Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610708/Gau-1921.inp" -scrdir="/scratch/webmo-5066/610708/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1922. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity ------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------ C10H16 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 C 7 B11 6 A10 1 D9 0 H 12 B12 7 A11 6 D10 0 H 12 B13 7 A12 6 D11 0 H 12 B14 7 A13 6 D12 0 H 7 B15 6 A14 1 D13 0 H 6 B16 1 A15 2 D14 0 H 5 B17 6 A16 1 D15 0 H 4 B18 5 A17 6 D16 0 C 3 B19 4 A18 5 D17 0 H 20 B20 3 A19 4 D18 0 H 20 B21 3 A20 4 D19 0 H 20 B22 3 A21 4 D20 0 H 2 B23 1 A22 6 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 Variables: B1 1.50529 B2 1.3443 B3 1.34433 B4 1.34138 B5 1.53594 B6 1.5458 B7 1.53895 B8 1.11431 B9 1.11287 B10 1.11328 B11 1.54053 B12 1.11443 B13 1.11318 B14 1.11435 B15 1.11833 B16 1.1173 B17 1.10273 B18 1.10336 B19 1.51236 B20 1.11406 B21 1.11379 B22 1.11384 B23 1.10337 B24 1.11586 B25 1.1135 A1 123.01876 A2 119.74188 A3 122.95013 A4 111.7528 A5 112.6282 A6 113.36968 A7 110.92004 A8 112.2235 A9 111.75063 A10 111.83414 A11 111.10392 A12 111.88079 A13 111.49977 A14 107.25321 A15 106.94415 A16 118.35092 A17 118.17089 A18 119.69166 A19 111.17842 A20 112.61793 A21 109.81692 A22 116.76782 A23 110.03975 A24 106.37189 D1 -4.55556 D2 -8.05482 D3 27.21745 D4 -163.90762 D5 74.62001 D6 -176.60043 D7 -57.2694 D8 63.81391 D9 -160.65314 D10 175.48137 D11 -64.63468 D12 56.16916 D13 -44.24704 D14 78.09906 D15 -160.0939 D16 173.24992 D17 175.2997 D18 42.62819 D19 162.46423 D20 -77.32228 D21 -160.33403 D22 149.29112 D23 -94.72174 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.505293 3 6 0 1.127188 0.000000 2.237823 4 6 0 2.320430 -0.092709 1.625601 5 6 0 2.450120 -0.344161 0.314398 6 6 0 1.268618 -0.652470 -0.569225 7 6 0 1.488932 -0.321045 -2.062922 8 6 0 1.985926 1.115587 -2.302592 9 1 0 2.072339 1.330059 -3.392649 10 1 0 1.293028 1.876755 -1.879525 11 1 0 2.990040 1.285196 -1.852726 12 6 0 2.446342 -1.322283 -2.736808 13 1 0 2.533080 -1.121279 -3.829522 14 1 0 3.472221 -1.268189 -2.308063 15 1 0 2.085556 -2.370698 -2.625320 16 1 0 0.501503 -0.431172 -2.576261 17 1 0 1.131882 -1.758183 -0.485190 18 1 0 3.462543 -0.445420 -0.110765 19 1 0 3.238114 0.012651 2.229050 20 6 0 1.067014 0.179973 3.738233 21 1 0 1.826133 0.917531 4.085893 22 1 0 0.075600 0.549806 4.085870 23 1 0 1.265013 -0.792747 4.243469 24 1 0 -0.976584 0.129462 2.002223 25 1 0 -0.901298 -0.535340 -0.382373 26 1 0 -0.087943 1.064724 -0.313863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505293 0.000000 3 C 2.505674 1.344304 0.000000 4 C 2.834707 2.325395 1.344335 0.000000 5 C 2.494069 2.745864 2.359695 1.341380 0.000000 6 C 1.535945 2.517685 2.885349 2.497379 1.507246 7 C 2.564300 3.879710 4.327856 3.787971 2.564384 8 C 3.238883 4.437164 4.753664 4.123417 3.032322 9 H 4.192102 5.482106 5.862131 5.221940 4.085087 10 H 2.954106 4.080579 4.527943 4.149729 3.329359 11 H 3.744951 4.676362 4.674883 3.800757 2.764551 12 C 3.901685 5.072322 5.313714 4.534128 3.204153 13 H 4.726415 6.011157 6.328228 5.555316 4.216973 14 H 4.357956 5.310961 5.269968 4.264046 2.962401 15 H 4.106343 5.199204 5.494437 4.828533 3.589109 16 H 2.659799 4.134791 4.873683 4.591153 3.487203 17 H 2.146572 2.886934 3.241300 2.939709 2.092021 18 H 3.492832 3.846979 3.341878 2.108031 1.102732 19 H 3.931184 3.318036 2.110982 1.103357 2.100986 20 C 3.891696 2.481316 1.512363 2.471562 3.729657 21 H 4.568495 3.291827 2.178475 2.705172 4.025594 22 H 4.123389 2.639579 2.196225 3.391904 4.545495 23 H 4.498415 3.118704 2.161033 2.908125 4.128354 24 H 2.231451 1.103365 2.120878 3.325883 3.849074 25 H 1.115857 2.159215 3.356601 3.821964 3.428417 26 H 1.113500 2.109669 3.020146 3.301732 2.970090 6 7 8 9 10 6 C 0.000000 7 C 1.545804 0.000000 8 C 2.577812 1.538946 0.000000 9 H 3.542331 2.198792 1.114312 0.000000 10 H 2.848589 2.214123 1.112866 1.787666 0.000000 11 H 2.892268 2.208510 1.113279 1.793196 1.797362 12 C 2.556188 1.540531 2.518678 2.757703 3.506981 13 H 3.528198 2.202611 2.763053 2.532232 3.785291 14 H 2.873766 2.211472 2.809179 3.144342 3.850091 15 H 2.801289 2.207561 3.502607 3.779493 4.384651 16 H 2.160007 1.118329 2.161219 2.497189 2.537415 17 H 1.117300 2.163813 3.505837 4.344539 3.896525 18 H 2.250858 2.778764 3.069405 3.981929 3.637005 19 H 3.485921 4.646721 4.829101 5.890509 4.913108 20 C 4.391788 5.838016 6.181532 7.292658 5.872764 21 H 4.944275 6.281378 6.393551 7.493957 6.065519 22 H 4.953653 6.368951 6.691928 7.779718 6.231281 23 H 4.814740 6.327971 6.856556 7.966705 6.679677 24 H 3.502099 4.775681 5.317925 6.312053 4.824120 25 H 2.181093 2.929738 3.840425 4.624284 3.588138 26 H 2.203230 2.732416 2.873771 3.770431 2.240038 11 12 13 14 15 11 H 0.000000 12 C 2.806449 0.000000 13 H 3.147643 1.114427 0.000000 14 H 2.638106 1.113182 1.793991 0.000000 15 H 3.844548 1.114347 1.792045 1.799727 0.000000 16 H 3.108414 2.145287 2.484798 3.098014 2.504674 17 H 3.819039 2.643407 3.681515 3.006684 2.421740 18 H 2.500544 2.949179 3.892279 2.346308 3.453372 19 H 4.282733 5.202759 6.203963 4.720249 5.529345 20 C 6.014845 6.788629 7.817513 6.666325 6.930956 21 H 6.062759 7.207682 8.204286 6.954830 7.477977 22 H 6.655951 7.461506 8.454890 7.464886 7.590082 23 H 6.667620 7.099312 8.178576 6.929675 7.095315 24 H 5.650703 6.023488 6.920357 6.350107 6.086185 25 H 4.540793 4.167654 4.901134 4.834565 4.161808 26 H 3.448287 4.241588 4.899819 4.700435 4.676436 16 17 18 19 20 16 H 0.000000 17 H 2.555565 0.000000 18 H 3.853133 2.701023 0.000000 19 H 5.547705 3.865122 2.394772 0.000000 20 C 6.369154 4.647360 4.576512 2.649397 0.000000 21 H 6.925167 5.341932 4.706104 2.502072 1.114057 22 H 6.747421 5.228493 5.483941 3.706455 1.113791 23 H 6.871856 4.828044 4.889696 2.932521 1.113845 24 H 4.843713 3.767765 4.949854 4.222413 2.681898 25 H 2.606117 2.374812 4.373210 4.924891 4.622263 26 H 2.775535 3.079956 3.863643 4.316934 4.305368 21 22 23 24 25 21 H 0.000000 22 H 1.788739 0.000000 23 H 1.806858 1.800553 0.000000 24 H 3.580218 2.371786 3.301275 0.000000 25 H 5.432782 4.700752 5.114448 2.476677 0.000000 26 H 4.800334 4.432780 5.103917 2.651160 1.796231 26 26 H 0.000000 Stoichiometry C10H16 Framework group C1[X(C10H16)] Deg. of freedom 72 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186259 1.419373 -0.177751 2 6 0 -1.659854 1.116436 -0.229275 3 6 0 -2.163649 -0.110302 -0.009144 4 6 0 -1.331413 -1.148802 0.180952 5 6 0 -0.004029 -1.061028 0.008765 6 6 0 0.661002 0.184465 -0.518749 7 6 0 2.139565 0.342543 -0.096407 8 6 0 2.358259 0.211522 1.421276 9 1 0 3.425297 0.392434 1.686592 10 1 0 1.754707 0.947017 1.998547 11 1 0 2.094901 -0.805463 1.789754 12 6 0 3.057089 -0.645323 -0.841729 13 1 0 4.127819 -0.466969 -0.589389 14 1 0 2.827369 -1.702749 -0.580472 15 1 0 2.959933 -0.538770 -1.946707 16 1 0 2.463663 1.368607 -0.401061 17 1 0 0.637506 0.070178 -1.629941 18 1 0 0.611523 -1.965799 0.144784 19 1 0 -1.756558 -2.127202 0.462701 20 6 0 -3.657629 -0.317477 0.101964 21 1 0 -3.910775 -0.962033 0.974653 22 1 0 -4.213873 0.638234 0.235151 23 1 0 -4.040292 -0.809590 -0.821098 24 1 0 -2.341039 1.978271 -0.332442 25 1 0 0.058483 2.248809 -0.882927 26 1 0 0.022844 1.786587 0.852449 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0523060 0.7348696 0.6866376 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 182 symmetry adapted cartesian basis functions of A symmetry. There are 182 symmetry adapted basis functions of A symmetry. 182 basis functions, 344 primitive gaussians, 182 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 530.5376427298 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 182 RedAO= T EigKep= 8.08D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -390.660887655 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0100 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.19033 -10.18784 -10.18316 -10.17986 -10.17725 Alpha occ. eigenvalues -- -10.17663 -10.17483 -10.17304 -10.17203 -10.16708 Alpha occ. eigenvalues -- -0.85101 -0.80027 -0.74258 -0.73303 -0.67426 Alpha occ. eigenvalues -- -0.67205 -0.60422 -0.59801 -0.54843 -0.48567 Alpha occ. eigenvalues -- -0.47580 -0.45016 -0.43609 -0.41981 -0.41351 Alpha occ. eigenvalues -- -0.40917 -0.39361 -0.38894 -0.37877 -0.36530 Alpha occ. eigenvalues -- -0.35643 -0.35131 -0.33448 -0.32349 -0.30822 Alpha occ. eigenvalues -- -0.29976 -0.29523 -0.19222 Alpha virt. eigenvalues -- -0.02176 0.07905 0.09590 0.11280 0.11465 Alpha virt. eigenvalues -- 0.12494 0.13065 0.14315 0.15152 0.15812 Alpha virt. eigenvalues -- 0.16194 0.16801 0.18306 0.18973 0.19413 Alpha virt. eigenvalues -- 0.20835 0.21280 0.21990 0.23941 0.24616 Alpha virt. eigenvalues -- 0.26139 0.27123 0.29116 0.30435 0.31528 Alpha virt. eigenvalues -- 0.38283 0.43785 0.46889 0.49618 0.51621 Alpha virt. eigenvalues -- 0.52812 0.53354 0.53974 0.55816 0.56830 Alpha virt. eigenvalues -- 0.57878 0.60569 0.61127 0.62759 0.63889 Alpha virt. eigenvalues -- 0.64534 0.65771 0.69102 0.71095 0.71901 Alpha virt. eigenvalues -- 0.73738 0.75038 0.76127 0.76836 0.77564 Alpha virt. eigenvalues -- 0.80240 0.81188 0.82107 0.84599 0.84895 Alpha virt. eigenvalues -- 0.87039 0.87494 0.88217 0.89041 0.90335 Alpha virt. eigenvalues -- 0.90919 0.91330 0.92314 0.93607 0.94839 Alpha virt. eigenvalues -- 0.95257 0.96007 0.97927 0.99839 1.02752 Alpha virt. eigenvalues -- 1.03015 1.07881 1.12616 1.13958 1.18720 Alpha virt. eigenvalues -- 1.19306 1.22504 1.27339 1.34684 1.37622 Alpha virt. eigenvalues -- 1.39478 1.44970 1.47399 1.48269 1.50496 Alpha virt. eigenvalues -- 1.54730 1.59475 1.64917 1.67527 1.74532 Alpha virt. eigenvalues -- 1.75538 1.78453 1.81711 1.82938 1.85392 Alpha virt. eigenvalues -- 1.87938 1.89091 1.92571 1.93013 1.94773 Alpha virt. eigenvalues -- 1.97100 1.99900 2.01681 2.06081 2.06338 Alpha virt. eigenvalues -- 2.08581 2.10348 2.12185 2.13811 2.17976 Alpha virt. eigenvalues -- 2.20818 2.23545 2.23927 2.25796 2.30167 Alpha virt. eigenvalues -- 2.33588 2.33773 2.34693 2.40441 2.42387 Alpha virt. eigenvalues -- 2.44901 2.46942 2.51972 2.58322 2.59807 Alpha virt. eigenvalues -- 2.64930 2.67781 2.72017 2.76987 2.78857 Alpha virt. eigenvalues -- 2.84727 2.85790 3.07537 3.32151 4.13375 Alpha virt. eigenvalues -- 4.16049 4.16989 4.23455 4.27923 4.29654 Alpha virt. eigenvalues -- 4.39800 4.48366 4.56741 4.73330 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19033 -10.18784 -10.18316 -10.17986 -10.17725 1 1 C 1S 0.00030 0.02197 0.99278 0.00017 0.00050 2 2S 0.00002 0.00059 0.05044 -0.00014 -0.00020 3 2PX -0.00011 0.00002 -0.00010 0.00001 -0.00004 4 2PY 0.00004 -0.00002 -0.00004 -0.00001 0.00010 5 2PZ 0.00003 0.00001 0.00005 -0.00000 -0.00010 6 3S -0.00128 0.00770 -0.02242 0.00103 0.00022 7 3PX 0.00059 0.00093 0.00101 -0.00036 0.00030 8 3PY 0.00079 -0.00307 0.00200 -0.00019 -0.00038 9 3PZ -0.00001 -0.00027 0.00018 0.00003 0.00068 10 4XX -0.00007 -0.00040 -0.00895 0.00000 -0.00004 11 4YY -0.00008 -0.00051 -0.00890 -0.00003 0.00002 12 4ZZ -0.00004 -0.00036 -0.00875 -0.00006 -0.00007 13 4XY -0.00000 0.00014 0.00001 0.00002 -0.00000 14 4XZ 0.00005 0.00009 -0.00000 -0.00000 -0.00003 15 4YZ -0.00000 -0.00007 -0.00006 0.00000 -0.00001 16 2 C 1S -0.00010 0.00020 0.01211 0.00061 -0.00024 17 2S -0.00020 0.00007 0.00030 -0.00010 -0.00001 18 2PX -0.00005 -0.00007 -0.00017 0.00013 -0.00003 19 2PY 0.00000 0.00003 -0.00003 0.00001 -0.00001 20 2PZ 0.00004 -0.00001 0.00001 0.00000 -0.00002 21 3S 0.00209 -0.00296 0.00605 -0.00020 -0.00011 22 3PX 0.00101 -0.00127 0.00375 -0.00039 0.00018 23 3PY -0.00083 0.00143 -0.00012 -0.00037 0.00027 24 3PZ 0.00001 -0.00028 0.00005 -0.00003 -0.00010 25 4XX 0.00001 0.00000 -0.00049 -0.00005 0.00000 26 4YY -0.00003 0.00000 -0.00024 0.00009 0.00001 27 4ZZ -0.00008 -0.00002 -0.00028 -0.00009 -0.00000 28 4XY -0.00000 -0.00005 -0.00011 -0.00003 0.00001 29 4XZ -0.00000 -0.00005 0.00000 -0.00000 -0.00003 30 4YZ 0.00000 0.00007 -0.00003 -0.00002 -0.00001 31 3 C 1S 0.00001 -0.00016 0.00038 0.01570 0.00297 32 2S 0.00007 -0.00026 0.00004 0.00065 0.00010 33 2PX 0.00000 -0.00009 -0.00003 0.00023 -0.00004 34 2PY 0.00001 -0.00001 -0.00007 -0.00001 0.00001 35 2PZ 0.00000 0.00006 -0.00004 -0.00003 -0.00000 36 3S -0.00167 0.00466 -0.00202 0.00302 -0.00168 37 3PX -0.00131 0.00350 -0.00129 -0.00317 -0.00039 38 3PY -0.00025 -0.00048 0.00074 0.00034 0.00077 39 3PZ 0.00017 -0.00013 0.00009 0.00016 -0.00011 40 4XX -0.00003 -0.00002 -0.00001 -0.00057 0.00004 41 4YY -0.00000 0.00004 0.00007 -0.00031 0.00003 42 4ZZ 0.00001 -0.00009 -0.00002 -0.00027 -0.00003 43 4XY -0.00000 -0.00003 -0.00000 -0.00001 -0.00004 44 4XZ -0.00000 0.00000 0.00002 0.00002 -0.00001 45 4YZ -0.00001 -0.00002 -0.00002 0.00001 -0.00002 46 4 C 1S -0.00008 0.00029 -0.00016 0.00037 0.04036 47 2S -0.00026 0.00020 -0.00016 -0.00010 0.00132 48 2PX 0.00002 -0.00007 -0.00005 0.00011 -0.00039 49 2PY 0.00001 -0.00000 -0.00006 0.00004 -0.00008 50 2PZ 0.00003 0.00003 -0.00003 0.00001 0.00005 51 3S 0.00379 -0.00474 0.00227 -0.00024 0.00712 52 3PX 0.00172 -0.00007 0.00013 -0.00168 0.00238 53 3PY 0.00103 -0.00356 0.00103 0.00053 0.00184 54 3PZ -0.00056 0.00085 -0.00025 -0.00008 -0.00077 55 4XX 0.00007 0.00003 0.00001 -0.00003 -0.00072 56 4YY -0.00003 0.00001 -0.00003 0.00012 -0.00064 57 4ZZ -0.00008 0.00005 -0.00008 -0.00006 -0.00061 58 4XY 0.00002 -0.00001 -0.00003 -0.00005 0.00004 59 4XZ -0.00002 -0.00001 -0.00000 0.00002 -0.00000 60 4YZ -0.00004 -0.00001 0.00000 -0.00005 0.00001 61 5 C 1S 0.00033 0.01178 -0.00082 -0.00010 0.99191 62 2S 0.00002 0.00018 -0.00020 -0.00015 0.04964 63 2PX -0.00015 -0.00002 0.00000 0.00000 -0.00004 64 2PY -0.00006 -0.00013 -0.00012 -0.00001 0.00021 65 2PZ 0.00001 0.00007 -0.00002 -0.00001 -0.00004 66 3S -0.00257 0.00836 -0.00083 0.00176 -0.01682 67 3PX 0.00236 0.00050 0.00047 -0.00115 0.00180 68 3PY -0.00031 0.00488 -0.00011 -0.00000 -0.00231 69 3PZ -0.00019 -0.00131 0.00006 0.00023 0.00058 70 4XX -0.00008 -0.00019 -0.00005 0.00005 -0.00906 71 4YY 0.00002 -0.00037 0.00004 -0.00003 -0.00932 72 4ZZ -0.00002 -0.00034 -0.00008 -0.00006 -0.00945 73 4XY 0.00001 -0.00012 -0.00002 -0.00001 0.00002 74 4XZ 0.00007 0.00006 -0.00007 -0.00001 -0.00006 75 4YZ -0.00005 0.00011 0.00001 -0.00001 -0.00002 76 6 C 1S 0.03920 0.99218 -0.02227 0.00004 -0.01203 77 2S 0.00159 0.05089 -0.00150 0.00000 -0.00070 78 2PX -0.00002 -0.00005 0.00003 0.00002 0.00012 79 2PY -0.00007 -0.00004 -0.00011 0.00001 0.00017 80 2PZ -0.00002 0.00017 -0.00011 0.00001 -0.00006 81 3S 0.00555 -0.02721 0.00646 -0.00020 0.00387 82 3PX 0.00201 0.00112 -0.00164 0.00005 -0.00161 83 3PY 0.00061 0.00055 0.00235 -0.00022 -0.00188 84 3PZ 0.00105 -0.00259 0.00095 -0.00020 0.00064 85 4XX -0.00068 -0.00866 -0.00001 -0.00003 -0.00004 86 4YY -0.00050 -0.00864 -0.00016 0.00000 -0.00024 87 4ZZ -0.00049 -0.00847 0.00003 -0.00002 0.00005 88 4XY -0.00007 -0.00002 0.00009 -0.00000 -0.00007 89 4XZ -0.00008 0.00004 0.00001 0.00000 0.00006 90 4YZ -0.00001 0.00002 -0.00005 -0.00001 0.00013 91 7 C 1S 0.99242 -0.03947 0.00056 0.00004 0.00016 92 2S 0.05034 -0.00235 -0.00000 -0.00007 -0.00003 93 2PX -0.00003 -0.00006 0.00010 0.00001 0.00000 94 2PY -0.00017 0.00002 -0.00008 0.00002 0.00002 95 2PZ 0.00006 -0.00002 -0.00003 -0.00000 -0.00001 96 3S -0.02324 0.00641 -0.00058 0.00033 -0.00012 97 3PX 0.00064 -0.00272 0.00005 -0.00021 0.00009 98 3PY 0.00153 -0.00027 0.00044 -0.00007 0.00006 99 3PZ -0.00066 -0.00026 0.00065 0.00012 -0.00072 100 4XX -0.00866 0.00005 -0.00006 -0.00000 0.00004 101 4YY -0.00848 0.00017 -0.00001 -0.00003 0.00004 102 4ZZ -0.00860 0.00016 -0.00003 -0.00003 -0.00004 103 4XY 0.00005 -0.00001 0.00002 0.00000 0.00001 104 4XZ -0.00002 -0.00013 0.00003 -0.00000 0.00003 105 4YZ -0.00003 -0.00001 -0.00000 -0.00001 -0.00002 106 8 C 1S 0.00648 -0.00069 -0.00004 0.00002 -0.00117 107 2S 0.00001 -0.00032 0.00007 0.00001 -0.00021 108 2PX -0.00002 0.00017 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0.52488 180 2S 0.33946 181 26 H 1S 0.52372 182 2S 0.33057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.115085 0.326675 -0.013906 -0.041393 -0.028292 0.367759 2 C 0.326675 5.114911 0.660243 -0.034358 -0.057071 -0.025040 3 C -0.013906 0.660243 4.525357 0.460522 -0.017026 -0.027246 4 C -0.041393 -0.034358 0.460522 4.926683 0.617818 -0.027515 5 C -0.028292 -0.057071 -0.017026 0.617818 5.014762 0.375177 6 C 0.367759 -0.025040 -0.027246 -0.027515 0.375177 4.973021 7 C -0.036256 0.003270 0.000924 0.002281 -0.034220 0.366646 8 C -0.005807 -0.000071 0.000058 0.000337 -0.009349 -0.046119 9 H 0.000042 -0.000002 -0.000000 0.000006 0.000312 0.004665 10 H 0.001401 -0.000332 -0.000005 -0.000030 0.000363 -0.003805 11 H 0.000135 -0.000029 -0.000027 0.000140 0.007951 -0.009137 12 C 0.004181 -0.000139 -0.000015 0.000181 -0.003892 -0.041342 13 H -0.000130 0.000001 0.000000 0.000000 -0.000040 0.004299 14 H 0.000012 0.000007 -0.000006 0.000016 0.002116 -0.006725 15 H 0.000019 -0.000000 0.000001 -0.000024 -0.000313 -0.004081 16 H -0.005162 0.000339 -0.000052 -0.000093 0.004990 -0.046888 17 H -0.044286 0.004596 0.003040 -0.007240 -0.056066 0.363155 18 H 0.004682 0.000542 0.005181 -0.029023 0.350978 -0.056850 19 H -0.000318 0.009616 -0.058769 0.357108 -0.051660 0.006060 20 C 0.008489 -0.067086 0.351942 -0.079113 0.010009 -0.000066 21 H -0.000245 0.001346 -0.031200 -0.000115 0.000020 0.000036 22 H 0.000037 -0.003153 -0.026435 0.003507 -0.000206 0.000007 23 H -0.000136 -0.001769 -0.029719 0.000036 -0.000048 -0.000022 24 H -0.053464 0.346605 -0.030384 0.008425 0.000355 0.003512 25 H 0.356010 -0.026299 0.001829 0.000966 0.004321 -0.030136 26 H 0.353027 -0.042120 -0.009001 0.004185 -0.000218 -0.034601 7 8 9 10 11 12 1 C -0.036256 -0.005807 0.000042 0.001401 0.000135 0.004181 2 C 0.003270 -0.000071 -0.000002 -0.000332 -0.000029 -0.000139 3 C 0.000924 0.000058 -0.000000 -0.000005 -0.000027 -0.000015 4 C 0.002281 0.000337 0.000006 -0.000030 0.000140 0.000181 5 C -0.034220 -0.009349 0.000312 0.000363 0.007951 -0.003892 6 C 0.366646 -0.046119 0.004665 -0.003805 -0.009137 -0.041342 7 C 4.895051 0.376071 -0.029517 -0.030561 -0.032428 0.365504 8 C 0.376071 5.127830 0.364856 0.365289 0.368427 -0.056860 9 H -0.029517 0.364856 0.587806 -0.029919 -0.030636 -0.004398 10 H -0.030561 0.365289 -0.029919 0.576185 -0.029357 0.005141 11 H -0.032428 0.368427 -0.030636 -0.029357 0.576073 -0.005224 12 C 0.365504 -0.056860 -0.004398 0.005141 -0.005224 5.135791 13 H -0.027860 -0.003359 0.004154 -0.000048 -0.000213 0.365825 14 H -0.032843 -0.005131 -0.000198 -0.000020 0.004354 0.369328 15 H -0.030375 0.005174 -0.000007 -0.000175 -0.000003 0.365466 16 H 0.375331 -0.045822 -0.003389 -0.002904 0.005375 -0.046884 17 H -0.045820 0.005734 -0.000112 -0.000005 0.000154 -0.006861 18 H -0.004358 -0.001095 -0.000045 0.000115 0.001486 0.001861 19 H -0.000118 -0.000006 -0.000000 0.000001 0.000018 -0.000002 20 C 0.000004 0.000000 0.000000 -0.000000 -0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 23 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 24 H -0.000113 -0.000003 -0.000000 0.000006 0.000000 0.000002 25 H -0.002011 -0.000030 -0.000013 -0.000016 -0.000002 -0.000088 26 H -0.009253 0.002961 -0.000092 0.006608 0.000269 0.000143 13 14 15 16 17 18 1 C -0.000130 0.000012 0.000019 -0.005162 -0.044286 0.004682 2 C 0.000001 0.000007 -0.000000 0.000339 0.004596 0.000542 3 C 0.000000 -0.000006 0.000001 -0.000052 0.003040 0.005181 4 C 0.000000 0.000016 -0.000024 -0.000093 -0.007240 -0.029023 5 C -0.000040 0.002116 -0.000313 0.004990 -0.056066 0.350978 6 C 0.004299 -0.006725 -0.004081 -0.046888 0.363155 -0.056850 7 C -0.027860 -0.032843 -0.030375 0.375331 -0.045820 -0.004358 8 C -0.003359 -0.005131 0.005174 -0.045822 0.005734 -0.001095 9 H 0.004154 -0.000198 -0.000007 -0.003389 -0.000112 -0.000045 10 H -0.000048 -0.000020 -0.000175 -0.002904 -0.000005 0.000115 11 H -0.000213 0.004354 -0.000003 0.005375 0.000154 0.001486 12 C 0.365825 0.369328 0.365466 -0.046884 -0.006861 0.001861 13 H 0.583158 -0.030635 -0.029973 -0.003994 0.000090 -0.000139 14 H -0.030635 0.580063 -0.030385 0.005426 -0.000079 0.003681 15 H -0.029973 -0.030385 0.583559 -0.002990 0.006348 0.000044 16 H -0.003994 0.005426 -0.002990 0.645056 -0.001370 -0.000025 17 H 0.000090 -0.000079 0.006348 -0.001370 0.645806 0.001648 18 H -0.000139 0.003681 0.000044 -0.000025 0.001648 0.611451 19 H -0.000000 0.000006 -0.000000 0.000004 -0.000204 -0.008858 20 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000006 -0.000246 21 H -0.000000 0.000000 0.000000 0.000000 0.000004 -0.000011 22 H 0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000003 23 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000018 0.000005 24 H -0.000000 0.000000 0.000000 -0.000002 -0.000059 0.000015 25 H -0.000000 -0.000000 -0.000016 0.003835 -0.009377 -0.000148 26 H 0.000001 0.000000 0.000008 0.000253 0.007043 -0.000078 19 20 21 22 23 24 1 C -0.000318 0.008489 -0.000245 0.000037 -0.000136 -0.053464 2 C 0.009616 -0.067086 0.001346 -0.003153 -0.001769 0.346605 3 C -0.058769 0.351942 -0.031200 -0.026435 -0.029719 -0.030384 4 C 0.357108 -0.079113 -0.000115 0.003507 0.000036 0.008425 5 C -0.051660 0.010009 0.000020 -0.000206 -0.000048 0.000355 6 C 0.006060 -0.000066 0.000036 0.000007 -0.000022 0.003512 7 C -0.000118 0.000004 0.000000 0.000000 -0.000000 -0.000113 8 C -0.000006 0.000000 -0.000000 -0.000000 0.000000 -0.000003 9 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 H 0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000006 11 H 0.000018 -0.000000 0.000000 0.000000 -0.000000 0.000000 12 C -0.000002 -0.000000 0.000000 0.000000 0.000000 0.000002 13 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 14 H 0.000006 -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 0.000004 -0.000000 0.000000 0.000000 -0.000000 -0.000002 17 H -0.000204 -0.000006 0.000004 -0.000001 -0.000018 -0.000059 18 H -0.008858 -0.000246 -0.000011 0.000003 0.000005 0.000015 19 H 0.641278 -0.013610 0.005001 0.000086 0.001317 -0.000222 20 C -0.013610 5.253460 0.358244 0.361557 0.356660 -0.015268 21 H 0.005001 0.358244 0.580501 -0.028978 -0.032564 0.000128 22 H 0.000086 0.361557 -0.028978 0.564984 -0.027620 0.006997 23 H 0.001317 0.356660 -0.032564 -0.027620 0.580065 0.000558 24 H -0.000222 -0.015268 0.000128 0.006997 0.000558 0.622375 25 H 0.000017 -0.000161 -0.000000 -0.000015 0.000012 -0.003373 26 H 0.000022 -0.000204 0.000038 0.000008 -0.000014 0.001909 25 26 1 C 0.356010 0.353027 2 C -0.026299 -0.042120 3 C 0.001829 -0.009001 4 C 0.000966 0.004185 5 C 0.004321 -0.000218 6 C -0.030136 -0.034601 7 C -0.002011 -0.009253 8 C -0.000030 0.002961 9 H -0.000013 -0.000092 10 H -0.000016 0.006608 11 H -0.000002 0.000269 12 C -0.000088 0.000143 13 H -0.000000 0.000001 14 H -0.000000 0.000000 15 H -0.000016 0.000008 16 H 0.003835 0.000253 17 H -0.009377 0.007043 18 H -0.000148 -0.000078 19 H 0.000017 0.000022 20 C -0.000161 -0.000204 21 H -0.000000 0.000038 22 H -0.000015 0.000008 23 H 0.000012 -0.000014 24 H -0.003373 0.001909 25 H 0.604869 -0.035834 26 H -0.035834 0.609228 Mulliken charges: 1 1 C -0.308160 2 C -0.210683 3 C 0.234694 4 C -0.163307 5 C -0.130771 6 C -0.104767 7 C -0.069347 8 C -0.443086 9 H 0.136489 10 H 0.142067 11 H 0.142675 12 C -0.447719 13 H 0.138864 14 H 0.141012 15 H 0.137725 16 H 0.118966 17 H 0.133885 18 H 0.119185 19 H 0.113234 20 C -0.524604 21 H 0.147794 22 H 0.149220 23 H 0.153258 24 H 0.112001 25 H 0.135661 26 H 0.145713 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026786 2 C -0.098682 3 C 0.234694 4 C -0.050073 5 C -0.011586 6 C 0.029118 7 C 0.049619 8 C -0.021854 12 C -0.030119 20 C -0.074331 Electronic spatial extent (au): = 1856.9137 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1935 Y= 0.1377 Z= -0.0737 Tot= 0.2486 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.7213 YY= -61.5708 ZZ= -64.7379 XY= 0.3442 XZ= -0.4610 YZ= -0.6947 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9554 YY= 1.1059 ZZ= -2.0612 XY= 0.3442 XZ= -0.4610 YZ= -0.6947 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9999 YYY= -0.4673 ZZZ= -1.8668 XYY= -2.5875 XXY= 0.6768 XXZ= 1.5644 XZZ= 0.8736 YZZ= 0.9774 YYZ= 1.1115 XYZ= 0.1433 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1904.0527 YYYY= -388.8609 ZZZZ= -262.5334 XXXY= 4.5989 XXXZ= 3.7179 YYYX= -3.1441 YYYZ= -6.6542 ZZZX= -4.6751 ZZZY= 0.7665 XXYY= -380.9952 XXZZ= -368.6352 YYZZ= -110.6311 XXYZ= -2.7478 YYXZ= -0.3373 ZZXY= 4.2103 N-N= 5.305376427298D+02 E-N=-1.963973870119D+03 KE= 3.867890607403D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.190325 15.889068 2 O -10.187835 15.888522 3 O -10.183161 15.885597 4 O -10.179864 15.883192 5 O -10.177251 15.880260 6 O -10.176626 15.884047 7 O -10.174831 15.883906 8 O -10.173040 15.874474 9 O -10.172031 15.882500 10 O -10.167082 15.877808 11 O -0.851015 1.440900 12 O -0.800268 1.397188 13 O -0.742582 1.398984 14 O -0.733029 1.551612 15 O -0.674263 1.338755 16 O -0.672048 1.424150 17 O -0.604218 1.434066 18 O -0.598010 1.393419 19 O -0.548433 1.306768 20 O -0.485674 1.020342 21 O -0.475803 1.023049 22 O -0.450162 1.157982 23 O -0.436091 1.118831 24 O -0.419811 1.105911 25 O -0.413509 1.073101 26 O -0.409172 0.977130 27 O -0.393609 1.203975 28 O -0.388941 1.064161 29 O -0.378770 0.996656 30 O -0.365303 1.183052 31 O -0.356425 1.162580 32 O -0.351310 1.246005 33 O -0.334482 1.215108 34 O -0.323493 1.238373 35 O -0.308220 1.321465 36 O -0.299762 1.331910 37 O -0.295234 1.236203 38 O -0.192220 1.203479 39 V -0.021760 1.302051 40 V 0.079046 1.000722 41 V 0.095897 1.048933 42 V 0.112801 0.946804 43 V 0.114646 1.049749 44 V 0.124940 1.003173 45 V 0.130646 1.048185 46 V 0.143150 0.951242 47 V 0.151520 1.054769 48 V 0.158120 1.109955 49 V 0.161937 1.065120 50 V 0.168008 1.056662 51 V 0.183063 1.118068 52 V 0.189730 1.173068 53 V 0.194126 1.095728 54 V 0.208350 1.400377 55 V 0.212798 1.162974 56 V 0.219895 1.279013 57 V 0.239412 1.451872 58 V 0.246163 1.471861 59 V 0.261386 1.640723 60 V 0.271230 1.477533 61 V 0.291155 1.561229 62 V 0.304347 1.667446 63 V 0.315280 1.555004 64 V 0.382831 1.658409 65 V 0.437845 1.529255 66 V 0.468888 1.702540 67 V 0.496177 1.779050 68 V 0.516208 1.878889 69 V 0.528118 1.962012 70 V 0.533542 1.818229 71 V 0.539744 1.830795 72 V 0.558165 1.948599 73 V 0.568300 2.015711 74 V 0.578775 2.096266 75 V 0.605689 2.014181 76 V 0.611272 2.167901 77 V 0.627588 2.214340 78 V 0.638895 2.313237 79 V 0.645340 2.303671 80 V 0.657710 2.381287 81 V 0.691024 2.201483 82 V 0.710953 2.517466 83 V 0.719013 2.383806 84 V 0.737378 2.244200 85 V 0.750380 2.405873 86 V 0.761269 2.488575 87 V 0.768361 2.426150 88 V 0.775639 2.429284 89 V 0.802402 2.360199 90 V 0.811877 2.341983 91 V 0.821074 2.448433 92 V 0.845994 2.652438 93 V 0.848949 2.656925 94 V 0.870389 2.575999 95 V 0.874943 2.582473 96 V 0.882169 2.481194 97 V 0.890409 2.512129 98 V 0.903351 2.447877 99 V 0.909189 2.391708 100 V 0.913295 2.479833 101 V 0.923136 2.543476 102 V 0.936069 2.530708 103 V 0.948390 2.580834 104 V 0.952568 2.600956 105 V 0.960069 2.581246 106 V 0.979267 2.566458 107 V 0.998386 2.626157 108 V 1.027523 2.411631 109 V 1.030148 2.170961 110 V 1.078808 2.595803 111 V 1.126164 2.438819 112 V 1.139584 2.448381 113 V 1.187197 2.358376 114 V 1.193064 2.286367 115 V 1.225036 2.353690 116 V 1.273387 2.347607 117 V 1.346835 2.460531 118 V 1.376221 2.463078 119 V 1.394779 2.582980 120 V 1.449703 2.597744 121 V 1.473993 2.633396 122 V 1.482693 2.634566 123 V 1.504958 2.616243 124 V 1.547304 2.726990 125 V 1.594749 2.752123 126 V 1.649167 2.744423 127 V 1.675268 2.862218 128 V 1.745324 2.974009 129 V 1.755379 3.110154 130 V 1.784534 3.045079 131 V 1.817115 3.135643 132 V 1.829381 3.111521 133 V 1.853918 3.155469 134 V 1.879380 3.198276 135 V 1.890913 3.146924 136 V 1.925708 3.164038 137 V 1.930131 3.156447 138 V 1.947731 3.256013 139 V 1.970999 3.246457 140 V 1.999002 3.397896 141 V 2.016814 3.449815 142 V 2.060815 3.441327 143 V 2.063384 3.334448 144 V 2.085807 3.400482 145 V 2.103484 3.357940 146 V 2.121852 3.585031 147 V 2.138115 3.419604 148 V 2.179759 3.480343 149 V 2.208182 3.494270 150 V 2.235451 3.593748 151 V 2.239273 3.619787 152 V 2.257959 3.626445 153 V 2.301668 3.695123 154 V 2.335883 3.746299 155 V 2.337729 3.727425 156 V 2.346931 3.711355 157 V 2.404414 3.759374 158 V 2.423871 3.811833 159 V 2.449013 3.793337 160 V 2.469422 3.923841 161 V 2.519717 3.936346 162 V 2.583221 4.160127 163 V 2.598070 4.038488 164 V 2.649297 4.029521 165 V 2.677812 4.320261 166 V 2.720170 4.378905 167 V 2.769872 4.409517 168 V 2.788573 4.467307 169 V 2.847271 4.526423 170 V 2.857897 4.451876 171 V 3.075366 5.007541 172 V 3.321508 5.169831 173 V 4.133747 10.172785 174 V 4.160489 10.246102 175 V 4.169890 10.260399 176 V 4.234553 10.261148 177 V 4.279227 10.232482 178 V 4.296541 10.286329 179 V 4.398000 10.291617 180 V 4.483663 10.462370 181 V 4.567411 10.360663 182 V 4.733300 10.638476 Total kinetic energy from orbitals= 3.867890607403D+02 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C10H16\AVANAARTSEN\12-Apr-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=FULL Geom=Connectivity\\C10H16\\ 0,1\C\C,1,1.50529329\C,2,1.344303719,1,123.0187596\C,3,1.344334634,2,1 19.741877,1,-4.55556118,0\C,4,1.341380074,3,122.9501312,2,-8.0548176,0 \C,1,1.535944949,2,111.7527982,3,27.21745068,0\C,6,1.545803917,1,112.6 282037,2,-163.9076197,0\C,7,1.538946406,6,113.3696757,1,74.62001064,0\ H,8,1.114312304,7,110.9200414,6,-176.6004255,0\H,8,1.112866038,7,112.2 235044,6,-57.2694012,0\H,8,1.113279297,7,111.7506322,6,63.81391103,0\C ,7,1.540530797,6,111.8341408,1,-160.6531353,0\H,12,1.114427409,7,111.1 039184,6,175.481369,0\H,12,1.1131824,7,111.8807888,6,-64.63467645,0\H, 12,1.114346987,7,111.4997714,6,56.1691588,0\H,7,1.118329277,6,107.2532 125,1,-44.2470354,0\H,6,1.11730032,1,106.9441466,2,78.0990555,0\H,5,1. 102732005,6,118.3509165,1,-160.0939003,0\H,4,1.103356902,5,118.1708885 ,6,173.2499223,0\C,3,1.512363076,4,119.6916616,5,175.2997047,0\H,20,1. 114056532,3,111.1784201,4,42.62819361,0\H,20,1.113791173,3,112.6179291 ,4,162.4642307,0\H,20,1.113844903,3,109.8169185,4,-77.32228147,0\H,2,1 .103365362,1,116.7678194,6,-160.3340293,0\H,1,1.115856601,2,110.039753 9,3,149.2911189,0\H,1,1.113499754,2,106.3718931,3,-94.72174084,0\\Vers ion=ES64L-G16RevB.01\State=1-A\HF=-390.6608877\RMSD=3.159e-09\Dipole=- 0.0437667,-0.0229373,-0.0844262\Quadrupole=0.8009503,-1.5839164,0.7829 661,-0.0675996,0.349295,0.4538786\PG=C01 [X(C10H16)]\\@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 3 minutes 35.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 34.9 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 22:05:38 2019.