Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513793/Gau-18593.inp" -scrdir="/scratch/webmo-13362/513793/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18594. Copyright (c) 1988-2019, 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 C.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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=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=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------- Neral C10H16O ------------- 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 O 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 7 B10 6 A9 5 D8 0 C 6 B11 5 A10 4 D9 0 H 12 B12 6 A11 5 D10 0 H 12 B13 6 A12 5 D11 0 H 12 B14 6 A13 5 D12 0 H 5 B15 4 A14 3 D13 0 H 5 B16 4 A15 3 D14 0 H 4 B17 3 A16 2 D15 0 H 4 B18 3 A17 2 D16 0 H 3 B19 2 A18 1 D17 0 C 2 B20 1 A19 3 D18 0 H 21 B21 2 A20 1 D19 0 H 21 B22 2 A21 1 D20 0 H 21 B23 2 A22 1 D21 0 H 1 B24 2 A23 3 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.51094 B2 1.34223 B3 1.50407 B4 1.55536 B5 1.50959 B6 1.35487 B7 1.46753 B8 1.22327 B9 1.11283 B10 1.08941 B11 1.50545 B12 1.09378 B13 1.09853 B14 1.09867 B15 1.09721 B16 1.0927 B17 1.09664 B18 1.09539 B19 1.09143 B20 1.50966 B21 1.09255 B22 1.09907 B23 1.09908 B24 1.09443 B25 1.09942 B26 1.09935 A1 120.644 A2 128.7662 A3 111.56775 A4 112.17499 A5 124.04438 A6 126.47241 A7 126.77274 A8 113.74189 A9 118.76484 A10 115.78364 A11 112.5856 A12 110.51379 A13 110.33845 A14 108.62628 A15 107.966 A16 109.24695 A17 111.63375 A18 117.37179 A19 114.3072 A20 113.45132 A21 110.6784 A22 110.59324 A23 111.9087 A24 111.1431 A25 111.13681 D1 -179.92834 D2 115.48583 D3 -179.96492 D4 -85.37429 D5 -1.97412 D6 7.63678 D7 -172.3265 D8 -179.93214 D9 93.84751 D10 -175.20808 D11 -53.71227 D12 63.44515 D13 -58.95997 D14 58.4662 D15 -125.93498 D16 -7.63495 D17 -0.53097 D18 179.69027 D19 179.48249 D20 -59.28447 D21 58.22271 D22 0.34596 D23 121.26805 D24 -120.50425 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 1.510938 3 6 0 1.154788 0.000000 2.195076 4 6 0 1.367290 -0.001467 3.684053 5 6 0 2.065053 -1.307243 4.160730 6 6 0 2.284383 -1.323520 5.654215 7 6 0 3.355739 -0.767509 6.269623 8 6 0 4.489007 -0.102298 5.616284 9 8 0 4.590983 0.173245 4.428824 10 1 0 5.317149 0.158843 6.312251 11 1 0 3.428089 -0.830561 7.354801 12 6 0 1.209936 -1.995847 6.466574 13 1 0 1.378615 -1.904896 7.543435 14 1 0 0.225423 -1.569314 6.230844 15 1 0 1.150516 -3.063056 6.212393 16 1 0 1.440031 -2.162756 3.875574 17 1 0 3.021529 -1.388202 3.638620 18 1 0 2.019345 0.836958 3.956980 19 1 0 0.425177 0.132632 4.226574 20 1 0 2.080515 -0.008982 1.616994 21 6 0 -1.375812 0.007437 2.132358 22 1 0 -1.359558 -0.001703 3.224750 23 1 0 -1.940917 0.894517 1.813461 24 1 0 -1.955868 -0.864067 1.797705 25 1 0 1.015371 -0.006131 -0.408363 26 1 0 -0.532230 -0.876465 -0.396558 27 1 0 -0.520491 0.883469 -0.396423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510938 0.000000 3 C 2.480301 1.342229 0.000000 4 C 3.929597 2.567472 1.504066 0.000000 5 C 4.825454 3.604820 2.530072 1.555360 0.000000 6 C 6.240214 4.912928 3.872123 2.543703 1.509592 7 C 7.152498 5.873256 4.694166 3.350511 2.530733 8 C 7.190570 6.084037 4.778300 3.672710 3.073448 9 O 6.381350 5.442536 4.102083 3.313217 2.940075 10 H 8.254806 7.165885 5.856758 4.747053 4.165883 11 H 8.156882 6.825859 5.699166 4.290534 3.505307 12 C 6.874877 5.477744 4.715098 3.427059 2.553883 13 H 7.901431 6.474583 5.681872 4.303254 3.503009 14 H 6.429384 4.979063 4.428757 3.201273 2.781778 15 H 7.021384 5.727973 5.051848 3.976534 2.851066 16 H 4.665970 3.513218 2.753716 2.170977 1.097210 17 H 4.929127 3.947628 2.737818 2.159075 1.092703 18 H 4.520613 3.280453 2.133604 1.096641 2.154345 19 H 4.249976 2.751916 2.162616 1.095394 2.183293 20 H 2.635013 2.083236 1.091435 2.186659 2.855926 21 C 2.537689 1.509661 2.531388 3.151578 4.205024 22 H 3.499631 2.187590 2.717014 2.765259 3.782651 23 H 2.802849 2.158435 3.244870 3.904630 5.138601 24 H 2.793524 2.157375 3.252798 3.917367 4.684879 25 H 1.094429 2.171343 2.607176 4.107522 4.865320 26 H 1.099417 2.165641 3.214154 4.585323 5.263110 27 H 1.099354 2.165515 3.209819 4.582261 5.679075 6 7 8 9 10 6 C 0.000000 7 C 1.354872 0.000000 8 C 2.520553 1.467533 0.000000 9 O 3.010365 2.408192 1.223268 0.000000 10 H 3.439197 2.169580 1.112827 2.018619 0.000000 11 H 2.107857 1.089413 2.162950 3.304738 2.373684 12 C 1.505452 2.480337 3.880828 4.504317 4.640658 13 H 2.174296 2.612520 4.078946 4.933435 4.613770 14 H 2.152262 3.231605 4.550600 5.034074 5.377622 15 H 2.150163 3.183680 4.501883 5.048919 5.267963 16 H 2.140283 3.368697 4.070849 3.961248 5.134127 17 H 2.147136 2.723809 2.778164 2.350686 3.848574 18 H 2.760167 3.115860 3.120052 2.697495 4.108851 19 H 2.759563 3.684087 4.301302 4.170910 5.318094 20 H 4.250733 4.883494 4.669460 3.773863 5.705208 21 C 5.250900 6.332856 6.822454 6.395615 7.892411 22 H 4.574692 5.664956 6.319435 6.073660 7.357775 23 H 6.125704 7.118587 7.536513 7.072912 8.570873 24 H 5.750087 6.944101 7.529824 7.131624 8.621151 25 H 6.332516 7.117058 6.954981 6.017936 7.981176 26 H 6.689172 7.717910 7.871875 7.115723 8.960760 27 H 7.024838 7.885877 7.887931 7.065026 8.922412 11 12 13 14 15 11 H 0.000000 12 C 2.658391 0.000000 13 H 2.321663 1.093779 0.000000 14 H 3.473629 1.098529 1.779147 0.000000 15 H 3.387693 1.098669 1.779055 1.757101 0.000000 16 H 4.222811 2.606546 3.677426 2.715647 2.520929 17 H 3.779717 3.412979 4.267753 3.817150 3.595850 18 H 4.038609 3.870141 4.559710 3.765469 4.588231 19 H 4.441961 3.188083 4.007759 2.636972 3.831713 20 H 5.950914 5.312623 6.261777 5.211872 5.595530 21 C 7.145181 5.429978 6.365818 4.674150 5.697100 22 H 6.376981 4.592203 5.456260 3.742481 4.959674 23 H 7.906236 6.319299 7.189479 5.502433 6.676073 24 H 7.737533 5.753397 6.724248 4.990804 5.828778 25 H 8.171145 7.159720 8.183419 6.866340 7.293659 26 H 8.704585 7.168733 8.231190 6.706454 7.161777 27 H 8.866265 7.641045 8.626872 7.105856 7.876787 16 17 18 19 20 16 H 0.000000 17 H 1.776856 0.000000 18 H 3.056226 2.461110 0.000000 19 H 2.534154 3.065888 1.763555 0.000000 20 H 3.185929 2.621969 2.488954 3.093558 0.000000 21 C 3.959483 4.853168 3.942643 2.764955 3.494577 22 H 3.596028 4.613847 3.557597 2.051092 3.797240 23 H 5.003003 5.759156 4.503517 3.464388 4.126358 24 H 4.187632 5.332744 4.833039 3.544318 4.129917 25 H 4.814923 4.723649 4.557958 4.674422 2.288365 26 H 4.878060 5.401271 5.329132 4.827862 3.410770 27 H 5.601169 5.829919 5.040342 4.778090 3.408159 21 22 23 24 25 21 C 0.000000 22 H 1.092551 0.000000 23 H 1.099068 1.770008 0.000000 24 H 1.099080 1.770795 1.758718 0.000000 25 H 3.489012 4.340486 3.806220 3.798822 0.000000 26 H 2.808618 3.816222 3.163062 2.615663 1.775581 27 H 2.809580 3.821054 2.627036 3.150934 1.774937 26 27 26 H 0.000000 27 H 1.759973 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 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 -4.029061 -0.932998 0.482141 2 6 0 -2.854360 -0.149989 -0.056291 3 6 0 -1.612526 -0.656586 -0.003500 4 6 0 -0.324062 -0.042808 -0.478211 5 6 0 0.648707 0.230697 0.704185 6 6 0 1.946838 0.847921 0.242927 7 6 0 3.010195 0.135088 -0.200715 8 6 0 3.110725 -1.327141 -0.274431 9 8 0 2.213662 -2.133946 -0.072618 10 1 0 4.126303 -1.693380 -0.544347 11 1 0 3.906725 0.669908 -0.512200 12 6 0 2.007046 2.351675 0.281475 13 1 0 2.935904 2.745861 -0.140655 14 1 0 1.161939 2.785058 -0.270556 15 1 0 1.914454 2.711165 1.315529 16 1 0 0.156232 0.907260 1.413833 17 1 0 0.841546 -0.719225 1.208627 18 1 0 0.177791 -0.738711 -1.161207 19 1 0 -0.499251 0.884727 -1.033976 20 1 0 -1.491653 -1.642725 0.448329 21 6 0 -3.218037 1.194888 -0.637773 22 1 0 -2.357536 1.752702 -1.014667 23 1 0 -3.931047 1.079558 -1.466185 24 1 0 -3.719229 1.818965 0.115428 25 1 0 -3.721505 -1.899226 0.893952 26 1 0 -4.548321 -0.374590 1.274142 27 1 0 -4.774437 -1.120261 -0.303942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8025033 0.4919947 0.4075597 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 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 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 **** 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 **** There are 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 583.7035379890 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 197 RedAO= T EigKep= 1.85D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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) = -465.890716966 A.U. after 14 cycles NFock= 14 Conv=0.95D-08 -V/T= 2.0099 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13478 -10.26576 -10.22286 -10.19585 -10.18802 Alpha occ. eigenvalues -- -10.18663 -10.18562 -10.18397 -10.17799 -10.17462 Alpha occ. eigenvalues -- -10.17124 -1.02736 -0.83104 -0.80448 -0.75309 Alpha occ. eigenvalues -- -0.71919 -0.68745 -0.67902 -0.62032 -0.59659 Alpha occ. eigenvalues -- -0.51960 -0.50399 -0.48914 -0.46508 -0.44775 Alpha occ. eigenvalues -- -0.43841 -0.43249 -0.42471 -0.41868 -0.39425 Alpha occ. eigenvalues -- -0.39159 -0.38400 -0.38057 -0.37155 -0.36846 Alpha occ. eigenvalues -- -0.36327 -0.34894 -0.33529 -0.31880 -0.25982 Alpha occ. eigenvalues -- -0.24298 -0.22686 Alpha virt. eigenvalues -- -0.05552 0.03349 0.07604 0.08306 0.10349 Alpha virt. eigenvalues -- 0.10981 0.12705 0.13099 0.14718 0.15195 Alpha virt. eigenvalues -- 0.16368 0.16872 0.17553 0.17885 0.17959 Alpha virt. eigenvalues -- 0.18848 0.20436 0.20945 0.22768 0.23641 Alpha virt. eigenvalues -- 0.24409 0.25081 0.26762 0.27907 0.29810 Alpha virt. eigenvalues -- 0.33986 0.37783 0.43270 0.45458 0.49580 Alpha virt. eigenvalues -- 0.51255 0.52097 0.53359 0.54288 0.54438 Alpha virt. eigenvalues -- 0.54858 0.55803 0.56691 0.56900 0.59853 Alpha virt. eigenvalues -- 0.61993 0.63555 0.64837 0.67371 0.67557 Alpha virt. eigenvalues -- 0.69353 0.70078 0.70931 0.73347 0.74182 Alpha virt. eigenvalues -- 0.74939 0.76610 0.77302 0.80265 0.80714 Alpha virt. eigenvalues -- 0.82528 0.83586 0.84037 0.85557 0.87051 Alpha virt. eigenvalues -- 0.87865 0.89286 0.89467 0.90354 0.90755 Alpha virt. eigenvalues -- 0.92023 0.92156 0.95030 0.95336 0.97079 Alpha virt. eigenvalues -- 0.97974 0.98377 0.99206 1.01707 1.04036 Alpha virt. eigenvalues -- 1.07390 1.10267 1.13931 1.18416 1.20240 Alpha virt. eigenvalues -- 1.22070 1.24230 1.28965 1.32828 1.35147 Alpha virt. eigenvalues -- 1.39918 1.41397 1.42957 1.44709 1.45858 Alpha virt. eigenvalues -- 1.48575 1.52828 1.53732 1.58770 1.62104 Alpha virt. eigenvalues -- 1.72915 1.73949 1.77225 1.81005 1.82881 Alpha virt. eigenvalues -- 1.83554 1.85057 1.85477 1.86620 1.88429 Alpha virt. eigenvalues -- 1.89744 1.90519 1.91889 1.96655 1.97285 Alpha virt. eigenvalues -- 2.01066 2.03941 2.04757 2.07415 2.08923 Alpha virt. eigenvalues -- 2.12406 2.13967 2.19291 2.21326 2.22744 Alpha virt. eigenvalues -- 2.25660 2.26638 2.28876 2.29726 2.35286 Alpha virt. eigenvalues -- 2.37206 2.39609 2.42075 2.42952 2.46280 Alpha virt. eigenvalues -- 2.49355 2.50104 2.54268 2.56060 2.58234 Alpha virt. eigenvalues -- 2.66584 2.69222 2.73015 2.77341 2.87327 Alpha virt. eigenvalues -- 2.90202 2.94802 3.06292 3.17119 3.90081 Alpha virt. eigenvalues -- 4.07998 4.11093 4.17711 4.22083 4.28792 Alpha virt. eigenvalues -- 4.31238 4.33742 4.49566 4.55128 4.58982 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13478 -10.26576 -10.22286 -10.19585 -10.18802 1 1 C 1S -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 2 2S -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 3 2PX -0.00000 -0.00000 -0.00003 -0.00000 -0.00000 4 2PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 5 2PZ -0.00000 0.00000 0.00000 0.00001 -0.00000 6 3S 0.00004 -0.00004 -0.00030 0.00001 0.00000 7 3PX -0.00000 0.00001 -0.00003 0.00001 0.00001 8 3PY 0.00004 -0.00000 -0.00006 0.00002 -0.00000 9 3PZ -0.00002 0.00001 0.00004 -0.00002 0.00001 10 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 11 4YY 0.00000 -0.00000 -0.00001 0.00000 -0.00000 12 4ZZ -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 13 4XY 0.00000 -0.00000 -0.00001 0.00000 0.00000 14 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 15 4YZ -0.00000 0.00000 -0.00001 -0.00000 -0.00000 16 2 C 1S -0.00000 0.00000 0.00002 0.00001 0.00002 17 2S -0.00002 0.00001 0.00006 0.00001 0.00001 18 2PX 0.00000 0.00000 0.00000 -0.00000 -0.00001 19 2PY -0.00000 0.00001 0.00004 0.00000 0.00000 20 2PZ -0.00000 0.00000 -0.00002 0.00000 0.00000 21 3S 0.00038 -0.00004 -0.00055 -0.00005 -0.00014 22 3PX 0.00030 -0.00007 -0.00036 0.00001 -0.00005 23 3PY -0.00009 -0.00005 -0.00076 -0.00012 -0.00005 24 3PZ 0.00002 0.00000 0.00043 -0.00002 0.00003 25 4XX 0.00001 -0.00000 0.00000 -0.00000 -0.00001 26 4YY -0.00001 0.00000 0.00001 0.00000 -0.00000 27 4ZZ -0.00001 0.00000 0.00001 0.00000 0.00000 28 4XY -0.00000 0.00000 -0.00000 -0.00001 0.00000 29 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 30 4YZ -0.00000 0.00000 0.00001 0.00000 0.00000 31 3 C 1S -0.00000 -0.00001 -0.00010 -0.00001 0.00001 32 2S 0.00001 -0.00004 -0.00028 -0.00004 -0.00001 33 2PX -0.00002 0.00000 -0.00003 -0.00000 0.00001 34 2PY 0.00002 0.00001 -0.00004 -0.00001 -0.00000 35 2PZ 0.00000 -0.00001 0.00002 -0.00001 0.00000 36 3S -0.00019 0.00039 0.00246 0.00015 0.00017 37 3PX 0.00040 0.00019 0.00122 0.00020 0.00002 38 3PY -0.00022 0.00003 0.00105 0.00014 0.00016 39 3PZ 0.00001 0.00001 -0.00073 0.00012 -0.00010 40 4XX -0.00001 0.00001 0.00000 0.00001 0.00002 41 4YY -0.00001 -0.00001 -0.00008 0.00001 0.00001 42 4ZZ -0.00000 -0.00001 -0.00009 -0.00002 0.00000 43 4XY 0.00001 0.00000 0.00005 0.00001 0.00000 44 4XZ -0.00001 -0.00000 -0.00004 0.00001 -0.00001 45 4YZ -0.00000 -0.00001 -0.00004 0.00000 -0.00001 46 4 C 1S -0.00001 0.00004 -0.00016 0.00008 0.00002 47 2S -0.00007 0.00011 -0.00027 0.00016 0.00008 48 2PX 0.00003 -0.00000 -0.00019 -0.00000 -0.00003 49 2PY -0.00004 -0.00003 -0.00011 0.00001 0.00000 50 2PZ 0.00005 -0.00002 0.00002 0.00001 0.00000 51 3S 0.00056 -0.00088 0.00038 -0.00116 -0.00048 52 3PX 0.00021 -0.00011 0.00250 -0.00038 0.00014 53 3PY 0.00030 0.00020 0.00115 -0.00025 -0.00009 54 3PZ -0.00022 -0.00003 -0.00010 -0.00043 0.00004 55 4XX 0.00001 0.00001 -0.00014 0.00001 -0.00001 56 4YY -0.00000 0.00004 -0.00010 0.00001 0.00003 57 4ZZ -0.00004 0.00005 -0.00008 0.00005 0.00004 58 4XY -0.00002 -0.00000 -0.00002 -0.00004 -0.00002 59 4XZ 0.00002 0.00000 0.00012 -0.00002 0.00002 60 4YZ -0.00001 -0.00000 0.00004 -0.00002 0.00001 61 5 C 1S 0.00002 -0.00006 0.00335 -0.00062 -0.00132 62 2S 0.00006 -0.00012 0.00026 -0.00046 -0.00012 63 2PX 0.00004 -0.00008 -0.00015 -0.00005 -0.00007 64 2PY -0.00005 0.00004 -0.00007 -0.00014 -0.00001 65 2PZ -0.00008 0.00004 -0.00000 0.00006 0.00005 66 3S -0.00044 0.00106 0.00194 0.00229 -0.00080 67 3PX -0.00028 0.00036 0.00187 0.00048 -0.00047 68 3PY -0.00021 0.00023 0.00051 0.00049 0.00031 69 3PZ 0.00055 -0.00034 0.00062 -0.00090 0.00002 70 4XX 0.00003 -0.00007 -0.00029 -0.00002 0.00002 71 4YY 0.00005 -0.00002 -0.00011 -0.00010 0.00007 72 4ZZ 0.00003 -0.00006 -0.00014 -0.00012 -0.00002 73 4XY -0.00003 0.00005 -0.00019 0.00003 0.00003 74 4XZ -0.00001 0.00001 0.00007 -0.00005 -0.00002 75 4YZ 0.00002 -0.00002 0.00005 0.00002 -0.00001 76 6 C 1S 0.00001 -0.00002 0.99288 -0.00478 -0.01091 77 2S 0.00004 -0.00012 0.04950 -0.00039 -0.00111 78 2PX -0.00005 0.00005 -0.00008 -0.00001 -0.00030 79 2PY 0.00004 0.00004 0.00006 -0.00023 0.00025 80 2PZ 0.00000 -0.00002 -0.00011 0.00003 0.00013 81 3S -0.00170 0.00164 -0.01830 0.00364 0.00663 82 3PX -0.00126 0.00180 -0.00068 0.00078 0.00191 83 3PY 0.00024 -0.00108 0.00075 0.00332 -0.00318 84 3PZ 0.00049 -0.00073 0.00074 -0.00014 -0.00081 85 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0.58390 129 3PZ 0.53084 130 4XX -0.00589 131 4YY -0.00797 132 4ZZ -0.00740 133 4XY 0.00792 134 4XZ 0.00532 135 4YZ 0.00485 136 10 H 1S 0.53733 137 2S 0.36337 138 11 H 1S 0.53245 139 2S 0.34505 140 12 C 1S 1.99190 141 2S 0.67871 142 2PX 0.72524 143 2PY 0.69649 144 2PZ 0.71712 145 3S 0.64540 146 3PX 0.37254 147 3PY 0.29371 148 3PZ 0.36948 149 4XX 0.00587 150 4YY -0.00157 151 4ZZ 0.00533 152 4XY 0.00719 153 4XZ 0.00589 154 4YZ 0.00605 155 13 H 1S 0.52653 156 2S 0.31192 157 14 H 1S 0.52171 158 2S 0.31026 159 15 H 1S 0.52124 160 2S 0.30868 161 16 H 1S 0.53128 162 2S 0.33242 163 17 H 1S 0.52366 164 2S 0.29525 165 18 H 1S 0.52589 166 2S 0.30506 167 19 H 1S 0.53396 168 2S 0.33364 169 20 H 1S 0.53295 170 2S 0.34322 171 21 C 1S 1.99189 172 2S 0.67634 173 2PX 0.71924 174 2PY 0.70450 175 2PZ 0.71150 176 3S 0.64376 177 3PX 0.36613 178 3PY 0.31949 179 3PZ 0.35064 180 4XX 0.00219 181 4YY -0.00129 182 4ZZ 0.00107 183 4XY 0.00822 184 4XZ 0.01038 185 4YZ 0.00803 186 22 H 1S 0.52894 187 2S 0.32141 188 23 H 1S 0.52358 189 2S 0.32332 190 24 H 1S 0.52398 191 2S 0.32561 192 25 H 1S 0.52692 193 2S 0.31931 194 26 H 1S 0.52448 195 2S 0.32828 196 27 H 1S 0.52428 197 2S 0.32677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.176676 0.364130 -0.025465 0.007034 -0.000091 0.000002 2 C 0.364130 4.600260 0.716519 -0.024466 -0.001670 -0.000010 3 C -0.025465 0.716519 4.927643 0.362629 -0.042909 0.004144 4 C 0.007034 -0.024466 0.362629 5.077522 0.342532 -0.029171 5 C -0.000091 -0.001670 -0.042909 0.342532 5.165426 0.375785 6 C 0.000002 -0.000010 0.004144 -0.029171 0.375785 4.665070 7 C -0.000000 -0.000001 0.000164 -0.002228 -0.051141 0.626272 8 C 0.000000 0.000000 -0.000028 -0.000182 -0.010672 -0.024273 9 O -0.000000 -0.000003 -0.000524 -0.002791 -0.005887 -0.007201 10 H 0.000000 -0.000000 -0.000002 -0.000077 0.000228 0.005338 11 H 0.000000 -0.000000 0.000003 -0.000125 0.006373 -0.037519 12 C 0.000000 0.000004 -0.000041 -0.001555 -0.071293 0.366188 13 H 0.000000 -0.000000 0.000002 -0.000089 0.004671 -0.030223 14 H -0.000000 0.000004 -0.000119 0.000879 -0.000777 -0.031601 15 H 0.000000 -0.000001 0.000007 0.000036 -0.002764 -0.026391 16 H -0.000059 0.001141 0.001392 -0.040041 0.352353 -0.038744 17 H 0.000001 0.000047 -0.002997 -0.032378 0.352620 -0.019211 18 H -0.000185 0.000363 -0.027530 0.365224 -0.041282 -0.005482 19 H 0.000052 -0.006725 -0.038056 0.361041 -0.041595 -0.002504 20 H -0.016909 -0.034862 0.353192 -0.061349 -0.002394 0.000004 21 C -0.089452 0.378761 -0.047593 -0.020961 0.000388 -0.000006 22 H 0.005251 -0.023899 -0.006583 0.002482 -0.000158 0.000001 23 H -0.002173 -0.032442 0.000236 0.000287 -0.000025 0.000000 24 H -0.001959 -0.031751 -0.000446 0.000681 0.000050 -0.000002 25 H 0.363686 -0.028883 -0.004724 -0.000003 -0.000003 0.000000 26 H 0.362730 -0.032849 -0.001373 -0.000121 0.000016 -0.000000 27 H 0.362623 -0.032496 -0.001522 -0.000219 -0.000004 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 2 C -0.000001 0.000000 -0.000003 -0.000000 -0.000000 0.000004 3 C 0.000164 -0.000028 -0.000524 -0.000002 0.000003 -0.000041 4 C -0.002228 -0.000182 -0.002791 -0.000077 -0.000125 -0.001555 5 C -0.051141 -0.010672 -0.005887 0.000228 0.006373 -0.071293 6 C 0.626272 -0.024273 -0.007201 0.005338 -0.037519 0.366188 7 C 5.235971 0.330954 -0.075121 -0.113307 0.327826 -0.034867 8 C 0.330954 4.625419 0.533494 0.347987 -0.033447 0.005331 9 O -0.075121 0.533494 8.007285 -0.055897 0.003470 0.000012 10 H -0.113307 0.347987 -0.055897 0.712255 0.003842 -0.000232 11 H 0.327826 -0.033447 0.003470 0.003842 0.612862 -0.013410 12 C -0.034867 0.005331 0.000012 -0.000232 -0.013410 5.182465 13 H -0.004496 0.000084 0.000001 -0.000003 0.007385 0.365391 14 H -0.000131 -0.000121 0.000004 0.000003 0.000192 0.362445 15 H -0.001439 -0.000153 0.000004 0.000005 0.000246 0.360465 16 H 0.004564 0.000208 0.000489 0.000015 -0.000140 -0.007711 17 H -0.014776 0.002359 0.016854 0.000346 -0.000029 0.004830 18 H 0.000597 0.000994 0.008624 0.000195 -0.000029 -0.000129 19 H -0.000198 0.000080 0.000118 0.000003 -0.000004 0.001469 20 H -0.000003 -0.000013 0.000312 0.000001 -0.000000 -0.000002 21 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000006 22 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000009 23 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 24 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 25 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000000 0.000000 -0.000059 0.000001 -0.000185 2 C -0.000000 0.000004 -0.000001 0.001141 0.000047 0.000363 3 C 0.000002 -0.000119 0.000007 0.001392 -0.002997 -0.027530 4 C -0.000089 0.000879 0.000036 -0.040041 -0.032378 0.365224 5 C 0.004671 -0.000777 -0.002764 0.352353 0.352620 -0.041282 6 C -0.030223 -0.031601 -0.026391 -0.038744 -0.019211 -0.005482 7 C -0.004496 -0.000131 -0.001439 0.004564 -0.014776 0.000597 8 C 0.000084 -0.000121 -0.000153 0.000208 0.002359 0.000994 9 O 0.000001 0.000004 0.000004 0.000489 0.016854 0.008624 10 H -0.000003 0.000003 0.000005 0.000015 0.000346 0.000195 11 H 0.007385 0.000192 0.000246 -0.000140 -0.000029 -0.000029 12 C 0.365391 0.362445 0.360465 -0.007711 0.004830 -0.000129 13 H 0.549558 -0.027316 -0.026446 0.000196 -0.000169 0.000009 14 H -0.027316 0.558174 -0.032722 0.000334 0.000011 0.000059 15 H -0.026446 -0.032722 0.555171 0.003798 0.000096 -0.000004 16 H 0.000196 0.000334 0.003798 0.616136 -0.032019 0.006044 17 H -0.000169 0.000011 0.000096 -0.032019 0.539662 -0.005807 18 H 0.000009 0.000059 -0.000004 0.006044 -0.005807 0.566265 19 H -0.000109 0.002563 0.000012 -0.004365 0.005388 -0.034817 20 H -0.000000 0.000001 0.000001 -0.000074 0.004075 -0.002457 21 C 0.000000 -0.000006 0.000000 0.000243 -0.000000 0.000423 22 H 0.000000 0.000094 -0.000000 -0.000004 0.000002 -0.000148 23 H 0.000000 -0.000000 -0.000000 0.000005 0.000000 0.000040 24 H -0.000000 0.000000 0.000000 -0.000051 0.000001 -0.000021 25 H 0.000000 -0.000000 0.000000 -0.000002 0.000002 -0.000010 26 H -0.000000 0.000000 0.000000 -0.000007 -0.000000 -0.000004 27 H 0.000000 0.000000 -0.000000 0.000002 0.000000 0.000018 19 20 21 22 23 24 1 C 0.000052 -0.016909 -0.089452 0.005251 -0.002173 -0.001959 2 C -0.006725 -0.034862 0.378761 -0.023899 -0.032442 -0.031751 3 C -0.038056 0.353192 -0.047593 -0.006583 0.000236 -0.000446 4 C 0.361041 -0.061349 -0.020961 0.002482 0.000287 0.000681 5 C -0.041595 -0.002394 0.000388 -0.000158 -0.000025 0.000050 6 C -0.002504 0.000004 -0.000006 0.000001 0.000000 -0.000002 7 C -0.000198 -0.000003 0.000000 -0.000000 0.000000 0.000000 8 C 0.000080 -0.000013 -0.000000 -0.000000 0.000000 -0.000000 9 O 0.000118 0.000312 -0.000000 -0.000000 -0.000000 0.000000 10 H 0.000003 0.000001 -0.000000 -0.000000 0.000000 -0.000000 11 H -0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000000 12 C 0.001469 -0.000002 -0.000006 -0.000009 0.000000 0.000000 13 H -0.000109 -0.000000 0.000000 0.000000 0.000000 -0.000000 14 H 0.002563 0.000001 -0.000006 0.000094 -0.000000 0.000000 15 H 0.000012 0.000001 0.000000 -0.000000 -0.000000 0.000000 16 H -0.004365 -0.000074 0.000243 -0.000004 0.000005 -0.000051 17 H 0.005388 0.004075 -0.000000 0.000002 0.000000 0.000001 18 H -0.034817 -0.002457 0.000423 -0.000148 0.000040 -0.000021 19 H 0.610220 0.005419 0.002300 0.007653 -0.000189 -0.000174 20 H 0.005419 0.614716 0.007667 -0.000043 -0.000171 -0.000178 21 C 0.002300 0.007667 5.189014 0.359481 0.364882 0.363624 22 H 0.007653 -0.000043 0.359481 0.563597 -0.028393 -0.028702 23 H -0.000189 -0.000171 0.364882 -0.028393 0.578625 -0.037657 24 H -0.000174 -0.000178 0.363624 -0.028702 -0.037657 0.582266 25 H 0.000013 0.008698 0.005210 -0.000187 -0.000042 -0.000031 26 H 0.000001 0.000271 -0.001096 -0.000053 -0.000897 0.004831 27 H -0.000000 0.000272 -0.000768 -0.000033 0.004809 -0.000895 25 26 27 1 C 0.363686 0.362730 0.362623 2 C -0.028883 -0.032849 -0.032496 3 C -0.004724 -0.001373 -0.001522 4 C -0.000003 -0.000121 -0.000219 5 C -0.000003 0.000016 -0.000004 6 C 0.000000 -0.000000 0.000000 7 C 0.000000 0.000000 -0.000000 8 C 0.000000 -0.000000 0.000000 9 O -0.000000 0.000000 -0.000000 10 H -0.000000 -0.000000 -0.000000 11 H 0.000000 -0.000000 0.000000 12 C -0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 0.000000 14 H -0.000000 0.000000 0.000000 15 H 0.000000 0.000000 -0.000000 16 H -0.000002 -0.000007 0.000002 17 H 0.000002 -0.000000 0.000000 18 H -0.000010 -0.000004 0.000018 19 H 0.000013 0.000001 -0.000000 20 H 0.008698 0.000271 0.000272 21 C 0.005210 -0.001096 -0.000768 22 H -0.000187 -0.000053 -0.000033 23 H -0.000042 -0.000897 0.004809 24 H -0.000031 0.004831 -0.000895 25 H 0.557438 -0.027500 -0.027435 26 H -0.027500 0.588116 -0.039304 27 H -0.027435 -0.039304 0.586002 Mulliken charges: 1 1 C -0.505891 2 C 0.188828 3 C -0.166019 4 C -0.304591 5 C -0.327776 6 C 0.209532 7 C -0.228639 8 C 0.221978 9 O -0.423241 10 H 0.099300 11 H 0.122504 12 C -0.519346 13 H 0.161553 14 H 0.168031 15 H 0.170078 16 H 0.136298 17 H 0.181093 18 H 0.169052 19 H 0.132405 20 H 0.123829 21 C -0.512106 22 H 0.149651 23 H 0.153103 24 H 0.150414 25 H 0.153771 26 H 0.147239 27 H 0.148950 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055931 2 C 0.188828 3 C -0.042190 4 C -0.003134 5 C -0.010385 6 C 0.209532 7 C -0.106135 8 C 0.321278 9 O -0.423241 12 C -0.019684 21 C -0.058938 Electronic spatial extent (au): = 2778.7706 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1994 Y= 3.0005 Z= 0.0398 Tot= 3.0074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1614 YY= -71.2662 ZZ= -68.4579 XY= 4.3065 XZ= -0.9536 YZ= -0.0521 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8004 YY= -4.3043 ZZ= -1.4961 XY= 4.3065 XZ= -0.9536 YZ= -0.0521 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.4113 YYY= 11.8091 ZZZ= 0.8031 XYY= -4.4688 XXY= 4.2170 XXZ= -6.0233 XZZ= 2.9225 YZZ= -2.1941 YYZ= 2.0732 XYZ= 2.1439 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2676.4238 YYYY= -777.2020 ZZZZ= -183.2494 XXXY= -26.7810 XXXZ= -20.3929 YYYX= 27.0787 YYYZ= -0.3687 ZZZX= 2.4864 ZZZY= 3.8659 XXYY= -601.6637 XXZZ= -502.6570 YYZZ= -149.8124 XXYZ= 4.0453 YYXZ= -3.9371 ZZXY= -8.9469 N-N= 5.837035379890D+02 E-N=-2.247844907461D+03 KE= 4.613276337432D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.134780 29.028123 2 O -10.265761 15.883822 3 O -10.222858 15.884063 4 O -10.195851 15.881709 5 O -10.188025 15.879258 6 O -10.186627 15.882444 7 O -10.185622 15.884381 8 O -10.183967 15.885745 9 O -10.177994 15.882195 10 O -10.174621 15.882082 11 O -10.171235 15.881740 12 O -1.027356 2.661954 13 O -0.831040 1.447069 14 O -0.804481 1.454446 15 O -0.753086 1.420230 16 O -0.719188 1.498008 17 O -0.687445 1.340649 18 O -0.679022 1.447032 19 O -0.620323 1.523019 20 O -0.596593 1.476110 21 O -0.519604 1.227940 22 O -0.503989 1.422637 23 O -0.489138 1.154970 24 O -0.465076 1.078878 25 O -0.447748 1.354693 26 O -0.438407 1.086574 27 O -0.432490 1.188596 28 O -0.424712 0.995547 29 O -0.418678 1.309915 30 O -0.394250 1.383657 31 O -0.391590 1.417930 32 O -0.383998 1.489437 33 O -0.380573 1.015536 34 O -0.371548 1.271386 35 O -0.368463 1.246100 36 O -0.363266 1.210935 37 O -0.348942 1.323669 38 O -0.335286 1.262427 39 O -0.318799 1.355699 40 O -0.259821 1.354017 41 O -0.242982 2.199102 42 O -0.226857 1.190090 43 V -0.055515 1.655724 44 V 0.033494 1.370135 45 V 0.076045 1.680174 46 V 0.083057 0.935046 47 V 0.103491 0.942934 48 V 0.109809 1.009819 49 V 0.127052 1.035534 50 V 0.130994 0.954825 51 V 0.147185 0.974012 52 V 0.151946 1.068157 53 V 0.163684 1.026365 54 V 0.168721 1.108527 55 V 0.175534 1.020848 56 V 0.178852 1.085127 57 V 0.179587 1.111634 58 V 0.188481 0.968917 59 V 0.204355 1.255089 60 V 0.209451 1.261145 61 V 0.227680 1.602763 62 V 0.236413 1.505124 63 V 0.244089 1.304205 64 V 0.250806 1.509277 65 V 0.267617 1.739167 66 V 0.279068 1.810593 67 V 0.298095 1.600793 68 V 0.339859 1.424037 69 V 0.377831 1.910963 70 V 0.432704 1.738208 71 V 0.454584 1.539712 72 V 0.495803 1.888240 73 V 0.512552 1.815996 74 V 0.520972 1.998772 75 V 0.533586 2.084186 76 V 0.542884 2.064870 77 V 0.544376 1.949027 78 V 0.548579 1.974529 79 V 0.558029 1.888993 80 V 0.566910 2.042109 81 V 0.568997 2.253557 82 V 0.598531 2.086110 83 V 0.619925 2.008244 84 V 0.635549 1.944400 85 V 0.648372 2.313712 86 V 0.673711 2.114562 87 V 0.675575 2.118880 88 V 0.693533 2.508412 89 V 0.700783 2.666604 90 V 0.709313 2.399316 91 V 0.733473 2.353698 92 V 0.741819 2.394804 93 V 0.749388 2.220849 94 V 0.766101 2.253773 95 V 0.773018 2.471246 96 V 0.802646 2.371712 97 V 0.807135 2.572704 98 V 0.825276 2.603465 99 V 0.835858 2.484036 100 V 0.840371 2.459520 101 V 0.855572 2.654572 102 V 0.870507 2.556652 103 V 0.878648 2.500144 104 V 0.892856 2.456264 105 V 0.894674 2.398836 106 V 0.903541 2.568739 107 V 0.907555 2.495938 108 V 0.920228 2.538243 109 V 0.921559 2.595824 110 V 0.950296 2.656798 111 V 0.953355 2.677912 112 V 0.970795 2.701993 113 V 0.979743 2.531246 114 V 0.983772 2.684167 115 V 0.992059 2.616824 116 V 1.017068 2.755208 117 V 1.040356 2.489251 118 V 1.073905 3.143485 119 V 1.102670 2.410404 120 V 1.139309 2.494993 121 V 1.184164 2.220992 122 V 1.202401 2.688632 123 V 1.220705 2.369860 124 V 1.242296 2.707001 125 V 1.289651 2.391249 126 V 1.328282 2.494348 127 V 1.351467 2.460955 128 V 1.399175 2.533406 129 V 1.413970 2.567997 130 V 1.429568 2.575014 131 V 1.447090 2.558109 132 V 1.458580 2.580378 133 V 1.485750 2.655175 134 V 1.528277 2.698157 135 V 1.537320 2.698232 136 V 1.587698 2.692432 137 V 1.621045 2.824340 138 V 1.729152 2.926615 139 V 1.739493 3.106844 140 V 1.772250 3.103608 141 V 1.810054 3.059790 142 V 1.828814 3.088352 143 V 1.835544 2.987167 144 V 1.850566 3.181550 145 V 1.854768 3.132013 146 V 1.866197 3.172088 147 V 1.884286 3.252472 148 V 1.897443 3.157879 149 V 1.905188 3.146362 150 V 1.918886 3.290407 151 V 1.966555 3.256796 152 V 1.972845 3.258922 153 V 2.010665 3.254122 154 V 2.039407 3.414867 155 V 2.047574 3.342117 156 V 2.074152 3.395183 157 V 2.089228 3.335651 158 V 2.124059 3.472006 159 V 2.139667 3.535807 160 V 2.192905 3.484530 161 V 2.213261 3.507883 162 V 2.227444 3.578712 163 V 2.256599 3.913097 164 V 2.266379 3.627587 165 V 2.288759 3.656175 166 V 2.297265 3.681964 167 V 2.352858 3.824103 168 V 2.372057 3.755083 169 V 2.396095 3.784546 170 V 2.420749 3.747148 171 V 2.429524 3.774197 172 V 2.462805 3.893652 173 V 2.493548 3.955096 174 V 2.501035 4.009322 175 V 2.542677 4.102527 176 V 2.560599 4.008221 177 V 2.582344 4.145018 178 V 2.665835 3.996646 179 V 2.692220 4.250208 180 V 2.730146 4.343440 181 V 2.773410 4.338290 182 V 2.873269 4.702748 183 V 2.902021 4.804693 184 V 2.948021 4.949103 185 V 3.062924 4.837605 186 V 3.171189 5.091381 187 V 3.900805 10.366950 188 V 4.079980 10.256761 189 V 4.110925 10.230924 190 V 4.177109 10.417312 191 V 4.220832 10.306949 192 V 4.287919 10.296617 193 V 4.312383 10.227959 194 V 4.337416 10.165943 195 V 4.495656 10.515551 196 V 4.551282 10.184593 197 V 4.589825 10.265996 Total kinetic energy from orbitals= 4.613276337432D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/513793/Gau-18594.EIn" output file "/scratch/webmo-13362/513793/Gau-18594.EOu" message file "/scratch/webmo-13362/513793/Gau-18594.EMs" fchk file "/scratch/webmo-13362/513793/Gau-18594.EFC" mat. el file "/scratch/webmo-13362/513793/Gau-18594.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/513793/Gau-18594.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 76 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 76 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 76 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 185 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 185 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 185 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 228 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 27 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 52 to matrix element file. Write BOND TYPES from file 0 offset 0 length 52 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 27 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 27 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 27 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 27 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 27 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 108 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 27 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 27 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 27 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 27 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 27 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 27 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 27 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 81 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 81 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 19503 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 19503 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 19503 length 19503 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 19503 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 38809 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 58509 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 197 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 38809 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 19503 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 19503 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 19503 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 19503 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Neral C10H16O NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.17459 2 C 1 s Val( 2s) 1.10427 -0.17423 3 C 1 s Ryd( 3s) 0.00019 1.28408 4 C 1 s Ryd( 4s) 0.00003 4.25880 5 C 1 px Val( 2p) 1.15428 -0.05870 6 C 1 px Ryd( 3p) 0.00126 0.59118 7 C 1 py Val( 2p) 1.20537 -0.06927 8 C 1 py Ryd( 3p) 0.00183 0.66414 9 C 1 pz Val( 2p) 1.21962 -0.07438 10 C 1 pz Ryd( 3p) 0.00044 0.64056 11 C 1 dxy Ryd( 3d) 0.00079 2.10755 12 C 1 dxz Ryd( 3d) 0.00142 2.18892 13 C 1 dyz Ryd( 3d) 0.00095 2.06942 14 C 1 dx2y2 Ryd( 3d) 0.00068 2.06697 15 C 1 dz2 Ryd( 3d) 0.00039 1.90984 16 C 2 s Cor( 1s) 2.00000 -10.18658 17 C 2 s Val( 2s) 0.89684 -0.06231 18 C 2 s Ryd( 3s) 0.00036 1.00852 19 C 2 s Ryd( 4s) 0.00008 4.32921 20 C 2 px Val( 2p) 1.07876 0.01390 21 C 2 px Ryd( 3p) 0.00260 0.85477 22 C 2 py Val( 2p) 1.02834 -0.01114 23 C 2 py Ryd( 3p) 0.00349 0.98914 24 C 2 pz Val( 2p) 0.99755 -0.06360 25 C 2 pz Ryd( 3p) 0.00253 0.77170 26 C 2 dxy Ryd( 3d) 0.00080 2.35008 27 C 2 dxz Ryd( 3d) 0.00088 2.06363 28 C 2 dyz Ryd( 3d) 0.00053 2.08759 29 C 2 dx2y2 Ryd( 3d) 0.00079 2.33472 30 C 2 dz2 Ryd( 3d) 0.00038 2.11327 31 C 3 s Cor( 1s) 2.00000 -10.17122 32 C 3 s Val( 2s) 0.95697 -0.07278 33 C 3 s Ryd( 3s) 0.00106 1.13102 34 C 3 s Ryd( 4s) 0.00006 4.23901 35 C 3 px Val( 2p) 1.05677 0.02656 36 C 3 px Ryd( 3p) 0.00228 0.79412 37 C 3 py Val( 2p) 1.14746 -0.03582 38 C 3 py Ryd( 3p) 0.00390 0.98163 39 C 3 pz Val( 2p) 1.05194 -0.07209 40 C 3 pz Ryd( 3p) 0.00295 0.75306 41 C 3 dxy Ryd( 3d) 0.00074 2.28751 42 C 3 dxz Ryd( 3d) 0.00077 2.06568 43 C 3 dyz Ryd( 3d) 0.00073 2.00004 44 C 3 dx2y2 Ryd( 3d) 0.00098 2.33445 45 C 3 dz2 Ryd( 3d) 0.00039 2.08370 46 C 4 s Cor( 1s) 1.99999 -10.18393 47 C 4 s Val( 2s) 1.03969 -0.14886 48 C 4 s Ryd( 3s) 0.00080 1.43545 49 C 4 s Ryd( 4s) 0.00003 4.35842 50 C 4 px Val( 2p) 1.07098 -0.04403 51 C 4 px Ryd( 3p) 0.00233 0.74950 52 C 4 py Val( 2p) 1.21654 -0.07116 53 C 4 py Ryd( 3p) 0.00400 0.90226 54 C 4 pz Val( 2p) 1.12617 -0.05777 55 C 4 pz Ryd( 3p) 0.00101 0.64941 56 C 4 dxy Ryd( 3d) 0.00070 2.11360 57 C 4 dxz Ryd( 3d) 0.00098 2.21826 58 C 4 dyz Ryd( 3d) 0.00133 2.17096 59 C 4 dx2y2 Ryd( 3d) 0.00075 2.12909 60 C 4 dz2 Ryd( 3d) 0.00035 1.96257 61 C 5 s Cor( 1s) 1.99999 -10.18558 62 C 5 s Val( 2s) 1.04223 -0.15464 63 C 5 s Ryd( 3s) 0.00070 1.47892 64 C 5 s Ryd( 4s) 0.00004 4.31239 65 C 5 px Val( 2p) 1.05736 -0.05043 66 C 5 px Ryd( 3p) 0.00210 0.74867 67 C 5 py Val( 2p) 1.23738 -0.08050 68 C 5 py Ryd( 3p) 0.00468 0.93901 69 C 5 pz Val( 2p) 1.14097 -0.06642 70 C 5 pz Ryd( 3p) 0.00149 0.67876 71 C 5 dxy Ryd( 3d) 0.00071 2.12125 72 C 5 dxz Ryd( 3d) 0.00087 2.20589 73 C 5 dyz Ryd( 3d) 0.00135 2.15928 74 C 5 dx2y2 Ryd( 3d) 0.00078 2.14848 75 C 5 dz2 Ryd( 3d) 0.00042 1.95676 76 C 6 s Cor( 1s) 2.00000 -10.22282 77 C 6 s Val( 2s) 0.90987 -0.09507 78 C 6 s Ryd( 3s) 0.00089 1.08339 79 C 6 s Ryd( 4s) 0.00006 4.32810 80 C 6 px Val( 2p) 1.04288 -0.02105 81 C 6 px Ryd( 3p) 0.00324 0.92225 82 C 6 py Val( 2p) 1.04424 -0.02172 83 C 6 py Ryd( 3p) 0.00410 1.01863 84 C 6 pz Val( 2p) 0.88098 -0.08991 85 C 6 pz Ryd( 3p) 0.00255 0.73046 86 C 6 dxy Ryd( 3d) 0.00083 2.31653 87 C 6 dxz Ryd( 3d) 0.00070 2.10439 88 C 6 dyz Ryd( 3d) 0.00051 1.96078 89 C 6 dx2y2 Ryd( 3d) 0.00083 2.33980 90 C 6 dz2 Ryd( 3d) 0.00059 2.12964 91 C 7 s Cor( 1s) 2.00000 -10.18800 92 C 7 s Val( 2s) 0.99523 -0.11125 93 C 7 s Ryd( 3s) 0.00073 1.04287 94 C 7 s Ryd( 4s) 0.00010 4.19325 95 C 7 px Val( 2p) 1.16584 -0.04558 96 C 7 px Ryd( 3p) 0.00335 0.92324 97 C 7 py Val( 2p) 1.10012 -0.03012 98 C 7 py Ryd( 3p) 0.00376 0.89900 99 C 7 pz Val( 2p) 1.10094 -0.10384 100 C 7 pz Ryd( 3p) 0.00109 0.65673 101 C 7 dxy Ryd( 3d) 0.00088 2.29898 102 C 7 dxz Ryd( 3d) 0.00056 2.02188 103 C 7 dyz Ryd( 3d) 0.00026 1.93965 104 C 7 dx2y2 Ryd( 3d) 0.00094 2.29962 105 C 7 dz2 Ryd( 3d) 0.00063 2.09650 106 C 8 s Cor( 1s) 2.00000 -10.26573 107 C 8 s Val( 2s) 0.93919 -0.13949 108 C 8 s Ryd( 3s) 0.00616 1.16205 109 C 8 s Ryd( 4s) 0.00016 3.74653 110 C 8 px Val( 2p) 0.97179 -0.01856 111 C 8 px Ryd( 3p) 0.00893 0.93443 112 C 8 py Val( 2p) 0.92583 0.02404 113 C 8 py Ryd( 3p) 0.00880 0.61992 114 C 8 pz Val( 2p) 0.76708 -0.10779 115 C 8 pz Ryd( 3p) 0.00139 0.59534 116 C 8 dxy Ryd( 3d) 0.00159 2.32913 117 C 8 dxz Ryd( 3d) 0.00109 1.97338 118 C 8 dyz Ryd( 3d) 0.00118 1.99492 119 C 8 dx2y2 Ryd( 3d) 0.00348 2.41780 120 C 8 dz2 Ryd( 3d) 0.00055 2.14817 121 O 9 s Cor( 1s) 2.00000 -19.13468 122 O 9 s Val( 2s) 1.71072 -0.66857 123 O 9 s Ryd( 3s) 0.00111 1.81514 124 O 9 s Ryd( 4s) 0.00003 3.51656 125 O 9 px Val( 2p) 1.69178 -0.25731 126 O 9 px Ryd( 3p) 0.00157 1.22138 127 O 9 py Val( 2p) 1.75297 -0.25819 128 O 9 py Ryd( 3p) 0.00188 1.20684 129 O 9 pz Val( 2p) 1.38112 -0.23615 130 O 9 pz Ryd( 3p) 0.00056 1.04472 131 O 9 dxy Ryd( 3d) 0.00397 2.40494 132 O 9 dxz Ryd( 3d) 0.00187 1.97848 133 O 9 dyz Ryd( 3d) 0.00172 1.93647 134 O 9 dx2y2 Ryd( 3d) 0.00310 2.10718 135 O 9 dz2 Ryd( 3d) 0.00131 2.03457 136 H 10 s Val( 1s) 0.85074 0.04602 137 H 10 s Ryd( 2s) 0.00360 0.63314 138 H 11 s Val( 1s) 0.76799 0.09301 139 H 11 s Ryd( 2s) 0.00142 0.61574 140 C 12 s Cor( 1s) 1.99999 -10.19582 141 C 12 s Val( 2s) 1.10689 -0.19739 142 C 12 s Ryd( 3s) 0.00018 1.28347 143 C 12 s Ryd( 4s) 0.00003 4.24923 144 C 12 px Val( 2p) 1.25384 -0.10001 145 C 12 px Ryd( 3p) 0.00257 0.67695 146 C 12 py Val( 2p) 1.08920 -0.06939 147 C 12 py Ryd( 3p) 0.00083 0.52911 148 C 12 pz Val( 2p) 1.24521 -0.10226 149 C 12 pz Ryd( 3p) 0.00043 0.63530 150 C 12 dxy Ryd( 3d) 0.00066 2.06083 151 C 12 dxz Ryd( 3d) 0.00094 2.01543 152 C 12 dyz Ryd( 3d) 0.00058 1.92191 153 C 12 dx2y2 Ryd( 3d) 0.00099 2.17126 154 C 12 dz2 Ryd( 3d) 0.00107 2.09419 155 H 13 s Val( 1s) 0.75726 0.09268 156 H 13 s Ryd( 2s) 0.00085 0.65941 157 H 14 s Val( 1s) 0.75086 0.08293 158 H 14 s Ryd( 2s) 0.00099 0.68066 159 H 15 s Val( 1s) 0.74804 0.08288 160 H 15 s Ryd( 2s) 0.00102 0.66218 161 H 16 s Val( 1s) 0.76089 0.10003 162 H 16 s Ryd( 2s) 0.00179 0.68342 163 H 17 s Val( 1s) 0.72663 0.12951 164 H 17 s Ryd( 2s) 0.00215 0.73819 165 H 18 s Val( 1s) 0.73994 0.12320 166 H 18 s Ryd( 2s) 0.00203 0.71752 167 H 19 s Val( 1s) 0.77441 0.10367 168 H 19 s Ryd( 2s) 0.00126 0.75999 169 H 20 s Val( 1s) 0.77359 0.11485 170 H 20 s Ryd( 2s) 0.00146 0.65729 171 C 21 s Cor( 1s) 1.99999 -10.17796 172 C 21 s Val( 2s) 1.10115 -0.17530 173 C 21 s Ryd( 3s) 0.00020 1.30190 174 C 21 s Ryd( 4s) 0.00002 4.26373 175 C 21 px Val( 2p) 1.23769 -0.07905 176 C 21 px Ryd( 3p) 0.00209 0.68446 177 C 21 py Val( 2p) 1.13173 -0.05546 178 C 21 py Ryd( 3p) 0.00082 0.57695 179 C 21 pz Val( 2p) 1.22045 -0.07741 180 C 21 pz Ryd( 3p) 0.00040 0.64072 181 C 21 dxy Ryd( 3d) 0.00091 2.12679 182 C 21 dxz Ryd( 3d) 0.00142 2.15992 183 C 21 dyz Ryd( 3d) 0.00088 2.08927 184 C 21 dx2y2 Ryd( 3d) 0.00056 2.04156 185 C 21 dz2 Ryd( 3d) 0.00042 1.90942 186 H 22 s Val( 1s) 0.76663 0.10727 187 H 22 s Ryd( 2s) 0.00068 0.72435 188 H 23 s Val( 1s) 0.75997 0.09634 189 H 23 s Ryd( 2s) 0.00124 0.67308 190 H 24 s Val( 1s) 0.76140 0.09488 191 H 24 s Ryd( 2s) 0.00120 0.67299 192 H 25 s Val( 1s) 0.76144 0.10968 193 H 25 s Ryd( 2s) 0.00083 0.67992 194 H 26 s Val( 1s) 0.76458 0.09718 195 H 26 s Ryd( 2s) 0.00127 0.67532 196 H 27 s Val( 1s) 0.76361 0.09811 197 H 27 s Ryd( 2s) 0.00129 0.67534 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.69151 1.99999 4.68353 0.00798 6.69151 C 2 -0.01393 2.00000 4.00149 0.01244 6.01393 C 3 -0.22700 2.00000 4.21315 0.01386 6.22700 C 4 -0.46566 1.99999 4.45338 0.01229 6.46566 C 5 -0.49105 1.99999 4.47793 0.01312 6.49105 C 6 0.10773 2.00000 3.87798 0.01429 5.89227 C 7 -0.37444 2.00000 4.36213 0.01231 6.37444 C 8 0.36278 2.00000 3.60390 0.03333 5.63722 O 9 -0.55370 2.00000 6.53658 0.01712 8.55370 H 10 0.14567 0.00000 0.85074 0.00360 0.85433 H 11 0.23059 0.00000 0.76799 0.00142 0.76941 C 12 -0.70341 1.99999 4.69514 0.00827 6.70341 H 13 0.24189 0.00000 0.75726 0.00085 0.75811 H 14 0.24815 0.00000 0.75086 0.00099 0.75185 H 15 0.25094 0.00000 0.74804 0.00102 0.74906 H 16 0.23732 0.00000 0.76089 0.00179 0.76268 H 17 0.27122 0.00000 0.72663 0.00215 0.72878 H 18 0.25803 0.00000 0.73994 0.00203 0.74197 H 19 0.22433 0.00000 0.77441 0.00126 0.77567 H 20 0.22495 0.00000 0.77359 0.00146 0.77505 C 21 -0.69874 1.99999 4.69102 0.00773 6.69874 H 22 0.23269 0.00000 0.76663 0.00068 0.76731 H 23 0.23879 0.00000 0.75997 0.00124 0.76121 H 24 0.23740 0.00000 0.76140 0.00120 0.76260 H 25 0.23773 0.00000 0.76144 0.00083 0.76227 H 26 0.23415 0.00000 0.76458 0.00127 0.76585 H 27 0.23510 0.00000 0.76361 0.00129 0.76490 ==================================================================== * Total * 0.00000 21.99995 61.82423 0.17582 84.00000 Natural Population --------------------------------------------------------- Core 21.99995 ( 99.9998% of 22) Valence 61.82423 ( 99.7165% of 62) Natural Minimal Basis 83.82418 ( 99.7907% of 84) Natural Rydberg Basis 0.17582 ( 0.2093% of 84) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.58) C 2 [core]2s( 0.90)2p( 3.10)3p( 0.01) C 3 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 5 [core]2s( 1.04)2p( 3.44)3p( 0.01) C 6 [core]2s( 0.91)2p( 2.97)3p( 0.01) C 7 [core]2s( 1.00)2p( 3.37)3p( 0.01) C 8 [core]2s( 0.94)2p( 2.66)3s( 0.01)3p( 0.02)3d( 0.01) O 9 [core]2s( 1.71)2p( 4.83)3d( 0.01) H 10 1s( 0.85) H 11 1s( 0.77) C 12 [core]2s( 1.11)2p( 3.59) H 13 1s( 0.76) H 14 1s( 0.75) H 15 1s( 0.75) H 16 1s( 0.76) H 17 1s( 0.73) H 18 1s( 0.74) H 19 1s( 0.77) H 20 1s( 0.77) C 21 [core]2s( 1.10)2p( 3.59) H 22 1s( 0.77) H 23 1s( 0.76) H 24 1s( 0.76) H 25 1s( 0.76) H 26 1s( 0.76) H 27 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 82.35741 1.64259 11 28 0 3 2 2 2 2 1.88 82.38710 1.61290 11 28 0 3 1 2 3 2 1.84 83.13934 0.86066 11 29 0 2 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99995 (100.000% of 22) Valence Lewis 61.13939 ( 98.612% of 62) ================== ============================= Total Lewis 83.13934 ( 98.975% of 84) ----------------------------------------------------- Valence non-Lewis 0.74674 ( 0.889% of 84) Rydberg non-Lewis 0.11392 ( 0.136% of 84) ================== ============================= Total non-Lewis 0.86066 ( 1.025% of 84) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) O 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) C 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) C 21 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.98198) LP ( 1) O 9 s( 59.26%)p 0.69( 40.69%)d 0.00( 0.05%) 0.0000 0.7697 0.0111 0.0004 -0.4534 0.0004 -0.4380 0.0004 0.0978 -0.0003 -0.0173 0.0045 0.0036 0.0001 0.0117 13. (1.88634) LP ( 2) O 9 s( 0.04%)p99.99( 99.80%)d 4.49( 0.17%) 0.0000 0.0169 0.0091 0.0000 -0.6492 -0.0082 0.7399 0.0100 0.1702 0.0023 0.0022 0.0088 0.0005 -0.0395 -0.0023 14. (1.98115) BD ( 1) C 1- C 2 ( 49.88%) 0.7062* C 1 s( 29.34%)p 2.41( 70.60%)d 0.00( 0.06%) 0.0000 0.5416 -0.0072 -0.0032 0.6555 0.0036 0.4329 0.0009 -0.2983 -0.0009 0.0169 -0.0114 -0.0075 0.0066 -0.0071 ( 50.12%) 0.7080* C 2 s( 30.41%)p 2.29( 69.54%)d 0.00( 0.05%) 0.0000 0.5514 0.0040 0.0012 -0.6449 0.0042 -0.4358 0.0006 0.2994 -0.0006 0.0134 -0.0104 -0.0092 0.0063 -0.0092 15. (1.99058) BD ( 1) C 1- H 25 ( 61.91%) 0.7868* C 1 s( 24.25%)p 3.12( 75.67%)d 0.00( 0.08%) 0.0000 0.4925 0.0001 0.0009 0.2485 -0.0153 -0.7668 0.0020 0.3266 0.0011 -0.0130 0.0053 -0.0164 -0.0164 -0.0088 ( 38.09%) 0.6172* H 25 s(100.00%) 1.0000 0.0007 16. (1.98217) BD ( 1) C 1- H 26 ( 61.76%) 0.7859* C 1 s( 23.18%)p 3.31( 76.73%)d 0.00( 0.08%) 0.0000 0.4815 0.0028 0.0010 -0.4046 -0.0057 0.4481 -0.0129 0.6345 0.0059 -0.0120 -0.0164 0.0196 -0.0021 0.0068 ( 38.24%) 0.6184* H 26 s(100.00%) 1.0000 0.0021 17. (1.98215) BD ( 1) C 1- H 27 ( 61.81%) 0.7862* C 1 s( 23.20%)p 3.31( 76.71%)d 0.00( 0.08%) 0.0000 0.4817 0.0029 0.0010 -0.5863 -0.0053 -0.1505 -0.0122 -0.6329 0.0075 0.0049 0.0243 0.0048 0.0110 0.0094 ( 38.19%) 0.6180* H 27 s(100.00%) 1.0000 0.0021 18. (1.98258) BD ( 1) C 2- C 3 ( 50.61%) 0.7114* C 2 s( 38.78%)p 1.58( 61.17%)d 0.00( 0.05%) 0.0000 0.6226 -0.0082 -0.0021 0.7337 0.0137 -0.2663 -0.0104 0.0459 0.0010 -0.0130 0.0013 -0.0020 0.0147 -0.0125 ( 49.39%) 0.7027* C 3 s( 39.73%)p 1.52( 60.20%)d 0.00( 0.07%) 0.0000 0.6301 -0.0166 -0.0024 -0.7038 -0.0228 0.3252 0.0008 -0.0183 0.0037 -0.0166 0.0009 -0.0024 0.0140 -0.0140 19. (1.94036) BD ( 2) C 2- C 3 ( 48.99%) 0.6999* C 2 s( 0.02%)p99.99( 99.90%)d 3.20( 0.07%) 0.0000 0.0150 -0.0015 -0.0001 -0.1126 0.0039 -0.4294 0.0081 -0.8953 0.0181 -0.0095 -0.0225 0.0087 -0.0072 -0.0023 ( 51.01%) 0.7142* C 3 s( 0.04%)p99.99( 99.89%)d 1.77( 0.07%) 0.0000 0.0188 -0.0058 0.0006 -0.1521 0.0062 -0.4162 0.0093 -0.8956 0.0179 0.0080 0.0216 -0.0095 0.0079 0.0020 20. (1.98282) BD ( 1) C 2- C 21 ( 49.89%) 0.7063* C 2 s( 30.73%)p 2.25( 69.22%)d 0.00( 0.05%) 0.0000 0.5543 0.0046 0.0009 -0.1799 0.0003 0.7444 -0.0001 -0.3251 0.0000 -0.0081 0.0025 -0.0145 -0.0122 -0.0083 ( 50.11%) 0.7079* C 21 s( 29.23%)p 2.42( 70.71%)d 0.00( 0.06%) 0.0000 0.5406 -0.0074 -0.0031 0.2168 0.0021 -0.7466 -0.0023 0.3204 0.0010 -0.0091 0.0041 -0.0139 -0.0153 -0.0062 21. (1.97917) BD ( 1) C 3- C 4 ( 49.24%) 0.7017* C 3 s( 33.13%)p 2.02( 66.82%)d 0.00( 0.05%) 0.0000 0.5756 -0.0024 -0.0001 0.6857 0.0096 0.3541 -0.0128 -0.2690 -0.0060 0.0135 -0.0101 -0.0079 0.0096 -0.0102 ( 50.76%) 0.7125* C 4 s( 28.05%)p 2.56( 71.90%)d 0.00( 0.06%) 0.0000 0.5295 -0.0127 -0.0010 -0.7331 -0.0043 -0.3318 -0.0105 0.2670 -0.0077 0.0135 -0.0121 -0.0054 0.0119 -0.0072 22. (1.97628) BD ( 1) C 3- H 20 ( 61.34%) 0.7832* C 3 s( 27.08%)p 2.69( 72.83%)d 0.00( 0.09%) 0.0000 0.5201 0.0167 0.0024 0.0997 0.0018 -0.7709 0.0050 0.3521 -0.0059 -0.0048 0.0015 -0.0205 -0.0185 -0.0088 ( 38.66%) 0.6218* H 20 s(100.00%) 1.0000 0.0028 23. (1.95634) BD ( 1) C 4- C 5 ( 49.23%) 0.7016* C 4 s( 25.61%)p 2.90( 74.34%)d 0.00( 0.05%) 0.0000 0.5060 -0.0076 -0.0014 0.5327 0.0008 0.1603 0.0036 0.6588 0.0044 0.0043 0.0174 0.0048 0.0064 0.0093 ( 50.77%) 0.7126* C 5 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.04%) 0.0000 0.5113 -0.0063 -0.0019 -0.5332 -0.0068 -0.1422 -0.0029 -0.6584 -0.0020 0.0028 0.0161 0.0027 0.0055 0.0106 24. (1.97310) BD ( 1) C 4- H 18 ( 63.02%) 0.7939* C 4 s( 22.96%)p 3.35( 76.95%)d 0.00( 0.08%) 0.0000 0.4791 0.0093 0.0010 0.3955 -0.0108 -0.5548 0.0115 -0.5523 -0.0088 -0.0144 -0.0138 0.0201 -0.0055 0.0013 ( 36.98%) 0.6081* H 18 s(100.00%) 1.0000 0.0038 25. (1.98231) BD ( 1) C 4- H 19 ( 61.39%) 0.7835* C 4 s( 23.40%)p 3.27( 76.52%)d 0.00( 0.09%) 0.0000 0.4836 0.0072 0.0011 -0.1462 0.0053 0.7450 -0.0124 -0.4341 -0.0123 -0.0069 0.0042 -0.0214 -0.0174 -0.0048 ( 38.61%) 0.6214* H 19 s(100.00%) 1.0000 0.0021 26. (1.97631) BD ( 1) C 5- C 6 ( 49.10%) 0.7007* C 5 s( 27.19%)p 2.68( 72.75%)d 0.00( 0.07%) 0.0000 0.5213 -0.0104 -0.0019 0.7345 0.0086 0.3431 0.0050 -0.2645 0.0134 0.0158 -0.0120 -0.0061 0.0123 -0.0083 ( 50.90%) 0.7134* C 6 s( 31.92%)p 2.13( 68.04%)d 0.00( 0.05%) 0.0000 0.5648 0.0112 0.0013 -0.7020 0.0132 -0.3480 0.0055 0.2574 0.0064 0.0117 -0.0110 -0.0037 0.0098 -0.0100 27. (1.98019) BD ( 1) C 5- H 16 ( 62.02%) 0.7875* C 5 s( 22.92%)p 3.36( 76.99%)d 0.00( 0.09%) 0.0000 0.4787 0.0071 0.0017 -0.3884 0.0020 0.5434 -0.0194 0.5686 0.0116 -0.0134 -0.0135 0.0219 -0.0059 0.0018 ( 37.98%) 0.6163* H 16 s(100.00%) 1.0000 0.0029 28. (1.97402) BD ( 1) C 5- H 17 ( 63.70%) 0.7981* C 5 s( 23.74%)p 3.21( 76.18%)d 0.00( 0.08%) 0.0000 0.4872 0.0055 0.0015 0.1550 -0.0067 -0.7518 0.0137 0.4149 0.0115 -0.0083 0.0054 -0.0194 -0.0168 -0.0063 ( 36.30%) 0.6025* H 17 s(100.00%) 1.0000 0.0042 29. (1.98251) BD ( 1) C 6- C 7 ( 50.47%) 0.7104* C 6 s( 37.39%)p 1.67( 62.55%)d 0.00( 0.06%) 0.0000 0.6114 -0.0125 -0.0026 0.6025 0.0179 -0.4292 -0.0032 -0.2791 -0.0058 -0.0162 -0.0115 0.0075 0.0062 -0.0086 ( 49.53%) 0.7037* C 7 s( 39.18%)p 1.55( 60.75%)d 0.00( 0.07%) 0.0000 0.6258 -0.0126 -0.0027 -0.6299 -0.0072 0.3951 0.0199 0.2327 0.0052 -0.0165 -0.0128 0.0069 0.0085 -0.0109 30. (1.84293) BD ( 2) C 6- C 7 ( 43.03%) 0.6560* C 6 s( 0.03%)p99.99( 99.89%)d 2.50( 0.08%) 0.0000 0.0170 -0.0058 -0.0004 0.3763 -0.0084 -0.0487 -0.0019 0.9245 -0.0148 -0.0065 0.0177 -0.0126 0.0078 -0.0151 ( 56.97%) 0.7548* C 7 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0096 -0.0007 0.0000 0.3413 -0.0065 -0.0241 0.0006 0.9392 -0.0168 0.0021 -0.0135 0.0029 -0.0059 0.0114 31. (1.98321) BD ( 1) C 6- C 12 ( 50.34%) 0.7095* C 6 s( 30.60%)p 2.27( 69.35%)d 0.00( 0.05%) 0.0000 0.5532 0.0006 0.0014 0.0393 0.0022 0.8316 -0.0024 0.0176 0.0000 0.0024 -0.0018 0.0004 -0.0179 -0.0130 ( 49.66%) 0.7047* C 12 s( 29.03%)p 2.44( 70.91%)d 0.00( 0.06%) 0.0000 0.5387 -0.0083 -0.0025 -0.0229 0.0016 -0.8413 -0.0053 -0.0268 -0.0005 0.0021 0.0007 0.0011 -0.0217 -0.0120 32. (1.98758) BD ( 1) C 7- C 8 ( 52.06%) 0.7215* C 7 s( 32.47%)p 2.08( 67.47%)d 0.00( 0.06%) 0.0000 0.5698 -0.0046 -0.0001 0.0368 0.0235 -0.8191 -0.0115 -0.0402 -0.0086 -0.0009 -0.0019 0.0012 -0.0208 -0.0135 ( 47.94%) 0.6924* C 8 s( 37.72%)p 1.65( 62.22%)d 0.00( 0.07%) 0.0000 0.6141 0.0036 -0.0024 -0.1088 0.0161 0.7795 0.0087 0.0482 -0.0053 -0.0046 0.0006 0.0025 -0.0225 -0.0112 33. (1.97881) BD ( 1) C 7- H 11 ( 61.64%) 0.7851* C 7 s( 28.30%)p 2.53( 71.62%)d 0.00( 0.08%) 0.0000 0.5319 0.0121 0.0037 0.6957 -0.0058 0.4132 -0.0102 -0.2476 0.0007 0.0180 -0.0127 -0.0056 0.0100 -0.0130 ( 38.36%) 0.6194* H 11 s(100.00%) 1.0000 0.0029 34. (1.99708) BD ( 1) C 8- O 9 ( 34.13%) 0.5843* C 8 s( 31.38%)p 2.18( 68.44%)d 0.01( 0.18%) 0.0000 0.5569 -0.0602 0.0055 -0.6059 -0.0497 -0.5314 -0.0651 0.1678 0.0090 0.0370 -0.0084 -0.0097 0.0057 -0.0146 ( 65.87%) 0.8116* O 9 s( 40.69%)p 1.45( 58.98%)d 0.01( 0.33%) 0.0000 0.6375 -0.0208 -0.0007 0.5685 -0.0113 0.5069 -0.0066 -0.0971 0.0026 0.0500 -0.0096 -0.0101 0.0041 -0.0246 35. (1.97710) BD ( 2) C 8- O 9 ( 33.36%) 0.5775* C 8 s( 0.03%)p99.99( 99.76%)d 8.01( 0.22%) 0.0000 0.0161 -0.0030 0.0006 -0.2608 0.0050 0.0107 -0.0026 -0.9635 0.0326 0.0072 0.0326 0.0275 0.0093 -0.0140 ( 66.64%) 0.8164* O 9 s( 0.03%)p99.99( 99.71%)d 9.64( 0.26%) 0.0000 0.0165 -0.0006 0.0004 -0.2156 0.0027 0.0345 -0.0005 -0.9743 0.0109 -0.0059 -0.0340 -0.0343 -0.0093 0.0128 36. (1.98939) BD ( 1) C 8- H 10 ( 59.02%) 0.7683* C 8 s( 30.99%)p 2.22( 68.91%)d 0.00( 0.10%) 0.0000 0.5558 0.0307 -0.0001 0.7395 -0.0288 -0.3217 -0.0107 -0.1944 0.0080 -0.0157 -0.0121 0.0040 0.0222 -0.0113 ( 40.98%) 0.6401* H 10 s(100.00%) 0.9999 0.0126 37. (1.99104) BD ( 1) C 12- H 13 ( 62.14%) 0.7883* C 12 s( 24.57%)p 3.07( 75.35%)d 0.00( 0.08%) 0.0000 0.4956 0.0002 0.0008 0.7387 -0.0101 0.3077 0.0125 -0.3360 0.0042 0.0137 -0.0169 -0.0062 0.0151 -0.0082 ( 37.86%) 0.6153* H 13 s(100.00%) 1.0000 0.0009 38. (1.97567) BD ( 1) C 12- H 14 ( 62.26%) 0.7891* C 12 s( 23.24%)p 3.30( 76.68%)d 0.00( 0.08%) 0.0000 0.4821 0.0034 0.0007 -0.6696 0.0093 0.3408 0.0143 -0.4494 -0.0018 -0.0137 0.0207 -0.0076 0.0124 -0.0040 ( 37.74%) 0.6143* H 14 s(100.00%) 1.0000 0.0015 39. (1.97403) BD ( 1) C 12- H 15 ( 62.39%) 0.7899* C 12 s( 23.14%)p 3.32( 76.77%)d 0.00( 0.08%) 0.0000 0.4811 0.0035 0.0007 -0.0644 0.0074 0.2831 0.0137 0.8266 -0.0041 -0.0022 -0.0050 0.0125 -0.0025 0.0254 ( 37.61%) 0.6133* H 15 s(100.00%) 1.0000 0.0015 40. (1.98979) BD ( 1) C 21- H 22 ( 61.68%) 0.7854* C 21 s( 24.49%)p 3.08( 75.42%)d 0.00( 0.08%) 0.0000 0.4949 -0.0009 0.0009 0.6927 -0.0124 0.4324 0.0088 -0.2953 -0.0026 0.0192 -0.0133 -0.0087 0.0097 -0.0098 ( 38.32%) 0.6190* H 22 s(100.00%) 1.0000 0.0005 41. (1.98116) BD ( 1) C 21- H 23 ( 61.97%) 0.7872* C 21 s( 23.14%)p 3.32( 76.78%)d 0.00( 0.08%) 0.0000 0.4810 0.0033 0.0009 -0.5635 0.0041 -0.1003 0.0129 -0.6633 -0.0056 0.0046 0.0247 0.0053 0.0098 0.0089 ( 38.03%) 0.6167* H 23 s(100.00%) 1.0000 0.0020 42. (1.98128) BD ( 1) C 21- H 24 ( 61.89%) 0.7867* C 21 s( 23.11%)p 3.32( 76.80%)d 0.00( 0.08%) 0.0000 0.4808 0.0034 0.0009 -0.3929 0.0036 0.4944 0.0122 0.6075 -0.0072 -0.0128 -0.0165 0.0185 -0.0021 0.0076 ( 38.11%) 0.6173* H 24 s(100.00%) 1.0000 0.0019 ---------------- non-Lewis ---------------------------------------------------- 43. (0.01586) BD*( 1) C 1- C 2 ( 50.12%) 0.7080* C 1 s( 29.34%)p 2.41( 70.60%)d 0.00( 0.06%) 0.0000 -0.5416 0.0072 0.0032 -0.6555 -0.0036 -0.4329 -0.0009 0.2983 0.0009 -0.0169 0.0114 0.0075 -0.0066 0.0071 ( 49.88%) -0.7062* C 2 s( 30.41%)p 2.29( 69.54%)d 0.00( 0.05%) 0.0000 -0.5514 -0.0040 -0.0012 0.6449 -0.0042 0.4358 -0.0006 -0.2994 0.0006 -0.0134 0.0104 0.0092 -0.0063 0.0092 44. (0.00524) BD*( 1) C 1- H 25 ( 38.09%) 0.6172* C 1 s( 24.25%)p 3.12( 75.67%)d 0.00( 0.08%) 0.0000 -0.4925 -0.0001 -0.0009 -0.2485 0.0153 0.7668 -0.0020 -0.3266 -0.0011 0.0130 -0.0053 0.0164 0.0164 0.0088 ( 61.91%) -0.7868* H 25 s(100.00%) -1.0000 -0.0007 45. (0.01069) BD*( 1) C 1- H 26 ( 38.24%) 0.6184* C 1 s( 23.18%)p 3.31( 76.73%)d 0.00( 0.08%) 0.0000 -0.4815 -0.0028 -0.0010 0.4046 0.0057 -0.4481 0.0129 -0.6345 -0.0059 0.0120 0.0164 -0.0196 0.0021 -0.0068 ( 61.76%) -0.7859* H 26 s(100.00%) -1.0000 -0.0021 46. (0.01073) BD*( 1) C 1- H 27 ( 38.19%) 0.6180* C 1 s( 23.20%)p 3.31( 76.71%)d 0.00( 0.08%) 0.0000 -0.4817 -0.0029 -0.0010 0.5863 0.0053 0.1505 0.0122 0.6329 -0.0075 -0.0049 -0.0243 -0.0048 -0.0110 -0.0094 ( 61.81%) -0.7862* H 27 s(100.00%) -1.0000 -0.0021 47. (0.01825) BD*( 1) C 2- C 3 ( 49.39%) 0.7027* C 2 s( 38.78%)p 1.58( 61.17%)d 0.00( 0.05%) 0.0000 -0.6226 0.0082 0.0021 -0.7337 -0.0137 0.2663 0.0104 -0.0459 -0.0010 0.0130 -0.0013 0.0020 -0.0147 0.0125 ( 50.61%) -0.7114* C 3 s( 39.73%)p 1.52( 60.20%)d 0.00( 0.07%) 0.0000 -0.6301 0.0166 0.0024 0.7038 0.0228 -0.3252 -0.0008 0.0183 -0.0037 0.0166 -0.0009 0.0024 -0.0140 0.0140 48. (0.07923) BD*( 2) C 2- C 3 ( 51.01%) 0.7142* C 2 s( 0.02%)p99.99( 99.90%)d 3.20( 0.07%) 0.0000 -0.0150 0.0015 0.0001 0.1126 -0.0039 0.4294 -0.0081 0.8953 -0.0181 0.0095 0.0225 -0.0087 0.0072 0.0023 ( 48.99%) -0.6999* C 3 s( 0.04%)p99.99( 99.89%)d 1.77( 0.07%) 0.0000 -0.0188 0.0058 -0.0006 0.1521 -0.0062 0.4162 -0.0093 0.8956 -0.0179 -0.0080 -0.0216 0.0095 -0.0079 -0.0020 49. (0.02050) BD*( 1) C 2- C 21 ( 50.11%) 0.7079* C 2 s( 30.73%)p 2.25( 69.22%)d 0.00( 0.05%) 0.0000 0.5543 0.0046 0.0009 -0.1799 0.0003 0.7444 -0.0001 -0.3251 0.0000 -0.0081 0.0025 -0.0145 -0.0122 -0.0083 ( 49.89%) -0.7063* C 21 s( 29.23%)p 2.42( 70.71%)d 0.00( 0.06%) 0.0000 0.5406 -0.0074 -0.0031 0.2168 0.0021 -0.7466 -0.0023 0.3204 0.0010 -0.0091 0.0041 -0.0139 -0.0153 -0.0062 50. (0.01549) BD*( 1) C 3- C 4 ( 50.76%) 0.7125* C 3 s( 33.13%)p 2.02( 66.82%)d 0.00( 0.05%) 0.0000 0.5756 -0.0024 -0.0001 0.6857 0.0096 0.3541 -0.0128 -0.2690 -0.0060 0.0135 -0.0101 -0.0079 0.0096 -0.0102 ( 49.24%) -0.7017* C 4 s( 28.05%)p 2.56( 71.90%)d 0.00( 0.06%) 0.0000 0.5295 -0.0127 -0.0010 -0.7331 -0.0043 -0.3318 -0.0105 0.2670 -0.0077 0.0135 -0.0121 -0.0054 0.0119 -0.0072 51. (0.01561) BD*( 1) C 3- H 20 ( 38.66%) 0.6218* C 3 s( 27.08%)p 2.69( 72.83%)d 0.00( 0.09%) 0.0000 -0.5201 -0.0167 -0.0024 -0.0997 -0.0018 0.7709 -0.0050 -0.3521 0.0059 0.0048 -0.0015 0.0205 0.0185 0.0088 ( 61.34%) -0.7832* H 20 s(100.00%) -1.0000 -0.0028 52. (0.01984) BD*( 1) C 4- C 5 ( 50.77%) 0.7126* C 4 s( 25.61%)p 2.90( 74.34%)d 0.00( 0.05%) 0.0000 0.5060 -0.0076 -0.0014 0.5327 0.0008 0.1603 0.0036 0.6588 0.0044 0.0043 0.0174 0.0048 0.0064 0.0093 ( 49.23%) -0.7016* C 5 s( 26.14%)p 2.82( 73.81%)d 0.00( 0.04%) 0.0000 0.5113 -0.0063 -0.0019 -0.5332 -0.0068 -0.1422 -0.0029 -0.6584 -0.0020 0.0028 0.0161 0.0027 0.0055 0.0106 53. (0.01637) BD*( 1) C 4- H 18 ( 36.98%) 0.6081* C 4 s( 22.96%)p 3.35( 76.95%)d 0.00( 0.08%) 0.0000 -0.4791 -0.0093 -0.0010 -0.3955 0.0108 0.5548 -0.0115 0.5523 0.0088 0.0144 0.0138 -0.0201 0.0055 -0.0013 ( 63.02%) -0.7939* H 18 s(100.00%) -1.0000 -0.0038 54. (0.01464) BD*( 1) C 4- H 19 ( 38.61%) 0.6214* C 4 s( 23.40%)p 3.27( 76.52%)d 0.00( 0.09%) 0.0000 -0.4836 -0.0072 -0.0011 0.1462 -0.0053 -0.7450 0.0124 0.4341 0.0123 0.0069 -0.0042 0.0214 0.0174 0.0048 ( 61.39%) -0.7835* H 19 s(100.00%) -1.0000 -0.0021 55. (0.02369) BD*( 1) C 5- C 6 ( 50.90%) 0.7134* C 5 s( 27.19%)p 2.68( 72.75%)d 0.00( 0.07%) 0.0000 -0.5213 0.0104 0.0019 -0.7345 -0.0086 -0.3431 -0.0050 0.2645 -0.0134 -0.0158 0.0120 0.0061 -0.0123 0.0083 ( 49.10%) -0.7007* C 6 s( 31.92%)p 2.13( 68.04%)d 0.00( 0.05%) 0.0000 -0.5648 -0.0112 -0.0013 0.7020 -0.0132 0.3480 -0.0055 -0.2574 -0.0064 -0.0117 0.0110 0.0037 -0.0098 0.0100 56. (0.01423) BD*( 1) C 5- H 16 ( 37.98%) 0.6163* C 5 s( 22.92%)p 3.36( 76.99%)d 0.00( 0.09%) 0.0000 -0.4787 -0.0071 -0.0017 0.3884 -0.0020 -0.5434 0.0194 -0.5686 -0.0116 0.0134 0.0135 -0.0219 0.0059 -0.0018 ( 62.02%) -0.7875* H 16 s(100.00%) -1.0000 -0.0029 57. (0.01589) BD*( 1) C 5- H 17 ( 36.30%) 0.6025* C 5 s( 23.74%)p 3.21( 76.18%)d 0.00( 0.08%) 0.0000 -0.4872 -0.0055 -0.0015 -0.1550 0.0067 0.7518 -0.0137 -0.4149 -0.0115 0.0083 -0.0054 0.0194 0.0168 0.0063 ( 63.70%) -0.7981* H 17 s(100.00%) -1.0000 -0.0042 58. (0.01955) BD*( 1) C 6- C 7 ( 49.53%) 0.7037* C 6 s( 37.39%)p 1.67( 62.55%)d 0.00( 0.06%) 0.0000 -0.6114 0.0125 0.0026 -0.6025 -0.0179 0.4292 0.0032 0.2791 0.0058 0.0162 0.0115 -0.0075 -0.0062 0.0086 ( 50.47%) -0.7104* C 7 s( 39.18%)p 1.55( 60.75%)d 0.00( 0.07%) 0.0000 -0.6258 0.0126 0.0027 0.6299 0.0072 -0.3951 -0.0199 -0.2327 -0.0052 0.0165 0.0128 -0.0069 -0.0085 0.0109 59. (0.09492) BD*( 2) C 6- C 7 ( 56.97%) 0.7548* C 6 s( 0.03%)p99.99( 99.89%)d 2.50( 0.08%) 0.0000 0.0170 -0.0058 -0.0004 0.3763 -0.0084 -0.0487 -0.0019 0.9245 -0.0148 -0.0065 0.0177 -0.0126 0.0078 -0.0151 ( 43.03%) -0.6560* C 7 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0096 -0.0007 0.0000 0.3413 -0.0065 -0.0241 0.0006 0.9392 -0.0168 0.0021 -0.0135 0.0029 -0.0059 0.0114 60. (0.01447) BD*( 1) C 6- C 12 ( 49.66%) 0.7047* C 6 s( 30.60%)p 2.27( 69.35%)d 0.00( 0.05%) 0.0000 0.5532 0.0006 0.0014 0.0393 0.0022 0.8316 -0.0024 0.0176 0.0000 0.0024 -0.0018 0.0004 -0.0179 -0.0130 ( 50.34%) -0.7095* C 12 s( 29.03%)p 2.44( 70.91%)d 0.00( 0.06%) 0.0000 0.5387 -0.0083 -0.0025 -0.0229 0.0016 -0.8413 -0.0053 -0.0268 -0.0005 0.0021 0.0007 0.0011 -0.0217 -0.0120 61. (0.05056) BD*( 1) C 7- C 8 ( 47.94%) 0.6924* C 7 s( 32.47%)p 2.08( 67.47%)d 0.00( 0.06%) 0.0000 -0.5698 0.0046 0.0001 -0.0368 -0.0235 0.8191 0.0115 0.0402 0.0086 0.0009 0.0019 -0.0012 0.0208 0.0135 ( 52.06%) -0.7215* C 8 s( 37.72%)p 1.65( 62.22%)d 0.00( 0.07%) 0.0000 -0.6141 -0.0036 0.0024 0.1088 -0.0161 -0.7795 -0.0087 -0.0482 0.0053 0.0046 -0.0006 -0.0025 0.0225 0.0112 62. (0.01446) BD*( 1) C 7- H 11 ( 38.36%) 0.6194* C 7 s( 28.30%)p 2.53( 71.62%)d 0.00( 0.08%) 0.0000 -0.5319 -0.0121 -0.0037 -0.6957 0.0058 -0.4132 0.0102 0.2476 -0.0007 -0.0180 0.0127 0.0056 -0.0100 0.0130 ( 61.64%) -0.7851* H 11 s(100.00%) -1.0000 -0.0029 63. (0.00630) BD*( 1) C 8- O 9 ( 65.87%) 0.8116* C 8 s( 31.38%)p 2.18( 68.44%)d 0.01( 0.18%) 0.0000 0.5569 -0.0602 0.0055 -0.6059 -0.0497 -0.5314 -0.0651 0.1678 0.0090 0.0370 -0.0084 -0.0097 0.0057 -0.0146 ( 34.13%) -0.5843* O 9 s( 40.69%)p 1.45( 58.98%)d 0.01( 0.33%) 0.0000 0.6375 -0.0208 -0.0007 0.5685 -0.0113 0.5069 -0.0066 -0.0971 0.0026 0.0500 -0.0096 -0.0101 0.0041 -0.0246 64. (0.13964) BD*( 2) C 8- O 9 ( 66.64%) 0.8164* C 8 s( 0.03%)p99.99( 99.76%)d 8.01( 0.22%) 0.0000 0.0161 -0.0030 0.0006 -0.2608 0.0050 0.0107 -0.0026 -0.9635 0.0326 0.0072 0.0326 0.0275 0.0093 -0.0140 ( 33.36%) -0.5775* O 9 s( 0.03%)p99.99( 99.71%)d 9.64( 0.26%) 0.0000 0.0165 -0.0006 0.0004 -0.2156 0.0027 0.0345 -0.0005 -0.9743 0.0109 -0.0059 -0.0340 -0.0343 -0.0093 0.0128 65. (0.06001) BD*( 1) C 8- H 10 ( 40.98%) 0.6401* C 8 s( 30.99%)p 2.22( 68.91%)d 0.00( 0.10%) 0.0000 -0.5558 -0.0307 0.0001 -0.7395 0.0288 0.3217 0.0107 0.1944 -0.0080 0.0157 0.0121 -0.0040 -0.0222 0.0113 ( 59.02%) -0.7683* H 10 s(100.00%) -0.9999 -0.0126 66. (0.00566) BD*( 1) C 12- H 13 ( 37.86%) 0.6153* C 12 s( 24.57%)p 3.07( 75.35%)d 0.00( 0.08%) 0.0000 -0.4956 -0.0002 -0.0008 -0.7387 0.0101 -0.3077 -0.0125 0.3360 -0.0042 -0.0137 0.0169 0.0062 -0.0151 0.0082 ( 62.14%) -0.7883* H 13 s(100.00%) -1.0000 -0.0009 67. (0.00856) BD*( 1) C 12- H 14 ( 37.74%) 0.6143* C 12 s( 23.24%)p 3.30( 76.68%)d 0.00( 0.08%) 0.0000 -0.4821 -0.0034 -0.0007 0.6696 -0.0093 -0.3408 -0.0143 0.4494 0.0018 0.0137 -0.0207 0.0076 -0.0124 0.0040 ( 62.26%) -0.7891* H 14 s(100.00%) -1.0000 -0.0015 68. (0.00895) BD*( 1) C 12- H 15 ( 37.61%) 0.6133* C 12 s( 23.14%)p 3.32( 76.77%)d 0.00( 0.08%) 0.0000 -0.4811 -0.0035 -0.0007 0.0644 -0.0074 -0.2831 -0.0137 -0.8266 0.0041 0.0022 0.0050 -0.0125 0.0025 -0.0254 ( 62.39%) -0.7899* H 15 s(100.00%) -1.0000 -0.0015 69. (0.00677) BD*( 1) C 21- H 22 ( 38.32%) 0.6190* C 21 s( 24.49%)p 3.08( 75.42%)d 0.00( 0.08%) 0.0000 -0.4949 0.0009 -0.0009 -0.6927 0.0124 -0.4324 -0.0088 0.2953 0.0026 -0.0192 0.0133 0.0087 -0.0097 0.0098 ( 61.68%) -0.7854* H 22 s(100.00%) -1.0000 -0.0005 70. (0.01045) BD*( 1) C 21- H 23 ( 38.03%) 0.6167* C 21 s( 23.14%)p 3.32( 76.78%)d 0.00( 0.08%) 0.0000 -0.4810 -0.0033 -0.0009 0.5635 -0.0041 0.1003 -0.0129 0.6633 0.0056 -0.0046 -0.0247 -0.0053 -0.0098 -0.0089 ( 61.97%) -0.7872* H 23 s(100.00%) -1.0000 -0.0020 71. (0.01019) BD*( 1) C 21- H 24 ( 38.11%) 0.6173* C 21 s( 23.11%)p 3.32( 76.80%)d 0.00( 0.08%) 0.0000 -0.4808 -0.0034 -0.0009 0.3929 -0.0036 -0.4944 -0.0122 -0.6075 0.0072 0.0128 0.0165 -0.0185 0.0021 -0.0076 ( 61.89%) -0.7867* H 24 s(100.00%) -1.0000 -0.0019 72. (0.00261) RY ( 1) C 1 s( 0.36%)p99.99( 92.16%)d20.67( 7.48%) 0.0000 -0.0034 0.0600 -0.0031 0.0137 0.5538 -0.0154 -0.7360 0.0054 0.2698 -0.0258 -0.0174 0.1302 0.2379 -0.0159 73. (0.00055) RY ( 2) C 1 s( 0.03%)p99.99( 25.90%)d99.99( 74.07%) 0.0000 -0.0003 0.0175 -0.0022 0.0034 0.0485 0.0101 0.2067 0.0211 0.4619 0.3725 0.6950 0.0968 0.0145 -0.3306 74. (0.00026) RY ( 3) C 1 s( 40.57%)p 1.36( 55.31%)d 0.10( 4.11%) 0.0000 -0.0111 0.6248 -0.1236 0.0118 -0.6132 0.0035 -0.3475 -0.0042 0.2370 0.1576 -0.0717 0.0090 -0.0633 0.0843 75. (0.00004) RY ( 4) C 1 s( 54.27%)p 0.70( 38.01%)d 0.14( 7.72%) 76. (0.00002) RY ( 5) C 1 s( 0.40%)p99.99( 46.48%)d99.99( 53.12%) 77. (0.00001) RY ( 6) C 1 s( 4.02%)p 0.85( 3.43%)d23.04( 92.55%) 78. (0.00000) RY ( 7) C 1 s( 83.17%)p 0.04( 3.50%)d 0.16( 13.33%) 79. (0.00000) RY ( 8) C 1 s( 11.97%)p 0.26( 3.09%)d 7.10( 84.94%) 80. (0.00000) RY ( 9) C 1 s( 1.02%)p17.63( 17.93%)d79.73( 81.06%) 81. (0.00000) RY (10) C 1 s( 4.21%)p 3.44( 14.49%)d19.33( 81.30%) 82. (0.00402) RY ( 1) C 2 s( 0.02%)p99.99( 92.53%)d99.99( 7.45%) 0.0000 0.0014 0.0038 0.0116 0.0068 0.3621 0.0062 0.8282 -0.0005 -0.3290 0.1722 -0.1341 0.0573 0.1534 -0.0085 83. (0.00274) RY ( 2) C 2 s( 0.92%)p92.30( 84.90%)d15.41( 14.18%) 0.0000 0.0048 0.0942 0.0171 0.0067 -0.2574 0.0081 0.4234 0.0247 0.7764 -0.2006 -0.2746 0.1347 -0.0844 -0.0296 84. (0.00253) RY ( 3) C 2 s( 6.48%)p13.42( 86.94%)d 1.02( 6.58%) 0.0000 0.0104 0.2527 0.0282 0.0051 -0.8241 -0.0106 0.2284 -0.0097 -0.3712 -0.0809 0.1875 0.0241 0.1532 -0.0082 85. (0.00035) RY ( 4) C 2 s( 9.08%)p 0.16( 1.46%)d 9.85( 89.46%) 0.0000 0.0014 0.2946 0.0633 0.0209 -0.0714 -0.0131 0.0906 0.0017 -0.0254 0.3931 -0.0705 -0.4813 -0.7080 0.0471 86. (0.00020) RY ( 5) C 2 s( 0.01%)p 0.00( 0.00%)d 1.00( 99.99%) 0.0000 0.0001 0.0070 -0.0027 0.0000 0.0008 0.0000 -0.0043 -0.0002 -0.0042 -0.2543 -0.2684 -0.5482 0.3059 0.6849 87. (0.00014) RY ( 6) C 2 s( 59.88%)p 0.06( 3.71%)d 0.61( 36.41%) 0.0000 -0.0038 0.5485 -0.5458 0.0069 0.0299 0.0102 -0.1839 -0.0042 0.0472 0.3504 -0.3401 0.0603 0.3312 -0.1114 88. (0.00007) RY ( 7) C 2 s( 34.46%)p 0.20( 6.88%)d 1.70( 58.66%) 89. (0.00003) RY ( 8) C 2 s( 2.47%)p 6.41( 15.81%)d33.15( 81.73%) 90. (0.00000) RY ( 9) C 2 s( 52.12%)p 0.10( 5.20%)d 0.82( 42.68%) 91. (0.00000) RY (10) C 2 s( 34.64%)p 0.08( 2.73%)d 1.81( 62.63%) 92. (0.00456) RY ( 1) C 3 s( 2.03%)p44.63( 90.49%)d 3.69( 7.48%) 0.0000 0.0023 0.1420 -0.0105 0.0016 0.0689 0.0184 0.8460 -0.0087 -0.4290 -0.0822 0.0759 -0.1077 -0.2242 0.0217 93. (0.00282) RY ( 2) C 3 s( 3.22%)p27.39( 88.28%)d 2.64( 8.50%) 0.0000 -0.0073 0.1764 -0.0327 -0.0064 -0.4153 -0.0102 -0.3770 -0.0244 -0.7533 -0.0772 -0.2668 -0.0207 -0.0405 0.0758 94. (0.00149) RY ( 3) C 3 s( 0.79%)p99.99( 91.82%)d 9.34( 7.39%) 0.0000 0.0055 0.0888 0.0020 -0.0205 0.8719 0.0008 -0.2336 -0.0030 -0.3210 -0.2305 -0.0130 0.1174 0.0815 0.0123 95. (0.00031) RY ( 4) C 3 s( 81.02%)p 0.03( 2.75%)d 0.20( 16.22%) 0.0000 0.0013 0.8768 -0.2036 -0.0176 0.0578 0.0164 -0.0597 -0.0021 0.1416 0.3617 0.0635 -0.1020 0.0133 -0.1295 96. (0.00010) RY ( 5) C 3 s( 23.21%)p 0.24( 5.52%)d 3.07( 71.27%) 0.0000 0.0019 -0.1601 0.4544 -0.0235 0.2066 0.0086 -0.0801 0.0015 -0.0741 0.6369 -0.2237 -0.3303 -0.3556 0.1467 97. (0.00006) RY ( 6) C 3 s( 7.26%)p 1.62( 11.73%)d11.16( 81.01%) 98. (0.00003) RY ( 7) C 3 s( 22.32%)p 0.28( 6.15%)d 3.21( 71.53%) 99. (0.00001) RY ( 8) C 3 s( 7.08%)p 0.08( 0.58%)d13.05( 92.35%) 100. (0.00001) RY ( 9) C 3 s( 49.58%)p 0.05( 2.47%)d 0.97( 47.96%) 101. (0.00000) RY (10) C 3 s( 3.52%)p 0.13( 0.45%)d27.30( 96.03%) 102. (0.00480) RY ( 1) C 4 s( 0.07%)p99.99( 95.21%)d66.26( 4.71%) 0.0000 0.0000 0.0251 -0.0090 0.0158 0.4714 -0.0219 -0.8432 -0.0035 0.1348 0.0217 0.0601 -0.1917 -0.0783 -0.0138 103. (0.00186) RY ( 2) C 4 s( 5.57%)p14.44( 80.35%)d 2.53( 14.08%) 0.0000 -0.0002 0.2327 -0.0386 -0.0041 -0.7379 0.0040 -0.3476 0.0079 0.3716 -0.2290 -0.1172 -0.0236 -0.1218 0.2435 104. (0.00059) RY ( 3) C 4 s( 36.22%)p 0.71( 25.71%)d 1.05( 38.07%) 0.0000 0.0055 0.6013 -0.0249 -0.0082 0.3956 0.0036 0.2427 0.0186 0.2032 -0.0833 -0.5243 0.0307 -0.2284 0.2139 105. (0.00042) RY ( 4) C 4 s( 6.94%)p 8.94( 62.02%)d 4.47( 31.04%) 0.0000 -0.0104 0.2538 0.0697 0.0067 -0.0967 -0.0084 -0.1136 0.0196 -0.7730 -0.3985 -0.0975 -0.3622 0.0745 0.0730 106. (0.00027) RY ( 5) C 4 s( 35.62%)p 0.04( 1.57%)d 1.76( 62.81%) 0.0000 0.0016 0.5942 -0.0557 -0.0122 -0.0440 -0.0140 0.0354 0.0012 -0.1102 0.2816 0.6905 0.0918 -0.2519 -0.0113 107. (0.00013) RY ( 6) C 4 s( 16.63%)p 0.53( 8.78%)d 4.49( 74.59%) 0.0000 0.0054 0.3216 -0.2506 0.0023 0.0399 0.0017 0.0691 -0.0087 0.2852 -0.1717 0.1132 -0.2167 0.7454 -0.3178 108. (0.00005) RY ( 7) C 4 s( 24.54%)p 0.76( 18.59%)d 2.32( 56.87%) 109. (0.00003) RY ( 8) C 4 s( 0.90%)p 5.51( 4.95%)d99.99( 94.16%) 110. (0.00001) RY ( 9) C 4 s( 16.08%)p 0.07( 1.14%)d 5.15( 82.78%) 111. (0.00000) RY (10) C 4 s( 57.42%)p 0.03( 1.97%)d 0.71( 40.61%) 112. (0.00516) RY ( 1) C 5 s( 0.00%)p 1.00( 96.22%)d 0.04( 3.78%) 0.0000 0.0033 0.0024 0.0014 0.0134 0.4395 -0.0256 -0.8477 -0.0031 -0.2227 -0.0398 -0.0817 0.1486 0.0672 0.0541 113. (0.00193) RY ( 2) C 5 s( 0.82%)p99.99( 88.32%)d13.32( 10.86%) 0.0000 0.0099 0.0895 -0.0068 -0.0043 0.6518 0.0085 0.4549 0.0015 -0.5013 -0.1148 -0.0266 -0.1194 -0.1910 0.2098 114. (0.00065) RY ( 3) C 5 s( 66.89%)p 0.20( 13.24%)d 0.30( 19.87%) 0.0000 -0.0046 0.8166 -0.0460 0.0102 0.0132 -0.0008 -0.0450 -0.0218 0.3600 -0.2298 -0.1534 0.0653 -0.1904 0.2861 115. (0.00039) RY ( 4) C 5 s( 1.69%)p36.39( 61.56%)d21.73( 36.75%) 0.0000 0.0082 0.1262 -0.0304 0.0026 -0.5135 0.0020 -0.1060 -0.0032 -0.5836 0.0595 -0.5389 -0.2152 -0.1360 0.0935 116. (0.00024) RY ( 5) C 5 s( 5.52%)p 0.34( 1.88%)d16.76( 92.59%) 0.0000 0.0030 0.2155 -0.0939 -0.0042 -0.0328 0.0137 -0.0651 0.0072 -0.1151 -0.3623 0.2644 -0.6155 0.5762 -0.1184 117. (0.00016) RY ( 6) C 5 s( 25.85%)p 0.46( 11.96%)d 2.41( 62.19%) 0.0000 0.0082 0.4349 -0.2632 0.0050 -0.0858 0.0011 0.0230 0.0137 -0.3339 0.5545 0.4512 0.2715 0.1270 -0.1450 118. (0.00005) RY ( 7) C 5 s( 1.20%)p 5.59( 6.72%)d76.49( 92.07%) 119. (0.00004) RY ( 8) C 5 s( 10.78%)p 1.44( 15.57%)d 6.83( 73.65%) 120. (0.00001) RY ( 9) C 5 s( 12.09%)p 0.27( 3.22%)d 7.01( 84.69%) 121. (0.00000) RY (10) C 5 s( 75.16%)p 0.02( 1.59%)d 0.31( 23.26%) 122. (0.00485) RY ( 1) C 6 s( 1.21%)p76.54( 92.71%)d 5.02( 6.08%) 0.0000 -0.0087 0.1095 -0.0062 0.0113 0.4180 0.0108 0.8669 0.0048 0.0244 0.0652 -0.1334 -0.0051 0.1925 0.0411 123. (0.00312) RY ( 2) C 6 s( 2.95%)p28.32( 83.43%)d 4.62( 13.62%) 0.0000 -0.0044 0.1715 0.0039 0.0171 0.2292 -0.0010 -0.1672 0.0208 0.8678 0.0508 -0.2294 0.1458 -0.1649 0.1805 124. (0.00261) RY ( 3) C 6 s( 5.30%)p16.90( 89.55%)d 0.97( 5.16%) 0.0000 0.0162 0.2289 0.0178 0.0046 -0.8335 -0.0055 0.3641 -0.0047 0.2611 -0.1930 0.0109 0.0846 0.0840 -0.0008 125. (0.00052) RY ( 4) C 6 s( 51.59%)p 0.01( 0.73%)d 0.92( 47.69%) 0.0000 0.0005 0.7165 -0.0501 0.0193 -0.0086 -0.0094 -0.0554 -0.0122 -0.0592 0.4349 0.1100 -0.4480 -0.1715 -0.2133 126. (0.00031) RY ( 5) C 6 s( 1.55%)p 0.75( 1.17%)d62.79( 97.28%) 0.0000 -0.0037 0.1009 -0.0728 -0.0103 0.1042 0.0023 -0.0139 -0.0002 -0.0229 -0.7367 -0.2363 -0.5805 -0.1696 0.0923 127. (0.00021) RY ( 6) C 6 s( 35.21%)p 0.18( 6.50%)d 1.66( 58.29%) 0.0000 -0.0054 0.4764 -0.3536 -0.0069 0.2069 0.0025 -0.0802 0.0024 -0.1252 -0.4148 0.2582 0.5604 0.0163 -0.1728 128. (0.00011) RY ( 7) C 6 s( 3.41%)p 2.25( 7.66%)d26.08( 88.93%) 0.0000 -0.0015 0.1800 0.0412 0.0042 0.0316 0.0199 -0.2697 -0.0048 0.0494 -0.0262 -0.1703 -0.1244 0.9182 0.0313 129. (0.00004) RY ( 8) C 6 s( 14.36%)p 0.94( 13.56%)d 5.02( 72.08%) 130. (0.00002) RY ( 9) C 6 s( 84.00%)p 0.05( 4.47%)d 0.14( 11.52%) 131. (0.00001) RY (10) C 6 s( 0.49%)p 0.81( 0.40%)d99.99( 99.12%) 132. (0.00521) RY ( 1) C 7 s( 1.17%)p80.51( 94.28%)d 3.89( 4.55%) 0.0000 0.0044 0.1076 -0.0108 -0.0194 -0.6409 -0.0119 -0.7132 0.0053 0.1510 0.1586 -0.0511 -0.0570 0.1202 0.0052 133. (0.00118) RY ( 2) C 7 s( 1.76%)p52.38( 92.30%)d 3.37( 5.94%) 0.0000 -0.0035 -0.0900 0.0975 -0.0123 0.6945 0.0213 -0.6390 0.0073 -0.1780 -0.0288 -0.0417 -0.0250 0.2302 0.0567 134. (0.00062) RY ( 3) C 7 s( 2.13%)p39.94( 85.08%)d 6.00( 12.79%) 0.0000 0.0006 0.1412 -0.0370 0.0068 0.2319 -0.0043 0.0044 0.0167 0.8926 -0.1309 -0.0090 -0.3312 0.0244 -0.0189 135. (0.00042) RY ( 4) C 7 s( 80.40%)p 0.04( 3.47%)d 0.20( 16.13%) 0.0000 0.0040 0.8669 -0.2288 -0.0089 0.0989 0.0083 -0.0927 0.0004 -0.1272 -0.2412 0.0263 0.1924 -0.2433 0.0790 136. (0.00015) RY ( 5) C 7 s( 1.40%)p 3.26( 4.54%)d67.39( 94.06%) 0.0000 0.0004 -0.0600 0.1018 -0.0115 0.0776 0.0262 -0.1661 0.0062 -0.1048 0.2454 0.3072 -0.4184 -0.7595 -0.1845 137. (0.00012) RY ( 6) C 7 s( 0.56%)p19.89( 11.15%)d99.99( 88.29%) 0.0000 -0.0003 0.0610 -0.0434 0.0072 -0.1420 -0.0067 0.0426 0.0018 -0.2991 -0.5371 0.1978 -0.6297 0.3181 -0.2398 138. (0.00005) RY ( 7) C 7 s( 93.01%)p 0.01( 1.05%)d 0.06( 5.93%) 139. (0.00002) RY ( 8) C 7 s( 11.76%)p 0.55( 6.43%)d 6.95( 81.81%) 140. (0.00001) RY ( 9) C 7 s( 2.22%)p 0.54( 1.19%)d43.56( 96.59%) 141. (0.00000) RY (10) C 7 s( 5.63%)p 0.12( 0.70%)d16.64( 93.67%) 142. (0.01236) RY ( 1) C 8 s( 12.07%)p 7.15( 86.26%)d 0.14( 1.66%) 0.0000 0.0519 0.3381 0.0608 -0.0424 0.6454 -0.0735 0.6428 0.0063 -0.1601 0.0362 0.0252 -0.0183 -0.1196 -0.0076 143. (0.00446) RY ( 2) C 8 s( 25.77%)p 0.20( 5.20%)d 2.68( 69.04%) 0.0000 0.0007 0.5074 -0.0135 -0.0427 0.0929 0.0129 -0.2020 0.0098 -0.0204 -0.1365 -0.2177 0.0059 0.7901 0.0032 144. (0.00210) RY ( 3) C 8 s( 7.94%)p10.11( 80.28%)d 1.48( 11.78%) 0.0000 0.0057 0.2817 -0.0006 -0.0398 -0.6218 -0.0061 0.5676 0.0180 0.3033 -0.3090 0.0260 0.1465 -0.0044 0.0138 145. (0.00146) RY ( 4) C 8 s( 0.09%)p74.25( 6.49%)d99.99( 93.42%) 0.0000 -0.0001 0.0239 -0.0174 -0.0160 -0.1208 -0.0001 0.0380 -0.0445 -0.2160 -0.2946 -0.3489 -0.8326 -0.1389 0.1145 146. (0.00027) RY ( 5) C 8 s( 49.34%)p 0.41( 20.46%)d 0.61( 30.20%) 0.0000 -0.0049 0.7015 -0.0349 -0.0200 -0.0049 -0.0132 -0.4406 0.0077 0.0988 -0.0351 0.1375 0.0145 -0.5297 -0.0327 147. (0.00011) RY ( 6) C 8 s( 72.22%)p 0.14( 9.84%)d 0.25( 17.94%) 0.0000 -0.0127 0.0448 0.8485 0.0127 -0.0345 0.0171 -0.0039 0.0016 0.3111 0.3108 -0.1808 -0.1502 0.0029 -0.1660 148. (0.00005) RY ( 7) C 8 s( 6.45%)p12.23( 78.97%)d 2.26( 14.58%) 149. (0.00001) RY ( 8) C 8 s( 19.53%)p 0.36( 6.98%)d 3.76( 73.49%) 150. (0.00000) RY ( 9) C 8 s( 0.71%)p 8.04( 5.74%)d99.99( 93.54%) 151. (0.00000) RY (10) C 8 s( 5.76%)p 0.08( 0.46%)d16.28( 93.78%) 152. (0.00290) RY ( 1) O 9 s( 0.86%)p99.99( 98.81%)d 0.39( 0.34%) 0.0000 -0.0010 0.0889 -0.0259 0.0088 -0.6392 -0.0078 0.7394 -0.0027 0.1806 -0.0327 -0.0019 0.0037 0.0466 0.0103 153. (0.00042) RY ( 2) O 9 s( 0.17%)p99.99( 94.11%)d32.65( 5.71%) 0.0000 0.0001 0.0409 0.0086 -0.0042 -0.2259 0.0009 0.0308 -0.0208 -0.9427 0.0697 0.0630 0.2181 0.0264 -0.0016 154. (0.00022) RY ( 3) O 9 s( 41.68%)p 1.02( 42.31%)d 0.38( 16.01%) 0.0000 0.0162 0.6396 -0.0868 0.0350 0.5222 0.0269 0.3743 -0.0072 -0.0913 -0.3628 0.0491 0.0772 0.0168 0.1408 155. (0.00007) RY ( 4) O 9 s( 54.57%)p 0.78( 42.35%)d 0.06( 3.08%) 156. (0.00003) RY ( 5) O 9 s( 71.85%)p 0.01( 1.06%)d 0.38( 27.09%) 157. (0.00001) RY ( 6) O 9 s( 15.71%)p 0.02( 0.37%)d 5.34( 83.93%) 158. (0.00000) RY ( 7) O 9 s( 0.25%)p 5.84( 1.45%)d99.99( 98.30%) 159. (0.00000) RY ( 8) O 9 s( 4.89%)p 1.24( 6.07%)d18.21( 89.04%) 160. (0.00000) RY ( 9) O 9 s( 2.16%)p 2.94( 6.34%)d42.43( 91.51%) 161. (0.00000) RY (10) O 9 s( 7.85%)p 1.01( 7.95%)d10.73( 84.20%) 162. (0.00373) RY ( 1) H 10 s(100.00%) -0.0126 0.9999 163. (0.00143) RY ( 1) H 11 s(100.00%) -0.0029 1.0000 164. (0.00278) RY ( 1) C 12 s( 0.06%)p99.99( 93.29%)d99.99( 6.65%) 0.0000 -0.0033 0.0232 0.0015 0.0200 0.9125 -0.0003 -0.0237 -0.0086 -0.3149 -0.2308 0.0302 0.1010 -0.0394 0.0236 165. (0.00045) RY ( 2) C 12 s( 0.07%)p99.99( 24.38%)d99.99( 75.54%) 0.0000 -0.0015 0.0269 0.0026 -0.0084 -0.1642 -0.0010 0.0996 -0.0205 -0.4544 0.3116 -0.1461 0.7661 -0.0568 0.2165 166. (0.00020) RY ( 3) C 12 s( 34.91%)p 1.72( 59.98%)d 0.15( 5.11%) 0.0000 -0.0121 0.5723 -0.1466 0.0053 0.0608 -0.0142 0.7573 -0.0035 0.1494 0.0469 0.1147 -0.0461 -0.1694 0.0699 167. (0.00005) RY ( 4) C 12 s( 42.48%)p 0.86( 36.50%)d 0.49( 21.02%) 168. (0.00002) RY ( 5) C 12 s( 9.21%)p 6.92( 63.74%)d 2.94( 27.05%) 169. (0.00002) RY ( 6) C 12 s( 13.88%)p 0.67( 9.26%)d 5.54( 76.86%) 170. (0.00001) RY ( 7) C 12 s( 49.00%)p 0.04( 1.76%)d 1.00( 49.24%) 171. (0.00001) RY ( 8) C 12 s( 19.38%)p 0.11( 2.09%)d 4.05( 78.53%) 172. (0.00000) RY ( 9) C 12 s( 25.34%)p 0.26( 6.48%)d 2.69( 68.17%) 173. (0.00000) RY (10) C 12 s( 5.69%)p 0.49( 2.80%)d16.08( 91.51%) 174. (0.00085) RY ( 1) H 13 s(100.00%) -0.0009 1.0000 175. (0.00099) RY ( 1) H 14 s(100.00%) -0.0015 1.0000 176. (0.00103) RY ( 1) H 15 s(100.00%) -0.0015 1.0000 177. (0.00180) RY ( 1) H 16 s(100.00%) -0.0029 1.0000 178. (0.00216) RY ( 1) H 17 s(100.00%) -0.0042 1.0000 179. (0.00204) RY ( 1) H 18 s(100.00%) -0.0038 1.0000 180. (0.00127) RY ( 1) H 19 s(100.00%) -0.0021 1.0000 181. (0.00146) RY ( 1) H 20 s(100.00%) -0.0028 1.0000 182. (0.00236) RY ( 1) C 21 s( 0.42%)p99.99( 91.22%)d19.80( 8.35%) 0.0000 -0.0039 0.0645 -0.0068 0.0203 0.8910 0.0029 0.2407 -0.0040 -0.2447 -0.2434 0.1111 0.0875 0.0653 -0.0067 183. (0.00053) RY ( 2) C 21 s( 0.09%)p99.99( 27.03%)d99.99( 72.87%) 0.0000 -0.0010 0.0303 -0.0041 0.0034 0.0446 0.0090 0.2723 0.0207 0.4401 0.1028 0.4474 -0.4972 0.3354 0.3979 184. (0.00032) RY ( 3) C 21 s( 27.23%)p 2.58( 70.20%)d 0.09( 2.57%) 0.0000 -0.0127 0.5149 -0.0837 0.0059 -0.3105 -0.0119 0.7059 0.0029 -0.3274 -0.0051 0.0001 0.0208 -0.1555 0.0322 185. (0.00005) RY ( 4) C 21 s( 65.97%)p 0.42( 27.87%)d 0.09( 6.16%) 186. (0.00003) RY ( 5) C 21 s( 0.24%)p99.99( 61.66%)d99.99( 38.10%) 187. (0.00001) RY ( 6) C 21 s( 21.16%)p 0.24( 5.09%)d 3.48( 73.74%) 188. (0.00000) RY ( 7) C 21 s( 19.59%)p 0.13( 2.47%)d 3.98( 77.94%) 189. (0.00000) RY ( 8) C 21 s( 4.35%)p 2.11( 9.16%)d19.87( 86.48%) 190. (0.00000) RY ( 9) C 21 s( 58.94%)p 0.07( 4.24%)d 0.62( 36.83%) 191. (0.00000) RY (10) C 21 s( 2.02%)p 0.66( 1.33%)d47.90( 96.66%) 192. (0.00068) RY ( 1) H 22 s(100.00%) -0.0005 1.0000 193. (0.00124) RY ( 1) H 23 s(100.00%) -0.0020 1.0000 194. (0.00121) RY ( 1) H 24 s(100.00%) -0.0019 1.0000 195. (0.00084) RY ( 1) H 25 s(100.00%) -0.0007 1.0000 196. (0.00127) RY ( 1) H 26 s(100.00%) -0.0021 1.0000 197. (0.00129) RY ( 1) H 27 s(100.00%) -0.0021 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 12. LP ( 1) O 9 -- -- 81.2 224.2 -- -- -- -- 13. LP ( 2) O 9 -- -- 80.2 130.8 -- -- -- -- 14. BD ( 1) C 1- C 2 110.9 33.7 -- -- -- 68.7 214.9 1.2 18. BD ( 1) C 2- C 3 87.7 337.8 86.5 339.0 1.7 91.6 155.7 2.2 19. BD ( 2) C 2- C 3 87.7 337.8 153.3 258.7 87.1 153.6 246.4 87.3 20. BD ( 1) C 2- C 21 112.7 105.1 113.1 103.1 1.9 -- -- -- 21. BD ( 1) C 3- C 4 108.4 25.5 109.8 27.5 2.4 -- -- -- 23. BD ( 1) C 4- C 5 40.5 15.7 -- -- -- 140.8 194.8 1.4 26. BD ( 1) C 5- C 6 107.8 25.4 -- -- -- 71.4 206.8 1.5 29. BD ( 1) C 6- C 7 109.1 326.2 110.6 325.6 1.6 72.3 147.9 2.1 30. BD ( 2) C 6- C 7 109.1 326.2 23.9 351.4 87.3 19.2 356.9 87.5 31. BD ( 1) C 6- C 12 88.5 87.7 89.0 86.5 1.2 -- -- -- 32. BD ( 1) C 7- C 8 92.9 273.9 92.7 272.8 1.1 87.0 96.3 2.4 34. BD ( 1) C 8- O 9 80.5 222.0 78.4 221.0 2.3 97.7 41.4 1.9 35. BD ( 2) C 8- O 9 80.5 222.0 163.0 183.5 86.1 167.9 167.6 87.6 36. BD ( 1) C 8- H 10 104.0 340.2 103.6 337.2 2.9 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 12. LP ( 1) O 9 61. BD*( 1) C 7- C 8 1.55 1.02 0.036 12. LP ( 1) O 9 65. BD*( 1) C 8- H 10 0.65 0.97 0.022 12. LP ( 1) O 9 142. RY ( 1) C 8 7.89 1.34 0.092 13. LP ( 2) O 9 57. BD*( 1) C 5- H 17 0.81 0.73 0.022 13. LP ( 2) O 9 61. BD*( 1) C 7- C 8 18.05 0.73 0.102 13. LP ( 2) O 9 65. BD*( 1) C 8- H 10 21.13 0.67 0.106 13. LP ( 2) O 9 143. RY ( 2) C 8 2.84 2.25 0.071 13. LP ( 2) O 9 146. RY ( 5) C 8 0.97 1.74 0.037 13. LP ( 2) O 9 162. RY ( 1) H 10 0.53 0.88 0.019 14. BD ( 1) C 1- C 2 47. BD*( 1) C 2- C 3 1.86 1.22 0.042 14. BD ( 1) C 1- C 2 50. BD*( 1) C 3- C 4 3.80 0.97 0.054 14. BD ( 1) C 1- C 2 69. BD*( 1) C 21- H 22 1.31 0.98 0.032 14. BD ( 1) C 1- C 2 92. RY ( 1) C 3 1.63 1.72 0.047 14. BD ( 1) C 1- C 2 182. RY ( 1) C 21 0.92 1.37 0.032 15. BD ( 1) C 1- H 25 49. BD*( 1) C 2- C 21 3.23 0.89 0.048 15. BD ( 1) C 1- H 25 84. RY ( 3) C 2 0.63 1.40 0.026 16. BD ( 1) C 1- H 26 47. BD*( 1) C 2- C 3 1.26 1.16 0.034 16. BD ( 1) C 1- H 26 48. BD*( 2) C 2- C 3 3.84 0.54 0.041 16. BD ( 1) C 1- H 26 83. RY ( 2) C 2 0.59 1.37 0.025 17. BD ( 1) C 1- H 27 47. BD*( 1) C 2- C 3 1.39 1.16 0.036 17. BD ( 1) C 1- H 27 48. BD*( 2) C 2- C 3 3.56 0.54 0.039 18. BD ( 1) C 2- C 3 43. BD*( 1) C 1- C 2 1.54 1.03 0.036 18. BD ( 1) C 2- C 3 49. BD*( 1) C 2- C 21 1.77 1.03 0.038 18. BD ( 1) C 2- C 3 50. BD*( 1) C 3- C 4 1.69 1.05 0.038 18. BD ( 1) C 2- C 3 51. BD*( 1) C 3- H 20 1.35 1.08 0.034 18. BD ( 1) C 2- C 3 72. RY ( 1) C 1 0.66 1.43 0.027 18. BD ( 1) C 2- C 3 102. RY ( 1) C 4 1.70 1.66 0.047 18. BD ( 1) C 2- C 3 182. RY ( 1) C 21 0.51 1.45 0.024 19. BD ( 2) C 2- C 3 45. BD*( 1) C 1- H 26 2.85 0.69 0.040 19. BD ( 2) C 2- C 3 46. BD*( 1) C 1- H 27 2.73 0.70 0.039 19. BD ( 2) C 2- C 3 52. BD*( 1) C 4- C 5 3.28 0.61 0.040 19. BD ( 2) C 2- C 3 53. BD*( 1) C 4- H 18 2.12 0.71 0.035 19. BD ( 2) C 2- C 3 70. BD*( 1) C 21- H 23 2.49 0.69 0.037 19. BD ( 2) C 2- C 3 71. BD*( 1) C 21- H 24 2.55 0.69 0.037 20. BD ( 1) C 2- C 21 44. BD*( 1) C 1- H 25 1.13 0.99 0.030 20. BD ( 1) C 2- C 21 47. BD*( 1) C 2- C 3 1.85 1.22 0.042 20. BD ( 1) C 2- C 21 51. BD*( 1) C 3- H 20 2.22 1.00 0.042 20. BD ( 1) C 2- C 21 72. RY ( 1) C 1 0.92 1.36 0.031 20. BD ( 1) C 2- C 21 92. RY ( 1) C 3 1.16 1.72 0.040 21. BD ( 1) C 3- C 4 43. BD*( 1) C 1- C 2 3.04 0.95 0.048 21. BD ( 1) C 3- C 4 47. BD*( 1) C 2- C 3 1.97 1.22 0.044 21. BD ( 1) C 3- C 4 52. BD*( 1) C 4- C 5 0.54 0.88 0.020 21. BD ( 1) C 3- C 4 53. BD*( 1) C 4- H 18 0.61 0.99 0.022 21. BD ( 1) C 3- C 4 55. BD*( 1) C 5- C 6 1.75 0.94 0.036 21. BD ( 1) C 3- C 4 82. RY ( 1) C 2 2.61 1.74 0.060 21. BD ( 1) C 3- C 4 113. RY ( 2) C 5 1.11 1.40 0.035 22. BD ( 1) C 3- H 20 43. BD*( 1) C 1- C 2 0.58 0.89 0.020 22. BD ( 1) C 3- H 20 47. BD*( 1) C 2- C 3 1.00 1.15 0.030 22. BD ( 1) C 3- H 20 49. BD*( 1) C 2- C 21 6.21 0.89 0.066 22. BD ( 1) C 3- H 20 54. BD*( 1) C 4- H 19 2.20 0.91 0.040 22. BD ( 1) C 3- H 20 82. RY ( 1) C 2 1.19 1.68 0.040 22. BD ( 1) C 3- H 20 102. RY ( 1) C 4 0.75 1.52 0.030 23. BD ( 1) C 4- C 5 47. BD*( 1) C 2- C 3 0.85 1.19 0.028 23. BD ( 1) C 4- C 5 48. BD*( 2) C 2- C 3 2.81 0.57 0.036 23. BD ( 1) C 4- C 5 57. BD*( 1) C 5- H 17 0.54 0.97 0.020 23. BD ( 1) C 4- C 5 59. BD*( 2) C 6- C 7 4.39 0.54 0.043 23. BD ( 1) C 4- C 5 93. RY ( 2) C 3 1.42 1.33 0.039 23. BD ( 1) C 4- C 5 123. RY ( 2) C 6 1.34 1.41 0.039 24. BD ( 1) C 4- H 18 47. BD*( 1) C 2- C 3 1.83 1.15 0.041 24. BD ( 1) C 4- H 18 48. BD*( 2) C 2- C 3 3.24 0.53 0.037 24. BD ( 1) C 4- H 18 56. BD*( 1) C 5- H 16 2.48 0.90 0.042 24. BD ( 1) C 4- H 18 112. RY ( 1) C 5 0.80 1.56 0.032 25. BD ( 1) C 4- H 19 51. BD*( 1) C 3- H 20 2.64 0.94 0.045 25. BD ( 1) C 4- H 19 57. BD*( 1) C 5- H 17 1.98 0.93 0.038 25. BD ( 1) C 4- H 19 69. BD*( 1) C 21- H 22 0.66 0.93 0.022 25. BD ( 1) C 4- H 19 94. RY ( 3) C 3 0.51 1.35 0.023 25. BD ( 1) C 4- H 19 112. RY ( 1) C 5 0.74 1.57 0.030 26. BD ( 1) C 5- C 6 50. BD*( 1) C 3- C 4 1.47 0.99 0.034 26. BD ( 1) C 5- C 6 52. BD*( 1) C 4- C 5 0.53 0.90 0.019 26. BD ( 1) C 5- C 6 57. BD*( 1) C 5- H 17 0.56 1.01 0.021 26. BD ( 1) C 5- C 6 58. BD*( 1) C 6- C 7 1.70 1.18 0.040 26. BD ( 1) C 5- C 6 62. BD*( 1) C 7- H 11 2.37 1.00 0.043 26. BD ( 1) C 5- C 6 66. BD*( 1) C 12- H 13 1.13 0.98 0.030 26. BD ( 1) C 5- C 6 103. RY ( 2) C 4 1.22 1.50 0.038 26. BD ( 1) C 5- C 6 132. RY ( 1) C 7 1.33 1.72 0.043 26. BD ( 1) C 5- C 6 164. RY ( 1) C 12 0.98 1.33 0.032 27. BD ( 1) C 5- H 16 53. BD*( 1) C 4- H 18 2.09 0.93 0.039 27. BD ( 1) C 5- H 16 58. BD*( 1) C 6- C 7 3.11 1.11 0.052 27. BD ( 1) C 5- H 16 59. BD*( 2) C 6- C 7 1.04 0.51 0.020 27. BD ( 1) C 5- H 16 102. RY ( 1) C 4 0.91 1.52 0.033 28. BD ( 1) C 5- H 17 54. BD*( 1) C 4- H 19 2.38 0.92 0.042 28. BD ( 1) C 5- H 17 59. BD*( 2) C 6- C 7 1.76 0.50 0.027 28. BD ( 1) C 5- H 17 60. BD*( 1) C 6- C 12 2.62 0.87 0.043 28. BD ( 1) C 5- H 17 102. RY ( 1) C 4 0.74 1.52 0.030 28. BD ( 1) C 5- H 17 124. RY ( 3) C 6 0.62 1.42 0.026 29. BD ( 1) C 6- C 7 55. BD*( 1) C 5- C 6 1.70 1.04 0.038 29. BD ( 1) C 6- C 7 56. BD*( 1) C 5- H 16 0.55 1.07 0.022 29. BD ( 1) C 6- C 7 60. BD*( 1) C 6- C 12 1.13 1.03 0.030 29. BD ( 1) C 6- C 7 61. BD*( 1) C 7- C 8 1.58 1.09 0.037 29. BD ( 1) C 6- C 7 62. BD*( 1) C 7- H 11 1.50 1.08 0.036 29. BD ( 1) C 6- C 7 65. BD*( 1) C 8- H 10 0.57 1.04 0.022 29. BD ( 1) C 6- C 7 112. RY ( 1) C 5 0.89 1.73 0.035 29. BD ( 1) C 6- C 7 142. RY ( 1) C 8 1.10 1.40 0.035 29. BD ( 1) C 6- C 7 144. RY ( 3) C 8 0.63 1.68 0.029 29. BD ( 1) C 6- C 7 164. RY ( 1) C 12 0.70 1.42 0.028 30. BD ( 2) C 6- C 7 52. BD*( 1) C 4- C 5 2.80 0.63 0.038 30. BD ( 2) C 6- C 7 56. BD*( 1) C 5- H 16 0.57 0.72 0.018 30. BD ( 2) C 6- C 7 57. BD*( 1) C 5- H 17 0.58 0.74 0.019 30. BD ( 2) C 6- C 7 59. BD*( 2) C 6- C 7 0.95 0.31 0.015 30. BD ( 2) C 6- C 7 64. BD*( 2) C 8- O 9 24.03 0.28 0.074 30. BD ( 2) C 6- C 7 67. BD*( 1) C 12- H 14 2.35 0.70 0.036 30. BD ( 2) C 6- C 7 68. BD*( 1) C 12- H 15 2.57 0.70 0.038 30. BD ( 2) C 6- C 7 145. RY ( 4) C 8 0.69 2.24 0.035 31. BD ( 1) C 6- C 12 57. BD*( 1) C 5- H 17 0.79 1.02 0.025 31. BD ( 1) C 6- C 12 58. BD*( 1) C 6- C 7 1.43 1.19 0.037 31. BD ( 1) C 6- C 12 61. BD*( 1) C 7- C 8 3.30 1.02 0.052 31. BD ( 1) C 6- C 12 112. RY ( 1) C 5 1.20 1.66 0.040 31. BD ( 1) C 6- C 12 132. RY ( 1) C 7 1.55 1.73 0.046 32. BD ( 1) C 7- C 8 58. BD*( 1) C 6- C 7 1.67 1.23 0.040 32. BD ( 1) C 7- C 8 60. BD*( 1) C 6- C 12 2.98 0.99 0.049 32. BD ( 1) C 7- C 8 122. RY ( 1) C 6 2.23 1.79 0.056 32. BD ( 1) C 7- C 8 124. RY ( 3) C 6 0.63 1.55 0.028 32. BD ( 1) C 7- C 8 152. RY ( 1) O 9 1.11 1.78 0.040 33. BD ( 1) C 7- H 11 55. BD*( 1) C 5- C 6 5.35 0.91 0.062 33. BD ( 1) C 7- H 11 58. BD*( 1) C 6- C 7 1.08 1.13 0.031 33. BD ( 1) C 7- H 11 63. BD*( 1) C 8- O 9 3.41 1.08 0.054 33. BD ( 1) C 7- H 11 122. RY ( 1) C 6 1.45 1.69 0.044 33. BD ( 1) C 7- H 11 144. RY ( 3) C 8 0.66 1.54 0.028 34. BD ( 1) C 8- O 9 62. BD*( 1) C 7- H 11 0.55 1.35 0.024 34. BD ( 1) C 8- O 9 133. RY ( 2) C 7 0.58 1.79 0.029 35. BD ( 2) C 8- O 9 59. BD*( 2) C 6- C 7 5.22 0.41 0.041 35. BD ( 2) C 8- O 9 134. RY ( 3) C 7 0.65 1.15 0.024 36. BD ( 1) C 8- H 10 58. BD*( 1) C 6- C 7 3.47 1.15 0.056 36. BD ( 1) C 8- H 10 132. RY ( 1) C 7 0.76 1.69 0.032 36. BD ( 1) C 8- H 10 152. RY ( 1) O 9 1.31 1.70 0.042 37. BD ( 1) C 12- H 13 55. BD*( 1) C 5- C 6 3.13 0.91 0.048 37. BD ( 1) C 12- H 13 124. RY ( 3) C 6 0.76 1.45 0.030 38. BD ( 1) C 12- H 14 58. BD*( 1) C 6- C 7 1.45 1.13 0.036 38. BD ( 1) C 12- H 14 59. BD*( 2) C 6- C 7 4.16 0.53 0.042 39. BD ( 1) C 12- H 15 58. BD*( 1) C 6- C 7 1.25 1.13 0.033 39. BD ( 1) C 12- H 15 59. BD*( 2) C 6- C 7 4.56 0.53 0.044 39. BD ( 1) C 12- H 15 123. RY ( 2) C 6 0.72 1.39 0.028 40. BD ( 1) C 21- H 22 43. BD*( 1) C 1- C 2 3.08 0.90 0.047 40. BD ( 1) C 21- H 22 54. BD*( 1) C 4- H 19 0.63 0.93 0.021 40. BD ( 1) C 21- H 22 84. RY ( 3) C 2 0.67 1.41 0.027 41. BD ( 1) C 21- H 23 47. BD*( 1) C 2- C 3 1.59 1.16 0.038 41. BD ( 1) C 21- H 23 48. BD*( 2) C 2- C 3 3.76 0.54 0.040 42. BD ( 1) C 21- H 24 47. BD*( 1) C 2- C 3 1.51 1.16 0.037 42. BD ( 1) C 21- H 24 48. BD*( 2) C 2- C 3 4.03 0.54 0.042 42. BD ( 1) C 21- H 24 83. RY ( 2) C 2 0.74 1.37 0.028 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C10H16O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.17459 2. CR ( 1) C 2 2.00000 -10.18658 3. CR ( 1) C 3 2.00000 -10.17122 4. CR ( 1) C 4 1.99999 -10.18393 5. CR ( 1) C 5 1.99999 -10.18558 6. CR ( 1) C 6 2.00000 -10.22282 7. CR ( 1) C 7 2.00000 -10.18800 8. CR ( 1) C 8 2.00000 -10.26573 9. CR ( 1) O 9 2.00000 -19.13468 10. CR ( 1) C 12 1.99999 -10.19582 11. CR ( 1) C 21 1.99999 -10.17796 12. LP ( 1) O 9 1.98198 -0.55153 142(v),61(v),65(v) 13. LP ( 2) O 9 1.88634 -0.25180 65(v),61(v),143(v),146(v) 57(r),162(r) 14. BD ( 1) C 1- C 2 1.98115 -0.51589 50(v),47(g),92(v),69(v) 182(v) 15. BD ( 1) C 1- H 25 1.99058 -0.45917 49(v),84(v) 16. BD ( 1) C 1- H 26 1.98217 -0.45741 48(v),47(v),83(v) 17. BD ( 1) C 1- H 27 1.98215 -0.45716 48(v),47(v) 18. BD ( 1) C 2- C 3 1.98258 -0.59462 49(g),102(v),50(g),43(g) 51(g),72(v),182(v) 19. BD ( 2) C 2- C 3 1.94036 -0.24529 52(v),45(v),46(v),71(v) 70(v),53(v) 20. BD ( 1) C 2- C 21 1.98282 -0.52094 51(v),47(g),92(v),44(v) 72(v) 21. BD ( 1) C 3- C 4 1.97917 -0.51647 43(v),82(v),47(g),55(v) 113(v),53(g),52(g) 22. BD ( 1) C 3- H 20 1.97628 -0.45424 49(v),54(v),82(v),47(g) 102(v),43(v) 23. BD ( 1) C 4- C 5 1.95634 -0.49224 59(v),48(v),93(v),123(v) 47(v),57(g) 24. BD ( 1) C 4- H 18 1.97310 -0.44807 48(v),56(v),47(v),112(v) 25. BD ( 1) C 4- H 19 1.98231 -0.45944 51(v),57(v),112(v),69(r) 94(v) 26. BD ( 1) C 5- C 6 1.97631 -0.53524 62(v),58(g),50(v),132(v) 103(v),66(v),164(v),57(g) 52(g) 27. BD ( 1) C 5- H 16 1.98019 -0.45940 58(v),53(v),59(v),102(v) 28. BD ( 1) C 5- H 17 1.97402 -0.45461 60(v),54(v),59(v),102(v) 124(v) 29. BD ( 1) C 6- C 7 1.98251 -0.61753 55(g),61(g),62(g),60(g) 142(v),112(v),164(v),144(v) 65(v),56(v) 30. BD ( 2) C 6- C 7 1.84293 -0.26537 64(v),52(v),68(v),67(v) 59(g),145(v),57(v),56(v) 31. BD ( 1) C 6- C 12 1.98321 -0.54626 61(v),132(v),58(g),112(v) 57(v) 32. BD ( 1) C 7- C 8 1.98758 -0.58104 60(v),122(v),58(g),152(v) 124(v) 33. BD ( 1) C 7- H 11 1.97881 -0.48275 55(v),63(v),122(v),58(g) 144(v) 34. BD ( 1) C 8- O 9 1.99708 -0.88587 133(v),62(v) 35. BD ( 2) C 8- O 9 1.97710 -0.36462 59(v),134(v) 36. BD ( 1) C 8- H 10 1.98939 -0.49915 58(v),152(v),132(v) 37. BD ( 1) C 12- H 13 1.99104 -0.48097 55(v),124(v) 38. BD ( 1) C 12- H 14 1.97567 -0.47851 59(v),58(v) 39. BD ( 1) C 12- H 15 1.97403 -0.47789 59(v),58(v),123(v) 40. BD ( 1) C 21- H 22 1.98979 -0.46546 43(v),84(v),54(r) 41. BD ( 1) C 21- H 23 1.98116 -0.45970 48(v),47(v) 42. BD ( 1) C 21- H 24 1.98128 -0.46016 48(v),47(v),83(v) ------ non-Lewis ---------------------------------- 43. BD*( 1) C 1- C 2 0.01586 0.43272 44. BD*( 1) C 1- H 25 0.00524 0.46549 45. BD*( 1) C 1- H 26 0.01069 0.44956 46. BD*( 1) C 1- H 27 0.01073 0.45027 47. BD*( 1) C 2- C 3 0.01825 0.70043 48. BD*( 2) C 2- C 3 0.07923 0.08055 49. BD*( 1) C 2- C 21 0.02050 0.43261 50. BD*( 1) C 3- C 4 0.01549 0.45305 51. BD*( 1) C 3- H 20 0.01561 0.48322 52. BD*( 1) C 4- C 5 0.01984 0.36842 53. BD*( 1) C 4- H 18 0.01637 0.46946 54. BD*( 1) C 4- H 19 0.01464 0.46072 55. BD*( 1) C 5- C 6 0.02369 0.42556 56. BD*( 1) C 5- H 16 0.01423 0.45130 57. BD*( 1) C 5- H 17 0.01589 0.47459 58. BD*( 1) C 6- C 7 0.01955 0.64738 59. BD*( 2) C 6- C 7 0.09492 0.04811 60. BD*( 1) C 6- C 12 0.01447 0.41375 61. BD*( 1) C 7- C 8 0.05056 0.47321 62. BD*( 1) C 7- H 11 0.01446 0.46359 63. BD*( 1) C 8- O 9 0.00630 0.60134 64. BD*( 2) C 8- O 9 0.13964 0.01779 65. BD*( 1) C 8- H 10 0.06001 0.41788 66. BD*( 1) C 12- H 13 0.00566 0.44748 67. BD*( 1) C 12- H 14 0.00856 0.43352 68. BD*( 1) C 12- H 15 0.00895 0.43165 69. BD*( 1) C 21- H 22 0.00677 0.46753 70. BD*( 1) C 21- H 23 0.01045 0.44755 71. BD*( 1) C 21- H 24 0.01019 0.44655 72. RY ( 1) C 1 0.00261 0.83408 73. RY ( 2) C 1 0.00055 1.74463 74. RY ( 3) C 1 0.00026 0.97555 75. RY ( 4) C 1 0.00004 1.59694 76. RY ( 5) C 1 0.00002 1.32201 77. RY ( 6) C 1 0.00001 2.04669 78. RY ( 7) C 1 0.00000 3.33034 79. RY ( 8) C 1 0.00000 2.32212 80. RY ( 9) C 1 0.00000 1.75087 81. RY (10) C 1 0.00000 1.84167 82. RY ( 1) C 2 0.00402 1.22376 83. RY ( 2) C 2 0.00274 0.91165 84. RY ( 3) C 2 0.00253 0.94338 85. RY ( 4) C 2 0.00035 2.23473 86. RY ( 5) C 2 0.00020 1.90097 87. RY ( 6) C 2 0.00014 2.57114 88. RY ( 7) C 2 0.00007 2.68935 89. RY ( 8) C 2 0.00003 1.83771 90. RY ( 9) C 2 0.00000 1.84577 91. RY (10) C 2 0.00000 2.73577 92. RY ( 1) C 3 0.00456 1.19934 93. RY ( 2) C 3 0.00282 0.83916 94. RY ( 3) C 3 0.00149 0.88954 95. RY ( 4) C 3 0.00031 1.33525 96. RY ( 5) C 3 0.00010 2.47055 97. RY ( 6) C 3 0.00006 1.85001 98. RY ( 7) C 3 0.00003 2.56011 99. RY ( 8) C 3 0.00001 2.10728 100. RY ( 9) C 3 0.00001 3.26367 101. RY (10) C 3 0.00000 2.13873 102. RY ( 1) C 4 0.00480 1.06164 103. RY ( 2) C 4 0.00186 0.96341 104. RY ( 3) C 4 0.00059 1.50031 105. RY ( 4) C 4 0.00042 1.09903 106. RY ( 5) C 4 0.00027 1.88169 107. RY ( 6) C 4 0.00013 2.04703 108. RY ( 7) C 4 0.00005 2.41176 109. RY ( 8) C 4 0.00003 2.07514 110. RY ( 9) C 4 0.00001 2.42369 111. RY (10) C 4 0.00000 3.20882 112. RY ( 1) C 5 0.00516 1.11303 113. RY ( 2) C 5 0.00193 0.88040 114. RY ( 3) C 5 0.00065 1.50329 115. RY ( 4) C 5 0.00039 1.23873 116. RY ( 5) C 5 0.00024 1.98678 117. RY ( 6) C 5 0.00016 2.05060 118. RY ( 7) C 5 0.00005 2.02234 119. RY ( 8) C 5 0.00004 2.21137 120. RY ( 9) C 5 0.00001 2.27507 121. RY (10) C 5 0.00000 3.45087 122. RY ( 1) C 6 0.00485 1.20574 123. RY ( 2) C 6 0.00312 0.91351 124. RY ( 3) C 6 0.00261 0.96977 125. RY ( 4) C 6 0.00052 1.72014 126. RY ( 5) C 6 0.00031 1.99749 127. RY ( 6) C 6 0.00021 2.14847 128. RY ( 7) C 6 0.00011 2.18787 129. RY ( 8) C 6 0.00004 2.05499 130. RY ( 9) C 6 0.00002 3.50697 131. RY (10) C 6 0.00001 2.22206 132. RY ( 1) C 7 0.00521 1.18665 133. RY ( 2) C 7 0.00118 0.90269 134. RY ( 3) C 7 0.00062 0.78138 135. RY ( 4) C 7 0.00042 1.22819 136. RY ( 5) C 7 0.00015 2.19483 137. RY ( 6) C 7 0.00012 1.83449 138. RY ( 7) C 7 0.00005 3.95615 139. RY ( 8) C 7 0.00002 2.19495 140. RY ( 9) C 7 0.00001 1.84328 141. RY (10) C 7 0.00000 2.23235 142. RY ( 1) C 8 0.01236 0.78705 143. RY ( 2) C 8 0.00446 2.00310 144. RY ( 3) C 8 0.00210 1.06069 145. RY ( 4) C 8 0.00146 1.97500 146. RY ( 5) C 8 0.00027 1.48410 147. RY ( 6) C 8 0.00011 3.36574 148. RY ( 7) C 8 0.00005 1.02591 149. RY ( 8) C 8 0.00001 2.19916 150. RY ( 9) C 8 0.00000 1.77887 151. RY (10) C 8 0.00000 2.19612 152. RY ( 1) O 9 0.00290 1.20290 153. RY ( 2) O 9 0.00042 1.04907 154. RY ( 3) O 9 0.00022 1.66127 155. RY ( 4) O 9 0.00007 1.32059 156. RY ( 5) O 9 0.00003 2.91826 157. RY ( 6) O 9 0.00001 2.31904 158. RY ( 7) O 9 0.00000 1.94015 159. RY ( 8) O 9 0.00000 2.11382 160. RY ( 9) O 9 0.00000 2.41461 161. RY (10) O 9 0.00000 2.32149 162. RY ( 1) H 10 0.00373 0.62663 163. RY ( 1) H 11 0.00143 0.61418 164. RY ( 1) C 12 0.00278 0.79902 165. RY ( 2) C 12 0.00045 1.72590 166. RY ( 3) C 12 0.00020 0.93732 167. RY ( 4) C 12 0.00005 1.69273 168. RY ( 5) C 12 0.00002 1.05354 169. RY ( 6) C 12 0.00002 1.99876 170. RY ( 7) C 12 0.00001 2.47528 171. RY ( 8) C 12 0.00001 2.34793 172. RY ( 9) C 12 0.00000 2.51079 173. RY (10) C 12 0.00000 2.07918 174. RY ( 1) H 13 0.00085 0.65891 175. RY ( 1) H 14 0.00099 0.67980 176. RY ( 1) H 15 0.00103 0.66128 177. RY ( 1) H 16 0.00180 0.68174 178. RY ( 1) H 17 0.00216 0.73567 179. RY ( 1) H 18 0.00204 0.71527 180. RY ( 1) H 19 0.00127 0.75877 181. RY ( 1) H 20 0.00146 0.65573 182. RY ( 1) C 21 0.00236 0.85330 183. RY ( 2) C 21 0.00053 1.71335 184. RY ( 3) C 21 0.00032 0.81696 185. RY ( 4) C 21 0.00005 1.58529 186. RY ( 5) C 21 0.00003 1.13870 187. RY ( 6) C 21 0.00001 2.15341 188. RY ( 7) C 21 0.00000 2.53908 189. RY ( 8) C 21 0.00000 1.87757 190. RY ( 9) C 21 0.00000 3.15709 191. RY (10) C 21 0.00000 1.94370 192. RY ( 1) H 22 0.00068 0.72406 193. RY ( 1) H 23 0.00124 0.67189 194. RY ( 1) H 24 0.00121 0.67187 195. RY ( 1) H 25 0.00084 0.67952 196. RY ( 1) H 26 0.00127 0.67411 197. RY ( 1) H 27 0.00129 0.67410 ------------------------------- Total Lewis 83.13934 ( 98.9754%) Valence non-Lewis 0.74674 ( 0.8890%) Rydberg non-Lewis 0.11392 ( 0.1356%) ------------------------------- Total unit 1 84.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 9 2 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 D 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.06613569 1 1 0 64 0 2.000 1.160 2 53/108 0.06170421 55 109 0 127 0 0.218 0.064 3 54/490 0.06121336 26 495 -16 0 0 0.079 0.023 QPNRT(54/490): D(0)=0.06613569; D(w)=0.06121336; dbmax=0.079; dbrms=0.023 Timing(sec): search=18.13; Gram matrix=7.48; minimize=0.13; other=0.47 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 1 1 6. C 0 0 0 0 1 0 2 0 0 0 0 1 0 0 0 0 0 7. C 0 0 0 0 0 2 0 1 0 0 1 0 0 0 0 0 0 8. C 0 0 0 0 0 0 1 0 2 1 0 0 0 0 0 0 0 9. O 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 12. C 0 0 0 0 0 1 0 0 0 0 0 0 1 1 1 0 0 13. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 16. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 17. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 18. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 24 25 26 27 ---- --- --- --- --- --- --- --- --- --- --- 1. C 0 0 0 0 0 0 0 1 1 1 2. C 0 0 0 1 0 0 0 0 0 0 3. C 0 0 1 0 0 0 0 0 0 0 4. C 1 1 0 0 0 0 0 0 0 0 5. C 0 0 0 0 0 0 0 0 0 0 6. C 0 0 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 0 0 0 0 9. O 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 0 12. C 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 17. H 0 0 0 0 0 0 0 0 0 0 18. H 0 0 0 0 0 0 0 0 0 0 19. H 0 0 0 0 0 0 0 0 0 0 20. H 0 0 0 0 0 0 0 0 0 0 21. C 0 0 0 0 1 1 1 0 0 0 22. H 0 0 0 1 0 0 0 0 0 0 23. H 0 0 0 1 0 0 0 0 0 0 24. H 0 0 0 1 0 0 0 0 0 0 25. H 0 0 0 0 0 0 0 0 0 0 26. H 0 0 0 0 0 0 0 0 0 0 27. H 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 19.28 2 6.07 ( C 7- C 8), C 8- O 9, C 7, ( O 9) 3 5.09 ( C 6- C 7), C 6- C 12, C 7- C 8, ( C 8- O 9), ( C 12- H 15), O 9 4 5.00 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- O 9), O 9 5 4.70 ( C 6- C 7), C 6- C 12, C 7- C 8, ( C 8- O 9), ( C 12- H 14), O 9 6 4.58 ( C 6- C 7), C 7- C 8, ( C 8- O 9), C 6 7 3.40 C 8- O 9, ( C 8- H 10), ( O 9), H 10 8 2.75 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 9 2.32 C 4- C 5, ( C 4- H 18), ( C 5- H 16), H 18 10 1.94 ( C 5- C 6), C 6- C 7, ( C 7- H 11), C 5 11 1.79 C 4- C 5, ( C 4- H 19), ( C 5- H 17), H 17 12 1.78 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 13 1.78 C 4- C 5, ( C 4- H 18), ( C 5- H 16), H 16 14 1.77 C 7- H 10, ( C 7- H 11), C 8- O 9, ( C 8- H 10), ( O 9), H 11 15 1.72 ( C 2- C 3), C 3- C 4, ( C 4- H 18), C 2 16 1.57 C 1- C 2, ( C 1- H 26), ( C 2- C 3), C 3 17 1.57 ( C 2- C 3), C 2- C 21, ( C 21- H 24), C 3 18 1.54 ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- C 7), C 7- C 8, ( C 8- O 9), C 6, O 9 19 1.54 ( C 2- C 3), C 2- C 21, ( C 21- H 23), C 3 20 1.49 C 1- C 2, ( C 1- H 27), ( C 2- C 3), C 3 21 1.48 C 4- C 5, ( C 4- H 19), ( C 5- H 17), H 19 22 1.47 ( C 6- C 7), C 7- C 8, ( C 8- H 10), C 6, ( O 9), H 10 23 1.46 C 3- C 4, ( C 3- H 20), ( C 4- H 19), H 20 24 1.39 C 2- C 3, ( C 2- C 21), ( C 3- H 20), C 21 25 1.36 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 26 1.35 C 6- C 7, ( C 6- C 12), ( C 7- C 8), C 8 27 1.35 C 3- C 4, ( C 3- H 20), ( C 4- H 19), H 19 28 1.34 ( C 6- C 7), ( C 6- C 12), C 8- O 9, ( C 8- H 10), C 6, ( O 9), H 10, C 12 29 1.17 C 6- C 7, ( C 6- C 12), ( C 7- C 8), C 8- O 9, ( C 8- H 10), C 8, ( O 9), H 10 30 1.11 C 1- C 2, ( C 1- H 26), ( C 2- C 3), H 26 31 1.07 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 32 1.06 C 1- C 2, ( C 1- H 27), ( C 2- C 3), H 27 33 1.06 ( C 5- C 6), C 6- C 12, ( C 12- H 13), H 13 34 1.05 ( C 2- C 3), C 2- C 21, ( C 21- H 24), H 24 35 1.04 ( C 2- C 3), C 2- C 21, ( C 21- H 23), H 23 36 0.99 ( C 2- C 3), ( C 2- C 21), C 2, C 21 37 0.98 ( C 1- C 2), C 2- C 21, ( C 21- H 22), H 22 38 0.90 C 2- C 3, ( C 2- C 21), ( C 3- H 20), H 20 39 0.82 C 1- C 2, ( C 1- H 25), ( C 2- C 21), H 25 40 0.80 ( C 2- C 3), ( C 3- C 4), C 3, C 4 41 0.58 ( C 6- C 7), C 6- C 12, ( C 12- H 15), H 15 42 0.58 ( C 1- C 2), C 2- C 21, ( C 21- H 22), C 1 43 0.56 ( C 2- C 3), ( C 2- C 21), C 2, C 3 44 0.51 ( C 1- C 2), ( C 2- C 3), C 2, C 3 45 0.48 ( C 1- C 2), ( C 2- C 3), C 1, C 2 46 0.47 C 5- C 6, ( C 5- H 17), ( C 6- C 7), C 7- C 8, ( C 8- O 9), O 9 47 0.41 C 1- C 2, ( C 1- H 25), ( C 2- C 21), C 21 48 0.39 ( C 5- C 6), C 6- C 12, ( C 12- H 13), C 5 49 0.38 ( C 6- C 7), C 6- C 12, ( C 12- H 14), H 14 50 0.34 ( C 5- C 6), C 6- C 7, ( C 7- H 11), H 11 51 0.24 ( C 2- C 3), ( C 3- C 4), C 2, C 3 others 0.11 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0284 1.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0107 0.0726 1.8666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9660 --- 1.8189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0447 --- 0.0477 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.8666 0.0827 1.0184 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.8189 --- 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0477 --- 0.0315 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0184 0.0323 0.9981 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9869 --- 0.9710 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0315 --- 0.0270 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.9981 0.0233 1.0160 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9710 --- 0.9680 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0270 --- 0.0481 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.0160 0.0896 1.7825 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9680 --- 1.6420 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0481 --- 0.1404 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.7825 0.0610 1.1426 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.6420 --- 0.9995 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1404 --- 0.1431 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1426 0.0252 1.9239 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 --- 1.2339 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1431 --- 0.6900 9. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9239 2.0156 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2339 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6900 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0177 0.9083 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.7449 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0176 0.1633 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9596 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7361 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2235 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0828 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9834 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0994 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.9590 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7284 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2306 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.9618 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6981 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2637 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.9418 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6965 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2453 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 0.9391 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7252 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2140 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.9489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. C t 0.0000 1.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.9877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.9732 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H t 0.9745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9418 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6965 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2453 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9590 0.9618 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7284 0.6981 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2306 0.2637 0.0000 6. C t 0.0000 0.0000 1.0828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0177 0.9596 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0001 0.7361 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0176 0.2235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.9083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0142 0.9855 0.9491 0.9432 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.7461 0.7163 0.7095 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.2394 0.2328 0.2337 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9855 0.0106 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7461 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2394 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.9491 0.0000 0.0038 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7163 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2328 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9432 0.0000 0.0000 0.0058 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7095 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2337 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0179 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0232 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9877 0.9732 0.9745 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7523 0.7443 0.7443 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2353 0.2289 0.2302 2. C t 0.0000 0.0000 1.0167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0468 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.9489 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.9391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. C t 0.0000 0.0000 0.0280 0.9845 0.9742 0.9738 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.7544 0.7410 0.7422 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.2301 0.2332 0.2316 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.9845 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7544 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2301 --- 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.9742 0.0000 0.0104 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7410 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2332 0.0000 --- 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.9738 0.0000 0.0000 0.0105 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7422 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2316 0.0000 0.0000 --- 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0106 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9460 3.2069 0.7391 7.9488 2. C 3.8940 3.7548 0.1392 7.9331 3. C 3.8339 3.5395 0.2945 7.8333 4. C 3.8974 3.3796 0.5178 7.8594 5. C 3.9349 3.3655 0.5694 7.9165 6. C 3.8813 3.5934 0.2878 7.9417 7. C 3.9023 3.3777 0.5246 7.9266 8. C 3.9748 2.9783 0.9965 8.0000 9. O 1.9239 1.2339 0.6900 7.8791 10. H 0.9259 0.7450 0.1809 2.0000 11. H 0.9596 0.7361 0.2235 1.9612 12. C 3.9606 3.1553 0.8053 7.9496 13. H 0.9855 0.7461 0.2394 1.9921 14. H 0.9491 0.7163 0.2328 1.9060 15. H 0.9432 0.7095 0.2337 1.8982 16. H 0.9590 0.7284 0.2306 1.9535 17. H 0.9618 0.6981 0.2637 1.9595 18. H 0.9418 0.6965 0.2453 1.9301 19. H 0.9391 0.7252 0.2140 1.9348 20. H 0.9489 0.7336 0.2153 1.9452 21. C 3.9491 3.2075 0.7417 7.9542 22. H 0.9845 0.7544 0.2301 1.9885 23. H 0.9742 0.7410 0.2332 1.9693 24. H 0.9738 0.7422 0.2316 1.9687 25. H 0.9877 0.7523 0.2353 1.9918 26. H 0.9732 0.7443 0.2289 1.9686 27. H 0.9745 0.7443 0.2302 1.9702 $NRTSTR STR ! Wgt=19.28%; rhoNL=0.86066; D(0)=0.06614 LONE 9 2 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 D 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=6.07%; rhoNL=1.82756; D(0)=0.09634 LONE 7 1 9 1 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 D 6 7 S 6 12 S 7 11 T 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=5.09%; rhoNL=2.64283; D(0)=0.11585 LONE 9 3 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 S 6 7 D 6 12 D 7 8 S 7 11 S 8 9 S 8 10 S 12 13 S 12 14 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=5.00%; rhoNL=2.81226; D(0)=0.11950 LONE 9 3 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 S 3 4 S 3 20 S 4 18 S 4 19 D 5 6 S 5 16 S 5 17 S 6 7 S 6 12 D 7 8 S 7 11 S 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=4.70%; rhoNL=2.65148; D(0)=0.11604 LONE 9 3 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 S 6 7 D 6 12 D 7 8 S 7 11 S 8 9 S 8 10 S 12 13 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=4.58%; rhoNL=2.48486; D(0)=0.11233 LONE 6 1 9 2 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 S 6 7 S 6 12 D 7 8 S 7 11 S 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=3.40%; rhoNL=1.95098; D(0)=0.09954 LONE 9 1 10 1 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 D 6 7 S 6 12 S 7 8 S 7 11 T 8 9 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=2.75%; rhoNL=2.61383; D(0)=0.11521 LONE 2 1 9 2 END BOND S 1 2 S 1 25 S 1 26 S 1 27 S 2 3 S 2 21 D 3 4 S 3 20 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 D 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=2.32%; rhoNL=2.73565; D(0)=0.11786 LONE 9 2 18 1 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 S 3 4 S 3 20 D 4 5 S 4 19 S 5 6 S 5 17 D 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.94%; rhoNL=2.56806; D(0)=0.11420 LONE 5 1 9 2 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 16 S 5 17 T 6 7 S 6 12 S 7 8 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.79%; rhoNL=2.75167; D(0)=0.11821 LONE 9 2 17 1 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 S 3 4 S 3 20 D 4 5 S 4 18 S 5 6 S 5 16 D 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.78%; rhoNL=2.74082; D(0)=0.11797 LONE 1 1 9 2 END BOND S 1 25 S 1 26 S 1 27 T 2 3 S 2 21 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 D 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.78%; rhoNL=2.71470; D(0)=0.11741 LONE 9 2 16 1 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 S 3 4 S 3 20 D 4 5 S 4 19 S 5 6 S 5 17 D 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.77%; rhoNL=2.79263; D(0)=0.11908 LONE 9 1 11 1 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 D 6 7 S 6 12 S 7 8 S 7 10 T 8 9 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.72%; rhoNL=2.46788; D(0)=0.11195 LONE 2 1 9 2 END BOND S 1 2 S 1 25 S 1 26 S 1 27 S 2 3 S 2 21 D 3 4 S 3 20 S 4 5 S 4 19 S 5 6 S 5 16 S 5 17 D 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.57%; rhoNL=2.45348; D(0)=0.11162 LONE 3 1 9 2 END BOND D 1 2 S 1 25 S 1 27 S 2 3 S 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 D 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.57%; rhoNL=2.45182; D(0)=0.11158 LONE 3 1 9 2 END BOND S 1 2 S 1 25 S 1 26 S 1 27 S 2 3 D 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 D 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 END END STR ! Wgt=1.54%; rhoNL=4.33804; D(0)=0.14841 LONE 6 1 9 3 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 S 3 20 D 4 5 S 4 18 S 4 19 S 5 16 S 5 17 S 6 7 S 6 12 D 7 8 S 7 11 S 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.54%; rhoNL=2.45082; D(0)=0.11156 LONE 3 1 9 2 END BOND S 1 2 S 1 25 S 1 26 S 1 27 S 2 3 D 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 D 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 24 END END STR ! Wgt=1.49%; rhoNL=2.45409; D(0)=0.11163 LONE 3 1 9 2 END BOND D 1 2 S 1 25 S 1 26 S 2 3 S 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 D 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.48%; rhoNL=2.70389; D(0)=0.11718 LONE 9 2 19 1 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 S 3 4 S 3 20 D 4 5 S 4 18 S 5 6 S 5 16 D 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.47%; rhoNL=3.64633; D(0)=0.13607 LONE 6 1 9 1 10 1 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 S 6 7 S 6 12 D 7 8 S 7 11 D 8 9 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.46%; rhoNL=2.72691; D(0)=0.11767 LONE 9 2 20 1 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 D 3 4 S 4 5 S 4 18 S 5 6 S 5 16 S 5 17 D 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.39%; rhoNL=2.55302; D(0)=0.11386 LONE 9 2 21 1 END BOND S 1 2 S 1 25 S 1 26 S 1 27 T 2 3 S 3 4 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 D 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.36%; rhoNL=2.57668; D(0)=0.11439 LONE 4 1 9 2 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 S 3 4 S 3 20 S 4 18 S 4 19 D 5 6 S 5 16 S 5 17 S 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.35%; rhoNL=2.72752; D(0)=0.11769 LONE 8 1 9 2 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 T 6 7 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.35%; rhoNL=2.72610; D(0)=0.11766 LONE 9 2 19 1 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 D 3 4 S 4 5 S 4 18 S 5 6 S 5 16 S 5 17 D 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.34%; rhoNL=3.85830; D(0)=0.13997 LONE 6 1 9 1 10 1 12 1 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 S 6 7 S 7 8 S 7 11 T 8 9 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.17%; rhoNL=3.69312; D(0)=0.13694 LONE 8 1 9 1 10 1 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 T 6 7 S 7 11 T 8 9 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.11%; rhoNL=2.71754; D(0)=0.11747 LONE 9 2 26 1 END BOND D 1 2 S 1 25 S 1 27 S 2 3 S 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 D 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.07%; rhoNL=2.72555; D(0)=0.11765 LONE 4 1 9 2 END BOND S 1 25 S 1 26 S 1 27 T 2 3 S 2 21 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 D 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.06%; rhoNL=2.71911; D(0)=0.11751 LONE 9 2 27 1 END BOND D 1 2 S 1 25 S 1 26 S 2 3 S 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 D 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.06%; rhoNL=2.79942; D(0)=0.11923 LONE 9 2 13 1 END BOND S 1 2 S 1 25 S 1 26 S 1 27 D 2 3 S 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 16 S 5 17 D 6 7 D 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 14 S 12 15 S 21 22 S 21 23 S 21 24 END END STR ! Wgt=1.05%; rhoNL=2.71906; D(0)=0.11751 LONE 9 2 24 1 END BOND S 1 2 S 1 25 S 1 26 S 1 27 S 2 3 D 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 D 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 23 END END STR ! Wgt=1.04%; rhoNL=2.71948; D(0)=0.11751 LONE 9 2 23 1 END BOND S 1 2 S 1 25 S 1 26 S 1 27 S 2 3 D 2 21 S 3 4 S 3 20 S 4 5 S 4 18 S 4 19 S 5 6 S 5 16 S 5 17 D 6 7 S 6 12 S 7 8 S 7 11 D 8 9 S 8 10 S 12 13 S 12 14 S 12 15 S 21 22 S 21 24 END END $END NBO analysis completed in 27.53 CPU seconds (28 wall seconds) Maximum scratch memory used by NBO was 56591825 words (431.76 MB) Maximum scratch memory used by G16NBO was 68139 words (0.52 MB) Opening RunExU unformatted file "/scratch/webmo-13362/513793/Gau-18594.EUF" Read unf file /scratch/webmo-13362/513793/Gau-18594.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title Neral C10H16O NAtoms= 27 NBasis= 197 NBsUse= 197 ICharg= 0 Multip= 1 NE= 84 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 27 LenBuf= 4000 NRI=1 N= 27 Recovered energy= -465.890716966 dipole= 0.078464184742 1.180499766996 0.015665688863 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-10\SP\RB3LYP\6-31G(d)\C10H16O1\ZDANOVSKAIA\23-Aug-2 020\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\Neral C10H16O\\0,1\C\C,1,1.510938302\C,2,1.342229151,1,120.644003 4\C,3,1.504065639,2,128.7661985,1,-179.9283391,0\C,4,1.555360027,3,111 .5677515,2,115.4858259,0\C,5,1.509592164,4,112.1749913,3,-179.9649231, 0\C,6,1.354871662,5,124.0443845,4,-85.37428595,0\C,7,1.467533297,6,126 .4724119,5,-1.97412231,0\O,8,1.22326809,7,126.7727377,6,7.63678483,0\H ,8,1.112827177,7,113.7418914,6,-172.3264965,0\H,7,1.089413319,6,118.76 48417,5,-179.9321409,0\C,6,1.505452438,5,115.783642,4,93.84750554,0\H, 12,1.093779468,6,112.5855973,5,-175.2080796,0\H,12,1.098528512,6,110.5 137864,5,-53.71226924,0\H,12,1.098669201,6,110.3384501,5,63.4451501,0\ H,5,1.097209826,4,108.6262827,3,-58.95997293,0\H,5,1.092703261,4,107.9 659983,3,58.46619939,0\H,4,1.096640759,3,109.2469478,2,-125.9349827,0\ H,4,1.095393581,3,111.6337518,2,-7.63494569,0\H,3,1.091434769,2,117.37 1789,1,-0.53096945,0\C,2,1.509661029,1,114.3072045,3,179.6902689,0\H,2 1,1.092550922,2,113.4513156,1,179.4824896,0\H,21,1.09906811,2,110.6783 955,1,-59.2844682,0\H,21,1.099080192,2,110.5932405,1,58.22271231,0\H,1 ,1.094429322,2,111.9086954,3,0.34596129,0\H,1,1.099416728,2,111.143100 7,3,121.2680465,0\H,1,1.099354036,2,111.1368071,3,-120.5042462,0\\Vers ion=ES64L-G16RevC.01\State=1-A\HF=-465.890717\RMSD=9.534e-09\Dipole=-0 .8280471,-0.5188261,0.6671875\Quadrupole=-3.3677276,-1.2254214,4.59314 9,-1.2080086,2.561838,-0.8948659\PG=C01 [X(C10H16O1)]\\@ The archive entry for this job was punched. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 9 minutes 25.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 49.7 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 23 16:59:47 2020.