20 0.00 -0.41 -0.15 0.00 14 1 -0.02 -0.12 0.00 -0.04 0.52 0.00 0.03 -0.40 0.00 15 1 0.02 -0.12 0.00 -0.03 -0.39 0.00 -0.04 -0.53 0.00 16 1 -0.09 0.04 0.00 0.42 -0.15 0.00 0.55 -0.20 0.00 37 38 39 A A A Frequencies -- 2744.8654 2748.4471 2755.5360 Red. masses -- 1.0701 1.0693 1.0733 Frc consts -- 4.7501 4.7590 4.8017 IR Inten -- 98.6330 38.0573 96.0636 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 -0.05 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 0.39 -0.20 0.00 0.31 -0.16 0.00 0.49 -0.25 0.00 8 1 0.01 0.55 0.00 0.01 0.61 0.00 -0.01 -0.44 0.00 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 0.55 0.00 0.01 -0.61 0.00 0.01 -0.44 0.00 12 1 -0.39 -0.20 0.00 0.31 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 1 -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 15 1 0.01 0.06 0.00 0.00 0.02 0.00 0.00 0.01 0.00 16 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.3930 2781.7193 2788.4867 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8635 4.8069 4.8312 IR Inten -- 191.8374 239.1423 114.9662 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 0.54 -0.27 0.00 0.03 -0.02 0.00 0.06 -0.03 0.00 8 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 9 6 -0.01 0.00 0.00 0.04 0.03 0.00 0.04 0.03 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 1 0.00 -0.06 0.00 0.01 -0.52 0.00 -0.01 0.52 0.00 15 1 0.00 0.06 0.00 -0.01 -0.52 0.00 -0.01 -0.53 0.00 16 1 0.07 -0.03 0.00 -0.43 0.19 0.00 -0.42 0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.84220 766.189951327.03208 X 1.00000 0.00000 0.00012 Y 0.00000 1.00000 -0.00009 Z -0.00012 0.00009 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11304 0.06527 Rotational constants (GHZ): 3.21791 2.35547 1.35998 Zero-point vibrational energy 325814.4 (Joules/Mol) 77.87151 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.41 280.50 485.43 555.98 591.65 (Kelvin) 604.32 681.35 797.01 829.67 856.28 1018.48 1159.01 1176.33 1203.70 1289.03 1369.02 1372.91 1379.79 1415.45 1480.98 1491.90 1581.33 1674.12 1718.65 1824.60 1891.91 1913.74 1949.01 1982.77 2035.63 2468.39 2514.61 2515.13 2540.45 3923.17 3923.29 3949.24 3954.40 3964.60 3977.34 4002.27 4012.01 Zero-point correction= 0.124096 (Hartree/Particle) Thermal correction to Energy= 0.131214 Thermal correction to Enthalpy= 0.132158 Thermal correction to Gibbs Free Energy= 0.091451 Sum of electronic and zero-point Energies= 0.211387 Sum of electronic and thermal Energies= 0.218504 Sum of electronic and thermal Enthalpies= 0.219449 Sum of electronic and thermal Free Energies= 0.178742 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.338 27.501 85.674 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.836 Vibrational 80.560 21.539 18.002 Vibration 1 0.593 1.987 7.632 Vibration 2 0.636 1.847 2.180 Vibration 3 0.718 1.601 1.224 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.922 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.861834D-42 -42.064576 -96.857266 Total V=0 0.103650D+16 15.015571 34.574630 Vib (Bot) 0.764101D-55 -55.116849 -126.911236 Vib (Bot) 1 0.171208D+02 1.233524 2.840293 Vib (Bot) 2 0.102473D+01 0.010610 0.024431 Vib (Bot) 3 0.551262D+00 -0.258642 -0.595546 Vib (Bot) 4 0.465783D+00 -0.331817 -0.764036 Vib (Bot) 5 0.429847D+00 -0.366686 -0.844325 Vib (Bot) 6 0.418041D+00 -0.378781 -0.872176 Vib (Bot) 7 0.355111D+00 -0.449636 -1.035326 Vib (Bot) 8 0.282224D+00 -0.549406 -1.265054 Vib (Bot) 9 0.265139D+00 -0.576526 -1.327501 Vib (Bot) 10 0.252148D+00 -0.598344 -1.377738 Vib (V=0) 0.918963D+02 1.963298 4.520661 Vib (V=0) 1 0.176281D+02 1.246205 2.869493 Vib (V=0) 2 0.164021D+01 0.214899 0.494823 Vib (V=0) 3 0.124424D+01 0.094903 0.218523 Vib (V=0) 4 0.118334D+01 0.073110 0.168341 Vib (V=0) 5 0.115937D+01 0.064222 0.147877 Vib (V=0) 6 0.115173D+01 0.061353 0.141269 Vib (V=0) 7 0.111327D+01 0.046602 0.107304 Vib (V=0) 8 0.107415D+01 0.031066 0.071531 Vib (V=0) 9 0.106595D+01 0.027737 0.063866 Vib (V=0) 10 0.105998D+01 0.025298 0.058251 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270318D+06 5.431876 12.507356 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005932 0.000057722 -0.000001002 2 6 0.000062988 0.000000640 0.000012895 3 6 0.000196849 0.000022228 0.000008460 4 6 0.000124742 0.000201339 0.000011698 5 6 0.000038334 0.000058261 0.000006199 6 6 0.000048916 -0.000032001 -0.000000870 7 1 0.000016613 -0.000013375 -0.000000547 8 1 -0.000059048 0.000002227 0.000000627 9 6 -0.000192419 0.000014121 -0.000097629 10 6 -0.000103255 -0.000215609 -0.000063220 11 1 -0.000025869 -0.000053349 0.000001405 12 1 -0.000003091 0.000021470 -0.000000315 13 1 -0.000038710 -0.000019159 0.000024822 14 1 -0.000001861 -0.000035208 0.000023154 15 1 -0.000027073 0.000013487 0.000035409 16 1 -0.000031184 -0.000022793 0.000038913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215609 RMS 0.000070215 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000305837 RMS 0.000051683 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 0.00750 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04435 0.04446 0.08568 0.08588 Eigenvalues --- 0.10408 0.10588 0.10773 0.10933 0.11208 Eigenvalues --- 0.11223 0.14609 0.14736 0.15348 0.16553 Eigenvalues --- 0.18513 0.26232 0.26377 0.26896 0.26942 Eigenvalues --- 0.27524 0.27959 0.28031 0.28083 0.37874 Eigenvalues --- 0.38720 0.39893 0.42598 0.66339 0.71783 Eigenvalues --- 0.74941 0.76534 Angle between quadratic step and forces= 60.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035944 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54498 -0.00004 0.00000 0.00001 0.00001 2.54499 R2 2.75576 -0.00005 0.00000 -0.00019 -0.00019 2.75557 R3 2.05729 0.00000 0.00000 0.00003 0.00003 2.05732 R4 2.78439 -0.00003 0.00000 -0.00004 -0.00004 2.78435 R5 2.05998 -0.00003 0.00000 -0.00012 -0.00012 2.05986 R6 2.81088 -0.00004 0.00000 0.00001 0.00001 2.81089 R7 2.53935 -0.00025 0.00000 -0.00033 -0.00033 2.53902 R8 2.78441 -0.00004 0.00000 -0.00006 -0.00006 2.78435 R9 2.53943 -0.00031 0.00000 -0.00041 -0.00041 2.53902 R10 2.54498 -0.00004 0.00000 0.00001 0.00001 2.54499 R11 2.05999 -0.00003 0.00000 -0.00012 -0.00012 2.05986 R12 2.05729 0.00000 0.00000 0.00003 0.00003 2.05732 R13 2.04000 -0.00003 0.00000 -0.00004 -0.00004 2.03996 R14 2.04093 -0.00004 0.00000 -0.00010 -0.00010 2.04082 R15 2.04093 -0.00004 0.00000 -0.00011 -0.00011 2.04082 R16 2.04001 -0.00003 0.00000 -0.00005 -0.00005 2.03996 A1 2.10618 0.00001 0.00000 0.00005 0.00005 2.10623 A2 2.12966 -0.00003 0.00000 -0.00024 -0.00024 2.12942 A3 2.04734 0.00002 0.00000 0.00020 0.00020 2.04754 A4 2.13225 -0.00001 0.00000 -0.00006 -0.00006 2.13219 A5 2.12091 -0.00004 0.00000 -0.00041 -0.00041 2.12050 A6 2.03002 0.00006 0.00000 0.00047 0.00047 2.03050 A7 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A8 2.09618 -0.00001 0.00000 -0.00007 -0.00007 2.09612 A9 2.14224 0.00001 0.00000 0.00006 0.00006 2.14230 A10 2.04474 0.00001 0.00000 0.00003 0.00003 2.04476 A11 2.14226 0.00001 0.00000 0.00005 0.00005 2.14230 A12 2.09619 -0.00002 0.00000 -0.00007 -0.00007 2.09612 A13 2.13226 -0.00001 0.00000 -0.00007 -0.00007 2.13219 A14 2.03002 0.00006 0.00000 0.00048 0.00048 2.03050 A15 2.12091 -0.00004 0.00000 -0.00041 -0.00041 2.12050 A16 2.10618 0.00001 0.00000 0.00005 0.00005 2.10623 A17 2.04734 0.00002 0.00000 0.00020 0.00020 2.04754 A18 2.12966 -0.00003 0.00000 -0.00025 -0.00025 2.12942 A19 2.15352 -0.00001 0.00000 -0.00010 -0.00010 2.15342 A20 2.15865 0.00000 0.00000 0.00001 0.00001 2.15867 A21 1.97101 0.00002 0.00000 0.00009 0.00009 1.97110 A22 2.15866 -0.00001 0.00000 0.00001 0.00001 2.15867 A23 2.15353 -0.00002 0.00000 -0.00011 -0.00011 2.15342 A24 1.97100 0.00002 0.00000 0.00010 0.00010 1.97110 D1 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D2 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D3 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00012 0.00000 0.00000 0.00007 0.00007 -0.00005 D6 3.14145 0.00000 0.00000 0.00010 0.00010 3.14155 D7 3.14150 0.00000 0.00000 0.00005 0.00005 3.14155 D8 -0.00011 0.00000 0.00000 0.00007 0.00007 -0.00004 D9 0.00025 0.00000 0.00000 -0.00014 -0.00014 0.00011 D10 -3.14115 0.00000 0.00000 -0.00032 -0.00032 -3.14147 D11 -3.14135 0.00000 0.00000 -0.00014 -0.00014 -3.14149 D12 0.00042 0.00000 0.00000 -0.00031 -0.00031 0.00011 D13 -0.00041 0.00000 0.00000 0.00026 0.00026 -0.00015 D14 3.14123 -0.00001 0.00000 0.00020 0.00020 3.14143 D15 3.14099 0.00001 0.00000 0.00044 0.00044 3.14143 D16 -0.00055 0.00000 0.00000 0.00037 0.00037 -0.00018 D17 0.00053 -0.00003 0.00000 -0.00055 -0.00055 -0.00001 D18 3.14069 0.00004 0.00000 0.00089 0.00089 3.14157 D19 -3.14087 -0.00003 0.00000 -0.00073 -0.00073 3.14159 D20 -0.00071 0.00003 0.00000 0.00070 0.00070 0.00000 D21 0.00033 0.00000 0.00000 -0.00022 -0.00022 0.00011 D22 -3.14128 0.00000 0.00000 -0.00021 -0.00021 -3.14149 D23 -3.14131 0.00000 0.00000 -0.00016 -0.00016 -3.14147 D24 0.00026 0.00000 0.00000 -0.00015 -0.00015 0.00011 D25 0.00041 -0.00002 0.00000 -0.00041 -0.00041 -0.00001 D26 3.14109 0.00002 0.00000 0.00050 0.00050 3.14159 D27 -3.14114 -0.00002 0.00000 -0.00048 -0.00048 3.14157 D28 -0.00045 0.00002 0.00000 0.00043 0.00043 -0.00001 D29 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D30 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D31 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D32 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001363 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-2.469814D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3467 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4583 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0901 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,9) 1.3438 -DE/DX = -0.0003 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,10) 1.3438 -DE/DX = -0.0003 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0887 -DE/DX = 0.0 ! ! R13 R(9,15) 1.0795 -DE/DX = 0.0 ! ! R14 R(9,16) 1.08 -DE/DX = 0.0 ! ! R15 R(10,13) 1.08 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6753 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0207 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.304 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1691 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.5192 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.3117 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 117.1561 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.1026 -DE/DX = 0.0 ! ! A9 A(4,3,9) 122.7414 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1548 -DE/DX = 0.0 ! ! A11 A(3,4,10) 122.7422 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.103 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1694 -DE/DX = 0.0 ! ! A14 A(4,5,11) 116.3117 -DE/DX = 0.0001 ! ! A15 A(6,5,11) 121.5189 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6754 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.3038 -DE/DX = 0.0 ! ! A18 A(5,6,12) 122.0208 -DE/DX = 0.0 ! ! A19 A(3,9,15) 123.3878 -DE/DX = 0.0 ! ! A20 A(3,9,16) 123.6817 -DE/DX = 0.0 ! ! A21 A(15,9,16) 112.9304 -DE/DX = 0.0 ! ! A22 A(4,10,13) 123.6821 -DE/DX = 0.0 ! ! A23 A(4,10,14) 123.3881 -DE/DX = 0.0 ! ! A24 A(13,10,14) 112.9297 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9982 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9993 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0069 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9919 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9947 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0065 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0145 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -179.9749 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.9863 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 0.0243 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0236 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 179.9792 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 179.9655 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -0.0317 -DE/DX = 0.0 ! ! D17 D(2,3,9,15) 0.0305 -DE/DX = 0.0 ! ! D18 D(2,3,9,16) 179.9482 -DE/DX = 0.0 ! ! D19 D(4,3,9,15) 180.0417 -DE/DX = 0.0 ! ! D20 D(4,3,9,16) -0.0406 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0191 -DE/DX = 0.0 ! ! D22 D(3,4,5,11) -179.9822 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) -179.9836 -DE/DX = 0.0 ! ! D24 D(10,4,5,11) 0.0151 -DE/DX = 0.0 ! ! D25 D(3,4,10,13) 0.0233 -DE/DX = 0.0 ! ! D26 D(3,4,10,14) 179.9715 -DE/DX = 0.0 ! ! D27 D(5,4,10,13) 180.0262 -DE/DX = 0.0 ! ! D28 D(5,4,10,14) -0.0256 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0038 -DE/DX = 0.0 ! ! D30 D(4,5,6,12) 179.9975 -DE/DX = 0.0 ! ! D31 D(11,5,6,1) -180.0024 -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 Thu Dec 14 18:56:27 2017.