Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610707/Gau-1873.inp" -scrdir="/scratch/webmo-5066/610707/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1874. 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 1.50518 B2 1.34416 B3 1.34394 B4 1.34136 B5 1.53622 B6 1.54598 B7 1.5408 B8 1.11321 B9 1.11447 B10 1.11449 B11 1.5393 B12 1.11331 B13 1.11293 B14 1.11422 B15 1.11835 B16 1.11729 B17 1.10261 B18 1.10368 B19 1.5118 B20 1.114 B21 1.11379 B22 1.11402 B23 1.10367 B24 1.11327 B25 1.11586 A1 122.9672 A2 119.87363 A3 122.97458 A4 111.96836 A5 112.57608 A6 111.89813 A7 111.83764 A8 111.12928 A9 111.55993 A10 113.34173 A11 111.76265 A12 112.27711 A13 110.93515 A14 107.21266 A15 106.95143 A16 118.34842 A17 118.28148 A18 119.52004 A19 110.80993 A20 112.60383 A21 109.938 A22 116.72129 A23 106.13022 A24 110.07054 D1 5.08624 D2 7.33038 D3 -26.8709 D4 162.90691 D5 160.47349 D6 64.37061 D7 -175.90293 D8 -56.48415 D9 -74.83976 D10 -63.80805 D11 57.2605 D12 176.66069 D13 43.93946 D14 -79.13226 D15 160.73201 D16 -173.56865 D17 -175.27362 D18 47.96551 D19 167.82438 D20 -71.90839 D21 161.18047 D22 95.0984 D23 -149.07112 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 1.505176 3 6 0 1.127728 0.000000 2.236613 4 6 0 2.320986 0.103315 1.627005 5 6 0 2.451621 0.351732 0.315341 6 6 0 1.270846 0.643926 -0.574690 7 6 0 1.496158 0.287721 -2.062103 8 6 0 2.452117 1.279724 -2.752140 9 1 0 3.475876 1.239146 -2.316819 10 1 0 2.547803 1.055109 -3.839536 11 1 0 2.086016 2.328805 -2.665645 12 6 0 1.999430 -1.151295 -2.275159 13 1 0 3.002984 -1.309279 -1.819777 14 1 0 1.309035 -1.908380 -1.840654 15 1 0 2.090649 -1.384514 -3.360873 16 1 0 0.508901 0.383772 -2.578623 17 1 0 1.133185 1.750796 -0.509681 18 1 0 3.464577 0.458197 -0.106944 19 1 0 3.237239 0.004676 2.234344 20 6 0 1.070502 -0.174830 3.737180 21 1 0 1.730812 0.563387 4.247103 22 1 0 0.044348 -0.031964 4.145989 23 1 0 1.408258 -1.199858 4.013363 24 1 0 -0.976084 -0.138072 2.001441 25 1 0 -0.095038 -1.065213 -0.309290 26 1 0 -0.899066 0.538695 -0.382939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505176 0.000000 3 C 2.504837 1.344161 0.000000 4 C 2.836335 2.326476 1.343935 0.000000 5 C 2.496718 2.747703 2.359597 1.341357 0.000000 6 C 1.536216 2.521018 2.887655 2.498502 1.507237 7 C 2.563891 3.879014 4.324059 3.784688 2.563054 8 C 3.901903 5.076939 5.317834 4.536303 3.204780 9 H 4.357161 5.312706 5.270962 4.263524 2.960553 10 H 4.727218 6.014192 6.328465 5.553417 4.215092 11 H 4.108584 5.212537 5.511242 4.840957 3.595659 12 C 3.240301 4.428785 4.737239 4.111488 3.028904 13 H 3.747494 4.667702 4.656727 3.786932 2.760741 14 H 2.956940 4.068177 4.505429 4.134685 3.325947 15 H 4.193228 5.474132 5.846020 5.210146 4.081593 16 H 2.656230 4.133240 4.869983 4.587986 3.485717 17 H 2.146897 2.899835 3.256908 2.947964 2.091965 18 H 3.496381 3.848658 3.341118 2.107207 1.102606 19 H 3.933450 3.318347 2.109518 1.103680 2.102431 20 C 3.891407 2.481608 1.511800 2.468585 3.727430 21 H 4.620714 3.291090 2.173288 2.724864 4.002888 22 H 4.146349 2.641378 2.195552 3.398037 4.540490 23 H 4.419268 3.116705 2.162220 2.868107 4.143839 24 H 2.231047 1.103668 2.121412 3.327031 3.851234 25 H 1.113271 2.106181 3.018520 3.309361 2.980498 26 H 1.115865 2.159511 3.355613 3.820754 3.427777 6 7 8 9 10 6 C 0.000000 7 C 1.545977 0.000000 8 C 2.557524 1.540805 0.000000 9 H 2.872535 2.211193 1.113209 0.000000 10 H 3.529718 2.203205 1.114468 1.792723 0.000000 11 H 2.806317 2.208669 1.114487 1.800208 1.792644 12 C 2.577838 1.539300 2.518391 2.809953 2.759748 13 H 2.892326 2.208994 2.806367 2.639156 3.142761 14 H 2.849278 2.215156 3.507343 3.850825 3.783166 15 H 3.542521 2.199226 2.756697 3.145233 2.527818 16 H 2.159627 1.118345 2.146841 3.098895 2.489522 17 H 1.117290 2.163874 2.643882 3.002622 3.684164 18 H 2.250719 2.779637 2.949076 2.343834 3.889605 19 H 3.487981 4.644452 5.206457 4.721647 6.202480 20 C 4.393486 5.833250 6.792338 6.666038 7.816764 21 H 4.844351 6.319583 7.072681 6.825465 8.142665 22 H 4.924016 6.383600 7.423076 7.426910 8.439054 23 H 4.946580 6.255550 7.280797 7.091896 8.249331 24 H 3.506660 4.775528 6.029862 6.353271 6.925206 25 H 2.203913 2.726662 4.237245 4.700178 4.893159 26 H 2.180908 2.935928 4.170451 4.834319 4.908732 11 12 13 14 15 11 H 0.000000 12 C 3.503009 0.000000 13 H 3.846034 1.113306 0.000000 14 H 4.386120 1.112932 1.796892 0.000000 15 H 3.777843 1.114220 1.792482 1.787854 0.000000 16 H 2.505598 2.161065 3.108492 2.537474 2.498134 17 H 2.426966 3.505627 3.817926 3.897689 4.344674 18 H 3.456379 3.072178 2.504165 3.640440 3.983882 19 H 5.544077 4.817059 4.268167 4.897281 5.878007 20 C 6.949505 6.161543 5.991764 5.845880 7.272303 21 H 7.143455 6.749236 6.475518 6.583943 7.861622 22 H 7.492662 6.804880 6.780518 6.400020 7.897450 23 H 7.584192 6.316435 6.048194 5.897572 7.408044 24 H 6.102756 5.307505 5.639718 4.808061 6.301815 25 H 4.672126 2.873821 3.455268 2.242192 3.767139 26 H 4.162445 3.851992 4.550330 3.604001 4.637372 16 17 18 19 20 16 H 0.000000 17 H 2.557148 0.000000 18 H 3.853669 2.695997 0.000000 19 H 5.545466 3.873713 2.395619 0.000000 20 C 6.365280 4.663452 4.572702 2.643007 0.000000 21 H 6.936560 4.939037 4.687721 2.575399 1.113999 22 H 6.753447 5.102848 5.479567 3.721596 1.113789 23 H 6.838933 5.407398 4.894336 2.821521 1.114019 24 H 4.842983 3.784517 4.951797 4.222169 2.683775 25 H 2.759378 3.078732 3.877188 4.326524 4.304089 26 H 2.612929 2.369661 4.373103 4.923856 4.622087 21 22 23 24 25 21 H 0.000000 22 H 1.791319 0.000000 23 H 1.807680 1.800504 0.000000 24 H 3.586408 2.377314 3.295497 0.000000 25 H 5.171729 4.575647 4.578576 2.641082 0.000000 26 H 5.324861 4.661209 5.260587 2.479761 1.795664 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 0.186679 1.421660 -0.182902 2 6 0 1.660467 1.118830 -0.225295 3 6 0 2.161484 -0.109058 -0.006105 4 6 0 1.329710 -1.150892 0.163877 5 6 0 0.003141 -1.062571 -0.014040 6 6 0 -0.663428 0.188797 -0.525435 7 6 0 -2.137960 0.344378 -0.087720 8 6 0 -3.065214 -0.634111 -0.833936 9 1 0 -2.831471 -1.694557 -0.588879 10 1 0 -4.132520 -0.461476 -0.563576 11 1 0 -2.983867 -0.513447 -1.938881 12 6 0 -2.342196 0.196811 1.430817 13 1 0 -2.076763 -0.824494 1.785685 14 1 0 -1.732204 0.924569 2.011245 15 1 0 -3.406402 0.375134 1.708582 16 1 0 -2.462044 1.374929 -0.376909 17 1 0 -0.650736 0.083144 -1.637646 18 1 0 -0.611036 -1.969944 0.109252 19 1 0 1.756447 -2.131144 0.437939 20 6 0 3.653875 -0.320659 0.110225 21 1 0 3.975674 -1.205770 -0.484770 22 1 0 4.239979 0.551502 -0.259022 23 1 0 3.931373 -0.492006 1.175436 24 1 0 2.342251 1.982393 -0.311958 25 1 0 -0.023709 1.791013 0.846023 26 1 0 -0.054320 2.251040 -0.889444 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0470358 0.7357387 0.6875271 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 530.5826682093 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= 8.02D-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) = -390.661163329 A.U. after 14 cycles NFock= 14 Conv=0.35D-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 -- -10.19051 -10.18809 -10.18311 -10.17985 -10.17750 Alpha occ. eigenvalues -- -10.17677 -10.17487 -10.17284 -10.17182 -10.16715 Alpha occ. eigenvalues -- -0.85097 -0.80034 -0.74262 -0.73313 -0.67426 Alpha occ. eigenvalues -- -0.67209 -0.60421 -0.59820 -0.54853 -0.48572 Alpha occ. eigenvalues -- -0.47553 -0.45011 -0.43575 -0.42011 -0.41320 Alpha occ. eigenvalues -- -0.41002 -0.39366 -0.38865 -0.37870 -0.36558 Alpha occ. eigenvalues -- -0.35680 -0.35169 -0.33422 -0.32352 -0.30702 Alpha occ. eigenvalues -- -0.29956 -0.29639 -0.19231 Alpha virt. eigenvalues -- -0.02133 0.07863 0.10015 0.11021 0.11370 Alpha virt. eigenvalues -- 0.12423 0.13035 0.14259 0.15268 0.15570 Alpha virt. eigenvalues -- 0.16164 0.16805 0.18032 0.19016 0.20440 Alpha virt. eigenvalues -- 0.20645 0.21106 0.21899 0.23808 0.24594 Alpha virt. eigenvalues -- 0.25927 0.27180 0.29126 0.30292 0.31510 Alpha virt. eigenvalues -- 0.38135 0.43727 0.46830 0.49573 0.51569 Alpha virt. eigenvalues -- 0.52787 0.53230 0.54185 0.56179 0.56835 Alpha virt. eigenvalues -- 0.58286 0.61126 0.61453 0.62452 0.63359 Alpha virt. eigenvalues -- 0.65077 0.65859 0.69424 0.71274 0.71852 Alpha virt. eigenvalues -- 0.72581 0.74678 0.75804 0.76723 0.77770 Alpha virt. eigenvalues -- 0.80166 0.81171 0.81955 0.84508 0.85212 Alpha virt. eigenvalues -- 0.86765 0.87090 0.88836 0.88936 0.90317 Alpha virt. eigenvalues -- 0.90817 0.91677 0.92437 0.93650 0.94756 Alpha virt. eigenvalues -- 0.95163 0.95982 0.97895 0.99827 1.02545 Alpha virt. eigenvalues -- 1.03237 1.07894 1.12602 1.14389 1.18592 Alpha virt. eigenvalues -- 1.19374 1.22744 1.26930 1.34281 1.37406 Alpha virt. eigenvalues -- 1.41580 1.44875 1.46451 1.48382 1.49793 Alpha virt. eigenvalues -- 1.54802 1.59262 1.64904 1.67529 1.74566 Alpha virt. eigenvalues -- 1.75504 1.78423 1.81920 1.82983 1.85767 Alpha virt. eigenvalues -- 1.87712 1.88995 1.92138 1.93344 1.94523 Alpha virt. eigenvalues -- 1.97514 1.99626 2.01615 2.05901 2.06325 Alpha virt. eigenvalues -- 2.09547 2.10180 2.12064 2.15547 2.17966 Alpha virt. eigenvalues -- 2.20341 2.23278 2.23976 2.25620 2.28503 Alpha virt. eigenvalues -- 2.33146 2.33647 2.34806 2.40868 2.43194 Alpha virt. eigenvalues -- 2.44560 2.46956 2.51855 2.58382 2.59530 Alpha virt. eigenvalues -- 2.65488 2.67792 2.72041 2.76895 2.78627 Alpha virt. eigenvalues -- 2.84915 2.85593 3.07677 3.32334 4.13285 Alpha virt. eigenvalues -- 4.16133 4.17014 4.23414 4.27831 4.29662 Alpha virt. eigenvalues -- 4.39702 4.48436 4.56771 4.73444 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19051 -10.18809 -10.18311 -10.17985 -10.17750 1 1 C 1S 0.00030 0.02058 0.99281 0.00016 0.00052 2 2S 0.00001 0.00051 0.05043 -0.00013 -0.00018 3 2PX 0.00011 -0.00002 0.00010 -0.00001 0.00004 4 2PY 0.00004 -0.00002 -0.00004 -0.00000 0.00010 5 2PZ 0.00003 0.00001 0.00005 0.00002 -0.00010 6 3S -0.00126 0.00778 -0.02237 0.00089 0.00011 7 3PX -0.00057 -0.00092 -0.00100 0.00025 -0.00033 8 3PY 0.00076 -0.00310 0.00198 -0.00017 -0.00032 9 3PZ -0.00002 -0.00026 0.00015 -0.00013 0.00067 10 4XX -0.00007 -0.00039 -0.00895 0.00000 -0.00004 11 4YY -0.00008 -0.00050 -0.00891 -0.00003 0.00002 12 4ZZ -0.00004 -0.00035 -0.00875 -0.00006 -0.00007 13 4XY 0.00000 -0.00014 -0.00001 -0.00001 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 0.00018 0.01195 0.00055 -0.00026 17 2S -0.00019 0.00008 0.00029 -0.00011 -0.00002 18 2PX 0.00005 0.00007 0.00017 -0.00012 0.00003 19 2PY 0.00000 0.00003 -0.00002 0.00001 -0.00001 20 2PZ 0.00004 -0.00000 0.00001 -0.00003 -0.00002 21 3S 0.00202 -0.00299 0.00602 -0.00011 -0.00002 22 3PX -0.00100 0.00127 -0.00373 0.00023 -0.00024 23 3PY -0.00080 0.00143 -0.00013 -0.00035 0.00024 24 3PZ 0.00001 -0.00027 0.00003 0.00015 -0.00008 25 4XX 0.00001 0.00000 -0.00049 -0.00005 0.00000 26 4YY -0.00003 0.00001 -0.00024 0.00008 0.00001 27 4ZZ -0.00008 -0.00002 -0.00027 -0.00009 -0.00000 28 4XY 0.00000 0.00005 0.00011 0.00003 -0.00001 29 4XZ 0.00000 0.00005 -0.00000 0.00001 0.00002 30 4YZ 0.00000 0.00007 -0.00003 -0.00004 -0.00001 31 3 C 1S 0.00001 -0.00016 0.00038 0.01535 0.00268 32 2S 0.00007 -0.00026 0.00005 0.00064 0.00009 33 2PX -0.00000 0.00008 0.00004 -0.00023 0.00004 34 2PY 0.00001 -0.00001 -0.00007 -0.00001 0.00001 35 2PZ 0.00000 0.00006 -0.00003 0.00001 -0.00000 36 3S -0.00165 0.00470 -0.00211 0.00293 -0.00177 37 3PX 0.00130 -0.00346 0.00128 0.00330 0.00046 38 3PY -0.00022 -0.00049 0.00078 0.00040 0.00078 39 3PZ 0.00015 -0.00017 0.00005 -0.00004 -0.00012 40 4XX -0.00003 -0.00003 -0.00001 -0.00057 0.00004 41 4YY -0.00000 0.00004 0.00007 -0.00031 0.00003 42 4ZZ 0.00000 -0.00009 -0.00001 -0.00027 -0.00003 43 4XY -0.00000 0.00003 -0.00000 0.00001 0.00004 44 4XZ -0.00000 -0.00000 -0.00003 -0.00001 0.00001 45 4YZ -0.00001 -0.00002 -0.00001 0.00001 -0.00002 46 4 C 1S -0.00008 0.00029 -0.00016 0.00039 0.03965 47 2S -0.00025 0.00020 -0.00017 -0.00010 0.00127 48 2PX -0.00002 0.00007 0.00005 -0.00010 0.00039 49 2PY 0.00001 -0.00000 -0.00006 0.00003 -0.00008 50 2PZ 0.00003 0.00002 -0.00003 -0.00002 0.00006 51 3S 0.00379 -0.00475 0.00233 -0.00030 0.00725 52 3PX -0.00171 0.00005 -0.00008 0.00182 -0.00242 53 3PY 0.00104 -0.00357 0.00108 0.00069 0.00190 54 3PZ -0.00056 0.00082 -0.00023 0.00010 -0.00077 55 4XX 0.00007 0.00003 0.00000 -0.00002 -0.00072 56 4YY -0.00003 0.00001 -0.00003 0.00013 -0.00064 57 4ZZ -0.00008 0.00005 -0.00008 -0.00005 -0.00060 58 4XY -0.00002 0.00001 0.00003 0.00005 -0.00004 59 4XZ 0.00002 0.00001 0.00000 -0.00001 -0.00000 60 4YZ -0.00003 -0.00001 0.00000 -0.00004 0.00001 61 5 C 1S 0.00034 0.01177 -0.00082 -0.00014 0.99194 62 2S 0.00002 0.00017 -0.00019 -0.00017 0.04965 63 2PX 0.00015 0.00001 0.00000 -0.00001 0.00003 64 2PY -0.00006 -0.00013 -0.00012 -0.00001 0.00021 65 2PZ 0.00001 0.00007 -0.00003 0.00000 -0.00004 66 3S -0.00255 0.00837 -0.00087 0.00188 -0.01693 67 3PX -0.00237 -0.00049 -0.00047 0.00129 -0.00183 68 3PY -0.00032 0.00494 -0.00018 -0.00009 -0.00235 69 3PZ -0.00020 -0.00126 0.00007 0.00017 0.00053 70 4XX -0.00008 -0.00019 -0.00005 0.00005 -0.00906 71 4YY 0.00002 -0.00038 0.00004 -0.00003 -0.00932 72 4ZZ -0.00002 -0.00034 -0.00008 -0.00007 -0.00945 73 4XY -0.00001 0.00012 0.00002 0.00001 -0.00002 74 4XZ -0.00007 -0.00005 0.00007 0.00001 0.00007 75 4YZ -0.00005 0.00011 0.00002 -0.00001 -0.00002 76 6 C 1S 0.04023 0.99217 -0.02088 0.00004 -0.01203 77 2S 0.00164 0.05090 -0.00144 0.00000 -0.00071 78 2PX 0.00001 0.00005 -0.00003 -0.00002 -0.00013 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 0.00550 -0.02728 0.00647 -0.00019 0.00395 82 3PX -0.00199 -0.00115 0.00168 -0.00007 0.00166 83 3PY 0.00061 0.00057 0.00230 -0.00026 -0.00187 84 3PZ 0.00107 -0.00261 0.00098 -0.00006 0.00066 85 4XX -0.00069 -0.00866 -0.00002 -0.00003 -0.00004 86 4YY -0.00051 -0.00863 -0.00017 0.00000 -0.00025 87 4ZZ -0.00050 -0.00847 0.00002 -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 -0.00005 90 4YZ -0.00001 0.00002 -0.00006 -0.00001 0.00012 91 7 C 1S 0.99238 -0.04050 0.00053 0.00005 0.00016 92 2S 0.05033 -0.00241 -0.00001 -0.00007 -0.00003 93 2PX 0.00003 0.00006 -0.00011 -0.00002 -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 -0.02321 0.00646 -0.00057 0.00031 -0.00012 97 3PX -0.00063 0.00273 -0.00003 0.00018 -0.00010 98 3PY 0.00154 -0.00027 0.00045 -0.00010 0.00005 99 3PZ -0.00064 -0.00028 0.00063 0.00006 -0.00074 100 4XX -0.00866 0.00006 -0.00006 -0.00001 0.00004 101 4YY -0.00848 0.00018 -0.00001 -0.00003 0.00004 102 4ZZ -0.00861 0.00017 -0.00003 -0.00003 -0.00004 103 4XY -0.00005 0.00001 -0.00001 -0.00000 -0.00001 104 4XZ 0.00002 0.00013 -0.00003 -0.00000 -0.00004 105 4YZ -0.00003 -0.00001 -0.00000 -0.00000 -0.00001 106 8 C 1S 0.00725 -0.00075 -0.00022 -0.00004 -0.00049 107 2S 0.00006 -0.00025 -0.00020 0.00000 0.00001 108 2PX 0.00005 -0.00013 -0.00002 -0.00002 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0.004711 0.000550 0.005268 -0.029192 0.350909 -0.056914 19 H -0.000335 0.009522 -0.061147 0.358488 -0.051301 0.006087 20 C 0.008607 -0.066251 0.353758 -0.081611 0.009720 -0.000061 21 H -0.000170 0.001971 -0.030925 -0.001024 0.000174 -0.000007 22 H 0.000111 -0.002591 -0.026381 0.003490 -0.000187 -0.000006 23 H -0.000284 -0.002952 -0.029913 0.001270 -0.000198 0.000037 24 H -0.053908 0.347170 -0.030907 0.008445 0.000338 0.003521 25 H 0.351917 -0.042487 -0.008049 0.004535 -0.000599 -0.034576 26 H 0.356611 -0.026524 0.001593 0.000975 0.004274 -0.030026 7 8 9 10 11 12 1 C -0.036263 0.004143 0.000015 -0.000129 0.000017 -0.005795 2 C 0.003254 -0.000136 0.000007 0.000001 -0.000000 -0.000084 3 C 0.000949 -0.000015 -0.000006 0.000000 0.000001 0.000065 4 C 0.002114 0.000188 0.000019 -0.000000 -0.000023 0.000347 5 C -0.033927 -0.003882 0.002117 -0.000041 -0.000312 -0.009359 6 C 0.366391 -0.041258 -0.006751 0.004294 -0.004019 -0.046196 7 C 4.894912 0.365466 -0.032884 -0.027854 -0.030271 0.376046 8 C 0.365466 5.135703 0.369301 0.365847 0.365453 -0.056902 9 H -0.032884 0.369301 0.580099 -0.030768 -0.030327 -0.005085 10 H -0.027854 0.365847 -0.030768 0.583105 -0.029927 -0.003413 11 H -0.030271 0.365453 -0.030327 -0.029927 0.583328 0.005164 12 C 0.376046 -0.056902 -0.005085 -0.003413 0.005164 5.128053 13 H -0.032476 -0.005173 0.004340 -0.000216 -0.000003 0.368375 14 H -0.030505 0.005138 -0.000022 -0.000046 -0.000175 0.365242 15 H -0.029494 -0.004408 -0.000197 0.004175 -0.000006 0.364914 16 H 0.375470 -0.046740 0.005410 -0.003923 -0.003012 -0.045769 17 H -0.045853 -0.006782 -0.000073 0.000087 0.006299 0.005738 18 H -0.004195 0.001852 0.003688 -0.000139 0.000040 -0.001114 19 H -0.000119 -0.000002 0.000006 -0.000000 -0.000000 -0.000006 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 -0.000110 0.000002 0.000000 -0.000000 0.000000 -0.000004 25 H -0.009345 0.000155 0.000000 0.000000 0.000009 0.002966 26 H -0.001928 -0.000096 -0.000000 0.000000 -0.000017 -0.000019 13 14 15 16 17 18 1 C 0.000152 0.001429 0.000048 -0.005051 -0.043963 0.004711 2 C -0.000031 -0.000350 -0.000002 0.000350 0.003931 0.000550 3 C -0.000036 -0.000004 -0.000000 -0.000052 0.003028 0.005268 4 C 0.000159 -0.000024 0.000006 -0.000086 -0.006444 -0.029192 5 C 0.008011 0.000364 0.000315 0.004949 -0.056684 0.350909 6 C -0.009141 -0.003771 0.004655 -0.047181 0.364241 -0.056914 7 C -0.032476 -0.030505 -0.029494 0.375470 -0.045853 -0.004195 8 C -0.005173 0.005138 -0.004408 -0.046740 -0.006782 0.001852 9 H 0.004340 -0.000022 -0.000197 0.005410 -0.000073 0.003688 10 H -0.000216 -0.000046 0.004175 -0.003923 0.000087 -0.000139 11 H -0.000003 -0.000175 -0.000006 -0.003012 0.006299 0.000040 12 C 0.368375 0.365242 0.364914 -0.045769 0.005738 -0.001114 13 H 0.576254 -0.029381 -0.030717 0.005373 0.000154 0.001419 14 H -0.029381 0.576134 -0.029898 -0.002908 -0.000005 0.000114 15 H -0.030717 -0.029898 0.587697 -0.003364 -0.000113 -0.000046 16 H 0.005373 -0.002908 -0.003364 0.644630 -0.001335 -0.000030 17 H 0.000154 -0.000005 -0.000113 -0.001335 0.644616 0.001465 18 H 0.001419 0.000114 -0.000046 -0.000030 0.001465 0.611652 19 H 0.000021 0.000001 -0.000000 0.000004 -0.000197 -0.008889 20 C -0.000000 -0.000000 0.000000 -0.000000 -0.000003 -0.000252 21 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000015 -0.000000 22 H 0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000004 23 H 0.000000 0.000000 0.000000 0.000000 0.000003 -0.000002 24 H 0.000000 0.000006 -0.000000 -0.000002 -0.000081 0.000015 25 H 0.000264 0.006621 -0.000095 0.000297 0.006998 -0.000091 26 H -0.000002 -0.000017 -0.000012 0.003734 -0.009407 -0.000147 19 20 21 22 23 24 1 C -0.000335 0.008607 -0.000170 0.000111 -0.000284 -0.053908 2 C 0.009522 -0.066251 0.001971 -0.002591 -0.002952 0.347170 3 C -0.061147 0.353758 -0.030925 -0.026381 -0.029913 -0.030907 4 C 0.358488 -0.081611 -0.001024 0.003490 0.001270 0.008445 5 C -0.051301 0.009720 0.000174 -0.000187 -0.000198 0.000338 6 C 0.006087 -0.000061 -0.000007 -0.000006 0.000037 0.003521 7 C -0.000119 0.000004 -0.000000 -0.000000 0.000000 -0.000110 8 C -0.000002 -0.000000 0.000000 0.000000 -0.000000 0.000002 9 H 0.000006 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 11 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 12 C -0.000006 0.000000 -0.000000 0.000000 -0.000000 -0.000004 13 H 0.000021 -0.000000 -0.000000 0.000000 0.000000 0.000000 14 H 0.000001 -0.000000 -0.000000 0.000000 0.000000 0.000006 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 -0.000197 -0.000003 -0.000015 -0.000001 0.000003 -0.000081 18 H -0.008889 -0.000252 -0.000000 0.000004 -0.000002 0.000015 19 H 0.641828 -0.012960 0.003660 0.000097 0.002071 -0.000221 20 C -0.012960 5.253558 0.356109 0.361003 0.357941 -0.015061 21 H 0.003660 0.356109 0.586376 -0.028918 -0.033674 0.000253 22 H 0.000097 0.361003 -0.028918 0.564099 -0.026907 0.007017 23 H 0.002071 0.357941 -0.033674 -0.026907 0.578500 0.000332 24 H -0.000221 -0.015061 0.000253 0.007017 0.000332 0.622972 25 H 0.000025 -0.000275 -0.000009 -0.000008 0.000078 0.001814 26 H 0.000017 -0.000154 0.000007 -0.000004 -0.000003 -0.003294 25 26 1 C 0.351917 0.356611 2 C -0.042487 -0.026524 3 C -0.008049 0.001593 4 C 0.004535 0.000975 5 C -0.000599 0.004274 6 C -0.034576 -0.030026 7 C -0.009345 -0.001928 8 C 0.000155 -0.000096 9 H 0.000000 -0.000000 10 H 0.000000 0.000000 11 H 0.000009 -0.000017 12 C 0.002966 -0.000019 13 H 0.000264 -0.000002 14 H 0.006621 -0.000017 15 H -0.000095 -0.000012 16 H 0.000297 0.003734 17 H 0.006998 -0.009407 18 H -0.000091 -0.000147 19 H 0.000025 0.000017 20 C -0.000275 -0.000154 21 H -0.000009 0.000007 22 H -0.000008 -0.000004 23 H 0.000078 -0.000003 24 H 0.001814 -0.003294 25 H 0.610257 -0.035710 26 H -0.035710 0.604148 Mulliken charges: 1 1 C -0.309292 2 C -0.209207 3 C 0.233226 4 C -0.161542 5 C -0.131609 6 C -0.104589 7 C -0.069383 8 C -0.447854 9 H 0.141111 10 H 0.138947 11 H 0.137780 12 C -0.443162 13 H 0.142653 14 H 0.142056 15 H 0.136545 16 H 0.119236 17 H 0.134395 18 H 0.119325 19 H 0.113352 20 C -0.524074 21 H 0.146191 22 H 0.149181 23 H 0.153700 24 H 0.111703 25 H 0.145307 26 H 0.136004 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027981 2 C -0.097504 3 C 0.233226 4 C -0.048190 5 C -0.012284 6 C 0.029806 7 C 0.049853 8 C -0.030016 12 C -0.021909 20 C -0.075002 Electronic spatial extent (au): = 1855.3606 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2102 Y= 0.1410 Z= -0.0309 Tot= 0.2550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.7698 YY= -61.5634 ZZ= -64.7415 XY= -0.3086 XZ= 0.5440 YZ= -0.6705 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9218 YY= 1.1282 ZZ= -2.0499 XY= -0.3086 XZ= 0.5440 YZ= -0.6705 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7851 YYY= -0.8040 ZZZ= -1.1056 XYY= 2.5564 XXY= 0.7587 XXZ= 1.4952 XZZ= -0.9777 YZZ= 1.3264 YYZ= 0.5067 XYZ= -0.2340 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1901.7389 YYYY= -388.4141 ZZZZ= -262.6341 XXXY= -3.8204 XXXZ= -6.1635 YYYX= 1.9616 YYYZ= -5.7925 ZZZX= 7.6484 ZZZY= 0.5140 XXYY= -380.6988 XXZZ= -368.3632 YYZZ= -111.3328 XXYZ= -3.4626 YYXZ= -1.8541 ZZXY= -2.9862 N-N= 5.305826682093D+02 E-N=-1.964060856935D+03 KE= 3.867882767522D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.190511 15.889070 2 O -10.188087 15.888570 3 O -10.183114 15.885562 4 O -10.179850 15.883208 5 O -10.177498 15.880293 6 O -10.176765 15.884060 7 O -10.174870 15.883911 8 O -10.172842 15.874558 9 O -10.171819 15.882288 10 O -10.167150 15.877859 11 O -0.850969 1.441350 12 O -0.800337 1.397273 13 O -0.742623 1.398679 14 O -0.733130 1.551540 15 O -0.674261 1.340063 16 O -0.672094 1.422608 17 O -0.604210 1.434340 18 O -0.598198 1.394142 19 O -0.548526 1.307343 20 O -0.485721 1.019500 21 O -0.475528 1.021426 22 O -0.450111 1.157804 23 O -0.435746 1.130266 24 O -0.420107 1.100219 25 O -0.413198 1.088061 26 O -0.410020 0.953866 27 O -0.393657 1.206497 28 O -0.388649 1.064052 29 O -0.378703 0.997054 30 O -0.365582 1.184593 31 O -0.356799 1.168190 32 O -0.351690 1.234587 33 O -0.334224 1.215299 34 O -0.323525 1.240946 35 O -0.307018 1.342960 36 O -0.299563 1.356279 37 O -0.296386 1.193527 38 O -0.192311 1.202296 39 V -0.021330 1.305256 40 V 0.078633 0.995061 41 V 0.100155 1.067361 42 V 0.110208 1.041691 43 V 0.113699 0.959491 44 V 0.124235 0.994857 45 V 0.130351 1.050962 46 V 0.142591 0.944611 47 V 0.152684 1.093751 48 V 0.155698 1.034009 49 V 0.161636 1.056914 50 V 0.168051 1.066397 51 V 0.180324 1.116131 52 V 0.190161 1.102743 53 V 0.204404 1.252973 54 V 0.206449 1.349168 55 V 0.211064 1.144629 56 V 0.218986 1.297445 57 V 0.238078 1.427028 58 V 0.245941 1.480606 59 V 0.259265 1.649593 60 V 0.271796 1.467420 61 V 0.291263 1.553489 62 V 0.302915 1.671438 63 V 0.315098 1.552551 64 V 0.381350 1.637664 65 V 0.437273 1.547164 66 V 0.468304 1.716194 67 V 0.495727 1.776407 68 V 0.515691 1.894694 69 V 0.527874 1.971871 70 V 0.532300 1.838938 71 V 0.541851 1.825838 72 V 0.561792 1.969154 73 V 0.568354 2.000195 74 V 0.582857 2.115677 75 V 0.611255 2.012976 76 V 0.614528 2.236809 77 V 0.624524 2.080635 78 V 0.633589 2.216567 79 V 0.650766 2.437886 80 V 0.658590 2.417558 81 V 0.694241 2.186344 82 V 0.712743 2.470061 83 V 0.718521 2.389618 84 V 0.725807 2.206754 85 V 0.746776 2.409283 86 V 0.758037 2.333334 87 V 0.767230 2.556368 88 V 0.777703 2.457426 89 V 0.801655 2.266874 90 V 0.811711 2.431997 91 V 0.819552 2.452095 92 V 0.845085 2.692747 93 V 0.852119 2.625759 94 V 0.867651 2.583799 95 V 0.870896 2.553594 96 V 0.888358 2.472220 97 V 0.889357 2.568649 98 V 0.903172 2.439166 99 V 0.908174 2.379064 100 V 0.916767 2.506134 101 V 0.924374 2.537038 102 V 0.936503 2.515326 103 V 0.947560 2.577375 104 V 0.951629 2.605738 105 V 0.959816 2.580145 106 V 0.978949 2.555610 107 V 0.998274 2.626113 108 V 1.025454 2.166846 109 V 1.032372 2.417184 110 V 1.078942 2.612556 111 V 1.126021 2.399961 112 V 1.143888 2.461630 113 V 1.185918 2.333277 114 V 1.193738 2.346389 115 V 1.227443 2.385991 116 V 1.269300 2.321276 117 V 1.342808 2.451742 118 V 1.374061 2.456787 119 V 1.415802 2.572742 120 V 1.448752 2.609324 121 V 1.464507 2.656401 122 V 1.483822 2.606613 123 V 1.497926 2.621287 124 V 1.548021 2.726985 125 V 1.592622 2.746833 126 V 1.649037 2.743509 127 V 1.675285 2.861948 128 V 1.745665 2.975870 129 V 1.755038 3.111548 130 V 1.784230 3.041100 131 V 1.819197 3.134707 132 V 1.829833 3.120126 133 V 1.857673 3.171612 134 V 1.877121 3.183458 135 V 1.889952 3.170079 136 V 1.921379 3.127467 137 V 1.933444 3.161630 138 V 1.945225 3.233134 139 V 1.975143 3.277839 140 V 1.996257 3.402378 141 V 2.016150 3.432548 142 V 2.059006 3.457168 143 V 2.063250 3.320357 144 V 2.095468 3.371020 145 V 2.101796 3.394652 146 V 2.120644 3.581286 147 V 2.155469 3.433946 148 V 2.179656 3.502987 149 V 2.203412 3.468805 150 V 2.232783 3.600930 151 V 2.239760 3.614346 152 V 2.256196 3.610953 153 V 2.285029 3.664395 154 V 2.331459 3.755736 155 V 2.336473 3.718173 156 V 2.348056 3.732667 157 V 2.408683 3.765652 158 V 2.431936 3.856093 159 V 2.445595 3.758905 160 V 2.469556 3.919299 161 V 2.518548 3.935609 162 V 2.583817 4.151390 163 V 2.595299 4.043813 164 V 2.654878 4.037360 165 V 2.677915 4.319813 166 V 2.720408 4.376614 167 V 2.768950 4.417137 168 V 2.786267 4.463086 169 V 2.849152 4.522118 170 V 2.855930 4.451955 171 V 3.076767 5.008878 172 V 3.323341 5.173311 173 V 4.132850 10.171431 174 V 4.161327 10.243725 175 V 4.170144 10.264058 176 V 4.234144 10.263700 177 V 4.278309 10.229005 178 V 4.296615 10.288659 179 V 4.397017 10.289229 180 V 4.484359 10.463414 181 V 4.567709 10.361666 182 V 4.734439 10.639748 Total kinetic energy from orbitals= 3.867882767522D+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,1,1.505176137\C,2,1.344161453,1,122.967201\C,3,1.343935017,2,1 19.8736274,1,5.08623598,0\C,4,1.341357182,3,122.974576,2,7.33038051,0\ C,1,1.536215997,2,111.9683571,3,-26.87089501,0\C,6,1.545976563,1,112.5 760758,2,162.9069118,0\C,7,1.540804671,6,111.8981346,1,160.4734911,0\H ,8,1.113209238,7,111.8376376,6,64.37061365,0\H,8,1.114467945,7,111.129 2762,6,-175.9029283,0\H,8,1.1144872,7,111.5599311,6,-56.4841533,0\C,7, 1.539299943,6,113.3417277,1,-74.83976346,0\H,12,1.113306421,7,111.7626 519,6,-63.80805429,0\H,12,1.112932018,7,112.2771065,6,57.26050021,0\H, 12,1.114220223,7,110.9351493,6,176.6606872,0\H,7,1.118345242,6,107.212 6583,1,43.93945873,0\H,6,1.117290359,1,106.9514283,2,-79.132258,0\H,5, 1.102605776,6,118.3484224,1,160.7320072,0\H,4,1.103680107,5,118.281482 7,6,-173.5686535,0\C,3,1.511799864,4,119.5200362,5,-175.2736176,0\H,20 ,1.113999427,3,110.8099259,4,47.96550586,0\H,20,1.113789247,3,112.6038 326,4,167.8243816,0\H,20,1.114019122,3,109.9380036,4,-71.9083861,0\H,2 ,1.103667539,1,116.7212897,6,161.1804716,0\H,1,1.11327073,2,106.130221 4,3,95.09840146,0\H,1,1.115864631,2,110.0705359,3,-149.0711166,0\\Vers ion=ES64L-G16RevB.01\State=1-A\HF=-390.6611633\RMSD=3.519e-09\Dipole=- 0.0399531,0.0063977,-0.0917889\Quadrupole=0.812811,-1.5650047,0.752193 7,0.0886937,0.3435181,-0.4989756\PG=C01 [X(C10H16)]\\@ EVANS BOLDLY PUT 50 ATM. OF ETHYLENE IN A CELL WITH 25 ATM. OF OXYGEN. THE APPARATUS SUBSEQUENTLY BLEW UP, BUT LUCKILY NOT BEFORE HE OBTAINED THE SPECTRA SHOWN IN FIGURE 8. A.J.MERER AND R.S.MULLIKEN, CHEM.REV. 69, 645 (1969) Job cpu time: 0 days 0 hours 3 minutes 35.5 seconds. Elapsed time: 0 days 0 hours 3 minutes 35.6 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 22:04:32 2019.