Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610685/Gau-926.inp" -scrdir="/scratch/webmo-5066/610685/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 927. 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,NBORead) 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=1,40=2/1,7; 99/5=1,9=1/99; ------ C12H18 ------ 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 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 C 5 B8 6 A7 1 D6 0 C 4 B9 3 A8 2 D7 0 C 10 B10 4 A9 3 D8 0 C 11 B11 10 A10 4 D9 0 C 12 B12 11 A11 10 D10 0 C 9 B13 5 A12 6 D11 0 H 14 B14 9 A13 5 D12 0 H 14 B15 9 A14 5 D13 0 H 13 B16 14 A15 9 D14 0 H 13 B17 14 A16 9 D15 0 H 12 B18 13 A17 14 D16 0 H 12 B19 13 A18 14 D17 0 H 11 B20 12 A19 13 D18 0 H 11 B21 12 A20 13 D19 0 H 10 B22 4 A21 3 D20 0 H 4 B23 3 A22 2 D21 0 H 3 B24 2 A23 1 D22 0 H 3 B25 2 A24 1 D23 0 H 2 B26 1 A25 6 D24 0 H 2 B27 1 A26 6 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.54341 B2 1.54206 B3 1.5297 B4 1.51412 B5 1.53791 B6 1.11499 B7 1.11468 B8 1.33115 B9 1.58375 B10 1.52833 B11 1.54622 B12 1.54727 B13 1.48689 B14 1.11484 B15 1.11494 B16 1.11644 B17 1.11705 B18 1.11661 B19 1.11652 B20 1.1146 B21 1.11538 B22 1.11626 B23 1.11646 B24 1.11542 B25 1.11262 B26 1.11594 B27 1.11666 B28 1.11649 B29 1.11648 A1 111.96175 A2 109.90163 A3 108.18387 A4 111.77821 A5 111.94322 A6 110.09887 A7 136.73563 A8 120.96884 A9 123.01501 A10 110.42171 A11 115.06782 A12 135.93851 A13 109.26502 A14 110.47632 A15 110.2721 A16 107.8327 A17 109.319 A18 108.31875 A19 107.57067 A20 111.43639 A21 113.81966 A22 113.94427 A23 111.142 A24 107.76847 A25 109.53188 A26 109.35704 A27 108.76276 A28 110.3162 D1 60.59342 D2 -47.7729 D3 -61.0151 D4 168.98494 D5 -69.93107 D6 116.54698 D7 -143.2215 D8 5.2346 D9 154.08828 D10 -28.74485 D11 -4.92934 D12 -51.90998 D13 68.29723 D14 177.15491 D15 -67.38879 D16 90.58381 D17 -154.42128 D18 91.57258 D19 -151.51887 D20 -139.71277 D21 74.51233 D22 -178.33477 D23 -61.56369 D24 60.74767 D25 177.66103 D26 59.74557 D27 176.75168 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 1.543411 3 6 0 1.430160 0.000000 2.120122 4 6 0 2.177215 1.253024 1.659881 5 6 0 1.972373 1.403750 0.167277 6 6 0 0.692048 1.249264 -0.570586 7 1 0 0.869883 1.162502 -1.667875 8 1 0 0.068916 2.153454 -0.379133 9 6 0 3.270290 1.374736 -0.126878 10 6 0 3.720630 1.198813 1.308876 11 6 0 4.525481 -0.100300 1.291257 12 6 0 5.736403 0.028126 0.338384 13 6 0 5.540160 1.008235 -0.842689 14 6 0 4.085632 1.083838 -1.335772 15 1 0 3.775323 0.101104 -1.760998 16 1 0 3.941220 1.878710 -2.104161 17 1 0 6.221009 0.740136 -1.685895 18 1 0 5.843114 2.031518 -0.512667 19 1 0 5.983733 -0.985338 -0.059788 20 1 0 6.630919 0.355285 0.920978 21 1 0 3.893314 -0.940175 0.920698 22 1 0 4.847022 -0.367409 2.325340 23 1 0 4.295796 2.085987 1.666850 24 1 0 1.857555 2.187798 2.179969 25 1 0 1.414366 -0.030232 3.235017 26 1 0 1.933751 -0.931708 1.779182 27 1 0 -0.553630 0.894211 1.916504 28 1 0 -0.547708 -0.899976 1.913532 29 1 0 0.532640 -0.913171 -0.359120 30 1 0 -1.045340 -0.059328 -0.387642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543411 0.000000 3 C 2.557396 1.542062 0.000000 4 C 3.010903 2.514736 1.529700 0.000000 5 C 2.426674 2.784692 2.465383 1.514116 0.000000 6 C 1.537907 2.551191 3.057022 2.679687 1.485779 7 H 2.211315 3.524267 4.001780 3.576489 2.154406 8 H 2.187660 2.887609 3.568841 3.068106 2.117491 9 C 3.549760 3.921041 3.213252 2.098127 1.331149 10 C 4.122305 3.916024 2.709525 1.583753 2.098011 11 C 4.707163 4.533610 3.205946 2.735273 3.169205 12 C 5.746443 5.861672 4.660376 3.989304 4.011177 13 C 5.693859 6.115830 5.165935 4.199068 3.729017 14 C 4.432988 5.114371 4.491041 3.555928 2.612923 15 H 4.167062 5.018207 4.535759 3.947567 2.943766 16 H 4.846675 5.689248 5.261135 4.203714 3.043251 17 H 6.487758 7.048204 6.163263 5.273476 4.682472 18 H 6.207404 6.518934 5.525650 4.331840 3.979831 19 H 6.064613 6.272655 5.143727 4.738893 4.674432 20 H 6.703993 6.669538 5.349025 4.602977 4.834191 21 H 4.109685 4.053344 2.896494 2.881234 3.122762 22 H 5.388489 4.923416 3.442681 3.193197 4.007225 23 H 5.058022 4.777074 3.573327 2.276458 2.848238 24 H 3.604058 2.939758 2.229957 1.116457 2.163064 25 H 3.530819 2.205194 1.115417 2.170193 3.432012 26 H 2.788003 2.159412 1.112620 2.201491 2.837974 27 H 2.186116 1.115938 2.185520 2.766246 3.114501 28 H 2.184386 1.116660 2.182795 3.482090 3.835018 29 H 1.116492 2.176513 2.790352 3.387240 2.778137 30 H 1.116477 2.196638 3.524273 4.037261 3.399282 6 7 8 9 10 6 C 0.000000 7 H 1.114987 0.000000 8 H 1.114678 1.812289 0.000000 9 C 2.619151 2.860362 3.304365 0.000000 10 C 3.564720 4.121786 4.134698 1.514974 0.000000 11 C 4.470234 4.869756 5.265983 2.400488 1.528329 12 C 5.269053 5.384691 6.095265 2.848077 2.525016 13 C 4.861720 4.745126 5.609003 2.408114 2.824223 14 C 3.482713 3.233810 4.265354 1.486886 2.672192 15 H 3.498848 3.094644 4.456360 2.132497 3.260688 16 H 3.647626 3.183774 4.248052 2.147972 3.487082 17 H 5.663262 5.367800 6.446189 3.397057 3.928223 18 H 5.210447 5.179065 5.777028 2.683210 2.918279 19 H 5.766827 5.775000 6.703660 3.596835 3.430072 20 H 6.188227 6.367362 6.927018 3.664848 3.054798 21 H 4.155199 4.501455 5.087841 2.616178 2.180774 22 H 5.316374 5.839865 6.041458 3.396252 2.180599 23 H 4.323566 4.869301 4.696499 2.185177 1.116260 24 H 3.131263 4.102759 3.122404 2.824612 2.282092 25 H 4.079396 5.075178 4.431794 4.089099 3.246448 26 H 3.438005 4.171299 4.201685 3.277055 2.820150 27 H 2.804174 3.866023 2.691320 4.362187 4.327966 28 H 3.510992 4.369193 3.867812 4.890265 4.794709 29 H 2.178590 2.476891 3.101553 3.575358 4.172046 30 H 2.182750 2.607670 2.477508 4.555129 5.213018 11 12 13 14 15 11 C 0.000000 12 C 1.546219 0.000000 13 C 2.610009 1.547275 0.000000 14 C 2.914950 2.577280 1.537692 0.000000 15 H 3.149534 2.873772 2.186510 1.114843 0.000000 16 H 3.973248 3.551530 2.214869 1.114942 1.818011 17 H 3.527688 2.199888 1.116436 2.191017 2.528909 18 H 3.087871 2.179279 1.117051 2.159708 3.092019 19 H 2.176032 1.116612 2.187242 3.084220 2.991913 20 H 2.185757 1.116516 2.174079 3.478822 3.925816 21 H 1.114603 2.161867 3.101280 3.037314 2.879180 22 H 1.115376 2.212564 3.522675 4.011182 4.250435 23 H 2.230173 2.841648 3.001295 3.172414 3.995096 24 H 3.625332 4.806358 4.908096 4.306216 4.854210 25 H 3.669080 5.203258 5.893070 5.410077 5.527345 26 H 2.765208 4.178198 4.862486 4.289052 4.122010 27 H 5.213190 6.542559 6.690322 5.668863 5.735231 28 H 5.173388 6.544655 6.949831 5.996777 5.761330 29 H 4.396280 5.334013 5.385248 4.191139 3.675461 30 H 5.818455 6.821055 6.686969 5.341596 5.015041 16 17 18 19 20 16 H 0.000000 17 H 2.582389 0.000000 18 H 2.484633 1.785199 0.000000 19 H 4.068672 2.382810 3.053898 0.000000 20 H 4.325132 2.666819 2.342164 1.782701 0.000000 21 H 4.134994 3.877620 3.832390 2.309382 3.028646 22 H 5.048366 4.382294 3.847250 2.713445 2.382605 23 H 3.793311 4.093734 2.673472 3.906846 3.000742 24 H 4.773989 6.006693 4.812421 5.666626 5.265755 25 H 6.207727 6.921897 6.157090 5.713763 5.719775 26 H 5.196993 5.760417 5.414462 4.448263 4.945327 27 H 6.110537 7.674422 6.936330 7.083470 7.273188 28 H 6.634261 7.839730 7.437922 6.823562 7.354830 29 H 4.739007 6.070527 6.074199 5.459782 6.358981 30 H 5.618559 7.424583 7.199865 7.097383 7.798034 21 22 23 24 25 21 H 0.000000 22 H 1.791826 0.000000 23 H 3.142672 2.599348 0.000000 24 H 3.938819 3.935369 2.493727 0.000000 25 H 3.511304 3.567118 3.903866 2.495837 0.000000 26 H 2.139382 3.017262 3.833843 3.146070 1.789378 27 H 4.912425 5.561104 4.999959 2.748926 2.542849 28 H 4.550825 5.436572 5.695292 3.923088 2.520419 29 H 3.596219 5.110584 5.221191 4.221183 3.804582 30 H 5.184395 6.494237 6.111550 4.479843 4.378888 26 27 28 29 30 26 H 0.000000 27 H 3.088673 0.000000 28 H 2.485295 1.794199 0.000000 29 H 2.556519 3.102431 2.516400 0.000000 30 H 3.785651 2.541673 2.499945 1.794403 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 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 -2.646408 0.789135 -0.816427 2 6 0 -2.958964 -0.636581 -0.314673 3 6 0 -1.677331 -1.468119 -0.105108 4 6 0 -0.786412 -0.796826 0.941606 5 6 0 -0.676352 0.673140 0.595726 6 6 0 -1.787130 1.572643 0.190010 7 1 0 -1.395685 2.521251 -0.246006 8 1 0 -2.386685 1.816231 1.097593 9 6 0 0.650775 0.664376 0.492700 10 6 0 0.790926 -0.812455 0.800064 11 6 0 1.511772 -1.381361 -0.421622 12 6 0 2.895680 -0.712923 -0.591269 13 6 0 2.995566 0.733709 -0.051511 14 6 0 1.677228 1.517356 -0.162778 15 1 0 1.407183 1.659523 -1.235037 16 1 0 1.734281 2.512481 0.336788 17 1 0 3.817678 1.284304 -0.568625 18 1 0 3.279875 0.694038 1.028024 19 1 0 3.163772 -0.722117 -1.675181 20 1 0 3.669921 -1.332961 -0.078714 21 1 0 0.923607 -1.176587 -1.345997 22 1 0 1.602432 -2.489512 -0.333050 23 1 0 1.328442 -0.978511 1.764190 24 1 0 -1.154140 -0.910399 1.989630 25 1 0 -1.920175 -2.504401 0.228509 26 1 0 -1.165869 -1.557477 -1.089153 27 1 0 -3.527879 -0.578506 0.643597 28 1 0 -3.617765 -1.152945 -1.053780 29 1 0 -2.101864 0.716451 -1.788407 30 1 0 -3.593232 1.346574 -1.014683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8863552 0.6847304 0.5770815 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 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 **** 8 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 **** 9 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 **** 10 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 **** 11 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 **** 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 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 **** 14 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 **** 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 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 **** 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 **** 27 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 **** 28 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 **** 29 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 **** 30 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 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 733.9334146969 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 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= 216 RedAO= T EigKep= 6.35D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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) = -468.061978148 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0103 ********************************************************************** 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) (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) (A) (A) (A) (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 -- -10.18290 -10.18177 -10.18153 -10.18128 -10.18102 Alpha occ. eigenvalues -- -10.18071 -10.17991 -10.17967 -10.17908 -10.17840 Alpha occ. eigenvalues -- -10.15971 -10.15853 -0.86959 -0.80667 -0.77177 Alpha occ. eigenvalues -- -0.74456 -0.72357 -0.67320 -0.63218 -0.61498 Alpha occ. eigenvalues -- -0.57240 -0.55333 -0.53742 -0.47693 -0.47521 Alpha occ. eigenvalues -- -0.47057 -0.44085 -0.42761 -0.42109 -0.41307 Alpha occ. eigenvalues -- -0.40293 -0.39102 -0.37237 -0.37207 -0.36445 Alpha occ. eigenvalues -- -0.34422 -0.34222 -0.33856 -0.32794 -0.31800 Alpha occ. eigenvalues -- -0.30676 -0.29684 -0.28099 -0.25708 -0.20936 Alpha virt. eigenvalues -- 0.03367 0.08111 0.09335 0.10065 0.12575 Alpha virt. eigenvalues -- 0.12739 0.13753 0.14656 0.15054 0.15486 Alpha virt. eigenvalues -- 0.15987 0.16565 0.16697 0.16953 0.17974 Alpha virt. eigenvalues -- 0.18675 0.19254 0.20386 0.20811 0.21143 Alpha virt. eigenvalues -- 0.21958 0.22990 0.24485 0.25192 0.26322 Alpha virt. eigenvalues -- 0.27578 0.28086 0.29542 0.31678 0.32426 Alpha virt. eigenvalues -- 0.34868 0.38908 0.47913 0.49164 0.51203 Alpha virt. eigenvalues -- 0.53391 0.53935 0.54341 0.55626 0.56214 Alpha virt. eigenvalues -- 0.57176 0.58273 0.59715 0.61738 0.63448 Alpha virt. eigenvalues -- 0.63786 0.65540 0.66232 0.66548 0.68152 Alpha virt. eigenvalues -- 0.68530 0.70158 0.71417 0.74785 0.75787 Alpha virt. eigenvalues -- 0.77625 0.78811 0.79489 0.80544 0.81511 Alpha virt. eigenvalues -- 0.82750 0.83270 0.84088 0.85234 0.85639 Alpha virt. eigenvalues -- 0.86138 0.87006 0.88003 0.88516 0.90106 Alpha virt. eigenvalues -- 0.90463 0.91070 0.91567 0.91824 0.93060 Alpha virt. eigenvalues -- 0.93493 0.94459 0.95000 0.95772 0.99697 Alpha virt. eigenvalues -- 1.00658 1.02231 1.04522 1.07440 1.11852 Alpha virt. eigenvalues -- 1.16732 1.18992 1.20527 1.26167 1.29653 Alpha virt. eigenvalues -- 1.33303 1.34817 1.35803 1.42258 1.48105 Alpha virt. eigenvalues -- 1.51434 1.56594 1.57305 1.58056 1.63373 Alpha virt. eigenvalues -- 1.65157 1.66144 1.68483 1.71801 1.72720 Alpha virt. eigenvalues -- 1.74238 1.75480 1.77269 1.80283 1.84316 Alpha virt. eigenvalues -- 1.86567 1.89077 1.90432 1.93074 1.94305 Alpha virt. eigenvalues -- 1.96143 1.97594 1.98063 2.00112 2.02092 Alpha virt. eigenvalues -- 2.02783 2.06618 2.06758 2.08229 2.08835 Alpha virt. eigenvalues -- 2.11283 2.12385 2.18099 2.19084 2.21230 Alpha virt. eigenvalues -- 2.23036 2.24520 2.28744 2.31504 2.33193 Alpha virt. eigenvalues -- 2.34467 2.34669 2.37041 2.38398 2.40162 Alpha virt. eigenvalues -- 2.41147 2.43070 2.44692 2.50244 2.51891 Alpha virt. eigenvalues -- 2.55116 2.58855 2.59998 2.62652 2.65289 Alpha virt. eigenvalues -- 2.68365 2.70804 2.72147 2.74450 2.78359 Alpha virt. eigenvalues -- 2.82147 2.89462 3.08842 3.23555 4.09999 Alpha virt. eigenvalues -- 4.16365 4.22846 4.24399 4.33115 4.40131 Alpha virt. eigenvalues -- 4.47297 4.52184 4.56518 4.63027 4.67230 Alpha virt. eigenvalues -- 4.95427 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18290 -10.18177 -10.18153 -10.18128 -10.18102 1 1 C 1S 0.99015 -0.00008 -0.00015 -0.06021 0.00029 2 2S 0.04993 0.00002 0.00002 -0.00332 -0.00002 3 2PX 0.00018 0.00000 0.00000 -0.00000 -0.00001 4 2PY -0.00009 0.00001 -0.00000 0.00005 -0.00000 5 2PZ 0.00011 -0.00000 -0.00000 -0.00004 -0.00000 6 3S -0.01956 -0.00022 -0.00029 0.00610 0.00016 7 3PX -0.00102 -0.00005 0.00002 -0.00037 0.00003 8 3PY 0.00093 0.00003 0.00007 -0.00260 -0.00004 9 3PZ -0.00141 -0.00010 -0.00017 0.00073 0.00002 10 4XX -0.00874 0.00001 0.00002 0.00035 -0.00001 11 4YY -0.00888 0.00001 0.00001 0.00018 -0.00002 12 4ZZ -0.00884 -0.00000 -0.00000 0.00039 -0.00002 13 4XY -0.00008 -0.00000 -0.00000 -0.00010 -0.00001 14 4XZ -0.00006 -0.00000 0.00000 0.00001 0.00000 15 4YZ 0.00003 0.00000 -0.00000 0.00008 -0.00001 16 2 C 1S 0.06074 -0.00102 -0.00110 0.99053 -0.00047 17 2S 0.00278 -0.00012 -0.00009 0.04999 -0.00001 18 2PX -0.00003 0.00000 -0.00001 0.00014 -0.00000 19 2PY -0.00002 -0.00000 0.00000 0.00009 -0.00000 20 2PZ 0.00002 -0.00002 -0.00001 0.00007 0.00001 21 3S 0.00354 0.00048 0.00025 -0.02036 -0.00008 22 3PX 0.00023 0.00020 0.00003 -0.00179 0.00001 23 3PY 0.00245 -0.00002 0.00011 -0.00105 -0.00005 24 3PZ -0.00062 0.00010 0.00005 -0.00001 -0.00010 25 4XX -0.00072 0.00001 -0.00000 -0.00885 0.00001 26 4YY -0.00090 -0.00001 0.00001 -0.00885 0.00001 27 4ZZ -0.00070 -0.00001 -0.00001 -0.00869 0.00000 28 4XY -0.00001 -0.00001 0.00001 0.00003 -0.00000 29 4XZ -0.00001 0.00000 0.00000 0.00001 -0.00000 30 4YZ 0.00014 -0.00000 -0.00000 0.00007 0.00000 31 3 C 1S 0.00030 -0.00010 0.00010 0.03465 -0.00015 32 2S -0.00038 0.00002 0.00001 0.00151 -0.00003 33 2PX 0.00009 -0.00003 0.00004 0.00002 -0.00001 34 2PY -0.00015 0.00001 -0.00001 -0.00002 0.00000 35 2PZ 0.00010 -0.00001 0.00002 -0.00002 -0.00002 36 3S 0.00204 -0.00031 0.00003 0.00396 0.00005 37 3PX -0.00004 0.00016 0.00004 -0.00204 0.00001 38 3PY 0.00099 -0.00017 0.00012 0.00128 -0.00008 39 3PZ -0.00014 0.00011 -0.00007 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-0.00211 -0.00299 140 12 C 1S -0.05263 0.05228 -0.07588 0.03502 -0.07164 141 2S 0.10062 -0.10110 0.14783 -0.06977 0.14277 142 2PX -0.02723 0.03494 0.05269 -0.06842 0.00937 143 2PY -0.03102 0.05015 0.03758 -0.06016 -0.05101 144 2PZ 0.00026 0.00378 -0.00214 -0.01469 -0.03387 145 3S 0.08565 -0.08456 0.14247 -0.06677 0.14235 146 3PX -0.00511 0.00521 0.01459 -0.02150 0.00620 147 3PY -0.00802 0.01128 0.00711 -0.01667 -0.01548 148 3PZ -0.00077 0.00071 -0.00198 -0.00434 -0.01168 149 4XX 0.00319 -0.00437 -0.00577 0.00625 -0.00004 150 4YY -0.00325 0.00498 0.00189 -0.00279 -0.00582 151 4ZZ -0.00078 0.00059 0.00131 -0.00180 0.00186 152 4XY 0.00235 -0.00268 -0.00206 0.00330 -0.00183 153 4XZ -0.00056 0.00076 0.00226 -0.00140 0.00110 154 4YZ -0.00170 0.00269 0.00128 -0.00213 -0.00295 155 13 C 1S 0.02097 -0.05040 -0.06762 0.06141 0.05597 156 2S -0.03989 0.09706 0.13229 -0.12251 -0.11050 157 2PX 0.02667 -0.03153 0.05027 -0.06038 0.00269 158 2PY -0.04303 0.05346 -0.04600 0.04459 -0.06632 159 2PZ 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-0.00352 -0.00265 -0.00329 140 12 C 1S -0.04403 -0.02288 0.07016 -0.00403 0.00256 141 2S 0.08795 0.04626 -0.14279 0.00728 -0.00579 142 2PX -0.00090 0.04047 -0.06130 0.10687 -0.02141 143 2PY -0.06250 0.02771 0.04535 -0.07820 0.07926 144 2PZ -0.05717 0.01328 0.01630 -0.04091 -0.12972 145 3S 0.09790 0.05381 -0.15223 0.01793 -0.00458 146 3PX -0.00058 0.01458 -0.02593 0.04288 -0.01179 147 3PY -0.02029 0.00542 0.01884 -0.02939 0.03489 148 3PZ -0.02258 0.00538 0.00815 -0.01378 -0.05648 149 4XX 0.00051 -0.00241 0.00364 -0.00135 -0.00169 150 4YY -0.00490 -0.00119 0.00730 0.00104 -0.00024 151 4ZZ 0.00171 0.00142 -0.00400 0.00383 0.00230 152 4XY -0.00132 -0.00348 0.00791 0.00125 0.00162 153 4XZ 0.00096 0.00019 0.00070 0.00251 -0.00119 154 4YZ -0.00336 0.00045 0.00462 -0.00453 0.00204 155 13 C 1S 0.05774 0.00133 -0.07023 0.00424 -0.00829 156 2S -0.11483 -0.00282 0.14453 -0.00723 0.01969 157 2PX -0.04356 0.01778 0.06355 0.11557 0.00638 158 2PY -0.00681 -0.06491 0.08074 0.09227 0.02482 159 2PZ 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171 2S -0.00513 -0.00870 0.00091 -0.00065 -0.05200 172 2PX -0.00664 -0.01067 0.00154 -0.00068 0.00096 173 2PY 0.00410 -0.00028 0.00001 0.00149 -0.00148 174 2PZ -0.00396 0.00001 -0.00936 0.00527 0.00104 175 3S -0.00456 -0.00902 0.00116 -0.00007 -0.19885 176 3PX -0.00411 -0.00558 0.00022 -0.00084 0.00243 177 3PY 0.00122 -0.00037 -0.00011 0.00068 0.00481 178 3PZ -0.00121 -0.00009 -0.00413 0.00286 -0.00309 179 4XX -0.00002 0.00035 -0.00028 -0.00024 -0.01438 180 4YY -0.00025 -0.00008 -0.00021 0.00043 -0.01731 181 4ZZ 0.00058 0.00007 0.00048 -0.00022 -0.01782 182 4XY 0.00016 0.00040 -0.00030 -0.00005 0.00004 183 4XZ 0.00057 -0.00036 0.00063 -0.00010 -0.00069 184 4YZ -0.00034 -0.00015 -0.00019 0.00018 -0.00079 185 15 H 1S 0.00376 -0.00171 0.00673 -0.00335 -0.05212 186 2S 0.00664 -0.00008 0.00659 -0.00274 -0.00796 187 16 H 1S -0.00168 -0.00361 -0.00230 0.00281 -0.05223 188 2S -0.00121 -0.00108 -0.00221 0.00309 -0.00858 189 17 H 1S -0.00317 0.01102 -0.00952 -0.00655 0.00801 190 2S -0.00353 0.01029 -0.00914 -0.00577 0.00926 191 18 H 1S 0.01607 0.00017 0.00730 -0.00102 0.00782 192 2S 0.01555 -0.00069 0.00764 -0.00034 0.01062 193 19 H 1S 0.00629 -0.00225 0.00102 0.00597 0.00122 194 2S 0.00806 -0.00260 0.00199 0.00418 0.00036 195 20 H 1S -0.00438 -0.00536 -0.00149 -0.00247 -0.00754 196 2S -0.00424 -0.00543 -0.00151 -0.00392 -0.00951 197 21 H 1S -0.00027 -0.00138 -0.00015 -0.00069 -0.00006 198 2S -0.00069 -0.00236 -0.00011 -0.00102 -0.00222 199 22 H 1S 0.00032 -0.00107 -0.00029 0.00082 -0.00056 200 2S -0.00019 -0.00141 -0.00022 0.00160 0.00007 201 23 H 1S -0.00004 -0.00028 -0.00058 -0.00053 -0.00007 202 2S -0.00001 -0.00099 -0.00011 -0.00047 -0.00179 203 24 H 1S -0.00014 -0.00030 0.00011 0.00013 0.00287 204 2S -0.00021 -0.00099 0.00020 0.00031 0.00564 205 25 H 1S -0.00011 0.00005 -0.00012 0.00008 -0.00197 206 2S -0.00031 0.00004 -0.00032 0.00028 -0.00391 207 26 H 1S 0.00004 0.00018 -0.00004 -0.00006 0.00107 208 2S -0.00034 -0.00052 -0.00016 0.00003 0.00214 209 27 H 1S -0.00001 0.00008 0.00003 0.00002 0.00019 210 2S 0.00003 0.00005 0.00007 0.00008 0.00100 211 28 H 1S 0.00010 0.00001 -0.00013 -0.00012 0.00026 212 2S 0.00013 0.00007 -0.00029 -0.00017 0.00029 213 29 H 1S 0.00003 0.00002 0.00002 -0.00001 0.00006 214 2S 0.00022 0.00001 0.00025 -0.00003 -0.00044 215 30 H 1S -0.00011 0.00004 -0.00003 0.00007 0.00000 216 2S -0.00035 0.00007 -0.00017 0.00019 0.00015 171 172 173 174 175 171 2S 0.30210 172 2PX 0.00535 0.39429 173 2PY 0.00065 0.00510 0.39679 174 2PZ -0.00038 0.00093 0.00202 0.39435 175 3S 0.29279 -0.06041 -0.03497 0.01450 0.36620 176 3PX 0.00178 0.19268 0.00848 -0.00731 -0.04079 177 3PY 0.00219 0.02240 0.18289 -0.00035 -0.03470 178 3PZ 0.00132 -0.01526 -0.00952 0.18373 0.02660 179 4XX -0.00750 0.00375 -0.01167 0.00396 -0.00591 180 4YY -0.00129 0.00241 0.01152 0.01185 -0.00270 181 4ZZ -0.00029 -0.00760 0.00541 -0.01826 0.00158 182 4XY -0.00010 -0.01534 -0.00048 0.00497 0.00113 183 4XZ 0.00153 0.00526 0.00529 -0.01110 0.00028 184 4YZ 0.00207 0.00574 0.01408 0.00531 0.00104 185 15 H 1S 0.09970 -0.06262 0.03362 -0.25199 0.09799 186 2S 0.02402 -0.05942 0.03047 -0.22501 0.02225 187 16 H 1S 0.10224 0.02216 0.23512 0.11588 0.07866 188 2S 0.02676 0.02108 0.20972 0.10014 -0.00275 189 17 H 1S -0.01787 -0.03526 0.00014 0.00984 -0.03438 190 2S -0.01942 -0.07313 0.00012 0.02007 -0.02515 191 18 H 1S -0.02138 -0.02494 0.01116 -0.02156 -0.02380 192 2S -0.02445 -0.04898 0.02703 -0.05169 -0.02028 193 19 H 1S -0.00161 0.00038 0.00157 0.00369 -0.00493 194 2S -0.00157 0.00180 -0.00062 -0.01005 -0.00570 195 20 H 1S 0.01697 0.02694 -0.01904 -0.00193 0.03709 196 2S 0.02235 0.04034 -0.03650 -0.00963 0.04239 197 21 H 1S -0.00198 0.00764 0.00052 0.00508 0.01724 198 2S 0.00240 0.01392 -0.00434 -0.00168 0.02213 199 22 H 1S 0.00151 -0.00162 -0.00142 -0.00389 -0.00589 200 2S 0.00113 0.00064 -0.00149 -0.00415 -0.01748 201 23 H 1S 0.00022 0.00047 -0.00045 -0.00099 0.01697 202 2S 0.00253 0.00456 -0.00471 0.00681 0.02462 203 24 H 1S -0.00425 0.01102 0.00843 -0.00037 -0.04111 204 2S -0.00954 0.02851 0.02109 -0.00105 -0.05711 205 25 H 1S 0.00339 -0.00565 -0.00348 0.00548 0.02032 206 2S 0.00731 -0.01191 -0.00790 0.01567 0.03383 207 26 H 1S -0.00153 0.00235 0.00253 -0.00239 -0.01276 208 2S -0.00310 0.01081 0.00740 0.00048 -0.01896 209 27 H 1S 0.00032 -0.00008 -0.00012 0.00102 -0.00635 210 2S -0.00097 0.00317 0.00387 0.00134 -0.01296 211 28 H 1S -0.00083 0.00072 0.00159 -0.00166 -0.00130 212 2S -0.00108 -0.00023 0.00223 -0.00172 -0.00159 213 29 H 1S 0.00074 -0.00052 -0.00021 0.00091 -0.00615 214 2S 0.00116 -0.00300 0.00136 -0.00247 -0.00681 215 30 H 1S -0.00002 0.00029 0.00051 0.00104 0.00002 216 2S 0.00039 0.00164 0.00293 0.00515 -0.00525 176 177 178 179 180 176 3PX 0.10216 177 3PY 0.01687 0.09122 178 3PZ -0.01519 -0.01016 0.09181 179 4XX 0.00117 -0.00540 0.00216 0.00136 180 4YY 0.00140 0.00623 0.00474 -0.00029 0.00132 181 4ZZ -0.00314 0.00179 -0.00840 -0.00049 -0.00047 182 4XY -0.00655 -0.00052 0.00251 -0.00000 0.00008 183 4XZ 0.00235 0.00265 -0.00516 -0.00029 -0.00007 184 4YZ 0.00256 0.00654 0.00231 -0.00023 0.00067 185 15 H 1S -0.02565 0.01273 -0.11548 -0.00713 -0.00760 186 2S -0.02484 0.01026 -0.10319 -0.00563 -0.00739 187 16 H 1S 0.01215 0.11152 0.04717 -0.00824 0.01151 188 2S 0.01249 0.10233 0.03827 -0.00630 0.01149 189 17 H 1S -0.01639 0.00078 0.00164 0.00699 -0.00275 190 2S -0.02980 -0.00192 0.00687 0.00440 -0.00230 191 18 H 1S -0.02724 0.00280 -0.00655 0.00150 -0.00222 192 2S -0.03297 0.00722 -0.01922 -0.00093 -0.00302 193 19 H 1S -0.00315 -0.00107 0.01246 -0.00005 -0.00050 194 2S -0.00299 -0.00181 0.00543 -0.00001 -0.00147 195 20 H 1S 0.03004 -0.00942 -0.00254 0.00088 -0.00185 196 2S 0.03608 -0.01866 -0.00587 0.00164 -0.00294 197 21 H 1S 0.01019 -0.01120 0.00516 0.00025 0.00001 198 2S 0.01343 -0.01200 0.00207 0.00106 -0.00025 199 22 H 1S -0.00369 0.00759 -0.00205 -0.00104 0.00118 200 2S -0.00002 0.01188 -0.00494 -0.00167 0.00285 201 23 H 1S -0.00521 -0.00526 0.00425 0.00161 -0.00045 202 2S -0.00387 -0.00915 0.00945 0.00307 -0.00022 203 24 H 1S 0.01253 0.01512 -0.00837 0.00086 0.00159 204 2S 0.02336 0.02528 -0.00973 0.00157 0.00294 205 25 H 1S -0.00700 -0.00541 0.00695 -0.00013 0.00036 206 2S -0.01268 -0.00970 0.01520 0.00023 0.00092 207 26 H 1S 0.00267 0.00465 -0.00181 -0.00002 0.00012 208 2S 0.00901 0.00880 -0.00089 0.00029 0.00103 209 27 H 1S 0.00038 0.00161 0.00188 0.00014 0.00011 210 2S 0.00305 0.00504 0.00149 0.00044 0.00056 211 28 H 1S 0.00314 0.00160 -0.00046 -0.00025 -0.00017 212 2S 0.00372 0.00174 -0.00100 -0.00050 -0.00017 213 29 H 1S 0.00141 0.00002 0.00279 0.00003 0.00003 214 2S 0.00075 0.00139 0.00157 0.00061 0.00033 215 30 H 1S -0.00053 0.00169 -0.00089 -0.00003 0.00060 216 2S 0.00082 0.00492 0.00018 -0.00012 0.00158 181 182 183 184 185 181 4ZZ 0.00158 182 4XY -0.00005 0.00097 183 4XZ 0.00043 -0.00032 0.00086 184 4YZ -0.00039 -0.00016 0.00007 0.00090 185 15 H 1S 0.01479 -0.00118 0.00748 -0.00333 0.21264 186 2S 0.01439 -0.00133 0.00672 -0.00451 0.17382 187 16 H 1S -0.00312 0.00062 0.00083 0.01135 -0.02493 188 2S -0.00363 0.00064 0.00064 0.01008 -0.04475 189 17 H 1S -0.00137 0.00270 -0.00452 0.00039 -0.01530 190 2S -0.00034 0.00512 -0.00526 -0.00033 -0.01450 191 18 H 1S 0.00341 -0.00123 0.00706 -0.00403 0.02898 192 2S 0.00616 0.00025 0.00687 -0.00412 0.05252 193 19 H 1S 0.00102 0.00075 0.00107 -0.00039 0.00201 194 2S 0.00197 0.00064 0.00210 -0.00130 0.01268 195 20 H 1S -0.00019 0.00063 0.00008 -0.00085 0.00102 196 2S -0.00035 0.00035 0.00021 -0.00131 0.00378 197 21 H 1S -0.00016 -0.00037 -0.00026 0.00060 -0.00442 198 2S -0.00080 -0.00022 0.00034 0.00080 -0.00285 199 22 H 1S 0.00011 -0.00004 0.00022 -0.00061 0.00263 200 2S -0.00080 0.00036 0.00073 -0.00031 -0.00018 201 23 H 1S -0.00090 0.00013 0.00029 0.00087 -0.00401 202 2S -0.00274 0.00047 0.00086 0.00179 -0.01297 203 24 H 1S -0.00181 0.00100 0.00090 0.00104 -0.00792 204 2S -0.00322 0.00136 0.00176 0.00216 -0.01487 205 25 H 1S -0.00077 0.00029 0.00034 0.00040 -0.00319 206 2S -0.00201 0.00080 0.00057 0.00098 -0.01035 207 26 H 1S 0.00020 0.00003 0.00003 -0.00008 0.00090 208 2S -0.00079 0.00022 0.00037 0.00061 -0.00490 209 27 H 1S -0.00012 -0.00002 0.00005 0.00011 -0.00098 210 2S -0.00066 0.00024 0.00033 0.00052 -0.00348 211 28 H 1S 0.00048 -0.00002 -0.00020 -0.00027 0.00212 212 2S 0.00075 0.00004 -0.00035 -0.00047 0.00304 213 29 H 1S 0.00010 -0.00001 -0.00011 0.00002 -0.00042 214 2S -0.00061 0.00051 0.00046 0.00052 -0.00044 215 30 H 1S -0.00057 0.00025 0.00035 0.00026 -0.00210 216 2S -0.00142 0.00063 0.00079 0.00072 -0.00658 186 187 188 189 190 186 2S 0.16216 187 16 H 1S -0.04777 0.21254 188 2S -0.05129 0.17041 0.15328 189 17 H 1S -0.01776 -0.01078 -0.00851 0.21321 190 2S -0.01560 -0.00980 -0.00794 0.17758 0.16634 191 18 H 1S 0.05342 -0.01672 -0.01742 -0.02428 -0.04739 192 2S 0.07549 -0.01887 -0.01976 -0.04868 -0.05329 193 19 H 1S 0.01560 -0.00126 -0.00430 -0.02328 -0.02428 194 2S 0.02744 -0.00828 -0.01178 -0.02788 -0.02888 195 20 H 1S -0.00627 -0.00910 -0.01981 -0.00103 0.00544 196 2S -0.00470 -0.01999 -0.03049 0.00443 0.00964 197 21 H 1S 0.00033 0.00144 0.00204 -0.00062 -0.00484 198 2S -0.00253 -0.00039 -0.00016 -0.00325 -0.00839 199 22 H 1S 0.00059 0.00238 0.00498 -0.00736 -0.01397 200 2S -0.00448 0.00713 0.01437 -0.01486 -0.02093 201 23 H 1S -0.00691 0.00047 -0.00053 0.00186 0.00072 202 2S -0.01896 0.00335 0.00337 -0.00291 -0.00757 203 24 H 1S -0.01090 0.00873 0.01587 -0.00151 -0.00381 204 2S -0.01922 0.01834 0.02869 -0.00502 -0.01047 205 25 H 1S -0.00669 0.00228 0.00132 0.00096 0.00152 206 2S -0.01634 0.00581 0.00467 0.00142 0.00193 207 26 H 1S 0.00310 0.00046 0.00145 0.00045 0.00130 208 2S -0.00355 0.00640 0.00920 -0.00217 -0.00330 209 27 H 1S 0.00140 0.00055 0.00041 0.00032 0.00034 210 2S -0.00166 0.00400 0.00512 -0.00017 -0.00097 211 28 H 1S 0.00418 -0.00062 -0.00239 0.00036 0.00127 212 2S 0.00600 -0.00067 -0.00279 0.00101 0.00290 213 29 H 1S 0.00444 0.00018 -0.00028 0.00024 -0.00006 214 2S 0.00117 0.00216 0.00315 -0.00033 -0.00198 215 30 H 1S -0.00585 0.00254 0.00487 -0.00005 0.00002 216 2S -0.01180 0.00782 0.01208 0.00026 0.00048 191 192 193 194 195 191 18 H 1S 0.21355 192 2S 0.17644 0.16547 193 19 H 1S 0.02623 0.04739 0.21332 194 2S 0.04782 0.06721 0.17761 0.16601 195 20 H 1S -0.02465 -0.02794 -0.02375 -0.04820 0.21336 196 2S -0.02649 -0.02861 -0.04768 -0.05374 0.17648 197 21 H 1S -0.00262 -0.00430 -0.02569 -0.02777 0.02563 198 2S -0.00475 -0.00661 -0.02678 -0.02788 0.04339 199 22 H 1S -0.00012 -0.00141 0.00087 0.00728 -0.02455 200 2S -0.00480 -0.00687 0.00728 0.01179 -0.02712 201 23 H 1S -0.00564 0.00022 0.00062 0.00279 0.00095 202 2S -0.00030 0.00061 -0.00595 -0.00500 0.01052 203 24 H 1S 0.00022 -0.00301 0.00354 0.00688 0.00084 204 2S -0.00065 -0.00474 0.00826 0.01244 0.00340 205 25 H 1S -0.00033 -0.00180 -0.00052 -0.00028 0.00088 206 2S -0.00127 -0.00463 -0.00070 -0.00088 0.00135 207 26 H 1S 0.00001 0.00109 0.00227 0.00291 -0.00212 208 2S -0.00284 -0.00324 -0.00046 0.00172 0.00561 209 27 H 1S -0.00000 -0.00013 0.00011 -0.00040 -0.00113 210 2S 0.00034 -0.00014 0.00202 0.00197 -0.00234 211 28 H 1S -0.00036 0.00212 0.00039 0.00176 0.00005 212 2S -0.00095 0.00284 0.00118 0.00349 -0.00046 213 29 H 1S -0.00010 0.00015 0.00022 -0.00010 -0.00041 214 2S 0.00208 0.00152 0.00039 0.00014 -0.00007 215 30 H 1S -0.00009 -0.00164 -0.00040 -0.00119 -0.00001 216 2S -0.00144 -0.00452 -0.00105 -0.00279 -0.00044 196 197 198 199 200 196 2S 0.16338 197 21 H 1S 0.04678 0.21446 198 2S 0.06225 0.17460 0.16645 199 22 H 1S -0.02946 -0.02507 -0.04945 0.21333 200 2S -0.03242 -0.04856 -0.05306 0.17797 0.16964 201 23 H 1S 0.01026 0.02847 0.06020 -0.01468 -0.01423 202 2S 0.02071 0.05112 0.08549 -0.01633 -0.01358 203 24 H 1S 0.00064 -0.00159 0.00014 0.00495 0.01310 204 2S 0.00349 -0.00156 0.00502 0.00680 0.01980 205 25 H 1S 0.00275 0.00255 -0.00115 -0.00226 0.00011 206 2S 0.00396 0.00634 0.00425 -0.00111 0.00170 207 26 H 1S -0.00550 -0.00555 0.00714 -0.00064 0.00301 208 2S 0.00411 0.00896 0.02062 0.00313 0.00754 209 27 H 1S -0.00273 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0.001023 12 C 0.371911 0.369770 -0.038540 -0.033096 -0.000664 -0.000094 13 C -0.037033 -0.034493 -0.001400 0.004117 -0.000533 0.000024 14 C -0.000888 0.004560 0.002797 -0.000471 0.003268 -0.000750 15 H 0.002369 -0.000057 -0.000268 -0.000025 -0.000199 -0.000022 16 H -0.000104 -0.000144 -0.000001 0.000009 0.000056 0.000041 17 H -0.008064 0.001477 -0.000115 -0.000085 -0.000061 -0.000000 18 H 0.005388 -0.008678 -0.000103 -0.000101 0.000075 -0.000006 19 H 0.613161 -0.036189 -0.009002 0.001722 -0.000063 0.000001 20 H -0.036189 0.609095 0.005256 -0.008964 0.001753 0.000001 21 H -0.009002 0.005256 0.610776 -0.035823 0.005704 0.000057 22 H 0.001722 -0.008964 -0.035823 0.617280 -0.002799 0.000239 23 H -0.000063 0.001753 0.005704 -0.002799 0.648120 -0.000421 24 H 0.000001 0.000001 0.000057 0.000239 -0.000421 0.647050 25 H -0.000000 0.000000 0.000133 0.000042 0.000202 -0.004826 26 H 0.000006 0.000004 0.006742 0.000606 0.000156 0.005132 27 H 0.000000 -0.000000 0.000004 0.000001 0.000004 0.004086 28 H 0.000000 0.000000 0.000011 -0.000000 0.000001 -0.000129 29 H 0.000000 -0.000000 0.000299 0.000001 0.000006 0.000094 30 H -0.000000 -0.000000 -0.000001 0.000000 0.000000 0.000029 25 26 27 28 29 30 1 C 0.004478 -0.005638 -0.042733 -0.033159 0.367617 0.361458 2 C -0.033727 -0.042947 0.366810 0.366310 -0.042798 -0.033043 3 C 0.354812 0.367263 -0.040962 -0.032587 -0.004315 0.004564 4 C -0.031819 -0.037576 -0.002961 0.004248 -0.000782 0.000160 5 C 0.005012 -0.000247 -0.002626 0.000507 -0.002968 0.005016 6 C -0.000205 0.000239 -0.001893 0.004392 -0.036554 -0.034103 7 H 0.000013 -0.000024 -0.000031 -0.000132 -0.004940 -0.001180 8 H 0.000016 0.000110 0.005108 -0.000075 0.005739 -0.004800 9 C 0.000664 0.002010 -0.000092 -0.000025 0.001323 -0.000063 10 C -0.001376 -0.007412 0.000043 -0.000123 -0.000044 0.000016 11 C -0.000015 0.000524 -0.000011 0.000004 -0.000125 -0.000002 12 C -0.000007 -0.000162 0.000000 -0.000000 0.000001 -0.000000 13 C -0.000001 0.000011 -0.000000 -0.000000 -0.000002 0.000000 14 C 0.000019 -0.000268 -0.000003 -0.000000 -0.000066 -0.000002 15 H -0.000002 -0.000027 -0.000000 0.000000 0.000029 -0.000009 16 H 0.000000 0.000004 0.000000 -0.000000 0.000005 0.000001 17 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 -0.000001 -0.000000 0.000000 0.000000 -0.000000 19 H -0.000000 0.000006 0.000000 0.000000 0.000000 -0.000000 20 H 0.000000 0.000004 -0.000000 0.000000 -0.000000 -0.000000 21 H 0.000133 0.006742 0.000004 0.000011 0.000299 -0.000001 22 H 0.000042 0.000606 0.000001 -0.000000 0.000001 0.000000 23 H 0.000202 0.000156 0.000004 0.000001 0.000006 0.000000 24 H -0.004826 0.005132 0.004086 -0.000129 0.000094 0.000029 25 H 0.620980 -0.033602 -0.002974 -0.002641 0.000042 -0.000129 26 H -0.033602 0.604074 0.005626 -0.003486 0.005654 0.000049 27 H -0.002974 0.005626 0.616653 -0.034808 0.005743 -0.002647 28 H -0.002641 -0.003486 -0.034808 0.609165 -0.003336 -0.003102 29 H 0.000042 0.005654 0.005743 -0.003336 0.614970 -0.034608 30 H -0.000129 0.000049 -0.002647 -0.003102 -0.034608 0.615076 Mulliken charges: 1 1 C -0.253135 2 C -0.261133 3 C -0.263263 4 C -0.149710 5 C 0.092787 6 C -0.323200 7 H 0.133440 8 H 0.134758 9 C 0.086159 10 C -0.147517 11 C -0.271007 12 C -0.262612 13 C -0.264642 14 C -0.322647 15 H 0.141461 16 H 0.142736 17 H 0.126981 18 H 0.134839 19 H 0.129872 20 H 0.132355 21 H 0.132383 22 H 0.127787 23 H 0.116202 24 H 0.116047 25 H 0.124913 26 H 0.133184 27 H 0.127663 28 H 0.128964 29 H 0.129015 30 H 0.127320 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003200 2 C -0.004506 3 C -0.005166 4 C -0.033663 5 C 0.092787 6 C -0.055002 9 C 0.086159 10 C -0.031315 11 C -0.010837 12 C -0.000385 13 C -0.002821 14 C -0.038450 Electronic spatial extent (au): = 2172.7190 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0028 Y= 0.1484 Z= -0.3875 Tot= 0.4149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.0521 YY= -75.1687 ZZ= -74.5856 XY= 0.0256 XZ= -0.1733 YZ= -0.4498 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5500 YY= -0.5666 ZZ= 0.0165 XY= 0.0256 XZ= -0.1733 YZ= -0.4498 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1688 YYY= 2.7959 ZZZ= -1.4227 XYY= 0.6716 XXY= 1.0800 XXZ= 1.7490 XZZ= 0.2501 YZZ= -0.5455 YYZ= -0.2377 XYZ= -1.1095 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2049.2301 YYYY= -685.7682 ZZZZ= -288.0647 XXXY= -3.5133 XXXZ= 0.5181 YYYX= 1.8126 YYYZ= -0.9832 ZZZX= -2.6858 ZZZY= -1.0478 XXYY= -454.4623 XXZZ= -382.8357 YYZZ= -166.4073 XXYZ= -0.9957 YYXZ= 1.9281 ZZXY= 1.7753 N-N= 7.339334146969D+02 E-N=-2.550115740187D+03 KE= 4.632726668343D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.182901 15.885986 2 O -10.181767 15.883978 3 O -10.181531 15.888327 4 O -10.181280 15.886752 5 O -10.181021 15.886781 6 O -10.180712 15.886074 7 O -10.179913 15.888822 8 O -10.179673 15.886373 9 O -10.179077 15.891334 10 O -10.178399 15.887083 11 O -10.159714 15.874855 12 O -10.158531 15.887312 13 O -0.869587 1.375129 14 O -0.806673 1.307859 15 O -0.771768 1.378106 16 O -0.744563 1.420071 17 O -0.723568 1.432566 18 O -0.673201 1.459019 19 O -0.632181 1.339632 20 O -0.614976 1.473965 21 O -0.572396 1.354629 22 O -0.553326 1.278328 23 O -0.537420 1.266520 24 O -0.476926 0.985523 25 O -0.475215 0.967194 26 O -0.470566 1.058062 27 O -0.440846 0.976350 28 O -0.427614 1.027763 29 O -0.421088 1.093043 30 O -0.413069 1.071898 31 O -0.402930 1.212535 32 O -0.391025 1.161348 33 O -0.372374 1.184735 34 O -0.372068 1.171334 35 O -0.364450 1.115181 36 O -0.344217 1.262363 37 O -0.342225 1.227709 38 O -0.338558 1.216020 39 O -0.327935 1.136810 40 O -0.317997 1.250296 41 O -0.306758 1.225223 42 O -0.296842 1.330305 43 O -0.280988 1.487137 44 O -0.257078 1.513092 45 O -0.209363 1.242910 46 V 0.033668 1.307669 47 V 0.081114 0.930409 48 V 0.093350 0.972904 49 V 0.100652 0.907527 50 V 0.125748 0.990564 51 V 0.127389 0.976191 52 V 0.137527 1.059030 53 V 0.146556 0.997406 54 V 0.150543 1.094381 55 V 0.154855 1.222319 56 V 0.159868 0.993723 57 V 0.165653 1.098846 58 V 0.166971 1.157397 59 V 0.169526 1.144850 60 V 0.179744 1.222879 61 V 0.186748 1.231426 62 V 0.192540 1.268162 63 V 0.203865 1.348182 64 V 0.208112 1.338698 65 V 0.211431 1.372772 66 V 0.219581 1.255048 67 V 0.229900 1.558837 68 V 0.244846 1.477006 69 V 0.251918 1.438714 70 V 0.263217 1.405826 71 V 0.275777 1.622951 72 V 0.280860 1.679537 73 V 0.295417 1.581132 74 V 0.316782 1.737907 75 V 0.324259 1.673013 76 V 0.348683 1.756972 77 V 0.389081 1.704265 78 V 0.479133 1.766058 79 V 0.491643 1.937424 80 V 0.512033 1.814093 81 V 0.533909 1.891308 82 V 0.539350 1.773387 83 V 0.543410 1.817067 84 V 0.556257 1.879073 85 V 0.562137 1.849233 86 V 0.571756 1.840730 87 V 0.582734 1.999902 88 V 0.597155 2.132450 89 V 0.617378 2.325153 90 V 0.634478 2.356451 91 V 0.637859 2.311078 92 V 0.655396 2.575654 93 V 0.662325 2.538067 94 V 0.665478 2.691995 95 V 0.681517 2.499927 96 V 0.685296 2.445399 97 V 0.701584 2.595615 98 V 0.714169 2.398346 99 V 0.747847 2.378349 100 V 0.757870 2.179029 101 V 0.776246 2.160682 102 V 0.788114 2.369149 103 V 0.794890 2.621810 104 V 0.805435 2.577133 105 V 0.815106 2.875627 106 V 0.827496 2.529534 107 V 0.832697 2.346962 108 V 0.840876 2.524146 109 V 0.852340 2.628024 110 V 0.856389 2.528221 111 V 0.861384 2.558411 112 V 0.870064 2.607162 113 V 0.880031 2.621505 114 V 0.885164 2.570919 115 V 0.901056 2.595312 116 V 0.904625 2.583072 117 V 0.910701 2.478305 118 V 0.915671 2.541134 119 V 0.918241 2.470044 120 V 0.930600 2.518493 121 V 0.934933 2.633441 122 V 0.944594 2.579901 123 V 0.949998 2.673235 124 V 0.957717 2.665845 125 V 0.996972 2.432950 126 V 1.006578 2.183266 127 V 1.022310 2.326673 128 V 1.045219 2.243245 129 V 1.074403 2.265147 130 V 1.118521 2.204697 131 V 1.167321 2.303489 132 V 1.189920 2.413775 133 V 1.205271 2.321379 134 V 1.261674 2.438822 135 V 1.296527 2.365317 136 V 1.333033 2.419368 137 V 1.348174 2.534530 138 V 1.358033 2.438225 139 V 1.422576 2.593469 140 V 1.481055 2.612588 141 V 1.514343 2.641757 142 V 1.565939 2.703476 143 V 1.573048 2.654911 144 V 1.580564 2.696522 145 V 1.633727 2.739373 146 V 1.651565 2.833396 147 V 1.661439 2.805740 148 V 1.684830 2.955296 149 V 1.718007 2.926469 150 V 1.727203 3.013138 151 V 1.742383 2.968534 152 V 1.754797 2.890131 153 V 1.772694 2.952362 154 V 1.802834 3.190788 155 V 1.843162 3.097863 156 V 1.865674 3.131962 157 V 1.890766 3.215282 158 V 1.904320 3.153336 159 V 1.930743 3.321731 160 V 1.943049 3.282843 161 V 1.961431 3.258748 162 V 1.975943 3.305378 163 V 1.980634 3.384981 164 V 2.001121 3.265978 165 V 2.020917 3.355872 166 V 2.027832 3.358475 167 V 2.066176 3.392491 168 V 2.067577 3.387194 169 V 2.082293 3.440494 170 V 2.088347 3.450544 171 V 2.112830 3.475772 172 V 2.123850 3.504581 173 V 2.180992 3.534472 174 V 2.190838 3.506381 175 V 2.212304 3.531598 176 V 2.230362 3.606351 177 V 2.245200 3.604704 178 V 2.287441 3.705517 179 V 2.315039 3.677160 180 V 2.331926 3.688565 181 V 2.344668 3.743121 182 V 2.346687 3.685638 183 V 2.370407 3.740097 184 V 2.383979 3.795810 185 V 2.401619 3.751066 186 V 2.411471 3.807323 187 V 2.430702 3.842113 188 V 2.446924 3.827373 189 V 2.502437 3.963981 190 V 2.518907 4.011344 191 V 2.551164 4.023300 192 V 2.588554 4.149576 193 V 2.599980 4.009131 194 V 2.626523 4.142660 195 V 2.652890 4.247644 196 V 2.683653 4.251167 197 V 2.708043 4.186111 198 V 2.721474 4.280530 199 V 2.744502 4.254446 200 V 2.783591 4.371295 201 V 2.821473 4.334408 202 V 2.894617 4.487041 203 V 3.088420 4.813816 204 V 3.235551 5.229589 205 V 4.099989 10.161253 206 V 4.163648 10.223893 207 V 4.228464 10.371139 208 V 4.243985 10.380724 209 V 4.331145 10.468262 210 V 4.401310 10.323642 211 V 4.472967 10.499702 212 V 4.521838 10.555228 213 V 4.565182 10.395653 214 V 4.630274 10.685621 215 V 4.672303 10.788615 216 V 4.954268 11.188683 Total kinetic energy from orbitals= 4.632726668343D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C12H18 Storage needed: 142914 in NPA, 188187 in NBO ( 104852800 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99932 -10.04934 2 C 1 S Val( 2S) 1.04216 -0.23673 3 C 1 S Ryd( 3S) 0.00062 1.45682 4 C 1 S Ryd( 4S) 0.00002 4.27727 5 C 1 px Val( 2p) 1.18193 -0.07467 6 C 1 px Ryd( 3p) 0.00372 0.86686 7 C 1 py Val( 2p) 1.07157 -0.06434 8 C 1 py Ryd( 3p) 0.00227 0.69102 9 C 1 pz Val( 2p) 1.14655 -0.07178 10 C 1 pz Ryd( 3p) 0.00137 0.67176 11 C 1 dxy Ryd( 3d) 0.00085 2.12741 12 C 1 dxz Ryd( 3d) 0.00089 2.14911 13 C 1 dyz Ryd( 3d) 0.00051 2.08636 14 C 1 dx2y2 Ryd( 3d) 0.00061 2.08388 15 C 1 dz2 Ryd( 3d) 0.00075 2.09225 16 C 2 S Cor( 1S) 1.99932 -10.04712 17 C 2 S Val( 2S) 1.04125 -0.23637 18 C 2 S Ryd( 3S) 0.00065 1.45546 19 C 2 S Ryd( 4S) 0.00002 4.27656 20 C 2 px Val( 2p) 1.12524 -0.06923 21 C 2 px Ryd( 3p) 0.00176 0.67901 22 C 2 py Val( 2p) 1.06431 -0.06354 23 C 2 py Ryd( 3p) 0.00224 0.68728 24 C 2 pz Val( 2p) 1.21982 -0.07657 25 C 2 pz Ryd( 3p) 0.00349 0.86011 26 C 2 dxy Ryd( 3d) 0.00072 2.16695 27 C 2 dxz Ryd( 3d) 0.00112 2.15492 28 C 2 dyz Ryd( 3d) 0.00057 2.03412 29 C 2 dx2y2 Ryd( 3d) 0.00055 2.10590 30 C 2 dz2 Ryd( 3d) 0.00061 2.07222 31 C 3 S Cor( 1S) 1.99926 -10.04030 32 C 3 S Val( 2S) 1.03236 -0.22617 33 C 3 S Ryd( 3S) 0.00069 1.50225 34 C 3 S Ryd( 4S) 0.00002 4.30335 35 C 3 px Val( 2p) 1.07526 -0.06308 36 C 3 px Ryd( 3p) 0.00260 0.72404 37 C 3 py Val( 2p) 1.17398 -0.07076 38 C 3 py Ryd( 3p) 0.00326 0.78416 39 C 3 pz Val( 2p) 1.16970 -0.06830 40 C 3 pz Ryd( 3p) 0.00290 0.78808 41 C 3 dxy Ryd( 3d) 0.00060 2.19618 42 C 3 dxz Ryd( 3d) 0.00092 2.17444 43 C 3 dyz Ryd( 3d) 0.00043 2.05207 44 C 3 dx2y2 Ryd( 3d) 0.00086 2.08132 45 C 3 dz2 Ryd( 3d) 0.00079 2.15434 46 C 4 S Cor( 1S) 1.99908 -10.03817 47 C 4 S Val( 2S) 0.97301 -0.19007 48 C 4 S Ryd( 3S) 0.00115 1.76568 49 C 4 S Ryd( 4S) 0.00003 4.33698 50 C 4 px Val( 2p) 1.02819 -0.05107 51 C 4 px Ryd( 3p) 0.00356 0.81195 52 C 4 py Val( 2p) 1.04777 -0.05695 53 C 4 py Ryd( 3p) 0.00320 0.68295 54 C 4 pz Val( 2p) 1.17931 -0.06382 55 C 4 pz Ryd( 3p) 0.00458 1.07364 56 C 4 dxy Ryd( 3d) 0.00077 2.13217 57 C 4 dxz Ryd( 3d) 0.00075 2.18313 58 C 4 dyz Ryd( 3d) 0.00071 2.06548 59 C 4 dx2y2 Ryd( 3d) 0.00109 2.31177 60 C 4 dz2 Ryd( 3d) 0.00117 2.22939 61 C 5 S Cor( 1S) 1.99881 -10.00024 62 C 5 S Val( 2S) 0.86918 -0.09520 63 C 5 S Ryd( 3S) 0.00203 1.22045 64 C 5 S Ryd( 4S) 0.00006 4.38435 65 C 5 px Val( 2p) 1.09452 -0.01309 66 C 5 px Ryd( 3p) 0.00327 0.96920 67 C 5 py Val( 2p) 1.01319 -0.02194 68 C 5 py Ryd( 3p) 0.00422 1.00817 69 C 5 pz Val( 2p) 1.01547 -0.06356 70 C 5 pz Ryd( 3p) 0.00354 0.81563 71 C 5 dxy Ryd( 3d) 0.00119 2.34970 72 C 5 dxz Ryd( 3d) 0.00109 2.11816 73 C 5 dyz Ryd( 3d) 0.00041 2.07644 74 C 5 dx2y2 Ryd( 3d) 0.00092 2.54248 75 C 5 dz2 Ryd( 3d) 0.00036 2.32451 76 C 6 S Cor( 1S) 1.99918 -10.03852 77 C 6 S Val( 2S) 1.02772 -0.21622 78 C 6 S Ryd( 3S) 0.00078 1.48283 79 C 6 S Ryd( 4S) 0.00002 4.33738 80 C 6 px Val( 2p) 1.11813 -0.06351 81 C 6 px Ryd( 3p) 0.00287 0.71507 82 C 6 py Val( 2p) 1.16975 -0.06953 83 C 6 py Ryd( 3p) 0.00296 0.69104 84 C 6 pz Val( 2p) 1.15968 -0.07144 85 C 6 pz Ryd( 3p) 0.00247 0.77591 86 C 6 dxy Ryd( 3d) 0.00083 2.27092 87 C 6 dxz Ryd( 3d) 0.00100 2.20129 88 C 6 dyz Ryd( 3d) 0.00067 2.13667 89 C 6 dx2y2 Ryd( 3d) 0.00051 2.08091 90 C 6 dz2 Ryd( 3d) 0.00063 2.03406 91 H 7 S Val( 1S) 0.75443 0.08597 92 H 7 S Ryd( 2S) 0.00124 0.67419 93 H 8 S Val( 1S) 0.75990 0.07905 94 H 8 S Ryd( 2S) 0.00196 0.68364 95 C 9 S Cor( 1S) 1.99880 -10.00116 96 C 9 S Val( 2S) 0.87332 -0.09474 97 C 9 S Ryd( 3S) 0.00205 1.21867 98 C 9 S Ryd( 4S) 0.00005 4.37452 99 C 9 px Val( 2p) 1.09457 -0.01827 100 C 9 px Ryd( 3p) 0.00366 0.97701 101 C 9 py Val( 2p) 1.00952 -0.02586 102 C 9 py Ryd( 3p) 0.00433 0.97591 103 C 9 pz Val( 2p) 1.02231 -0.06088 104 C 9 pz Ryd( 3p) 0.00338 0.83559 105 C 9 dxy Ryd( 3d) 0.00112 2.29567 106 C 9 dxz Ryd( 3d) 0.00099 2.16565 107 C 9 dyz Ryd( 3d) 0.00045 2.09130 108 C 9 dx2y2 Ryd( 3d) 0.00095 2.54506 109 C 9 dz2 Ryd( 3d) 0.00040 2.29457 110 C 10 S Cor( 1S) 1.99908 -10.03716 111 C 10 S Val( 2S) 0.97256 -0.19167 112 C 10 S Ryd( 3S) 0.00106 1.72696 113 C 10 S Ryd( 4S) 0.00003 4.33425 114 C 10 px Val( 2p) 1.05129 -0.05249 115 C 10 px Ryd( 3p) 0.00325 0.85817 116 C 10 py Val( 2p) 1.05040 -0.05987 117 C 10 py Ryd( 3p) 0.00344 0.67731 118 C 10 pz Val( 2p) 1.15718 -0.06230 119 C 10 pz Ryd( 3p) 0.00418 1.04976 120 C 10 dxy Ryd( 3d) 0.00076 2.10653 121 C 10 dxz Ryd( 3d) 0.00096 2.20761 122 C 10 dyz Ryd( 3d) 0.00071 2.06419 123 C 10 dx2y2 Ryd( 3d) 0.00111 2.32407 124 C 10 dz2 Ryd( 3d) 0.00099 2.22593 125 C 11 S Cor( 1S) 1.99927 -10.04185 126 C 11 S Val( 2S) 1.03418 -0.22696 127 C 11 S Ryd( 3S) 0.00073 1.52571 128 C 11 S Ryd( 4S) 0.00002 4.30110 129 C 11 px Val( 2p) 1.07909 -0.06455 130 C 11 px Ryd( 3p) 0.00255 0.73098 131 C 11 py Val( 2p) 1.20261 -0.07289 132 C 11 py Ryd( 3p) 0.00350 0.87036 133 C 11 pz Val( 2p) 1.14017 -0.06698 134 C 11 pz Ryd( 3p) 0.00208 0.70683 135 C 11 dxy Ryd( 3d) 0.00049 2.11055 136 C 11 dxz Ryd( 3d) 0.00096 2.17651 137 C 11 dyz Ryd( 3d) 0.00035 2.00568 138 C 11 dx2y2 Ryd( 3d) 0.00101 2.18519 139 C 11 dz2 Ryd( 3d) 0.00085 2.18067 140 C 12 S Cor( 1S) 1.99933 -10.04845 141 C 12 S Val( 2S) 1.03998 -0.23546 142 C 12 S Ryd( 3S) 0.00070 1.46493 143 C 12 S Ryd( 4S) 0.00002 4.26889 144 C 12 px Val( 2p) 1.11302 -0.06509 145 C 12 px Ryd( 3p) 0.00201 0.67225 146 C 12 py Val( 2p) 1.07778 -0.06305 147 C 12 py Ryd( 3p) 0.00200 0.69173 148 C 12 pz Val( 2p) 1.22069 -0.07555 149 C 12 pz Ryd( 3p) 0.00326 0.82609 150 C 12 dxy Ryd( 3d) 0.00083 2.14363 151 C 12 dxz Ryd( 3d) 0.00064 2.00148 152 C 12 dyz Ryd( 3d) 0.00045 2.04357 153 C 12 dx2y2 Ryd( 3d) 0.00059 2.17945 154 C 12 dz2 Ryd( 3d) 0.00102 2.17979 155 C 13 S Cor( 1S) 1.99934 -10.04849 156 C 13 S Val( 2S) 1.04002 -0.23536 157 C 13 S Ryd( 3S) 0.00068 1.51771 158 C 13 S Ryd( 4S) 0.00002 4.27174 159 C 13 px Val( 2p) 1.12471 -0.06735 160 C 13 px Ryd( 3p) 0.00270 0.74602 161 C 13 py Val( 2p) 1.06742 -0.06291 162 C 13 py Ryd( 3p) 0.00236 0.69716 163 C 13 pz Val( 2p) 1.21747 -0.07731 164 C 13 pz Ryd( 3p) 0.00281 0.82777 165 C 13 dxy Ryd( 3d) 0.00086 2.17325 166 C 13 dxz Ryd( 3d) 0.00060 2.03481 167 C 13 dyz Ryd( 3d) 0.00045 2.02544 168 C 13 dx2y2 Ryd( 3d) 0.00061 2.14616 169 C 13 dz2 Ryd( 3d) 0.00107 2.17594 170 C 14 S Cor( 1S) 1.99917 -10.03860 171 C 14 S Val( 2S) 1.02860 -0.21746 172 C 14 S Ryd( 3S) 0.00079 1.47091 173 C 14 S Ryd( 4S) 0.00002 4.32731 174 C 14 px Val( 2p) 1.05936 -0.05938 175 C 14 px Ryd( 3p) 0.00191 0.64500 176 C 14 py Val( 2p) 1.18147 -0.07200 177 C 14 py Ryd( 3p) 0.00255 0.69858 178 C 14 pz Val( 2p) 1.21221 -0.07495 179 C 14 pz Ryd( 3p) 0.00265 0.81820 180 C 14 dxy Ryd( 3d) 0.00068 2.23297 181 C 14 dxz Ryd( 3d) 0.00062 2.05007 182 C 14 dyz Ryd( 3d) 0.00066 2.13565 183 C 14 dx2y2 Ryd( 3d) 0.00071 2.12881 184 C 14 dz2 Ryd( 3d) 0.00094 2.17237 185 H 15 S Val( 1S) 0.75847 0.08005 186 H 15 S Ryd( 2S) 0.00154 0.67957 187 H 16 S Val( 1S) 0.74736 0.08658 188 H 16 S Ryd( 2S) 0.00127 0.66795 189 H 17 S Val( 1S) 0.75796 0.09029 190 H 17 S Ryd( 2S) 0.00106 0.65581 191 H 18 S Val( 1S) 0.76710 0.08259 192 H 18 S Ryd( 2S) 0.00145 0.69538 193 H 19 S Val( 1S) 0.76439 0.08513 194 H 19 S Ryd( 2S) 0.00132 0.66792 195 H 20 S Val( 1S) 0.76156 0.08678 196 H 20 S Ryd( 2S) 0.00129 0.66912 197 H 21 S Val( 1S) 0.76873 0.08249 198 H 21 S Ryd( 2S) 0.00151 0.75276 199 H 22 S Val( 1S) 0.75937 0.09332 200 H 22 S Ryd( 2S) 0.00140 0.66417 201 H 23 S Val( 1S) 0.76055 0.09524 202 H 23 S Ryd( 2S) 0.00185 0.66673 203 H 24 S Val( 1S) 0.76017 0.09443 204 H 24 S Ryd( 2S) 0.00204 0.66131 205 H 25 S Val( 1S) 0.76065 0.09117 206 H 25 S Ryd( 2S) 0.00141 0.66928 207 H 26 S Val( 1S) 0.76880 0.08562 208 H 26 S Ryd( 2S) 0.00167 0.75766 209 H 27 S Val( 1S) 0.77170 0.08011 210 H 27 S Ryd( 2S) 0.00180 0.68741 211 H 28 S Val( 1S) 0.75740 0.08805 212 H 28 S Ryd( 2S) 0.00114 0.66639 213 H 29 S Val( 1S) 0.76977 0.07961 214 H 29 S Ryd( 2S) 0.00182 0.68476 215 H 30 S Val( 1S) 0.75997 0.08817 216 H 30 S Ryd( 2S) 0.00124 0.66053 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 9 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.45313 1.99932 4.44221 0.01160 6.45313 C 2 -0.46165 1.99932 4.45061 0.01172 6.46165 C 3 -0.46364 1.99926 4.45130 0.01307 6.46364 C 4 -0.24437 1.99908 4.22828 0.01701 6.24437 C 5 -0.00823 1.99881 3.99235 0.01707 6.00823 C 6 -0.48718 1.99918 4.47528 0.01272 6.48718 H 7 0.24433 0.00000 0.75443 0.00124 0.75567 H 8 0.23814 0.00000 0.75990 0.00196 0.76186 C 9 -0.01588 1.99880 3.99970 0.01738 6.01588 C 10 -0.24699 1.99908 4.23143 0.01648 6.24699 C 11 -0.46784 1.99927 4.45605 0.01253 6.46784 C 12 -0.46233 1.99933 4.45147 0.01153 6.46233 C 13 -0.46111 1.99934 4.44962 0.01215 6.46111 C 14 -0.49234 1.99917 4.48165 0.01153 6.49234 H 15 0.23999 0.00000 0.75847 0.00154 0.76001 H 16 0.25137 0.00000 0.74736 0.00127 0.74863 H 17 0.24098 0.00000 0.75796 0.00106 0.75902 H 18 0.23144 0.00000 0.76710 0.00145 0.76856 H 19 0.23430 0.00000 0.76439 0.00132 0.76570 H 20 0.23715 0.00000 0.76156 0.00129 0.76285 H 21 0.22976 0.00000 0.76873 0.00151 0.77024 H 22 0.23923 0.00000 0.75937 0.00140 0.76077 H 23 0.23760 0.00000 0.76055 0.00185 0.76240 H 24 0.23779 0.00000 0.76017 0.00204 0.76221 H 25 0.23793 0.00000 0.76065 0.00141 0.76207 H 26 0.22953 0.00000 0.76880 0.00167 0.77047 H 27 0.22650 0.00000 0.77170 0.00180 0.77350 H 28 0.24146 0.00000 0.75740 0.00114 0.75854 H 29 0.22841 0.00000 0.76977 0.00182 0.77159 H 30 0.23879 0.00000 0.75997 0.00124 0.76121 ======================================================================= * Total * -0.00000 23.98996 65.81823 0.19181 90.00000 Natural Population -------------------------------------------------------- Core 23.98996 ( 99.9582% of 24) Valence 65.81823 ( 99.7246% of 66) Natural Minimal Basis 89.80819 ( 99.7869% of 90) Natural Rydberg Basis 0.19181 ( 0.2131% of 90) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.40)3p( 0.01) C 2 [core]2S( 1.04)2p( 3.41)3p( 0.01) C 3 [core]2S( 1.03)2p( 3.42)3p( 0.01) C 4 [core]2S( 0.97)2p( 3.26)3p( 0.01) C 5 [core]2S( 0.87)2p( 3.12)3p( 0.01) C 6 [core]2S( 1.03)2p( 3.45)3p( 0.01) H 7 1S( 0.75) H 8 1S( 0.76) C 9 [core]2S( 0.87)2p( 3.13)3p( 0.01) C 10 [core]2S( 0.97)2p( 3.26)3p( 0.01) C 11 [core]2S( 1.03)2p( 3.42)3p( 0.01) C 12 [core]2S( 1.04)2p( 3.41)3p( 0.01) C 13 [core]2S( 1.04)2p( 3.41)3p( 0.01) C 14 [core]2S( 1.03)2p( 3.45)3p( 0.01) H 15 1S( 0.76) H 16 1S( 0.75) H 17 1S( 0.76) H 18 1S( 0.77) H 19 1S( 0.76) H 20 1S( 0.76) H 21 1S( 0.77) H 22 1S( 0.76) H 23 1S( 0.76) H 24 1S( 0.76) H 25 1S( 0.76) H 26 1S( 0.77) H 27 1S( 0.77) H 28 1S( 0.76) H 29 1S( 0.77) H 30 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 89.21055 0.78945 12 33 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 9 -------------------------------------------------------- Core 23.98997 ( 99.958% of 24) Valence Lewis 65.22058 ( 98.819% of 66) ================== ============================ Total Lewis 89.21055 ( 99.123% of 90) ----------------------------------------------------- Valence non-Lewis 0.65473 ( 0.727% of 90) Rydberg non-Lewis 0.13471 ( 0.150% of 90) ================== ============================ Total non-Lewis 0.78945 ( 0.877% of 90) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98523) BD ( 1) C 1 - C 2 ( 50.06%) 0.7075* C 1 s( 27.28%)p 2.66( 72.68%)d 0.00( 0.04%) 0.0002 0.5223 -0.0068 0.0014 -0.1764 -0.0246 -0.7840 -0.0070 0.2833 -0.0095 0.0055 -0.0022 -0.0117 -0.0147 -0.0062 ( 49.94%) 0.7067* C 2 s( 27.10%)p 2.69( 72.86%)d 0.00( 0.04%) 0.0002 0.5205 -0.0073 0.0014 0.1753 -0.0203 0.7883 0.0091 -0.2751 -0.0163 0.0080 -0.0025 -0.0103 -0.0143 -0.0074 2. (1.97328) BD ( 1) C 1 - C 6 ( 49.52%) 0.7037* C 1 s( 26.99%)p 2.70( 72.96%)d 0.00( 0.05%) 0.0003 0.5195 -0.0068 0.0016 0.4708 -0.0065 0.4418 0.0271 0.5586 -0.0015 0.0099 0.0138 0.0121 0.0012 0.0037 ( 50.48%) 0.7105* C 6 s( 26.77%)p 2.73( 73.19%)d 0.00( 0.04%) 0.0001 0.5173 -0.0071 0.0010 -0.4964 -0.0118 -0.4049 0.0174 -0.5664 -0.0166 0.0103 0.0110 0.0133 -0.0015 0.0016 3. (1.98167) BD ( 1) C 1 - H 29 ( 61.62%) 0.7850* C 1 s( 22.68%)p 3.41( 77.25%)d 0.00( 0.07%) 0.0001 -0.4761 -0.0092 0.0012 -0.4318 0.0184 0.0555 -0.0121 0.7632 0.0053 0.0019 0.0200 -0.0030 -0.0057 -0.0157 ( 38.38%) 0.6195* H 29 s(100.00%) -1.0000 -0.0032 4. (1.98209) BD ( 1) C 1 - H 30 ( 62.03%) 0.7876* C 1 s( 23.00%)p 3.34( 76.93%)d 0.00( 0.07%) 0.0001 -0.4796 -0.0019 0.0013 0.7477 -0.0152 -0.4309 0.0060 0.1558 0.0107 0.0189 -0.0061 0.0038 -0.0106 0.0114 ( 37.97%) 0.6162* H 30 s(100.00%) -1.0000 -0.0020 5. (1.98275) BD ( 1) C 2 - C 3 ( 49.92%) 0.7065* C 2 s( 27.13%)p 2.68( 72.82%)d 0.00( 0.04%) 0.0002 0.5209 -0.0067 0.0014 0.7084 -0.0066 -0.4600 -0.0260 0.1185 -0.0053 -0.0157 0.0044 -0.0024 0.0082 -0.0097 ( 50.08%) 0.7077* C 3 s( 26.98%)p 2.70( 72.97%)d 0.00( 0.04%) 0.0001 0.5194 -0.0068 0.0015 -0.7173 -0.0196 0.4507 -0.0159 -0.1066 -0.0075 -0.0170 0.0030 -0.0022 0.0058 -0.0094 6. (1.98203) BD ( 1) C 2 - H 27 ( 61.56%) 0.7846* C 2 s( 22.68%)p 3.41( 77.26%)d 0.00( 0.07%) 0.0001 -0.4761 -0.0088 0.0012 0.4455 0.0146 -0.0482 0.0110 -0.7558 0.0134 0.0013 0.0193 -0.0027 -0.0054 -0.0165 ( 38.44%) 0.6200* H 27 s(100.00%) -1.0000 -0.0034 7. (1.98118) BD ( 1) C 2 - H 28 ( 62.08%) 0.7879* C 2 s( 23.04%)p 3.34( 76.89%)d 0.00( 0.07%) 0.0001 -0.4800 -0.0024 0.0012 0.5175 0.0023 0.4040 -0.0049 0.5809 -0.0197 -0.0121 -0.0171 -0.0139 -0.0031 -0.0048 ( 37.92%) 0.6158* H 28 s(100.00%) -1.0000 -0.0015 8. (1.97576) BD ( 1) C 3 - C 4 ( 49.72%) 0.7052* C 3 s( 27.24%)p 2.67( 72.72%)d 0.00( 0.05%) 0.0003 0.5218 -0.0071 0.0014 0.5141 0.0083 0.3544 -0.0165 0.5803 0.0123 0.0092 0.0149 0.0110 0.0025 0.0044 ( 50.28%) 0.7091* C 4 s( 28.72%)p 2.48( 71.24%)d 0.00( 0.04%) -0.0000 0.5358 -0.0096 0.0019 -0.4594 -0.0088 -0.4310 -0.0275 -0.5608 0.0150 0.0083 0.0144 0.0085 0.0034 0.0077 9. (1.98194) BD ( 1) C 3 - H 25 ( 62.06%) 0.7878* C 3 s( 22.63%)p 3.42( 77.31%)d 0.00( 0.07%) 0.0001 -0.4757 -0.0020 0.0012 0.2063 -0.0093 0.8158 -0.0059 -0.2540 0.0163 -0.0091 0.0037 0.0123 0.0179 0.0091 ( 37.94%) 0.6160* H 25 s(100.00%) -1.0000 -0.0024 10. (1.98009) BD ( 1) C 3 - H 26 ( 61.67%) 0.7853* C 3 s( 23.10%)p 3.33( 76.84%)d 0.00( 0.07%) -0.0001 0.4805 0.0090 -0.0012 0.4211 -0.0070 -0.0653 -0.0241 -0.7656 0.0044 -0.0008 -0.0182 0.0018 0.0048 0.0173 ( 38.33%) 0.6191* H 26 s(100.00%) 1.0000 0.0029 11. (1.95958) BD ( 1) C 4 - C 5 ( 50.41%) 0.7100* C 4 s( 22.47%)p 3.45( 77.47%)d 0.00( 0.06%) 0.0002 0.4738 0.0120 -0.0003 -0.0690 -0.0134 0.8634 0.0066 -0.1543 0.0229 -0.0001 0.0006 -0.0089 -0.0202 -0.0111 ( 49.59%) 0.7042* C 5 s( 27.66%)p 2.61( 72.28%)d 0.00( 0.05%) -0.0004 0.5258 0.0125 -0.0025 -0.2348 -0.0130 -0.7754 0.0143 0.2569 0.0101 0.0025 -0.0005 -0.0091 -0.0172 -0.0111 12. (1.96345) BD ( 1) C 4 - C 10 ( 49.86%) 0.7061* C 4 s( 24.70%)p 3.05( 75.25%)d 0.00( 0.05%) 0.0001 0.4969 -0.0059 -0.0003 0.8387 -0.0076 -0.2141 -0.0188 -0.0461 0.0248 -0.0013 -0.0046 0.0002 0.0196 -0.0116 ( 50.14%) 0.7081* C 10 s( 25.51%)p 2.92( 74.44%)d 0.00( 0.05%) 0.0001 0.5050 -0.0056 -0.0003 -0.8329 0.0126 -0.2051 -0.0194 0.0866 0.0244 -0.0001 -0.0028 -0.0004 0.0196 -0.0115 13. (1.97697) BD ( 1) C 4 - H 24 ( 62.34%) 0.7896* C 4 s( 23.99%)p 3.17( 75.94%)d 0.00( 0.06%) -0.0002 0.4898 0.0033 -0.0010 -0.2824 0.0066 -0.1457 -0.0108 0.8112 -0.0130 0.0017 -0.0139 -0.0013 0.0024 0.0210 ( 37.66%) 0.6137* H 24 s(100.00%) 1.0000 0.0050 14. (1.98328) BD ( 1) C 5 - C 6 ( 50.06%) 0.7075* C 5 s( 35.00%)p 1.86( 64.97%)d 0.00( 0.03%) -0.0001 0.5916 -0.0042 0.0002 -0.5887 0.0107 0.5202 0.0106 -0.1791 0.0118 -0.0134 0.0071 -0.0054 0.0035 -0.0059 ( 49.94%) 0.7067* C 6 s( 27.09%)p 2.69( 72.86%)d 0.00( 0.05%) 0.0001 0.5204 -0.0109 0.0007 0.6547 0.0129 -0.4873 0.0066 0.2492 0.0139 -0.0179 0.0078 -0.0065 0.0028 -0.0085 15. (1.97522) BD ( 1) C 5 - C 9 ( 49.98%) 0.7070* C 5 s( 37.17%)p 1.69( 62.79%)d 0.00( 0.04%) -0.0001 0.6096 -0.0094 0.0023 0.7724 0.0084 0.1719 0.0340 -0.0232 -0.0066 0.0013 -0.0023 -0.0003 0.0172 -0.0098 ( 50.02%) 0.7072* C 9 s( 37.26%)p 1.68( 62.70%)d 0.00( 0.04%) -0.0000 0.6104 -0.0087 0.0022 -0.7629 -0.0078 0.1843 0.0328 0.0995 -0.0036 -0.0018 -0.0025 -0.0004 0.0171 -0.0097 16. (1.91617) BD ( 2) C 5 - C 9 ( 49.79%) 0.7056* C 5 s( 0.03%)p99.99( 99.88%)d 2.95( 0.09%) -0.0001 -0.0154 -0.0076 -0.0012 -0.0285 -0.0091 0.3123 -0.0107 0.9488 -0.0090 0.0108 0.0269 -0.0050 0.0030 -0.0020 ( 50.21%) 0.7086* C 9 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.08%) 0.0000 0.0073 -0.0051 -0.0012 0.2055 0.0016 0.3315 -0.0122 0.9202 -0.0080 -0.0107 -0.0263 -0.0035 -0.0012 0.0051 17. (1.98005) BD ( 1) C 6 - H 7 ( 62.27%) 0.7891* C 6 s( 23.95%)p 3.17( 75.99%)d 0.00( 0.06%) -0.0002 0.4894 0.0038 -0.0008 0.2960 -0.0153 0.7437 -0.0026 -0.3445 0.0156 0.0131 -0.0066 -0.0141 -0.0117 -0.0066 ( 37.73%) 0.6142* H 7 s(100.00%) 1.0000 0.0020 18. (1.97143) BD ( 1) C 6 - H 8 ( 62.04%) 0.7877* C 6 s( 22.16%)p 3.51( 77.77%)d 0.00( 0.06%) -0.0001 0.4707 0.0097 -0.0005 -0.4853 0.0088 0.2107 0.0229 0.7050 -0.0098 -0.0038 -0.0191 0.0057 0.0056 0.0142 ( 37.96%) 0.6161* H 8 s(100.00%) 1.0000 0.0039 19. (1.95809) BD ( 1) C 9 - C 10 ( 49.60%) 0.7043* C 9 s( 27.86%)p 2.59( 72.09%)d 0.00( 0.05%) -0.0004 0.5276 0.0152 -0.0023 0.2626 0.0077 -0.7774 0.0107 0.2175 0.0071 -0.0030 -0.0001 -0.0081 -0.0176 -0.0112 ( 50.40%) 0.7099* C 10 s( 21.75%)p 3.59( 78.19%)d 0.00( 0.06%) 0.0002 0.4662 0.0126 -0.0002 0.0546 0.0134 0.8727 0.0067 -0.1290 0.0221 -0.0002 -0.0009 -0.0085 -0.0208 -0.0115 20. (1.98339) BD ( 1) C 9 - C 14 ( 50.05%) 0.7074* C 9 s( 34.75%)p 1.88( 65.22%)d 0.00( 0.03%) -0.0001 0.5894 -0.0068 0.0002 0.5532 -0.0147 0.5006 0.0138 -0.3085 0.0041 0.0113 -0.0103 -0.0084 0.0027 -0.0022 ( 49.95%) 0.7068* C 14 s( 26.95%)p 2.71( 72.99%)d 0.00( 0.05%) 0.0001 0.5191 -0.0104 0.0006 -0.6110 -0.0136 -0.4581 0.0073 0.3826 0.0104 0.0159 -0.0120 -0.0102 0.0016 -0.0037 21. (1.97600) BD ( 1) C 10 - C 11 ( 50.26%) 0.7089* C 10 s( 28.58%)p 2.50( 71.38%)d 0.00( 0.04%) -0.0000 0.5345 -0.0098 0.0018 0.3570 0.0065 -0.4037 -0.0292 -0.6499 0.0105 -0.0060 -0.0130 0.0080 0.0024 0.0125 ( 49.74%) 0.7053* C 11 s( 27.15%)p 2.68( 72.80%)d 0.00( 0.04%) 0.0003 0.5211 -0.0049 0.0014 -0.4157 -0.0074 0.2861 -0.0205 0.6876 0.0106 -0.0057 -0.0140 0.0105 0.0019 0.0103 22. (1.97643) BD ( 1) C 10 - H 23 ( 62.33%) 0.7895* C 10 s( 24.05%)p 3.16( 75.89%)d 0.00( 0.06%) -0.0002 0.4904 0.0031 -0.0010 0.4179 -0.0109 -0.1775 -0.0114 0.7432 -0.0101 -0.0029 0.0187 -0.0025 0.0051 0.0158 ( 37.67%) 0.6138* H 23 s(100.00%) 1.0000 0.0049 23. (1.98275) BD ( 1) C 11 - C 12 ( 50.24%) 0.7088* C 11 s( 27.21%)p 2.67( 72.75%)d 0.00( 0.04%) 0.0001 0.5215 -0.0097 0.0012 0.7674 0.0166 0.3623 -0.0149 -0.0819 -0.0134 0.0153 -0.0020 -0.0014 0.0094 -0.0099 ( 49.76%) 0.7054* C 12 s( 27.52%)p 2.63( 72.43%)d 0.00( 0.04%) 0.0002 0.5246 -0.0084 0.0012 -0.7657 -0.0012 -0.3549 -0.0209 0.1074 -0.0117 0.0133 -0.0041 -0.0019 0.0115 -0.0098 24. (1.98059) BD ( 1) C 11 - H 21 ( 61.65%) 0.7852* C 11 s( 22.80%)p 3.38( 77.13%)d 0.00( 0.07%) 0.0001 -0.4774 -0.0106 0.0009 0.4778 -0.0057 -0.1620 0.0246 0.7184 0.0026 0.0056 -0.0193 0.0082 -0.0052 -0.0132 ( 38.35%) 0.6193* H 21 s(100.00%) -1.0000 -0.0027 25. (1.98268) BD ( 1) C 11 - H 22 ( 62.16%) 0.7884* C 11 s( 22.79%)p 3.39( 77.15%)d 0.00( 0.06%) 0.0001 -0.4774 -0.0010 0.0012 -0.0935 0.0084 0.8712 -0.0104 -0.0580 0.0120 0.0039 -0.0007 0.0034 0.0213 0.0124 ( 37.84%) 0.6151* H 22 s(100.00%) -1.0000 -0.0026 26. (1.98656) BD ( 1) C 12 - C 13 ( 49.96%) 0.7068* C 12 s( 27.51%)p 2.63( 72.45%)d 0.00( 0.04%) -0.0002 -0.5244 0.0080 -0.0012 -0.0309 -0.0219 -0.7972 -0.0083 -0.2959 0.0004 -0.0007 -0.0005 -0.0116 0.0157 0.0065 ( 50.04%) 0.7074* C 13 s( 27.49%)p 2.64( 72.47%)d 0.00( 0.04%) -0.0001 -0.5242 0.0087 -0.0012 0.0706 -0.0250 0.7908 0.0095 0.3058 0.0100 -0.0041 -0.0014 -0.0115 0.0154 0.0067 27. (1.98377) BD ( 1) C 12 - H 19 ( 61.81%) 0.7862* C 12 s( 22.48%)p 3.44( 77.45%)d 0.00( 0.07%) 0.0001 -0.4741 -0.0069 0.0011 -0.2055 -0.0092 0.0022 0.0082 0.8555 -0.0116 0.0004 0.0098 -0.0001 -0.0012 -0.0240 ( 38.19%) 0.6180* H 19 s(100.00%) -1.0000 -0.0018 28. (1.98316) BD ( 1) C 12 - H 20 ( 61.93%) 0.7870* C 12 s( 22.47%)p 3.45( 77.46%)d 0.00( 0.07%) -0.0001 0.4740 0.0067 -0.0010 0.6078 -0.0003 -0.4871 0.0026 0.4095 -0.0166 -0.0171 0.0145 -0.0116 0.0042 -0.0040 ( 38.07%) 0.6170* H 20 s(100.00%) 1.0000 0.0016 29. (1.98384) BD ( 1) C 13 - C 14 ( 49.55%) 0.7039* C 13 s( 26.99%)p 2.70( 72.96%)d 0.00( 0.04%) 0.0002 0.5195 -0.0055 0.0017 -0.7267 0.0089 0.4404 0.0300 -0.0808 -0.0072 -0.0158 0.0028 -0.0016 0.0086 -0.0101 ( 50.45%) 0.7103* C 14 s( 26.21%)p 2.81( 73.75%)d 0.00( 0.04%) 0.0001 0.5119 -0.0069 0.0010 0.7597 0.0156 -0.3974 0.0183 0.0435 -0.0024 -0.0165 0.0028 -0.0014 0.0057 -0.0099 30. (1.98421) BD ( 1) C 13 - H 17 ( 62.12%) 0.7881* C 13 s( 23.22%)p 3.30( 76.72%)d 0.00( 0.06%) -0.0000 0.4819 0.0009 -0.0013 0.6455 -0.0052 0.4218 -0.0048 -0.4150 0.0173 0.0160 -0.0149 -0.0101 0.0069 -0.0043 ( 37.88%) 0.6155* H 17 s(100.00%) 1.0000 0.0014 31. (1.98186) BD ( 1) C 13 - H 18 ( 61.71%) 0.7856* C 13 s( 22.24%)p 3.49( 77.69%)d 0.00( 0.07%) -0.0001 0.4714 0.0110 -0.0011 0.2206 0.0187 -0.0365 0.0115 0.8523 -0.0099 -0.0005 0.0098 -0.0023 0.0013 0.0244 ( 38.29%) 0.6188* H 18 s(100.00%) 1.0000 0.0024 32. (1.97050) BD ( 1) C 14 - H 15 ( 62.07%) 0.7878* C 14 s( 23.13%)p 3.32( 76.81%)d 0.00( 0.06%) 0.0003 -0.4808 -0.0090 0.0005 0.2113 -0.0034 -0.1239 -0.0211 0.8412 -0.0079 0.0005 -0.0113 0.0035 -0.0010 -0.0218 ( 37.93%) 0.6159* H 15 s(100.00%) -1.0000 -0.0034 33. (1.97458) BD ( 1) C 14 - H 16 ( 62.58%) 0.7911* C 14 s( 23.68%)p 3.22( 76.26%)d 0.00( 0.06%) -0.0001 0.4866 0.0039 -0.0007 0.0611 -0.0012 0.7846 -0.0032 0.3779 -0.0207 0.0010 0.0004 0.0174 -0.0164 -0.0033 ( 37.42%) 0.6117* H 16 s(100.00%) 1.0000 0.0022 34. (1.99932) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0003 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 35. (1.99932) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 36. (1.99927) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 37. (1.99909) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0002 -0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 38. (1.99881) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0001 -0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 39. (1.99918) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 40. (1.99880) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 41. (1.99908) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0002 -0.0000 -0.0002 -0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99927) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 43. (1.99933) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0002 -0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 44. (1.99934) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 45. (1.99917) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0002 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 46. (0.00347) RY*( 1) C 1 s( 2.79%)p31.42( 87.66%)d 3.42( 9.55%) 0.0000 -0.0155 0.1661 0.0092 -0.0333 -0.8138 0.0164 0.3795 0.0042 0.2626 0.1447 -0.1981 0.0653 -0.0484 0.1695 47. (0.00133) RY*( 2) C 1 s( 1.59%)p44.43( 70.50%)d17.59( 27.91%) -0.0000 0.0157 0.1238 0.0174 0.0055 0.1555 -0.0056 -0.2417 0.0104 0.7888 -0.3215 -0.0266 -0.1958 0.1876 0.3185 48. (0.00109) RY*( 3) C 1 s( 0.11%)p99.99( 94.29%)d50.66( 5.60%) 0.0000 -0.0016 0.0332 -0.0002 -0.0104 0.4393 -0.0205 0.8534 -0.0031 0.1450 0.0318 -0.0714 -0.2009 0.0641 -0.0739 49. (0.00034) RY*( 4) C 1 s( 89.61%)p 0.05( 4.57%)d 0.06( 5.82%) -0.0000 -0.0002 0.9431 0.0823 0.0086 0.0283 -0.0017 -0.0434 0.0111 -0.2069 -0.1284 0.1002 -0.1449 -0.0289 -0.0991 50. (0.00025) RY*( 5) C 1 s( 0.01%)p99.99( 2.14%)d99.99( 97.84%) 0.0000 -0.0006 -0.0035 0.0114 0.0014 -0.1055 -0.0018 -0.0961 -0.0015 -0.0326 0.4799 0.1535 -0.3564 0.7648 -0.1122 51. (0.00012) RY*( 6) C 1 s( 0.63%)p 5.93( 3.73%)d99.99( 95.64%) 0.0000 -0.0019 0.0603 0.0515 -0.0082 0.0074 -0.0253 0.1870 -0.0076 0.0387 -0.1507 0.5752 0.6843 0.3428 0.1310 52. (0.00006) RY*( 7) C 1 s( 7.57%)p 3.14( 23.74%)d 9.08( 68.69%) 53. (0.00001) RY*( 8) C 1 s( 3.00%)p 1.93( 5.79%)d30.46( 91.22%) 54. (0.00002) RY*( 9) C 1 s( 11.31%)p 0.43( 4.89%)d 7.41( 83.80%) 55. (0.00000) RY*(10) C 1 s( 83.43%)p 0.03( 2.87%)d 0.16( 13.70%) 56. (0.00345) RY*( 1) C 2 s( 2.41%)p36.97( 88.98%)d 3.58( 8.61%) 0.0000 -0.0152 0.1542 0.0077 -0.0138 -0.1971 -0.0150 -0.3757 -0.0313 -0.8417 -0.1102 -0.2451 -0.0900 -0.0142 0.0748 57. (0.00137) RY*( 2) C 2 s( 1.70%)p42.25( 71.90%)d15.51( 26.40%) -0.0000 0.0168 0.1267 0.0263 0.0127 0.7199 0.0017 0.3418 -0.0011 -0.2893 0.2635 -0.1900 0.1679 0.3356 0.1327 58. (0.00104) RY*( 3) C 2 s( 0.25%)p99.99( 92.26%)d30.50( 7.49%) -0.0000 0.0020 0.0494 0.0031 -0.0046 0.4311 0.0209 -0.8167 -0.0057 0.2632 0.2165 0.0147 -0.1302 -0.0220 0.1019 59. (0.00040) RY*( 4) C 2 s( 87.17%)p 0.06( 4.81%)d 0.09( 8.02%) -0.0000 -0.0014 0.9315 0.0629 0.0136 -0.1839 0.0049 0.0159 0.0023 0.1173 0.1787 0.1528 0.1125 0.0513 -0.0984 60. (0.00025) RY*( 5) C 2 s( 0.15%)p 9.22( 1.43%)d99.99( 98.42%) 0.0000 0.0001 0.0384 0.0085 -0.0012 -0.0417 0.0020 0.1020 0.0002 -0.0460 -0.0698 0.4390 -0.6726 0.4095 0.4081 61. (0.00010) RY*( 6) C 2 s( 0.11%)p48.77( 5.34%)d99.99( 94.55%) 62. (0.00007) RY*( 7) C 2 s( 10.91%)p 2.03( 22.16%)d 6.13( 66.93%) 63. (0.00002) RY*( 8) C 2 s( 12.33%)p 0.82( 10.07%)d 6.29( 77.60%) 64. (0.00000) RY*( 9) C 2 s( 84.25%)p 0.04( 3.05%)d 0.15( 12.70%) 65. (0.00001) RY*(10) C 2 s( 0.77%)p 0.22( 0.17%)d99.99( 99.07%) 66. (0.00490) RY*( 1) C 3 s( 4.28%)p21.03( 89.99%)d 1.34( 5.73%) 0.0000 -0.0143 0.2062 0.0096 -0.0129 -0.4676 -0.0259 -0.5599 0.0202 0.6054 -0.0510 -0.0702 0.0667 0.1434 0.1573 67. (0.00133) RY*( 2) C 3 s( 1.69%)p47.28( 80.02%)d10.81( 18.29%) -0.0000 0.0124 0.1272 0.0241 0.0102 -0.6397 0.0089 0.6192 0.0036 0.0857 0.0314 -0.1528 0.0986 -0.3817 0.0558 68. (0.00130) RY*( 3) C 3 s( 0.08%)p99.99( 82.53%)d99.99( 17.39%) -0.0000 0.0108 0.0225 0.0147 -0.0153 0.5503 0.0083 0.2595 -0.0060 0.6744 -0.0447 -0.3482 0.0653 -0.2002 -0.0795 69. (0.00032) RY*( 4) C 3 s( 83.37%)p 0.07( 5.88%)d 0.13( 10.76%) -0.0000 0.0002 0.9111 0.0598 0.0035 0.1521 0.0129 -0.0608 0.0065 -0.1781 -0.2112 0.0356 -0.1418 -0.1702 -0.1123 70. (0.00023) RY*( 5) C 3 s( 1.30%)p 4.44( 5.79%)d71.30( 92.91%) -0.0000 -0.0039 0.1118 0.0227 -0.0005 -0.0631 0.0050 -0.1533 0.0024 -0.1743 0.4711 -0.4630 0.4266 0.1109 -0.5463 71. (0.00013) RY*( 6) C 3 s( 0.69%)p22.07( 15.24%)d99.99( 84.07%) -0.0000 0.0110 0.0715 0.0409 0.0115 -0.1055 -0.0124 0.3684 0.0066 0.0721 -0.4125 -0.0895 -0.0310 0.7757 -0.2447 72. (0.00009) RY*( 7) C 3 s( 7.21%)p 1.73( 12.49%)d11.14( 80.30%) 73. (0.00004) RY*( 8) C 3 s( 8.19%)p 0.75( 6.18%)d10.45( 85.63%) 74. (0.00000) RY*( 9) C 3 s( 91.78%)p 0.01( 1.10%)d 0.08( 7.12%) 75. (0.00001) RY*(10) C 3 s( 1.45%)p 0.66( 0.95%)d67.34( 97.60%) 76. (0.00428) RY*( 1) C 4 s( 0.30%)p99.99( 88.89%)d36.15( 10.81%) 0.0000 -0.0286 0.0431 -0.0177 -0.0150 -0.6806 -0.0063 -0.2997 0.0304 0.5785 -0.1656 0.1872 0.0604 0.0115 -0.2046 77. (0.00310) RY*( 2) C 4 s( 0.29%)p99.99( 94.88%)d16.94( 4.83%) 0.0000 -0.0104 0.0474 0.0223 -0.0076 0.6000 -0.0067 0.0789 0.0123 0.7631 0.1841 0.0998 -0.0166 -0.0644 -0.0079 78. (0.00224) RY*( 3) C 4 s( 15.26%)p 4.58( 69.98%)d 0.97( 14.76%) 0.0000 -0.0117 0.3904 -0.0099 0.0073 0.2831 0.0101 -0.7751 -0.0048 -0.1369 -0.1682 -0.0652 0.1870 -0.2829 0.0056 79. (0.00101) RY*( 4) C 4 s( 40.72%)p 0.23( 9.51%)d 1.22( 49.77%) -0.0000 0.0067 0.6378 0.0175 0.0016 -0.0340 -0.0167 0.2946 -0.0124 0.0822 -0.5040 -0.0106 -0.3424 0.0806 0.3462 80. (0.00056) RY*( 5) C 4 s( 0.66%)p19.83( 13.10%)d99.99( 86.24%) -0.0000 0.0145 0.0778 -0.0187 0.0037 0.0816 -0.0036 0.3472 0.0058 -0.0607 -0.3420 0.3519 0.7735 -0.1018 -0.1139 81. (0.00026) RY*( 6) C 4 s( 38.05%)p 0.22( 8.34%)d 1.41( 53.61%) 0.0000 0.0046 0.6031 0.1296 -0.0019 -0.1699 -0.0211 0.2289 -0.0002 -0.0407 0.5329 -0.2465 0.1258 -0.1356 -0.3965 82. (0.00012) RY*( 7) C 4 s( 6.44%)p 0.76( 4.89%)d13.78( 88.68%) -0.0000 -0.0058 0.2320 0.1026 0.0033 0.0085 0.0234 -0.1893 0.0044 -0.1112 0.3686 0.5613 0.0786 0.6071 0.2472 83. (0.00007) RY*( 8) C 4 s( 0.24%)p28.19( 6.69%)d99.99( 93.08%) 84. (0.00002) RY*( 9) C 4 s( 0.03%)p99.99( 3.75%)d99.99( 96.22%) 85. (0.00001) RY*(10) C 4 s( 98.14%)p 0.00( 0.08%)d 0.02( 1.78%) 86. (0.00428) RY*( 1) C 5 s( 10.84%)p 7.47( 81.00%)d 0.75( 8.16%) -0.0000 -0.0227 0.3281 0.0164 0.0015 0.4759 0.0084 0.4782 0.0223 0.5952 -0.0018 -0.2520 -0.0780 -0.1054 0.0299 87. (0.00358) RY*( 2) C 5 s( 0.50%)p99.99( 86.25%)d26.40( 13.24%) -0.0000 -0.0132 0.0604 -0.0346 -0.0202 0.2236 -0.0009 0.5865 -0.0031 -0.6842 0.3361 0.0588 -0.0419 -0.1158 0.0299 88. (0.00257) RY*( 3) C 5 s( 21.50%)p 3.12( 67.04%)d 0.53( 11.46%) 0.0000 -0.0028 0.4622 -0.0373 -0.0016 -0.7701 0.0208 0.2568 -0.0049 0.1046 0.2591 -0.1731 0.0301 0.1161 0.0561 89. (0.00142) RY*( 4) C 5 s( 49.10%)p 0.82( 40.27%)d 0.22( 10.62%) 0.0000 0.0215 0.6963 0.0763 0.0076 0.3143 0.0025 -0.5287 -0.0049 -0.1558 0.2949 0.0886 0.0285 0.0900 0.0498 90. (0.00052) RY*( 5) C 5 s( 17.87%)p 0.35( 6.18%)d 4.25( 75.95%) -0.0000 -0.0073 0.4196 -0.0506 0.0120 -0.1045 0.0101 0.0751 0.0023 -0.2121 -0.7203 0.1485 -0.0677 -0.3904 -0.2482 91. (0.00034) RY*( 6) C 5 s( 0.11%)p11.53( 1.25%)d99.99( 98.64%) -0.0000 -0.0046 0.0261 -0.0195 0.0064 -0.0510 -0.0060 0.0485 -0.0131 0.0856 -0.0391 0.4520 -0.7894 0.1562 0.3647 92. (0.00013) RY*( 7) C 5 s( 5.19%)p 1.43( 7.43%)d16.85( 87.39%) -0.0000 -0.0139 0.0979 0.2052 -0.0129 0.0802 -0.0196 0.2592 0.0016 0.0097 -0.2446 0.3849 0.3206 0.7360 -0.1461 93. (0.00008) RY*( 8) C 5 s( 1.77%)p 5.24( 9.29%)d50.20( 88.94%) 94. (0.00002) RY*( 9) C 5 s( 92.78%)p 0.01( 0.91%)d 0.07( 6.32%) 95. (0.00003) RY*(10) C 5 s( 0.47%)p 0.99( 0.47%)d99.99( 99.06%) 96. (0.00436) RY*( 1) C 6 s( 0.74%)p99.99( 92.00%)d 9.84( 7.27%) 0.0000 -0.0096 0.0854 0.0018 0.0244 0.5694 0.0175 0.5754 -0.0230 -0.5131 -0.1143 -0.0543 0.1244 0.1565 0.1290 97. (0.00158) RY*( 2) C 6 s( 4.96%)p16.22( 80.41%)d 2.95( 14.64%) -0.0000 -0.0104 0.2219 -0.0147 0.0150 -0.7192 -0.0004 0.4747 0.0122 -0.2472 -0.0389 0.3005 -0.1872 0.1356 0.0338 98. (0.00111) RY*( 3) C 6 s( 19.91%)p 2.85( 56.71%)d 1.17( 23.38%) -0.0000 0.0099 0.4449 0.0317 0.0147 -0.1661 -0.0109 -0.4314 -0.0002 -0.5942 -0.1212 -0.3573 0.0976 -0.2862 -0.0061 99. (0.00033) RY*( 4) C 6 s( 34.92%)p 0.46( 16.08%)d 1.40( 49.01%) -0.0000 -0.0012 0.5902 0.0292 -0.0003 0.1899 -0.0108 0.1061 -0.0033 0.3366 0.1263 0.2414 -0.0819 -0.4405 0.4638 100. (0.00026) RY*( 5) C 6 s( 27.37%)p 0.53( 14.52%)d 2.12( 58.10%) -0.0000 -0.0042 0.5231 0.0110 -0.0042 0.0422 -0.0104 0.2232 -0.0042 0.3058 0.1431 -0.2862 0.1402 0.1770 -0.6540 101. (0.00011) RY*( 6) C 6 s( 0.00%)p 1.00( 13.51%)d 6.40( 86.49%) -0.0000 0.0050 -0.0026 0.0018 0.0103 0.0985 0.0013 -0.1631 0.0218 -0.3134 0.7940 0.4310 0.1181 0.0061 -0.1861 102. (0.00005) RY*( 7) C 6 s( 10.53%)p 1.82( 19.14%)d 6.68( 70.33%) 103. (0.00001) RY*( 8) C 6 s( 0.83%)p 3.42( 2.85%)d99.99( 96.31%) 104. (0.00001) RY*( 9) C 6 s( 97.10%)p 0.01( 1.02%)d 0.02( 1.88%) 105. (0.00001) RY*(10) C 6 s( 3.66%)p 1.08( 3.95%)d25.24( 92.39%) 106. (0.00124) RY*( 1) H 7 s(100.00%) -0.0020 1.0000 107. (0.00197) RY*( 1) H 8 s(100.00%) -0.0039 1.0000 108. (0.00413) RY*( 1) C 9 s( 11.75%)p 6.88( 80.87%)d 0.63( 7.37%) -0.0000 -0.0255 0.3418 0.0060 0.0071 -0.6183 0.0037 0.6319 0.0125 0.1640 -0.1326 0.1637 -0.0794 -0.1498 0.0252 109. (0.00366) RY*( 2) C 9 s( 0.08%)p99.99( 91.58%)d99.99( 8.35%) -0.0000 -0.0040 0.0229 0.0149 -0.0024 0.2816 0.0112 0.0434 0.0117 0.9134 0.2024 0.1525 -0.0677 0.0837 -0.0875 110. (0.00287) RY*( 3) C 9 s( 3.14%)p26.90( 84.54%)d 3.92( 12.32%) 0.0000 -0.0095 0.1678 -0.0564 0.0145 0.6898 0.0133 0.5721 -0.0013 -0.2047 -0.2956 0.1370 0.0961 0.0788 -0.0406 111. (0.00166) RY*( 4) C 9 s( 68.25%)p 0.30( 20.62%)d 0.16( 11.13%) 0.0000 0.0191 0.8245 0.0485 -0.0089 0.0485 0.0149 -0.4501 -0.0066 0.0313 -0.2733 0.0596 -0.0133 0.1470 0.1063 112. (0.00057) RY*( 5) C 9 s( 14.81%)p 0.57( 8.38%)d 5.19( 76.81%) -0.0000 -0.0063 0.3817 -0.0489 -0.0109 0.1706 0.0109 0.0916 0.0053 -0.2146 0.7596 -0.0866 -0.2219 -0.3500 -0.1085 113. (0.00034) RY*( 6) C 9 s( 1.38%)p 0.79( 1.08%)d70.77( 97.54%) 0.0000 0.0034 0.0887 0.0768 0.0042 -0.0733 0.0093 -0.0727 0.0061 0.0075 0.0626 0.1426 0.7796 -0.1957 -0.5523 114. (0.00013) RY*( 7) C 9 s( 4.31%)p 1.36( 5.85%)d20.84( 89.84%) -0.0000 -0.0153 0.1129 0.1736 0.0129 -0.1164 -0.0202 0.2050 0.0014 -0.0482 0.2648 -0.4162 0.1113 0.7838 -0.1682 115. (0.00008) RY*( 8) C 9 s( 0.74%)p 7.79( 5.77%)d99.99( 93.49%) 116. (0.00002) RY*( 9) C 9 s( 95.56%)p 0.01( 0.68%)d 0.04( 3.76%) 117. (0.00002) RY*(10) C 9 s( 0.10%)p 7.00( 0.71%)d99.99( 99.19%) 118. (0.00394) RY*( 1) C 10 s( 0.32%)p99.99( 88.08%)d35.85( 11.60%) 0.0000 -0.0274 0.0467 -0.0174 0.0241 0.6914 -0.0080 -0.3072 0.0256 0.5542 0.1755 -0.2502 0.0397 -0.0072 -0.1447 119. (0.00298) RY*( 2) C 10 s( 0.16%)p99.99( 93.08%)d43.24( 6.76%) -0.0000 0.0026 0.0307 -0.0247 -0.0089 0.3651 0.0144 -0.4584 -0.0051 -0.7662 0.2271 0.0890 0.0486 -0.0236 -0.0719 120. (0.00202) RY*( 3) C 10 s( 10.80%)p 7.14( 77.13%)d 1.12( 12.07%) 0.0000 -0.0157 0.3279 -0.0162 -0.0061 -0.5324 0.0073 -0.6647 0.0021 0.2143 0.1189 0.0071 0.1780 -0.2735 -0.0082 121. (0.00105) RY*( 4) C 10 s( 41.64%)p 0.11( 4.53%)d 1.29( 53.83%) 0.0000 0.0055 0.6448 0.0256 -0.0052 0.0536 -0.0146 0.2044 -0.0125 0.0140 0.4575 0.1027 -0.4539 0.0769 0.3263 122. (0.00055) RY*( 5) C 10 s( 0.55%)p27.68( 15.15%)d99.99( 84.30%) -0.0000 0.0170 0.0715 -0.0087 -0.0028 -0.0546 -0.0057 0.3753 0.0058 -0.0873 0.5088 -0.3247 0.6786 -0.1348 0.0012 123. (0.00022) RY*( 6) C 10 s( 41.01%)p 0.16( 6.41%)d 1.28( 52.58%) 0.0000 0.0066 0.6246 0.1413 0.0043 0.1385 -0.0227 0.1938 -0.0022 -0.0827 -0.4356 0.1003 0.1809 -0.1193 -0.5282 124. (0.00015) RY*( 7) C 10 s( 2.62%)p 2.63( 6.88%)d34.55( 90.50%) -0.0000 -0.0015 0.1617 0.0056 0.0100 -0.1859 0.0193 -0.1338 0.0059 -0.1260 -0.1093 -0.6492 -0.0679 0.6766 -0.0953 125. (0.00008) RY*( 8) C 10 s( 5.25%)p 0.98( 5.16%)d17.05( 89.58%) 126. (0.00003) RY*( 9) C 10 s( 0.46%)p 7.17( 3.30%)d99.99( 96.24%) 127. (0.00001) RY*(10) C 10 s( 97.30%)p 0.00( 0.38%)d 0.02( 2.33%) 128. (0.00420) RY*( 1) C 11 s( 4.01%)p22.19( 89.03%)d 1.73( 6.96%) 0.0000 -0.0137 0.1996 0.0089 0.0107 0.5709 -0.0301 -0.6219 0.0120 0.4202 0.0054 0.1195 -0.0384 0.1585 0.1692 129. (0.00141) RY*( 2) C 11 s( 1.88%)p37.19( 69.93%)d14.99( 28.19%) -0.0000 0.0178 0.1323 0.0312 -0.0002 0.2848 0.0163 0.5922 0.0000 0.5169 0.0520 0.3335 0.1747 -0.3621 -0.0794 130. (0.00124) RY*( 3) C 11 s( 0.51%)p99.99( 93.57%)d11.57( 5.92%) -0.0000 -0.0019 0.0714 0.0031 -0.0176 0.7086 0.0030 0.2286 0.0091 -0.6172 0.0098 -0.1737 -0.0087 -0.1139 0.1258 131. (0.00040) RY*( 4) C 11 s( 42.03%)p 0.11( 4.79%)d 1.27( 53.18%) -0.0000 0.0045 0.6473 0.0359 0.0031 -0.1870 0.0019 0.1034 0.0025 0.0473 0.5445 -0.2632 -0.3064 -0.0408 0.2655 132. (0.00024) RY*( 5) C 11 s( 44.18%)p 0.26( 11.61%)d 1.00( 44.21%) -0.0000 -0.0048 0.6636 0.0380 0.0033 -0.1057 0.0095 -0.1804 0.0087 -0.2687 -0.2473 0.2446 0.3359 -0.0647 -0.4518 133. (0.00010) RY*( 6) C 11 s( 0.13%)p72.56( 9.62%)d99.99( 90.24%) -0.0000 0.0075 -0.0075 0.0348 -0.0193 0.1664 -0.0083 0.2593 0.0069 0.0290 0.2600 0.0946 -0.1629 0.7494 -0.4877 134. (0.00008) RY*( 7) C 11 s( 7.00%)p 1.60( 11.23%)d11.68( 81.77%) 135. (0.00003) RY*( 8) C 11 s( 6.64%)p 1.40( 9.29%)d12.65( 84.07%) 136. (0.00001) RY*( 9) C 11 s( 92.95%)p 0.01( 0.93%)d 0.07( 6.12%) 137. (0.00002) RY*(10) C 11 s( 0.71%)p 0.23( 0.16%)d99.99( 99.13%) 138. (0.00346) RY*( 1) C 12 s( 0.08%)p99.99( 92.26%)d99.99( 7.66%) -0.0000 -0.0008 0.0276 -0.0014 0.0058 0.3192 -0.0139 -0.3587 0.0261 0.8314 0.1138 -0.1603 0.0761 -0.0238 0.1778 139. (0.00185) RY*( 2) C 12 s( 0.94%)p87.40( 81.74%)d18.52( 17.32%) 0.0000 -0.0171 0.0951 -0.0049 0.0100 0.6366 -0.0032 -0.4656 -0.0064 -0.4419 0.3251 0.1908 0.0424 -0.1369 -0.1029 140. (0.00100) RY*( 3) C 12 s( 0.13%)p99.99( 96.00%)d29.99( 3.87%) -0.0000 0.0009 0.0358 -0.0024 0.0109 -0.5983 0.0191 -0.7676 0.0044 -0.1110 -0.1227 -0.0188 0.0762 -0.1215 0.0521 141. (0.00051) RY*( 4) C 12 s( 74.83%)p 0.01( 0.40%)d 0.33( 24.77%) -0.0000 0.0010 0.8628 0.0617 -0.0173 0.0410 0.0076 0.0432 0.0071 -0.0094 -0.2577 0.1911 0.2167 0.2397 0.2009 142. (0.00030) RY*( 5) C 12 s( 19.12%)p 0.00( 0.06%)d 4.23( 80.82%) -0.0000 0.0016 0.4320 0.0674 -0.0018 -0.0030 0.0002 0.0237 -0.0006 0.0021 0.0120 -0.5230 -0.5049 -0.4047 -0.3404 143. (0.00011) RY*( 6) C 12 s( 0.56%)p 5.93( 3.32%)d99.99( 96.13%) -0.0000 0.0006 0.0692 0.0282 0.0167 -0.1291 0.0211 -0.1108 0.0074 -0.0587 0.4844 -0.2089 -0.3320 0.7566 0.0175 144. (0.00003) RY*( 7) C 12 s( 14.15%)p 1.10( 15.56%)d 4.97( 70.29%) 145. (0.00001) RY*( 8) C 12 s( 0.22%)p 4.52( 0.98%)d99.99( 98.80%) 146. (0.00001) RY*( 9) C 12 s( 89.80%)p 0.02( 2.06%)d 0.09( 8.14%) 147. (0.00001) RY*(10) C 12 s( 0.21%)p37.68( 7.80%)d99.99( 91.99%) 148. (0.00336) RY*( 1) C 13 s( 2.69%)p32.74( 88.02%)d 3.46( 9.29%) 0.0000 -0.0197 0.1626 0.0070 0.0235 0.4834 0.0147 0.3417 -0.0273 -0.7269 -0.1363 0.1644 0.0468 -0.1002 0.1873 149. (0.00156) RY*( 2) C 13 s( 1.00%)p76.43( 76.30%)d22.74( 22.70%) -0.0000 0.0155 0.0980 0.0121 -0.0099 -0.6470 -0.0040 -0.2372 -0.0033 -0.5367 0.3224 0.1514 0.0025 0.2617 0.1780 150. (0.00101) RY*( 3) C 13 s( 0.28%)p99.99( 95.25%)d16.17( 4.48%) 0.0000 -0.0010 0.0525 -0.0027 0.0116 -0.4231 -0.0223 0.8694 -0.0040 0.1303 0.0828 -0.0815 0.1580 -0.0776 0.0162 151. (0.00040) RY*( 4) C 13 s( 71.90%)p 0.04( 2.89%)d 0.35( 25.21%) -0.0000 0.0007 0.8450 0.0705 -0.0126 0.0566 -0.0047 -0.0077 -0.0043 0.1595 0.2605 0.1597 -0.3197 -0.1391 -0.1928 152. (0.00026) RY*( 5) C 13 s( 13.38%)p 0.36( 4.77%)d 6.12( 81.85%) -0.0000 -0.0025 0.3647 0.0274 -0.0102 0.1867 0.0015 -0.0823 -0.0026 0.0773 0.1319 -0.5012 0.5986 0.3692 0.2350 153. (0.00011) RY*( 6) C 13 s( 2.04%)p 1.28( 2.60%)d46.81( 95.36%) 0.0000 -0.0001 0.1340 0.0490 0.0099 -0.0523 -0.0256 0.1441 -0.0084 0.0408 -0.5404 -0.0326 -0.4051 0.7041 0.0249 154. (0.00005) RY*( 7) C 13 s( 13.58%)p 1.17( 15.87%)d 5.20( 70.55%) 155. (0.00001) RY*( 8) C 13 s( 82.41%)p 0.01( 1.12%)d 0.20( 16.47%) 156. (0.00001) RY*( 9) C 13 s( 1.88%)p 4.09( 7.69%)d48.10( 90.43%) 157. (0.00001) RY*(10) C 13 s( 10.91%)p 0.52( 5.65%)d 7.65( 83.43%) 158. (0.00287) RY*( 1) C 14 s( 0.56%)p99.99( 87.81%)d20.87( 11.64%) 0.0000 -0.0099 0.0733 0.0102 0.0072 0.0340 0.0238 0.5505 0.0255 0.7567 -0.0179 0.0809 -0.1859 0.1725 0.2126 159. (0.00191) RY*( 2) C 14 s( 3.79%)p21.94( 83.23%)d 3.42( 12.97%) -0.0000 0.0088 0.1908 0.0380 -0.0055 0.7269 -0.0045 -0.4782 0.0063 0.2741 0.0045 0.0352 -0.1478 -0.2816 0.1653 160. (0.00123) RY*( 3) C 14 s( 10.03%)p 7.97( 79.96%)d 1.00( 10.00%) -0.0000 -0.0119 0.3156 -0.0251 -0.0143 0.5374 -0.0017 0.5369 0.0084 -0.4714 0.1237 -0.1993 -0.0275 0.2099 -0.0149 161. (0.00052) RY*( 4) C 14 s( 65.99%)p 0.20( 13.41%)d 0.31( 20.60%) 0.0000 0.0008 0.8122 0.0119 0.0033 -0.3541 -0.0158 0.0190 0.0098 -0.0895 -0.2311 0.1118 -0.1113 -0.3244 0.1499 162. (0.00034) RY*( 5) C 14 s( 1.83%)p 0.42( 0.77%)d53.29( 97.40%) -0.0000 -0.0008 0.1316 0.0312 -0.0031 0.0711 -0.0044 0.0500 0.0016 0.0105 0.4019 0.7892 0.0849 0.0124 -0.4269 163. (0.00008) RY*( 6) C 14 s( 16.94%)p 0.61( 10.29%)d 4.30( 72.78%) 164. (0.00006) RY*( 7) C 14 s( 3.87%)p 3.17( 12.26%)d21.68( 83.88%) 165. (0.00002) RY*( 8) C 14 s( 7.46%)p 1.32( 9.84%)d11.08( 82.70%) 166. (0.00000) RY*( 9) C 14 s( 89.14%)p 0.03( 2.57%)d 0.09( 8.29%) 167. (0.00001) RY*(10) C 14 s( 0.42%)p 0.13( 0.05%)d99.99( 99.53%) 168. (0.00155) RY*( 1) H 15 s(100.00%) -0.0034 1.0000 169. (0.00128) RY*( 1) H 16 s(100.00%) -0.0022 1.0000 170. (0.00106) RY*( 1) H 17 s(100.00%) -0.0014 1.0000 171. (0.00146) RY*( 1) H 18 s(100.00%) -0.0024 1.0000 172. (0.00132) RY*( 1) H 19 s(100.00%) -0.0018 1.0000 173. (0.00129) RY*( 1) H 20 s(100.00%) -0.0016 1.0000 174. (0.00152) RY*( 1) H 21 s(100.00%) -0.0027 1.0000 175. (0.00140) RY*( 1) H 22 s(100.00%) -0.0026 1.0000 176. (0.00187) RY*( 1) H 23 s(100.00%) -0.0049 1.0000 177. (0.00206) RY*( 1) H 24 s(100.00%) -0.0050 1.0000 178. (0.00142) RY*( 1) H 25 s(100.00%) -0.0024 1.0000 179. (0.00167) RY*( 1) H 26 s(100.00%) -0.0029 1.0000 180. (0.00181) RY*( 1) H 27 s(100.00%) -0.0034 1.0000 181. (0.00115) RY*( 1) H 28 s(100.00%) -0.0015 1.0000 182. (0.00183) RY*( 1) H 29 s(100.00%) -0.0032 1.0000 183. (0.00124) RY*( 1) H 30 s(100.00%) -0.0020 1.0000 184. (0.01455) BD*( 1) C 1 - C 2 ( 49.94%) 0.7067* C 1 s( 27.28%)p 2.66( 72.68%)d 0.00( 0.04%) -0.0002 -0.5223 0.0068 -0.0014 0.1764 0.0246 0.7840 0.0070 -0.2833 0.0095 -0.0055 0.0022 0.0117 0.0147 0.0062 ( 50.06%) -0.7075* C 2 s( 27.10%)p 2.69( 72.86%)d 0.00( 0.04%) -0.0002 -0.5205 0.0073 -0.0014 -0.1753 0.0203 -0.7883 -0.0091 0.2751 0.0163 -0.0080 0.0025 0.0103 0.0143 0.0074 185. (0.01581) BD*( 1) C 1 - C 6 ( 50.48%) 0.7105* C 1 s( 26.99%)p 2.70( 72.96%)d 0.00( 0.05%) 0.0003 0.5195 -0.0068 0.0016 0.4708 -0.0065 0.4418 0.0271 0.5586 -0.0015 0.0099 0.0138 0.0121 0.0012 0.0037 ( 49.52%) -0.7037* C 6 s( 26.77%)p 2.73( 73.19%)d 0.00( 0.04%) 0.0001 0.5173 -0.0071 0.0010 -0.4964 -0.0118 -0.4049 0.0174 -0.5664 -0.0166 0.0103 0.0110 0.0133 -0.0015 0.0016 186. (0.01505) BD*( 1) C 1 - H 29 ( 38.38%) 0.6195* C 1 s( 22.68%)p 3.41( 77.25%)d 0.00( 0.07%) -0.0001 0.4761 0.0092 -0.0012 0.4318 -0.0184 -0.0555 0.0121 -0.7632 -0.0053 -0.0019 -0.0200 0.0030 0.0057 0.0157 ( 61.62%) -0.7850* H 29 s(100.00%) 1.0000 0.0032 187. (0.01188) BD*( 1) C 1 - H 30 ( 37.97%) 0.6162* C 1 s( 23.00%)p 3.34( 76.93%)d 0.00( 0.07%) -0.0001 0.4796 0.0019 -0.0013 -0.7477 0.0152 0.4309 -0.0060 -0.1558 -0.0107 -0.0189 0.0061 -0.0038 0.0106 -0.0114 ( 62.03%) -0.7876* H 30 s(100.00%) 1.0000 0.0020 188. (0.01417) BD*( 1) C 2 - C 3 ( 50.08%) 0.7077* C 2 s( 27.13%)p 2.68( 72.82%)d 0.00( 0.04%) 0.0002 0.5209 -0.0067 0.0014 0.7084 -0.0066 -0.4600 -0.0260 0.1185 -0.0053 -0.0157 0.0044 -0.0024 0.0082 -0.0097 ( 49.92%) -0.7065* C 3 s( 26.98%)p 2.70( 72.97%)d 0.00( 0.04%) 0.0001 0.5194 -0.0068 0.0015 -0.7173 -0.0196 0.4507 -0.0159 -0.1066 -0.0075 -0.0170 0.0030 -0.0022 0.0058 -0.0094 189. (0.01607) BD*( 1) C 2 - H 27 ( 38.44%) 0.6200* C 2 s( 22.68%)p 3.41( 77.26%)d 0.00( 0.07%) -0.0001 0.4761 0.0088 -0.0012 -0.4455 -0.0146 0.0482 -0.0110 0.7558 -0.0134 -0.0013 -0.0193 0.0027 0.0054 0.0165 ( 61.56%) -0.7846* H 27 s(100.00%) 1.0000 0.0034 190. (0.00993) BD*( 1) C 2 - H 28 ( 37.92%) 0.6158* C 2 s( 23.04%)p 3.34( 76.89%)d 0.00( 0.07%) -0.0001 0.4800 0.0024 -0.0012 -0.5175 -0.0023 -0.4040 0.0049 -0.5809 0.0197 0.0121 0.0171 0.0139 0.0031 0.0048 ( 62.08%) -0.7879* H 28 s(100.00%) 1.0000 0.0015 191. (0.02168) BD*( 1) C 3 - C 4 ( 50.28%) 0.7091* C 3 s( 27.24%)p 2.67( 72.72%)d 0.00( 0.05%) 0.0003 0.5218 -0.0071 0.0014 0.5141 0.0083 0.3544 -0.0165 0.5803 0.0123 0.0092 0.0149 0.0110 0.0025 0.0044 ( 49.72%) -0.7052* C 4 s( 28.72%)p 2.48( 71.24%)d 0.00( 0.04%) -0.0000 0.5358 -0.0096 0.0019 -0.4594 -0.0088 -0.4310 -0.0275 -0.5608 0.0150 0.0083 0.0144 0.0085 0.0034 0.0077 192. (0.01392) BD*( 1) C 3 - H 25 ( 37.94%) 0.6160* C 3 s( 22.63%)p 3.42( 77.31%)d 0.00( 0.07%) -0.0001 0.4757 0.0020 -0.0012 -0.2063 0.0093 -0.8158 0.0059 0.2540 -0.0163 0.0091 -0.0037 -0.0123 -0.0179 -0.0091 ( 62.06%) -0.7878* H 25 s(100.00%) 1.0000 0.0024 193. (0.01606) BD*( 1) C 3 - H 26 ( 38.33%) 0.6191* C 3 s( 23.10%)p 3.33( 76.84%)d 0.00( 0.07%) 0.0001 -0.4805 -0.0090 0.0012 -0.4211 0.0070 0.0653 0.0241 0.7656 -0.0044 0.0008 0.0182 -0.0018 -0.0048 -0.0173 ( 61.67%) -0.7853* H 26 s(100.00%) -1.0000 -0.0029 194. (0.02224) BD*( 1) C 4 - C 5 ( 49.59%) 0.7042* C 4 s( 22.47%)p 3.45( 77.47%)d 0.00( 0.06%) -0.0002 -0.4738 -0.0120 0.0003 0.0690 0.0134 -0.8634 -0.0066 0.1543 -0.0229 0.0001 -0.0006 0.0089 0.0202 0.0111 ( 50.41%) -0.7100* C 5 s( 27.66%)p 2.61( 72.28%)d 0.00( 0.05%) 0.0004 -0.5258 -0.0125 0.0025 0.2348 0.0130 0.7754 -0.0143 -0.2569 -0.0101 -0.0025 0.0005 0.0091 0.0172 0.0111 195. (0.01951) BD*( 1) C 4 - C 10 ( 50.14%) 0.7081* C 4 s( 24.70%)p 3.05( 75.25%)d 0.00( 0.05%) 0.0001 0.4969 -0.0059 -0.0003 0.8387 -0.0076 -0.2141 -0.0188 -0.0461 0.0248 -0.0013 -0.0046 0.0002 0.0196 -0.0116 ( 49.86%) -0.7061* C 10 s( 25.51%)p 2.92( 74.44%)d 0.00( 0.05%) 0.0001 0.5050 -0.0056 -0.0003 -0.8329 0.0126 -0.2051 -0.0194 0.0866 0.0244 -0.0001 -0.0028 -0.0004 0.0196 -0.0115 196. (0.02512) BD*( 1) C 4 - H 24 ( 37.66%) 0.6137* C 4 s( 23.99%)p 3.17( 75.94%)d 0.00( 0.06%) 0.0002 -0.4898 -0.0033 0.0010 0.2824 -0.0066 0.1457 0.0108 -0.8112 0.0130 -0.0017 0.0139 0.0013 -0.0024 -0.0210 ( 62.34%) -0.7896* H 24 s(100.00%) -1.0000 -0.0050 197. (0.03570) BD*( 1) C 5 - C 6 ( 49.94%) 0.7067* C 5 s( 35.00%)p 1.86( 64.97%)d 0.00( 0.03%) 0.0001 -0.5916 0.0042 -0.0002 0.5887 -0.0107 -0.5202 -0.0106 0.1791 -0.0118 0.0134 -0.0071 0.0054 -0.0035 0.0059 ( 50.06%) -0.7075* C 6 s( 27.09%)p 2.69( 72.86%)d 0.00( 0.05%) -0.0001 -0.5204 0.0109 -0.0007 -0.6547 -0.0129 0.4873 -0.0066 -0.2492 -0.0139 0.0179 -0.0078 0.0065 -0.0028 0.0085 198. (0.02268) BD*( 1) C 5 - C 9 ( 50.02%) 0.7072* C 5 s( 37.17%)p 1.69( 62.79%)d 0.00( 0.04%) -0.0001 0.6096 -0.0094 0.0023 0.7724 0.0084 0.1719 0.0340 -0.0232 -0.0066 0.0013 -0.0023 -0.0003 0.0172 -0.0098 ( 49.98%) -0.7070* C 9 s( 37.26%)p 1.68( 62.70%)d 0.00( 0.04%) -0.0000 0.6104 -0.0087 0.0022 -0.7629 -0.0078 0.1843 0.0328 0.0995 -0.0036 -0.0018 -0.0025 -0.0004 0.0171 -0.0097 199. (0.09986) BD*( 2) C 5 - C 9 ( 50.21%) 0.7086* C 5 s( 0.03%)p99.99( 99.88%)d 2.95( 0.09%) -0.0001 -0.0154 -0.0076 -0.0012 -0.0285 -0.0091 0.3123 -0.0107 0.9488 -0.0090 0.0108 0.0269 -0.0050 0.0030 -0.0020 ( 49.79%) -0.7056* C 9 s( 0.01%)p 1.00( 99.91%)d 0.00( 0.08%) 0.0000 0.0073 -0.0051 -0.0012 0.2055 0.0016 0.3315 -0.0122 0.9202 -0.0080 -0.0107 -0.0263 -0.0035 -0.0012 0.0051 200. (0.01193) BD*( 1) C 6 - H 7 ( 37.73%) 0.6142* C 6 s( 23.95%)p 3.17( 75.99%)d 0.00( 0.06%) 0.0002 -0.4894 -0.0038 0.0008 -0.2960 0.0153 -0.7437 0.0026 0.3445 -0.0156 -0.0131 0.0066 0.0141 0.0117 0.0066 ( 62.27%) -0.7891* H 7 s(100.00%) -1.0000 -0.0020 201. (0.01873) BD*( 1) C 6 - H 8 ( 37.96%) 0.6161* C 6 s( 22.16%)p 3.51( 77.77%)d 0.00( 0.06%) 0.0001 -0.4707 -0.0097 0.0005 0.4853 -0.0088 -0.2107 -0.0229 -0.7050 0.0098 0.0038 0.0191 -0.0057 -0.0056 -0.0142 ( 62.04%) -0.7877* H 8 s(100.00%) -1.0000 -0.0039 202. (0.02204) BD*( 1) C 9 - C 10 ( 50.40%) 0.7099* C 9 s( 27.86%)p 2.59( 72.09%)d 0.00( 0.05%) -0.0004 0.5276 0.0152 -0.0023 0.2626 0.0077 -0.7774 0.0107 0.2175 0.0071 -0.0030 -0.0001 -0.0081 -0.0176 -0.0112 ( 49.60%) -0.7043* C 10 s( 21.75%)p 3.59( 78.19%)d 0.00( 0.06%) 0.0002 0.4662 0.0126 -0.0002 0.0546 0.0134 0.8727 0.0067 -0.1290 0.0221 -0.0002 -0.0009 -0.0085 -0.0208 -0.0115 203. (0.03497) BD*( 1) C 9 - C 14 ( 49.95%) 0.7068* C 9 s( 34.75%)p 1.88( 65.22%)d 0.00( 0.03%) 0.0001 -0.5894 0.0068 -0.0002 -0.5532 0.0147 -0.5006 -0.0138 0.3085 -0.0041 -0.0113 0.0103 0.0084 -0.0027 0.0022 ( 50.05%) -0.7074* C 14 s( 26.95%)p 2.71( 72.99%)d 0.00( 0.05%) -0.0001 -0.5191 0.0104 -0.0006 0.6110 0.0136 0.4581 -0.0073 -0.3826 -0.0104 -0.0159 0.0120 0.0102 -0.0016 0.0037 204. (0.02087) BD*( 1) C 10 - C 11 ( 49.74%) 0.7053* C 10 s( 28.58%)p 2.50( 71.38%)d 0.00( 0.04%) 0.0000 -0.5345 0.0098 -0.0018 -0.3570 -0.0065 0.4037 0.0292 0.6499 -0.0105 0.0060 0.0130 -0.0080 -0.0024 -0.0125 ( 50.26%) -0.7089* C 11 s( 27.15%)p 2.68( 72.80%)d 0.00( 0.04%) -0.0003 -0.5211 0.0049 -0.0014 0.4157 0.0074 -0.2861 0.0205 -0.6876 -0.0106 0.0057 0.0140 -0.0105 -0.0019 -0.0103 205. (0.02555) BD*( 1) C 10 - H 23 ( 37.67%) 0.6138* C 10 s( 24.05%)p 3.16( 75.89%)d 0.00( 0.06%) 0.0002 -0.4904 -0.0031 0.0010 -0.4179 0.0109 0.1775 0.0114 -0.7432 0.0101 0.0029 -0.0187 0.0025 -0.0051 -0.0158 ( 62.33%) -0.7895* H 23 s(100.00%) -1.0000 -0.0049 206. (0.01337) BD*( 1) C 11 - C 12 ( 49.76%) 0.7054* C 11 s( 27.21%)p 2.67( 72.75%)d 0.00( 0.04%) -0.0001 -0.5215 0.0097 -0.0012 -0.7674 -0.0166 -0.3623 0.0149 0.0819 0.0134 -0.0153 0.0020 0.0014 -0.0094 0.0099 ( 50.24%) -0.7088* C 12 s( 27.52%)p 2.63( 72.43%)d 0.00( 0.04%) -0.0002 -0.5246 0.0084 -0.0012 0.7657 0.0012 0.3549 0.0209 -0.1074 0.0117 -0.0133 0.0041 0.0019 -0.0115 0.0098 207. (0.01477) BD*( 1) C 11 - H 21 ( 38.35%) 0.6193* C 11 s( 22.80%)p 3.38( 77.13%)d 0.00( 0.07%) -0.0001 0.4774 0.0106 -0.0009 -0.4778 0.0057 0.1620 -0.0246 -0.7184 -0.0026 -0.0056 0.0193 -0.0082 0.0052 0.0132 ( 61.65%) -0.7852* H 21 s(100.00%) 1.0000 0.0027 208. (0.01477) BD*( 1) C 11 - H 22 ( 37.84%) 0.6151* C 11 s( 22.79%)p 3.39( 77.15%)d 0.00( 0.06%) -0.0001 0.4774 0.0010 -0.0012 0.0935 -0.0084 -0.8712 0.0104 0.0580 -0.0120 -0.0039 0.0007 -0.0034 -0.0213 -0.0124 ( 62.16%) -0.7884* H 22 s(100.00%) 1.0000 0.0026 209. (0.01409) BD*( 1) C 12 - C 13 ( 50.04%) 0.7074* C 12 s( 27.51%)p 2.63( 72.45%)d 0.00( 0.04%) -0.0002 -0.5244 0.0080 -0.0012 -0.0309 -0.0219 -0.7972 -0.0083 -0.2959 0.0004 -0.0007 -0.0005 -0.0116 0.0157 0.0065 ( 49.96%) -0.7068* C 13 s( 27.49%)p 2.64( 72.47%)d 0.00( 0.04%) -0.0001 -0.5242 0.0087 -0.0012 0.0706 -0.0250 0.7908 0.0095 0.3058 0.0100 -0.0041 -0.0014 -0.0115 0.0154 0.0067 210. (0.01106) BD*( 1) C 12 - H 19 ( 38.19%) 0.6180* C 12 s( 22.48%)p 3.44( 77.45%)d 0.00( 0.07%) -0.0001 0.4741 0.0069 -0.0011 0.2055 0.0092 -0.0022 -0.0082 -0.8555 0.0116 -0.0004 -0.0098 0.0001 0.0012 0.0240 ( 61.81%) -0.7862* H 19 s(100.00%) 1.0000 0.0018 211. (0.01070) BD*( 1) C 12 - H 20 ( 38.07%) 0.6170* C 12 s( 22.47%)p 3.45( 77.46%)d 0.00( 0.07%) 0.0001 -0.4740 -0.0067 0.0010 -0.6078 0.0003 0.4871 -0.0026 -0.4095 0.0166 0.0171 -0.0145 0.0116 -0.0042 0.0040 ( 61.93%) -0.7870* H 20 s(100.00%) -1.0000 -0.0016 212. (0.01277) BD*( 1) C 13 - C 14 ( 50.45%) 0.7103* C 13 s( 26.99%)p 2.70( 72.96%)d 0.00( 0.04%) 0.0002 0.5195 -0.0055 0.0017 -0.7267 0.0089 0.4404 0.0300 -0.0808 -0.0072 -0.0158 0.0028 -0.0016 0.0086 -0.0101 ( 49.55%) -0.7039* C 14 s( 26.21%)p 2.81( 73.75%)d 0.00( 0.04%) 0.0001 0.5119 -0.0069 0.0010 0.7597 0.0156 -0.3974 0.0183 0.0435 -0.0024 -0.0165 0.0028 -0.0014 0.0057 -0.0099 213. (0.01014) BD*( 1) C 13 - H 17 ( 37.88%) 0.6155* C 13 s( 23.22%)p 3.30( 76.72%)d 0.00( 0.06%) 0.0000 -0.4819 -0.0009 0.0013 -0.6455 0.0052 -0.4218 0.0048 0.4150 -0.0173 -0.0160 0.0149 0.0101 -0.0069 0.0043 ( 62.12%) -0.7881* H 17 s(100.00%) -1.0000 -0.0014 214. (0.01337) BD*( 1) C 13 - H 18 ( 38.29%) 0.6188* C 13 s( 22.24%)p 3.49( 77.69%)d 0.00( 0.07%) 0.0001 -0.4714 -0.0110 0.0011 -0.2206 -0.0187 0.0365 -0.0115 -0.8523 0.0099 0.0005 -0.0098 0.0023 -0.0013 -0.0244 ( 61.71%) -0.7856* H 18 s(100.00%) -1.0000 -0.0024 215. (0.01774) BD*( 1) C 14 - H 15 ( 37.93%) 0.6159* C 14 s( 23.13%)p 3.32( 76.81%)d 0.00( 0.06%) -0.0003 0.4808 0.0090 -0.0005 -0.2113 0.0034 0.1239 0.0211 -0.8412 0.0079 -0.0005 0.0113 -0.0035 0.0010 0.0218 ( 62.07%) -0.7878* H 15 s(100.00%) 1.0000 0.0034 216. (0.01367) BD*( 1) C 14 - H 16 ( 37.42%) 0.6117* C 14 s( 23.68%)p 3.22( 76.26%)d 0.00( 0.06%) 0.0001 -0.4866 -0.0039 0.0007 -0.0611 0.0012 -0.7846 0.0032 -0.3779 0.0207 -0.0010 -0.0004 -0.0174 0.0164 0.0033 ( 62.58%) -0.7911* H 16 s(100.00%) -1.0000 -0.0022 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 71.0 257.6 71.5 255.7 1.8 109.7 79.0 1.5 2. BD ( 1) C 1 - C 6 49.1 42.4 49.8 45.3 2.3 132.4 217.3 4.1 3. BD ( 1) C 1 - H 29 150.5 352.4 151.6 354.0 1.3 -- -- -- 5. BD ( 1) C 2 - C 3 82.2 327.0 82.4 325.3 1.7 97.6 149.5 2.4 6. BD ( 1) C 2 - H 27 30.8 174.2 31.9 175.4 1.2 -- -- -- 8. BD ( 1) C 3 - C 4 46.8 37.0 46.4 32.9 3.0 129.8 224.4 6.5 9. BD ( 1) C 3 - H 25 72.6 256.8 74.1 256.3 1.6 -- -- -- 10. BD ( 1) C 3 - H 26 152.2 350.1 150.9 347.8 1.7 -- -- -- 11. BD ( 1) C 4 - C 5 103.2 85.7 98.5 95.4 10.6 71.6 252.0 14.2 12. BD ( 1) C 4 - C 10 95.1 359.4 91.4 344.3 15.5 82.6 195.3 15.9 13. BD ( 1) C 4 - H 24 20.2 197.2 21.7 209.6 4.7 -- -- -- 14. BD ( 1) C 5 - C 6 105.8 141.0 102.0 137.4 5.1 72.3 324.2 3.6 15. BD ( 1) C 5 - C 9 94.4 359.6 92.1 14.8 15.3 83.2 164.3 15.5 16. BD ( 2) C 5 - C 9 94.4 359.6 162.1 277.1 83.5 22.6 57.0 97.8 17. BD ( 1) C 6 - H 7 113.0 67.6 112.5 69.3 1.6 -- -- -- 18. BD ( 1) C 6 - H 8 35.5 157.9 37.4 153.9 3.0 -- -- -- 19. BD ( 1) C 9 - C 10 78.3 275.4 74.6 289.4 14.1 96.9 85.6 10.8 20. BD ( 1) C 9 - C 14 116.2 39.7 112.2 43.7 5.3 63.0 215.8 3.6 21. BD ( 1) C 10 - C 11 143.1 321.7 138.5 310.0 8.7 35.6 147.9 3.9 22. BD ( 1) C 10 - H 23 30.3 342.8 31.5 335.1 4.1 -- -- -- 23. BD ( 1) C 11 - C 12 96.3 25.8 96.3 23.9 1.9 -- -- -- 24. BD ( 1) C 11 - H 21 146.0 160.8 145.7 163.8 1.7 -- -- -- 25. BD ( 1) C 11 - H 22 85.4 274.7 87.0 275.6 1.8 -- -- -- 26. BD ( 1) C 12 - C 13 69.6 86.1 -- -- -- 111.5 266.7 1.3 29. BD ( 1) C 13 - C 14 94.1 149.3 95.9 146.8 3.0 87.3 333.9 4.9 31. BD ( 1) C 13 - H 18 14.9 352.1 15.9 354.0 1.2 -- -- -- 32. BD ( 1) C 14 - H 15 164.1 152.2 163.1 145.1 2.3 -- -- -- 33. BD ( 1) C 14 - H 16 63.4 86.7 65.5 85.6 2.3 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 66. RY*( 1) C 3 1.10 1.72 0.039 1. BD ( 1) C 1 - C 2 / 96. RY*( 1) C 6 0.68 1.70 0.030 1. BD ( 1) C 1 - C 2 /185. BD*( 1) C 1 - C 6 0.61 0.97 0.022 1. BD ( 1) C 1 - C 2 /187. BD*( 1) C 1 - H 30 0.52 1.01 0.020 1. BD ( 1) C 1 - C 2 /188. BD*( 1) C 2 - C 3 0.61 0.96 0.022 1. BD ( 1) C 1 - C 2 /192. BD*( 1) C 3 - H 25 1.72 1.02 0.037 1. BD ( 1) C 1 - C 2 /200. BD*( 1) C 6 - H 7 1.81 1.01 0.038 2. BD ( 1) C 1 - C 6 / 56. RY*( 1) C 2 0.85 1.70 0.034 2. BD ( 1) C 1 - C 6 / 86. RY*( 1) C 5 1.37 1.64 0.043 2. BD ( 1) C 1 - C 6 /184. BD*( 1) C 1 - C 2 0.52 0.96 0.020 2. BD ( 1) C 1 - C 6 /190. BD*( 1) C 2 - H 28 1.44 1.01 0.034 2. BD ( 1) C 1 - C 6 /197. BD*( 1) C 5 - C 6 1.46 1.04 0.035 2. BD ( 1) C 1 - C 6 /198. BD*( 1) C 5 - C 9 2.88 1.29 0.054 2. BD ( 1) C 1 - C 6 /199. BD*( 2) C 5 - C 9 3.04 0.67 0.041 3. BD ( 1) C 1 - H 29 / 96. RY*( 1) C 6 0.72 1.60 0.030 3. BD ( 1) C 1 - H 29 /189. BD*( 1) C 2 - H 27 2.77 0.90 0.045 3. BD ( 1) C 1 - H 29 /201. BD*( 1) C 6 - H 8 2.70 0.90 0.044 4. BD ( 1) C 1 - H 30 / 57. RY*( 2) C 2 0.53 1.54 0.026 4. BD ( 1) C 1 - H 30 /188. BD*( 1) C 2 - C 3 3.15 0.86 0.047 4. BD ( 1) C 1 - H 30 /197. BD*( 1) C 5 - C 6 2.48 0.94 0.043 5. BD ( 1) C 2 - C 3 / 46. RY*( 1) C 1 0.94 1.74 0.036 5. BD ( 1) C 2 - C 3 / 78. RY*( 3) C 4 1.01 1.65 0.037 5. BD ( 1) C 2 - C 3 /184. BD*( 1) C 1 - C 2 0.56 0.96 0.021 5. BD ( 1) C 2 - C 3 /187. BD*( 1) C 1 - H 30 1.63 1.01 0.036 5. BD ( 1) C 2 - C 3 /191. BD*( 1) C 3 - C 4 1.01 0.98 0.028 5. BD ( 1) C 2 - C 3 /192. BD*( 1) C 3 - H 25 0.54 1.01 0.021 5. BD ( 1) C 2 - C 3 /195. BD*( 1) C 4 - C 10 2.79 0.93 0.046 6. BD ( 1) C 2 - H 27 /186. BD*( 1) C 1 - H 29 2.62 0.90 0.043 6. BD ( 1) C 2 - H 27 /193. BD*( 1) C 3 - H 26 2.47 0.91 0.042 7. BD ( 1) C 2 - H 28 / 47. RY*( 2) C 1 0.56 1.54 0.026 7. BD ( 1) C 2 - H 28 /185. BD*( 1) C 1 - C 6 3.27 0.86 0.047 7. BD ( 1) C 2 - H 28 /191. BD*( 1) C 3 - C 4 3.08 0.88 0.047 8. BD ( 1) C 3 - C 4 / 56. RY*( 1) C 2 0.93 1.71 0.036 8. BD ( 1) C 3 - C 4 / 86. RY*( 1) C 5 0.62 1.65 0.029 8. BD ( 1) C 3 - C 4 / 87. RY*( 2) C 5 0.51 1.71 0.026 8. BD ( 1) C 3 - C 4 /119. RY*( 2) C 10 1.74 1.54 0.046 8. BD ( 1) C 3 - C 4 /188. BD*( 1) C 2 - C 3 0.61 0.97 0.022 8. BD ( 1) C 3 - C 4 /190. BD*( 1) C 2 - H 28 1.43 1.02 0.034 8. BD ( 1) C 3 - C 4 /192. BD*( 1) C 3 - H 25 0.64 1.02 0.023 8. BD ( 1) C 3 - C 4 /194. BD*( 1) C 4 - C 5 1.18 1.01 0.031 8. BD ( 1) C 3 - C 4 /195. BD*( 1) C 4 - C 10 0.56 0.94 0.021 8. BD ( 1) C 3 - C 4 /196. BD*( 1) C 4 - H 24 0.59 1.02 0.022 8. BD ( 1) C 3 - C 4 /199. BD*( 2) C 5 - C 9 2.30 0.68 0.036 9. BD ( 1) C 3 - H 25 / 57. RY*( 2) C 2 0.62 1.53 0.028 9. BD ( 1) C 3 - H 25 /184. BD*( 1) C 1 - C 2 3.12 0.85 0.046 9. BD ( 1) C 3 - H 25 /194. BD*( 1) C 4 - C 5 2.42 0.90 0.042 10. BD ( 1) C 3 - H 26 / 76. RY*( 1) C 4 0.94 1.60 0.035 10. BD ( 1) C 3 - H 26 /189. BD*( 1) C 2 - H 27 2.82 0.91 0.045 10. BD ( 1) C 3 - H 26 /196. BD*( 1) C 4 - H 24 2.80 0.92 0.045 11. BD ( 1) C 4 - C 5 / 66. RY*( 1) C 3 1.08 1.68 0.038 11. BD ( 1) C 4 - C 5 /108. RY*( 1) C 9 1.04 1.64 0.037 11. BD ( 1) C 4 - C 5 /191. BD*( 1) C 3 - C 4 0.70 0.95 0.023 11. BD ( 1) C 4 - C 5 /192. BD*( 1) C 3 - H 25 2.12 0.98 0.041 11. BD ( 1) C 4 - C 5 /196. BD*( 1) C 4 - H 24 0.75 0.98 0.024 11. BD ( 1) C 4 - C 5 /197. BD*( 1) C 5 - C 6 1.30 1.01 0.032 11. BD ( 1) C 4 - C 5 /198. BD*( 1) C 5 - C 9 2.26 1.26 0.048 11. BD ( 1) C 4 - C 5 /200. BD*( 1) C 6 - H 7 1.51 0.97 0.034 11. BD ( 1) C 4 - C 5 /203. BD*( 1) C 9 - C 14 11.32 1.01 0.095 11. BD ( 1) C 4 - C 5 /204. BD*( 1) C 10 - C 11 1.46 0.95 0.033 11. BD ( 1) C 4 - C 5 /205. BD*( 1) C 10 - H 23 1.13 0.98 0.030 12. BD ( 1) C 4 - C 10 / 66. RY*( 1) C 3 0.51 1.67 0.026 12. BD ( 1) C 4 - C 10 /129. RY*( 2) C 11 0.51 1.60 0.026 12. BD ( 1) C 4 - C 10 /188. BD*( 1) C 2 - C 3 1.60 0.91 0.034 12. BD ( 1) C 4 - C 10 /194. BD*( 1) C 4 - C 5 0.63 0.95 0.022 12. BD ( 1) C 4 - C 10 /197. BD*( 1) C 5 - C 6 6.74 0.99 0.073 12. BD ( 1) C 4 - C 10 /202. BD*( 1) C 9 - C 10 0.75 0.94 0.024 12. BD ( 1) C 4 - C 10 /203. BD*( 1) C 9 - C 14 6.49 0.99 0.071 12. BD ( 1) C 4 - C 10 /204. BD*( 1) C 10 - C 11 0.56 0.93 0.020 12. BD ( 1) C 4 - C 10 /206. BD*( 1) C 11 - C 12 1.50 0.91 0.033 13. BD ( 1) C 4 - H 24 / 66. RY*( 1) C 3 0.58 1.62 0.027 13. BD ( 1) C 4 - H 24 /118. RY*( 1) C 10 0.71 1.66 0.031 13. BD ( 1) C 4 - H 24 /193. BD*( 1) C 3 - H 26 2.25 0.91 0.041 13. BD ( 1) C 4 - H 24 /199. BD*( 2) C 5 - C 9 2.36 0.57 0.033 13. BD ( 1) C 4 - H 24 /204. BD*( 1) C 10 - C 11 1.66 0.88 0.034 14. BD ( 1) C 5 - C 6 / 46. RY*( 1) C 1 0.88 1.78 0.035 14. BD ( 1) C 5 - C 6 /110. RY*( 3) C 9 1.64 1.94 0.051 14. BD ( 1) C 5 - C 6 /185. BD*( 1) C 1 - C 6 0.94 1.01 0.027 14. BD ( 1) C 5 - C 6 /187. BD*( 1) C 1 - H 30 1.88 1.05 0.040 14. BD ( 1) C 5 - C 6 /194. BD*( 1) C 4 - C 5 0.89 1.05 0.027 14. BD ( 1) C 5 - C 6 /198. BD*( 1) C 5 - C 9 4.85 1.33 0.072 14. BD ( 1) C 5 - C 6 /200. BD*( 1) C 6 - H 7 0.63 1.05 0.023 14. BD ( 1) C 5 - C 6 /201. BD*( 1) C 6 - H 8 0.75 1.04 0.025 14. BD ( 1) C 5 - C 6 /202. BD*( 1) C 9 - C 10 0.66 1.04 0.023 15. BD ( 1) C 5 - C 9 / 96. RY*( 1) C 6 0.84 1.81 0.035 15. BD ( 1) C 5 - C 9 /191. BD*( 1) C 3 - C 4 1.06 1.09 0.030 15. BD ( 1) C 5 - C 9 /194. BD*( 1) C 4 - C 5 1.52 1.12 0.037 15. BD ( 1) C 5 - C 9 /196. BD*( 1) C 4 - H 24 0.74 1.13 0.026 15. BD ( 1) C 5 - C 9 /197. BD*( 1) C 5 - C 6 4.61 1.15 0.065 15. BD ( 1) C 5 - C 9 /202. BD*( 1) C 9 - C 10 1.52 1.11 0.037 15. BD ( 1) C 5 - C 9 /203. BD*( 1) C 9 - C 14 4.43 1.15 0.064 15. BD ( 1) C 5 - C 9 /204. BD*( 1) C 10 - C 11 0.83 1.09 0.027 15. BD ( 1) C 5 - C 9 /205. BD*( 1) C 10 - H 23 0.86 1.13 0.028 15. BD ( 1) C 5 - C 9 /212. BD*( 1) C 13 - C 14 0.63 1.08 0.023 16. BD ( 2) C 5 - C 9 /185. BD*( 1) C 1 - C 6 2.05 0.63 0.033 16. BD ( 2) C 5 - C 9 /191. BD*( 1) C 3 - C 4 2.16 0.65 0.034 16. BD ( 2) C 5 - C 9 /196. BD*( 1) C 4 - H 24 4.08 0.68 0.048 16. BD ( 2) C 5 - C 9 /201. BD*( 1) C 6 - H 8 2.90 0.67 0.040 16. BD ( 2) C 5 - C 9 /204. BD*( 1) C 10 - C 11 1.90 0.65 0.032 16. BD ( 2) C 5 - C 9 /205. BD*( 1) C 10 - H 23 4.22 0.68 0.049 16. BD ( 2) C 5 - C 9 /215. BD*( 1) C 14 - H 15 2.44 0.67 0.037 16. BD ( 2) C 5 - C 9 /216. BD*( 1) C 14 - H 16 1.96 0.67 0.033 17. BD ( 1) C 6 - H 7 / 47. RY*( 2) C 1 0.62 1.55 0.028 17. BD ( 1) C 6 - H 7 /184. BD*( 1) C 1 - C 2 2.86 0.86 0.044 17. BD ( 1) C 6 - H 7 /194. BD*( 1) C 4 - C 5 5.30 0.91 0.062 17. BD ( 1) C 6 - H 7 /197. BD*( 1) C 5 - C 6 0.80 0.95 0.025 18. BD ( 1) C 6 - H 8 / 87. RY*( 2) C 5 0.75 1.60 0.031 18. BD ( 1) C 6 - H 8 /186. BD*( 1) C 1 - H 29 2.63 0.90 0.044 18. BD ( 1) C 6 - H 8 /197. BD*( 1) C 5 - C 6 0.58 0.94 0.021 18. BD ( 1) C 6 - H 8 /198. BD*( 1) C 5 - C 9 2.39 1.19 0.048 18. BD ( 1) C 6 - H 8 /199. BD*( 2) C 5 - C 9 4.12 0.57 0.044 19. BD ( 1) C 9 - C 10 / 87. RY*( 2) C 5 0.98 1.67 0.036 19. BD ( 1) C 9 - C 10 /128. RY*( 1) C 11 1.06 1.68 0.038 19. BD ( 1) C 9 - C 10 /159. RY*( 2) C 14 0.59 1.41 0.026 19. BD ( 1) C 9 - C 10 /191. BD*( 1) C 3 - C 4 1.59 0.95 0.035 19. BD ( 1) C 9 - C 10 /196. BD*( 1) C 4 - H 24 0.95 0.98 0.027 19. BD ( 1) C 9 - C 10 /197. BD*( 1) C 5 - C 6 11.77 1.01 0.097 19. BD ( 1) C 9 - C 10 /198. BD*( 1) C 5 - C 9 2.35 1.25 0.049 19. BD ( 1) C 9 - C 10 /203. BD*( 1) C 9 - C 14 1.21 1.00 0.031 19. BD ( 1) C 9 - C 10 /204. BD*( 1) C 10 - C 11 0.70 0.94 0.023 19. BD ( 1) C 9 - C 10 /205. BD*( 1) C 10 - H 23 0.80 0.98 0.025 19. BD ( 1) C 9 - C 10 /208. BD*( 1) C 11 - H 22 2.90 0.98 0.048 19. BD ( 1) C 9 - C 10 /216. BD*( 1) C 14 - H 16 0.61 0.97 0.022 20. BD ( 1) C 9 - C 14 / 87. RY*( 2) C 5 0.64 1.75 0.030 20. BD ( 1) C 9 - C 14 / 88. RY*( 3) C 5 1.25 1.87 0.043 20. BD ( 1) C 9 - C 14 /148. RY*( 1) C 13 0.92 1.82 0.037 20. BD ( 1) C 9 - C 14 /194. BD*( 1) C 4 - C 5 0.65 1.05 0.023 20. BD ( 1) C 9 - C 14 /198. BD*( 1) C 5 - C 9 4.49 1.33 0.069 20. BD ( 1) C 9 - C 14 /202. BD*( 1) C 9 - C 10 0.74 1.04 0.025 20. BD ( 1) C 9 - C 14 /212. BD*( 1) C 13 - C 14 0.97 1.01 0.028 20. BD ( 1) C 9 - C 14 /213. BD*( 1) C 13 - H 17 1.89 1.06 0.040 20. BD ( 1) C 9 - C 14 /216. BD*( 1) C 14 - H 16 0.82 1.05 0.026 21. BD ( 1) C 10 - C 11 / 77. RY*( 2) C 4 1.85 1.59 0.049 21. BD ( 1) C 10 - C 11 /109. RY*( 2) C 9 0.88 1.49 0.033 21. BD ( 1) C 10 - C 11 /195. BD*( 1) C 4 - C 10 0.58 0.94 0.021 21. BD ( 1) C 10 - C 11 /199. BD*( 2) C 5 - C 9 2.71 0.68 0.039 21. BD ( 1) C 10 - C 11 /202. BD*( 1) C 9 - C 10 1.24 1.00 0.032 21. BD ( 1) C 10 - C 11 /205. BD*( 1) C 10 - H 23 0.57 1.02 0.022 21. BD ( 1) C 10 - C 11 /206. BD*( 1) C 11 - C 12 0.58 0.97 0.021 21. BD ( 1) C 10 - C 11 /208. BD*( 1) C 11 - H 22 0.72 1.02 0.024 21. BD ( 1) C 10 - C 11 /210. BD*( 1) C 12 - H 19 1.13 1.02 0.030 22. BD ( 1) C 10 - H 23 / 76. RY*( 1) C 4 0.68 1.60 0.030 22. BD ( 1) C 10 - H 23 /128. RY*( 1) C 11 0.59 1.61 0.028 22. BD ( 1) C 10 - H 23 /191. BD*( 1) C 3 - C 4 1.33 0.88 0.031 22. BD ( 1) C 10 - H 23 /199. BD*( 2) C 5 - C 9 2.08 0.57 0.031 22. BD ( 1) C 10 - H 23 /207. BD*( 1) C 11 - H 21 2.39 0.91 0.042 23. BD ( 1) C 11 - C 12 /195. BD*( 1) C 4 - C 10 3.19 0.93 0.049 23. BD ( 1) C 11 - C 12 /204. BD*( 1) C 10 - C 11 0.93 0.98 0.027 23. BD ( 1) C 11 - C 12 /208. BD*( 1) C 11 - H 22 0.54 1.02 0.021 23. BD ( 1) C 11 - C 12 /211. BD*( 1) C 12 - H 20 0.51 1.01 0.020 23. BD ( 1) C 11 - C 12 /213. BD*( 1) C 13 - H 17 1.15 1.01 0.031 24. BD ( 1) C 11 - H 21 /118. RY*( 1) C 10 0.74 1.66 0.031 24. BD ( 1) C 11 - H 21 /138. RY*( 1) C 12 0.71 1.52 0.029 24. BD ( 1) C 11 - H 21 /193. BD*( 1) C 3 - H 26 0.55 0.91 0.020 24. BD ( 1) C 11 - H 21 /205. BD*( 1) C 10 - H 23 3.24 0.92 0.049 24. BD ( 1) C 11 - H 21 /211. BD*( 1) C 12 - H 20 2.04 0.91 0.038 25. BD ( 1) C 11 - H 22 /202. BD*( 1) C 9 - C 10 2.13 0.89 0.039 25. BD ( 1) C 11 - H 22 /209. BD*( 1) C 12 - C 13 2.68 0.86 0.043 26. BD ( 1) C 12 - C 13 /158. RY*( 1) C 14 0.67 1.75 0.031 26. BD ( 1) C 12 - C 13 /206. BD*( 1) C 11 - C 12 0.53 0.97 0.020 26. BD ( 1) C 12 - C 13 /208. BD*( 1) C 11 - H 22 1.21 1.02 0.031 26. BD ( 1) C 12 - C 13 /212. BD*( 1) C 13 - C 14 0.56 0.97 0.021 26. BD ( 1) C 12 - C 13 /213. BD*( 1) C 13 - H 17 0.52 1.02 0.020 26. BD ( 1) C 12 - C 13 /216. BD*( 1) C 14 - H 16 1.71 1.01 0.037 27. BD ( 1) C 12 - H 19 /148. RY*( 1) C 13 0.51 1.68 0.026 27. BD ( 1) C 12 - H 19 /204. BD*( 1) C 10 - C 11 2.67 0.88 0.043 27. BD ( 1) C 12 - H 19 /214. BD*( 1) C 13 - H 18 2.06 0.90 0.038 28. BD ( 1) C 12 - H 20 /128. RY*( 1) C 11 0.51 1.61 0.026 28. BD ( 1) C 12 - H 20 /149. RY*( 2) C 13 0.64 1.45 0.027 28. BD ( 1) C 12 - H 20 /207. BD*( 1) C 11 - H 21 1.84 0.90 0.036 28. BD ( 1) C 12 - H 20 /212. BD*( 1) C 13 - C 14 3.06 0.86 0.046 29. BD ( 1) C 13 - C 14 /108. RY*( 1) C 9 1.17 1.67 0.040 29. BD ( 1) C 13 - C 14 /140. RY*( 3) C 12 0.55 1.30 0.024 29. BD ( 1) C 13 - C 14 /198. BD*( 1) C 5 - C 9 4.80 1.29 0.070 29. BD ( 1) C 13 - C 14 /203. BD*( 1) C 9 - C 14 1.28 1.04 0.033 29. BD ( 1) C 13 - C 14 /211. BD*( 1) C 12 - H 20 1.19 1.01 0.031 29. BD ( 1) C 13 - C 14 /213. BD*( 1) C 13 - H 17 0.50 1.01 0.020 29. BD ( 1) C 13 - C 14 /216. BD*( 1) C 14 - H 16 0.52 1.01 0.020 30. BD ( 1) C 13 - H 17 /203. BD*( 1) C 9 - C 14 2.34 0.94 0.042 30. BD ( 1) C 13 - H 17 /206. BD*( 1) C 11 - C 12 2.93 0.86 0.045 31. BD ( 1) C 13 - H 18 /138. RY*( 1) C 12 0.66 1.51 0.028 31. BD ( 1) C 13 - H 18 /158. RY*( 1) C 14 0.59 1.65 0.028 31. BD ( 1) C 13 - H 18 /210. BD*( 1) C 12 - H 19 2.15 0.90 0.039 31. BD ( 1) C 13 - H 18 /215. BD*( 1) C 14 - H 15 2.99 0.90 0.046 32. BD ( 1) C 14 - H 15 /109. RY*( 2) C 9 0.80 1.39 0.030 32. BD ( 1) C 14 - H 15 /199. BD*( 2) C 5 - C 9 4.90 0.58 0.048 32. BD ( 1) C 14 - H 15 /202. BD*( 1) C 9 - C 10 1.61 0.90 0.034 32. BD ( 1) C 14 - H 15 /203. BD*( 1) C 9 - C 14 0.83 0.94 0.025 32. BD ( 1) C 14 - H 15 /214. BD*( 1) C 13 - H 18 2.57 0.91 0.043 33. BD ( 1) C 14 - H 16 /108. RY*( 1) C 9 0.50 1.57 0.025 33. BD ( 1) C 14 - H 16 /109. RY*( 2) C 9 0.57 1.39 0.025 33. BD ( 1) C 14 - H 16 /149. RY*( 2) C 13 0.63 1.46 0.027 33. BD ( 1) C 14 - H 16 /199. BD*( 2) C 5 - C 9 2.33 0.58 0.033 33. BD ( 1) C 14 - H 16 /202. BD*( 1) C 9 - C 10 2.93 0.90 0.046 33. BD ( 1) C 14 - H 16 /203. BD*( 1) C 9 - C 14 0.69 0.94 0.023 33. BD ( 1) C 14 - H 16 /209. BD*( 1) C 12 - C 13 2.96 0.87 0.045 34. CR ( 1) C 1 / 58. RY*( 3) C 2 0.88 10.81 0.087 35. CR ( 1) C 2 / 48. RY*( 3) C 1 1.02 10.77 0.094 35. CR ( 1) C 2 / 67. RY*( 2) C 3 0.70 11.00 0.079 36. CR ( 1) C 3 / 58. RY*( 3) C 2 0.90 10.80 0.088 36. CR ( 1) C 3 / 77. RY*( 2) C 4 1.13 11.06 0.100 37. CR ( 1) C 4 / 68. RY*( 3) C 3 0.93 10.94 0.090 37. CR ( 1) C 4 / 87. RY*( 2) C 5 0.84 11.17 0.087 37. CR ( 1) C 4 /194. BD*( 1) C 4 - C 5 0.60 10.47 0.071 37. CR ( 1) C 4 /197. BD*( 1) C 5 - C 6 1.01 10.51 0.093 38. CR ( 1) C 5 / 78. RY*( 3) C 4 0.95 11.08 0.091 38. CR ( 1) C 5 / 97. RY*( 2) C 6 1.21 10.84 0.102 38. CR ( 1) C 5 /108. RY*( 1) C 9 0.85 11.10 0.087 38. CR ( 1) C 5 /110. RY*( 3) C 9 1.17 11.33 0.103 38. CR ( 1) C 5 /111. RY*( 4) C 9 0.55 11.19 0.070 38. CR ( 1) C 5 /198. BD*( 1) C 5 - C 9 1.56 10.72 0.116 38. CR ( 1) C 5 /203. BD*( 1) C 9 - C 14 2.47 10.47 0.145 39. CR ( 1) C 6 / 48. RY*( 3) C 1 0.85 10.76 0.085 39. CR ( 1) C 6 / 89. RY*( 4) C 5 1.11 11.19 0.100 39. CR ( 1) C 6 /194. BD*( 1) C 4 - C 5 0.59 10.47 0.070 39. CR ( 1) C 6 /198. BD*( 1) C 5 - C 9 1.15 10.76 0.100 40. CR ( 1) C 9 / 88. RY*( 3) C 5 2.28 11.26 0.143 40. CR ( 1) C 9 /120. RY*( 3) C 10 0.72 11.05 0.080 40. CR ( 1) C 9 /160. RY*( 3) C 14 1.28 10.83 0.105 40. CR ( 1) C 9 /197. BD*( 1) C 5 - C 6 2.49 10.47 0.145 40. CR ( 1) C 9 /198. BD*( 1) C 5 - C 9 1.51 10.72 0.114 41. CR ( 1) C 10 /108. RY*( 1) C 9 0.78 11.13 0.083 41. CR ( 1) C 10 /130. RY*( 3) C 11 0.84 10.83 0.085 41. CR ( 1) C 10 /202. BD*( 1) C 9 - C 10 0.70 10.46 0.077 41. CR ( 1) C 10 /203. BD*( 1) C 9 - C 14 1.00 10.50 0.092 42. CR ( 1) C 11 /119. RY*( 2) C 10 1.31 11.00 0.107 42. CR ( 1) C 11 /140. RY*( 3) C 12 0.96 10.77 0.091 43. CR ( 1) C 12 /130. RY*( 3) C 11 0.82 10.84 0.084 43. CR ( 1) C 12 /150. RY*( 3) C 13 1.03 10.76 0.094 44. CR ( 1) C 13 /140. RY*( 3) C 12 0.94 10.77 0.090 44. CR ( 1) C 13 /159. RY*( 2) C 14 0.68 10.93 0.077 45. CR ( 1) C 14 /110. RY*( 3) C 9 1.02 11.36 0.096 45. CR ( 1) C 14 /111. RY*( 4) C 9 0.63 11.23 0.075 45. CR ( 1) C 14 /150. RY*( 3) C 13 0.90 10.75 0.088 45. CR ( 1) C 14 /198. BD*( 1) C 5 - C 9 1.12 10.76 0.098 45. CR ( 1) C 14 /202. BD*( 1) C 9 - C 10 0.56 10.46 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C12H18) 1. BD ( 1) C 1 - C 2 1.98523 -0.57398 200(v),192(v),66(v),96(v) 188(g),185(g),187(g) 2. BD ( 1) C 1 - C 6 1.97328 -0.57308 199(v),198(v),197(g),190(v) 86(v),56(v),184(g) 3. BD ( 1) C 1 - H 29 1.98167 -0.47258 189(v),201(v),96(v) 4. BD ( 1) C 1 - H 30 1.98209 -0.47217 188(v),197(v),57(v) 5. BD ( 1) C 2 - C 3 1.98275 -0.57136 195(v),187(v),78(v),191(g) 46(v),184(g),192(g) 6. BD ( 1) C 2 - H 27 1.98203 -0.47287 186(v),193(v) 7. BD ( 1) C 2 - H 28 1.98118 -0.47135 185(v),191(v),47(v) 8. BD ( 1) C 3 - C 4 1.97576 -0.57994 199(v),119(v),190(v),194(g) 56(v),192(g),86(v),188(g) 196(g),195(g),87(v) 9. BD ( 1) C 3 - H 25 1.98194 -0.46793 184(v),194(v),57(v) 10. BD ( 1) C 3 - H 26 1.98009 -0.47381 189(v),196(v),76(v) 11. BD ( 1) C 4 - C 5 1.95958 -0.53865 203(v),198(g),192(v),200(v) 204(v),197(g),205(v),66(v) 108(v),196(g),191(g) 12. BD ( 1) C 4 - C 10 1.96345 -0.51995 197(v),203(v),188(v),206(v) 202(g),194(g),204(g),66(v) 129(v) 13. BD ( 1) C 4 - H 24 1.97697 -0.47188 199(v),193(v),204(v),118(v) 66(v) 14. BD ( 1) C 5 - C 6 1.98328 -0.61525 198(g),187(v),110(v),185(g) 194(g),46(v),201(g),202(v) 200(g) 15. BD ( 1) C 5 - C 9 1.97522 -0.68441 197(g),203(g),202(g),194(g) 191(v),205(v),96(v),204(v) 196(v),212(v) 16. BD ( 2) C 5 - C 9 1.91617 -0.23824 205(v),196(v),201(v),215(v) 191(v),185(v),216(v),204(v) 17. BD ( 1) C 6 - H 7 1.98005 -0.47690 194(v),184(v),197(g),47(v) 18. BD ( 1) C 6 - H 8 1.97143 -0.47152 199(v),186(v),198(v),87(v) 197(g) 19. BD ( 1) C 9 - C 10 1.95809 -0.53575 197(v),208(v),198(g),191(v) 203(g),128(v),87(v),196(v) 205(g),204(g),216(v),159(v) 20. BD ( 1) C 9 - C 14 1.98339 -0.61503 198(g),213(v),88(v),212(g) 148(v),216(g),202(g),194(v) 87(v) 21. BD ( 1) C 10 - C 11 1.97600 -0.57954 199(v),77(v),202(g),210(v) 109(v),208(g),195(g),206(g) 205(g) 22. BD ( 1) C 10 - H 23 1.97643 -0.47263 207(v),199(v),191(v),76(v) 128(v) 23. BD ( 1) C 11 - C 12 1.98275 -0.57322 195(v),213(v),204(g),208(g) 211(g) 24. BD ( 1) C 11 - H 21 1.98059 -0.47200 205(v),211(v),118(v),138(v) 193(r) 25. BD ( 1) C 11 - H 22 1.98268 -0.46950 209(v),202(v) 26. BD ( 1) C 12 - C 13 1.98656 -0.57460 216(v),208(v),158(v),212(g) 206(g),213(g) 27. BD ( 1) C 12 - H 19 1.98377 -0.46976 204(v),214(v),148(v) 28. BD ( 1) C 12 - H 20 1.98316 -0.46891 212(v),207(v),149(v),128(v) 29. BD ( 1) C 13 - C 14 1.98384 -0.57177 198(v),203(g),211(v),108(v) 140(v),216(g) 30. BD ( 1) C 13 - H 17 1.98421 -0.47222 206(v),203(v) 31. BD ( 1) C 13 - H 18 1.98186 -0.46859 215(v),210(v),138(v),158(v) 32. BD ( 1) C 14 - H 15 1.97050 -0.47518 199(v),214(v),202(v),203(g) 109(v) 33. BD ( 1) C 14 - H 16 1.97458 -0.47720 209(v),202(v),199(v),203(g) 149(v),109(v) 34. CR ( 1) C 1 1.99932 -10.04910 58(v) 35. CR ( 1) C 2 1.99932 -10.04693 48(v),67(v) 36. CR ( 1) C 3 1.99927 -10.04014 77(v),58(v) 37. CR ( 1) C 4 1.99909 -10.03812 197(v),68(v),87(v),194(g) 38. CR ( 1) C 5 1.99881 -10.00070 203(v),198(g),97(v),110(v) 78(v),108(v),111(v) 39. CR ( 1) C 6 1.99918 -10.03855 198(v),89(v),48(v),194(v) 40. CR ( 1) C 9 1.99880 -10.00159 197(v),88(v),198(g),160(v) 120(v) 41. CR ( 1) C 10 1.99908 -10.03712 203(v),130(v),108(v),202(g) 42. CR ( 1) C 11 1.99927 -10.04170 119(v),140(v) 43. CR ( 1) C 12 1.99933 -10.04829 150(v),130(v) 44. CR ( 1) C 13 1.99934 -10.04833 140(v),159(v) 45. CR ( 1) C 14 1.99917 -10.03864 198(v),110(v),150(v),111(v) 202(v) 46. RY*( 1) C 1 0.00347 1.16465 47. RY*( 2) C 1 0.00133 1.07001 48. RY*( 3) C 1 0.00109 0.72254 49. RY*( 4) C 1 0.00034 1.54974 50. RY*( 5) C 1 0.00025 1.88641 51. RY*( 6) C 1 0.00012 2.18587 52. RY*( 7) C 1 0.00006 1.92335 53. RY*( 8) C 1 0.00001 1.94632 54. RY*( 9) C 1 0.00002 2.20973 55. RY*( 10) C 1 0.00000 3.82844 56. RY*( 1) C 2 0.00345 1.13076 57. RY*( 2) C 2 0.00137 1.06456 58. RY*( 3) C 2 0.00104 0.76277 59. RY*( 4) C 2 0.00040 1.54122 60. RY*( 5) C 2 0.00025 1.88640 61. RY*( 6) C 2 0.00010 2.16736 62. RY*( 7) C 2 0.00007 2.01049 63. RY*( 8) C 2 0.00002 2.00055 64. RY*( 9) C 2 0.00000 3.87779 65. RY*( 10) C 2 0.00001 2.03483 66. RY*( 1) C 3 0.00490 1.14571 67. RY*( 2) C 3 0.00133 0.95511 68. RY*( 3) C 3 0.00130 0.90107 69. RY*( 4) C 3 0.00032 1.59003 70. RY*( 5) C 3 0.00023 1.89435 71. RY*( 6) C 3 0.00013 1.93444 72. RY*( 7) C 3 0.00009 2.13848 73. RY*( 8) C 3 0.00004 2.10201 74. RY*( 9) C 3 0.00000 4.07626 75. RY*( 10) C 3 0.00001 2.00737 76. RY*( 1) C 4 0.00428 1.12806 77. RY*( 2) C 4 0.00310 1.01508 78. RY*( 3) C 4 0.00224 1.07537 79. RY*( 4) C 4 0.00101 1.74851 80. RY*( 5) C 4 0.00056 1.90131 81. RY*( 6) C 4 0.00026 2.09697 82. RY*( 7) C 4 0.00012 2.21694 83. RY*( 8) C 4 0.00007 2.10346 84. RY*( 9) C 4 0.00002 2.13801 85. RY*( 10) C 4 0.00001 4.15937 86. RY*( 1) C 5 0.00428 1.07038 87. RY*( 2) C 5 0.00358 1.13059 88. RY*( 3) C 5 0.00257 1.25708 89. RY*( 4) C 5 0.00142 1.15251 90. RY*( 5) C 5 0.00052 2.14714 91. RY*( 6) C 5 0.00034 2.05959 92. RY*( 7) C 5 0.00013 2.37227 93. RY*( 8) C 5 0.00008 2.04218 94. RY*( 9) C 5 0.00002 4.24282 95. RY*( 10) C 5 0.00003 2.32585 96. RY*( 1) C 6 0.00436 1.12557 97. RY*( 2) C 6 0.00158 0.84067 98. RY*( 3) C 6 0.00111 1.16661 99. RY*( 4) C 6 0.00033 1.62513 100. RY*( 5) C 6 0.00026 1.64142 101. RY*( 6) C 6 0.00011 1.99574 102. RY*( 7) C 6 0.00005 1.95139 103. RY*( 8) C 6 0.00001 2.10669 104. RY*( 9) C 6 0.00001 4.23656 105. RY*( 10) C 6 0.00001 2.01795 106. RY*( 1) H 7 0.00124 0.67305 107. RY*( 1) H 8 0.00197 0.68144 108. RY*( 1) C 9 0.00413 1.09725 109. RY*( 2) C 9 0.00366 0.91024 110. RY*( 3) C 9 0.00287 1.32484 111. RY*( 4) C 9 0.00166 1.19239 112. RY*( 5) C 9 0.00057 2.11959 113. RY*( 6) C 9 0.00034 2.05228 114. RY*( 7) C 9 0.00013 2.49248 115. RY*( 8) C 9 0.00008 2.03337 116. RY*( 9) C 9 0.00002 4.30913 117. RY*( 10) C 9 0.00002 2.23351 118. RY*( 1) C 10 0.00394 1.19097 119. RY*( 2) C 10 0.00298 0.95729 120. RY*( 3) C 10 0.00202 1.04573 121. RY*( 4) C 10 0.00105 1.81201 122. RY*( 5) C 10 0.00055 1.86376 123. RY*( 6) C 10 0.00022 2.09277 124. RY*( 7) C 10 0.00015 2.14266 125. RY*( 8) C 10 0.00008 2.20800 126. RY*( 9) C 10 0.00003 2.13968 127. RY*( 10) C 10 0.00001 4.11210 128. RY*( 1) C 11 0.00420 1.14075 129. RY*( 2) C 11 0.00141 1.08122 130. RY*( 3) C 11 0.00124 0.78933 131. RY*( 4) C 11 0.00040 1.73640 132. RY*( 5) C 11 0.00024 1.67830 133. RY*( 6) C 11 0.00010 2.06585 134. RY*( 7) C 11 0.00008 2.12433 135. RY*( 8) C 11 0.00003 2.00389 136. RY*( 9) C 11 0.00001 4.10343 137. RY*( 10) C 11 0.00002 2.05467 138. RY*( 1) C 12 0.00346 1.04320 139. RY*( 2) C 12 0.00185 0.90613 140. RY*( 3) C 12 0.00100 0.72437 141. RY*( 4) C 12 0.00051 1.67108 142. RY*( 5) C 12 0.00030 1.84092 143. RY*( 6) C 12 0.00011 2.19992 144. RY*( 7) C 12 0.00003 2.09376 145. RY*( 8) C 12 0.00001 2.05315 146. RY*( 9) C 12 0.00001 3.88937 147. RY*( 10) C 12 0.00001 2.03331 148. RY*( 1) C 13 0.00336 1.20730 149. RY*( 2) C 13 0.00156 0.98442 150. RY*( 3) C 13 0.00101 0.71454 151. RY*( 4) C 13 0.00040 1.65860 152. RY*( 5) C 13 0.00026 1.81981 153. RY*( 6) C 13 0.00011 2.20976 154. RY*( 7) C 13 0.00005 2.14699 155. RY*( 8) C 13 0.00001 3.77654 156. RY*( 9) C 13 0.00001 2.00167 157. RY*( 10) C 13 0.00001 2.08073 158. RY*( 1) C 14 0.00287 1.17868 159. RY*( 2) C 14 0.00191 0.87838 160. RY*( 3) C 14 0.00123 0.82709 161. RY*( 4) C 14 0.00052 1.51281 162. RY*( 5) C 14 0.00034 1.90961 163. RY*( 6) C 14 0.00008 2.15530 164. RY*( 7) C 14 0.00006 2.04983 165. RY*( 8) C 14 0.00002 2.04984 166. RY*( 9) C 14 0.00000 3.99361 167. RY*( 10) C 14 0.00001 2.10768 168. RY*( 1) H 15 0.00155 0.67765 169. RY*( 1) H 16 0.00128 0.66671 170. RY*( 1) H 17 0.00106 0.65501 171. RY*( 1) H 18 0.00146 0.69402 172. RY*( 1) H 19 0.00132 0.66692 173. RY*( 1) H 20 0.00129 0.66821 174. RY*( 1) H 21 0.00152 0.75125 175. RY*( 1) H 22 0.00140 0.66270 176. RY*( 1) H 23 0.00187 0.66400 177. RY*( 1) H 24 0.00206 0.65850 178. RY*( 1) H 25 0.00142 0.66793 179. RY*( 1) H 26 0.00167 0.75601 180. RY*( 1) H 27 0.00181 0.68548 181. RY*( 1) H 28 0.00115 0.66552 182. RY*( 1) H 29 0.00183 0.68295 183. RY*( 1) H 30 0.00124 0.65941 184. BD*( 1) C 1 - C 2 0.01455 0.38652 185. BD*( 1) C 1 - C 6 0.01581 0.39218 186. BD*( 1) C 1 - H 29 0.01505 0.42941 187. BD*( 1) C 1 - H 30 0.01188 0.43918 188. BD*( 1) C 2 - C 3 0.01417 0.38991 189. BD*( 1) C 2 - H 27 0.01607 0.43133 190. BD*( 1) C 2 - H 28 0.00993 0.43847 191. BD*( 1) C 3 - C 4 0.02168 0.40967 192. BD*( 1) C 3 - H 25 0.01392 0.44130 193. BD*( 1) C 3 - H 26 0.01606 0.43933 194. BD*( 1) C 4 - C 5 0.02224 0.43138 195. BD*( 1) C 4 - C 10 0.01951 0.35919 196. BD*( 1) C 4 - H 24 0.02512 0.44322 197. BD*( 1) C 5 - C 6 0.03570 0.46934 198. BD*( 1) C 5 - C 9 0.02268 0.71923 199. BD*( 2) C 5 - C 9 0.09986 0.10012 200. BD*( 1) C 6 - H 7 0.01193 0.43605 201. BD*( 1) C 6 - H 8 0.01873 0.42775 202. BD*( 1) C 9 - C 10 0.02204 0.42491 203. BD*( 1) C 9 - C 14 0.03497 0.46742 204. BD*( 1) C 10 - C 11 0.02087 0.40848 205. BD*( 1) C 10 - H 23 0.02555 0.44474 206. BD*( 1) C 11 - C 12 0.01337 0.39219 207. BD*( 1) C 11 - H 21 0.01477 0.43367 208. BD*( 1) C 11 - H 22 0.01477 0.44392 209. BD*( 1) C 12 - C 13 0.01409 0.38819 210. BD*( 1) C 12 - H 19 0.01106 0.43583 211. BD*( 1) C 12 - H 20 0.01070 0.43635 212. BD*( 1) C 13 - C 14 0.01277 0.39318 213. BD*( 1) C 13 - H 17 0.01014 0.44118 214. BD*( 1) C 13 - H 18 0.01337 0.43082 215. BD*( 1) C 14 - H 15 0.01774 0.42998 216. BD*( 1) C 14 - H 16 0.01367 0.43562 ------------------------------- Total Lewis 89.21055 ( 99.1228%) Valence non-Lewis 0.65473 ( 0.7275%) Rydberg non-Lewis 0.13471 ( 0.1497%) ------------------------------- Total unit 1 90.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C12H18\AVANAARTSEN\12-Apr-201 9\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\C12H18\\0,1\C\C,1,1.543410527\C,2,1.542061681,1,111.9617536\C,3,1.52 9699872,2,109.9016281,1,60.59341576,0\C,4,1.514116071,3,108.1838706,2, -47.77290416,0\C,1,1.537907488,2,111.7782075,3,-61.01509726,0\H,6,1.11 4986504,1,111.9432157,2,168.9849419,0\H,6,1.114678389,1,110.098867,2,- 69.93107291,0\C,5,1.331149219,6,136.7356289,1,116.5469818,0\C,4,1.5837 53076,3,120.9688385,2,-143.2214952,0\C,10,1.528329213,4,123.0150071,3, 5.23459583,0\C,11,1.546218752,10,110.4217079,4,154.0882772,0\C,12,1.54 7274744,11,115.0678187,10,-28.74484976,0\C,9,1.486885784,5,135.9385052 ,6,-4.92934315,0\H,14,1.114843215,9,109.2650185,5,-51.90998159,0\H,14, 1.114942218,9,110.476321,5,68.29722556,0\H,13,1.116436475,14,110.27209 53,9,177.1549085,0\H,13,1.117050559,14,107.8326981,9,-67.38878528,0\H, 12,1.116612033,13,109.3189954,14,90.58380636,0\H,12,1.116516327,13,108 .3187547,14,-154.421278,0\H,11,1.114602832,12,107.5706744,13,91.572579 99,0\H,11,1.115375794,12,111.4363945,13,-151.5188717,0\H,10,1.11626031 3,4,113.8196555,3,-139.7127733,0\H,4,1.116457224,3,113.9442732,2,74.51 233223,0\H,3,1.115416557,2,111.1420002,1,-178.3347727,0\H,3,1.11262009 7,2,107.7684719,1,-61.56368566,0\H,2,1.115937983,1,109.5318819,6,60.74 766912,0\H,2,1.116659874,1,109.3570368,6,177.6610261,0\H,1,1.116492192 ,2,108.7627576,3,59.74557361,0\H,1,1.11647704,2,110.3161997,3,176.7516 806,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-468.0619781\RMSD=5.224e- 09\Dipole=-0.0156473,-0.1254682,-0.103262\Quadrupole=0.3631002,-0.2466 715,-0.1164287,0.0008226,-0.1916611,0.401693\PG=C01 [X(C12H18)]\\@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 4 minutes 49.6 seconds. Elapsed time: 0 days 0 hours 4 minutes 49.4 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:26:17 2019.