Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610679/Gau-553.inp" -scrdir="/scratch/webmo-5066/610679/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 554. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----- C9H14 ----- 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 C 8 B8 7 A7 6 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 8 B11 7 A10 6 D9 0 H 7 B12 8 A11 9 D10 0 H 6 B13 5 A12 4 D11 0 H 6 B14 5 A13 4 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 H 2 B20 3 A19 4 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.50259 B2 1.34222 B3 1.51295 B4 1.54397 B5 1.54361 B6 1.51443 B7 1.34389 B8 1.50409 B9 1.11569 B10 1.11325 B11 1.10442 B12 1.10509 B13 1.11365 B14 1.11712 B15 1.11738 B16 1.11224 B17 1.11449 B18 1.11682 B19 1.10459 B20 1.10384 B21 1.11532 B22 1.1108 A1 124.03413 A2 126.54708 A3 117.20912 A4 116.10373 A5 119.39008 A6 129.27222 A7 126.53313 A8 109.85608 A9 107.74328 A10 117.80701 A11 115.92777 A12 111.98902 A13 106.84129 A14 105.94246 A15 111.93537 A16 109.04134 A17 105.56022 A18 117.1794 A19 119.20199 A20 110.6591 A21 108.52238 D1 2.53885 D2 -57.02915 D3 105.39307 D4 -118.19703 D5 40.3327 D6 -1.139 D7 176.08838 D8 -70.78543 D9 179.08412 D10 -178.33185 D11 10.60928 D12 123.07785 D13 -137.14286 D14 -26.29275 D15 71.18374 D16 -177.16366 D17 -178.44443 D18 178.98014 D19 -148.45649 D20 -34.13417 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 1.502595 3 6 0 1.112304 0.000000 2.253818 4 6 0 2.538525 0.053841 1.751794 5 6 0 2.983889 -1.052171 0.770857 6 6 0 3.124076 -0.632301 -0.707919 7 6 0 2.251584 -1.293738 -1.754229 8 6 0 0.952884 -1.632939 -1.688138 9 6 0 0.038140 -1.448202 -0.508564 10 1 0 -0.997903 -1.760927 -0.779817 11 1 0 0.348437 -2.172255 0.278063 12 1 0 0.495969 -2.098420 -2.579379 13 1 0 2.751857 -1.483190 -2.721212 14 1 0 3.062957 0.472348 -0.835334 15 1 0 4.172028 -0.869408 -1.013738 16 1 0 4.004327 -1.363924 1.102587 17 1 0 2.394230 -1.986061 0.902136 18 1 0 2.743477 1.071971 1.347452 19 1 0 3.179869 -0.017028 2.663348 20 1 0 0.980671 -0.026675 3.350213 21 1 0 -0.984549 -0.059809 1.998132 22 1 0 -0.889398 0.545953 -0.393491 23 1 0 0.871810 0.591018 -0.352873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502595 0.000000 3 C 2.513347 1.342221 0.000000 4 C 3.084767 2.551295 1.512955 0.000000 5 C 3.256513 3.247475 2.609418 1.543971 0.000000 6 C 3.265089 3.878921 3.635783 2.619895 1.543607 7 C 3.133801 4.165368 4.363044 3.767028 2.640205 8 C 2.534618 3.708807 4.269768 4.146398 3.241748 9 C 1.535377 2.478609 3.298768 3.690159 3.235922 10 H 2.169053 3.050586 4.093504 4.712617 4.331465 11 H 2.217525 2.517852 3.034105 3.453096 2.905691 12 H 3.361926 4.616477 5.305000 5.250078 4.302147 13 H 4.144582 5.254818 5.444162 4.734528 3.526211 14 H 3.209767 3.882104 3.683886 2.672715 2.215910 15 H 4.380565 4.949103 4.560120 3.341988 2.151710 16 H 4.371570 4.249110 3.398444 2.140118 1.117376 17 H 3.238924 3.168174 2.723016 2.214484 1.112242 18 H 3.239046 2.949552 2.152056 1.114489 2.214099 19 H 4.147925 3.385145 2.107802 1.116815 2.165975 20 H 3.490896 2.091918 1.104592 2.233458 3.423098 21 H 2.228328 1.103844 2.113231 3.533504 4.270771 22 H 1.115316 2.164310 3.363499 4.073706 4.348800 23 H 1.110799 2.133569 2.683650 2.737904 2.902364 6 7 8 9 10 6 C 0.000000 7 C 1.514432 0.000000 8 C 2.583831 1.343893 0.000000 9 C 3.198193 2.544577 1.504087 0.000000 10 H 4.274304 3.424457 2.155689 1.115688 0.000000 11 H 3.323822 2.919583 2.126538 1.113246 1.760946 12 H 3.543842 2.100136 1.104425 2.218257 2.363044 13 H 2.217184 1.105089 2.079897 3.501613 4.231649 14 H 1.113651 2.149826 3.100309 3.597889 4.634780 15 H 1.117116 2.101544 3.376490 4.204668 5.251449 16 H 2.141973 3.352377 4.143890 4.281770 5.359418 17 H 2.226571 2.748806 2.985246 2.798308 3.792917 18 H 2.697026 3.931789 4.442699 4.137018 5.152525 19 H 3.427407 4.691128 5.148404 4.688256 5.687737 20 H 4.629191 5.410730 5.288274 4.218918 4.896891 21 H 4.952905 5.106403 4.451626 3.042541 3.257450 22 H 4.194655 3.886109 3.133319 2.202323 2.341521 23 H 2.587522 2.723946 2.595283 2.208544 3.034758 11 12 13 14 15 11 H 0.000000 12 H 2.862200 0.000000 13 H 3.904726 2.342575 0.000000 14 H 3.949961 4.029884 2.734492 0.000000 15 H 4.240991 4.180325 2.304145 1.749907 0.000000 16 H 3.833898 5.138574 4.025462 2.830832 2.179794 17 H 2.146953 3.966985 3.675517 3.083792 2.842191 18 H 4.171907 5.524733 4.804471 2.286082 3.374156 19 H 4.283876 6.246735 5.596991 3.534676 3.902805 20 H 3.800177 6.299772 6.490049 4.701462 5.471657 21 H 3.032807 5.225081 6.185382 4.969309 6.026367 22 H 3.061352 3.700008 4.774353 3.977657 5.292069 23 H 2.882304 3.511647 3.666871 2.246770 3.668927 16 17 18 19 20 16 H 0.000000 17 H 1.737713 0.000000 18 H 2.753776 3.109958 0.000000 19 H 2.220322 2.756117 1.762934 0.000000 20 H 3.997819 3.439539 2.885404 2.303986 0.000000 21 H 5.233699 4.040768 3.949999 4.217431 2.385647 22 H 5.462091 4.344188 4.062680 5.120562 4.223788 23 H 3.968983 3.245635 2.574016 3.846355 3.755828 21 22 23 21 H 0.000000 22 H 2.468980 0.000000 23 H 3.065432 1.762253 0.000000 Stoichiometry C9H14 Framework group C1[X(C9H14)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267856 -1.463665 0.656630 2 6 0 1.651902 -1.265806 0.106124 3 6 0 2.195294 -0.064781 -0.146501 4 6 0 1.562075 1.283886 0.116490 5 6 0 0.194591 1.562578 -0.543938 6 6 0 -1.032700 1.519446 0.391273 7 6 0 -2.121806 0.497190 0.141581 8 6 0 -2.011512 -0.791151 -0.224561 9 6 0 -0.735268 -1.536602 -0.503458 10 1 0 -0.961102 -2.608315 -0.716041 11 1 0 -0.316924 -1.147449 -1.458897 12 1 0 -2.941631 -1.375300 -0.340333 13 1 0 -3.148597 0.859821 0.329784 14 1 0 -0.737943 1.475489 1.464308 15 1 0 -1.541066 2.510356 0.304041 16 1 0 0.249851 2.607922 -0.934748 17 1 0 0.052758 0.967392 -1.472765 18 1 0 1.534577 1.464482 1.215906 19 1 0 2.290135 2.037240 -0.270371 20 1 0 3.213016 -0.051642 -0.575677 21 1 0 2.217973 -2.177885 -0.151068 22 1 0 0.223849 -2.380225 1.290594 23 1 0 0.042508 -0.628454 1.353420 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1633808 1.5915630 1.0233447 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 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 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 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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 163 symmetry adapted cartesian basis functions of A symmetry. There are 163 symmetry adapted basis functions of A symmetry. 163 basis functions, 308 primitive gaussians, 163 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 448.2498720794 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 163 RedAO= T EigKep= 2.92D-03 NBF= 163 NBsUse= 163 1.00D-06 EigRej= -1.00D+00 NBFU= 163 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=91538370. 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) = -351.322186505 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0107 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18696 -10.18524 -10.18478 -10.18235 -10.18118 Alpha occ. eigenvalues -- -10.17751 -10.17585 -10.17503 -10.17421 -0.81871 Alpha occ. eigenvalues -- -0.77550 -0.77358 -0.69206 -0.68871 -0.60701 Alpha occ. eigenvalues -- -0.59370 -0.51479 -0.51285 -0.48804 -0.45451 Alpha occ. eigenvalues -- -0.42624 -0.42234 -0.41140 -0.40967 -0.38598 Alpha occ. eigenvalues -- -0.37151 -0.35729 -0.35046 -0.33412 -0.32449 Alpha occ. eigenvalues -- -0.30659 -0.29641 -0.23349 -0.22863 Alpha virt. eigenvalues -- 0.01635 0.03656 0.07023 0.09648 0.10696 Alpha virt. eigenvalues -- 0.11513 0.12652 0.15424 0.15626 0.16900 Alpha virt. eigenvalues -- 0.18720 0.19108 0.20620 0.20734 0.21531 Alpha virt. eigenvalues -- 0.23120 0.23934 0.25582 0.26655 0.29417 Alpha virt. eigenvalues -- 0.30978 0.34797 0.36401 0.41312 0.43011 Alpha virt. eigenvalues -- 0.48188 0.52146 0.52479 0.54629 0.55189 Alpha virt. eigenvalues -- 0.57729 0.59770 0.60436 0.61216 0.62554 Alpha virt. eigenvalues -- 0.62811 0.64979 0.66565 0.68986 0.70119 Alpha virt. eigenvalues -- 0.71718 0.73647 0.74789 0.75854 0.77508 Alpha virt. eigenvalues -- 0.79433 0.82398 0.84303 0.84482 0.85927 Alpha virt. eigenvalues -- 0.86850 0.87219 0.88101 0.88985 0.89662 Alpha virt. eigenvalues -- 0.90184 0.91409 0.92294 0.94877 0.96235 Alpha virt. eigenvalues -- 0.97016 0.98294 0.99414 1.02506 1.09126 Alpha virt. eigenvalues -- 1.13831 1.17084 1.18312 1.21721 1.26471 Alpha virt. eigenvalues -- 1.28283 1.41959 1.43896 1.46452 1.48023 Alpha virt. eigenvalues -- 1.50672 1.58492 1.60385 1.65030 1.68055 Alpha virt. eigenvalues -- 1.70461 1.74103 1.76824 1.78551 1.79751 Alpha virt. eigenvalues -- 1.84306 1.87421 1.89114 1.93532 1.95008 Alpha virt. eigenvalues -- 1.95520 1.98747 2.01280 2.02377 2.06567 Alpha virt. eigenvalues -- 2.09695 2.13512 2.16248 2.18159 2.21440 Alpha virt. eigenvalues -- 2.27838 2.29151 2.32097 2.35219 2.39136 Alpha virt. eigenvalues -- 2.41705 2.42938 2.46318 2.46938 2.50843 Alpha virt. eigenvalues -- 2.53289 2.56919 2.62955 2.64646 2.71268 Alpha virt. eigenvalues -- 2.72257 2.82051 2.86157 2.99231 3.02729 Alpha virt. eigenvalues -- 4.08172 4.14264 4.20988 4.25446 4.32712 Alpha virt. eigenvalues -- 4.47004 4.49984 4.56117 4.59811 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18696 -10.18524 -10.18478 -10.18235 -10.18118 1 1 C 1S -0.00043 -0.00096 -0.00050 0.08732 0.98903 2 2S -0.00012 -0.00032 -0.00007 0.00414 0.05011 3 2PX 0.00004 -0.00004 0.00008 -0.00002 0.00006 4 2PY -0.00013 -0.00014 -0.00006 0.00000 0.00004 5 2PZ 0.00008 0.00005 0.00005 0.00007 -0.00014 6 3S 0.00039 0.00224 0.00016 0.00287 -0.02136 7 3PX 0.00007 0.00063 0.00017 -0.00202 -0.00065 8 3PY 0.00063 0.00075 0.00022 -0.00009 -0.00045 9 3PZ -0.00057 -0.00091 0.00022 -0.00142 0.00177 10 4XX -0.00004 -0.00004 -0.00003 -0.00105 -0.00887 11 4YY -0.00008 -0.00014 -0.00004 -0.00089 -0.00871 12 4ZZ -0.00004 -0.00007 -0.00006 -0.00112 -0.00883 13 4XY 0.00002 0.00000 0.00003 -0.00004 -0.00001 14 4XZ 0.00000 -0.00002 -0.00001 -0.00016 0.00001 15 4YZ 0.00002 0.00001 0.00003 -0.00005 -0.00001 16 2 C 1S 0.00004 0.00019 -0.00010 0.00086 0.01990 17 2S 0.00007 -0.00004 0.00010 -0.00030 0.00087 18 2PX -0.00000 0.00005 0.00000 0.00014 0.00011 19 2PY 0.00009 -0.00011 0.00001 -0.00005 -0.00001 20 2PZ 0.00001 -0.00000 0.00005 -0.00005 -0.00009 21 3S -0.00036 -0.00060 -0.00070 0.00196 0.00361 22 3PX 0.00022 0.00150 0.00024 -0.00069 -0.00327 23 3PY -0.00049 0.00015 -0.00049 0.00066 -0.00089 24 3PZ -0.00002 -0.00052 -0.00024 0.00029 0.00128 25 4XX -0.00002 -0.00002 0.00000 -0.00010 -0.00048 26 4YY 0.00002 0.00001 0.00000 -0.00016 -0.00022 27 4ZZ 0.00006 -0.00005 0.00003 -0.00013 -0.00035 28 4XY -0.00000 0.00007 0.00003 0.00001 -0.00010 29 4XZ 0.00001 -0.00004 0.00000 0.00004 0.00010 30 4YZ 0.00001 -0.00003 -0.00001 -0.00001 0.00004 31 3 C 1S 0.00004 0.01079 -0.00293 0.00013 0.00090 32 2S 0.00005 0.00024 -0.00030 0.00012 -0.00014 33 2PX -0.00008 0.00010 0.00012 -0.00003 0.00012 34 2PY -0.00003 -0.00016 -0.00008 0.00004 0.00006 35 2PZ 0.00003 -0.00004 -0.00004 -0.00000 -0.00005 36 3S -0.00006 0.00502 0.00006 -0.00093 0.00075 37 3PX 0.00047 -0.00184 -0.00035 0.00056 -0.00011 38 3PY -0.00016 0.00337 -0.00023 0.00022 -0.00140 39 3PZ -0.00017 0.00053 0.00041 -0.00015 0.00006 40 4XX 0.00001 -0.00023 -0.00002 0.00001 -0.00003 41 4YY 0.00001 -0.00050 0.00004 0.00006 0.00005 42 4ZZ 0.00005 -0.00029 -0.00007 0.00006 -0.00012 43 4XY 0.00001 0.00009 -0.00002 -0.00002 0.00002 44 4XZ 0.00001 -0.00001 0.00004 -0.00001 -0.00004 45 4YZ 0.00001 -0.00008 0.00006 -0.00000 -0.00001 46 4 C 1S -0.00017 0.96973 -0.21383 -0.00038 0.00075 47 2S -0.00027 0.04892 -0.01110 0.00010 -0.00010 48 2PX 0.00015 0.00001 0.00003 0.00003 0.00007 49 2PY 0.00002 -0.00010 0.00002 -0.00006 0.00007 50 2PZ -0.00000 -0.00003 0.00006 0.00003 -0.00001 51 3S 0.00145 -0.01944 0.00925 -0.00065 0.00116 52 3PX -0.00052 -0.00037 -0.00241 0.00036 0.00016 53 3PY -0.00027 0.00176 0.00084 0.00022 -0.00034 54 3PZ -0.00007 0.00088 -0.00106 -0.00000 -0.00008 55 4XX -0.00012 -0.00872 0.00158 -0.00000 -0.00009 56 4YY -0.00014 -0.00872 0.00173 0.00006 -0.00010 57 4ZZ -0.00008 -0.00862 0.00167 0.00006 -0.00011 58 4XY -0.00001 0.00005 0.00006 -0.00003 -0.00004 59 4XZ 0.00000 -0.00010 -0.00014 -0.00001 0.00001 60 4YZ -0.00001 -0.00003 0.00005 -0.00003 0.00001 61 5 C 1S 0.04457 0.21338 0.96889 0.00173 0.00051 62 2S 0.00194 0.01048 0.04897 -0.00016 -0.00002 63 2PX 0.00004 -0.00002 0.00003 0.00003 0.00000 64 2PY -0.00001 0.00001 0.00004 0.00020 0.00011 65 2PZ -0.00003 -0.00000 0.00013 -0.00002 -0.00007 66 3S 0.00394 0.00012 -0.02136 0.00149 0.00011 67 3PX -0.00233 0.00233 -0.00070 -0.00001 -0.00017 68 3PY -0.00012 -0.00065 -0.00016 -0.00100 -0.00034 69 3PZ 0.00077 0.00007 -0.00175 0.00024 0.00018 70 4XX -0.00073 -0.00230 -0.00858 -0.00013 -0.00005 71 4YY -0.00053 -0.00201 -0.00849 -0.00019 -0.00010 72 4ZZ -0.00068 -0.00210 -0.00856 -0.00011 -0.00005 73 4XY 0.00004 0.00001 0.00002 -0.00002 0.00001 74 4XZ 0.00017 -0.00013 0.00003 0.00000 -0.00000 75 4YZ -0.00001 0.00004 0.00004 0.00003 0.00001 76 6 C 1S 0.99200 -0.00961 -0.04379 0.00033 0.00032 77 2S 0.05008 -0.00081 -0.00246 -0.00000 -0.00004 78 2PX -0.00006 -0.00017 -0.00002 -0.00005 -0.00006 79 2PY -0.00005 0.00003 -0.00002 0.00005 0.00001 80 2PZ -0.00003 0.00006 0.00005 0.00003 -0.00003 81 3S -0.02074 0.00265 0.00537 0.00035 0.00051 82 3PX 0.00075 0.00089 0.00245 -0.00051 -0.00002 83 3PY 0.00122 -0.00032 0.00064 -0.00005 0.00001 84 3PZ 0.00117 -0.00062 -0.00116 0.00013 0.00027 85 4XX -0.00886 -0.00008 0.00010 -0.00005 -0.00007 86 4YY -0.00887 -0.00009 0.00027 -0.00007 -0.00006 87 4ZZ -0.00884 -0.00003 0.00012 -0.00006 -0.00004 88 4XY -0.00007 0.00000 -0.00004 0.00004 0.00003 89 4XZ 0.00005 0.00003 0.00017 0.00001 0.00000 90 4YZ -0.00006 -0.00001 0.00001 -0.00003 0.00001 91 7 C 1S 0.01218 -0.00009 -0.00113 0.00129 -0.00035 92 2S 0.00030 0.00007 -0.00019 -0.00006 0.00007 93 2PX -0.00017 0.00005 -0.00014 -0.00007 -0.00001 94 2PY -0.00009 -0.00003 -0.00008 0.00009 0.00002 95 2PZ -0.00000 0.00001 -0.00001 0.00005 -0.00002 96 3S 0.00515 -0.00113 0.00076 0.00042 -0.00070 97 3PX 0.00314 -0.00084 0.00082 -0.00044 -0.00030 98 3PY 0.00236 0.00058 0.00027 -0.00103 0.00020 99 3PZ 0.00029 0.00021 0.00020 -0.00036 0.00009 100 4XX -0.00034 0.00002 -0.00004 0.00000 -0.00001 101 4YY -0.00042 -0.00001 -0.00004 0.00006 0.00002 102 4ZZ -0.00033 0.00006 -0.00004 -0.00009 0.00003 103 4XY -0.00019 0.00002 0.00002 0.00003 0.00002 104 4XZ -0.00008 -0.00001 -0.00002 0.00000 0.00000 105 4YZ -0.00006 -0.00000 0.00006 0.00005 -0.00000 106 8 C 1S 0.00033 -0.00006 -0.00008 0.01978 -0.00285 107 2S 0.00001 -0.00008 0.00011 0.00076 -0.00033 108 2PX -0.00002 0.00002 -0.00000 -0.00014 -0.00014 109 2PY -0.00009 0.00002 0.00001 0.00006 0.00001 110 2PZ -0.00004 0.00001 0.00002 0.00003 0.00000 111 3S -0.00049 0.00125 -0.00088 0.00425 0.00033 112 3PX -0.00131 0.00052 -0.00108 0.00295 0.00022 113 3PY 0.00061 0.00054 -0.00019 -0.00193 0.00044 114 3PZ 0.00031 0.00013 -0.00001 -0.00054 0.00000 115 4XX 0.00002 0.00001 -0.00004 -0.00044 -0.00003 116 4YY 0.00006 0.00001 0.00002 -0.00039 -0.00006 117 4ZZ -0.00003 -0.00002 0.00004 -0.00037 -0.00002 118 4XY -0.00006 0.00002 -0.00003 0.00019 -0.00004 119 4XZ -0.00003 -0.00001 0.00001 0.00008 0.00004 120 4YZ 0.00004 0.00000 -0.00001 -0.00005 0.00005 121 9 C 1S -0.00044 0.00011 -0.00186 0.98901 -0.08754 122 2S -0.00010 0.00012 -0.00037 0.05004 -0.00472 123 2PX -0.00005 0.00001 -0.00010 -0.00003 0.00001 124 2PY -0.00003 0.00004 -0.00016 0.00009 -0.00003 125 2PZ -0.00004 -0.00002 -0.00000 0.00008 -0.00008 126 3S 0.00097 -0.00106 0.00196 -0.02037 0.00689 127 3PX -0.00067 -0.00032 0.00015 0.00078 0.00174 128 3PY 0.00017 -0.00070 0.00108 -0.00106 0.00015 129 3PZ 0.00009 -0.00028 0.00007 -0.00113 0.00168 130 4XX -0.00004 -0.00001 -0.00010 -0.00889 0.00053 131 4YY -0.00006 0.00002 -0.00014 -0.00877 0.00066 132 4ZZ -0.00004 0.00001 -0.00007 -0.00888 0.00043 133 4XY -0.00004 0.00000 -0.00004 0.00005 0.00001 134 4XZ -0.00001 -0.00002 -0.00001 -0.00004 -0.00016 135 4YZ -0.00002 -0.00003 -0.00001 -0.00004 0.00001 136 10 H 1S -0.00004 -0.00003 0.00001 0.00009 -0.00022 137 2S -0.00003 -0.00023 0.00036 0.00263 -0.00024 138 11 H 1S -0.00002 0.00011 -0.00013 0.00012 -0.00015 139 2S 0.00004 0.00001 -0.00067 0.00279 -0.00064 140 12 H 1S -0.00006 0.00002 -0.00005 -0.00012 0.00005 141 2S -0.00004 0.00016 -0.00033 0.00022 0.00018 142 13 H 1S -0.00007 -0.00005 0.00002 -0.00003 0.00000 143 2S 0.00037 -0.00034 0.00031 0.00023 -0.00009 144 14 H 1S 0.00011 -0.00012 -0.00019 0.00001 0.00004 145 2S 0.00256 -0.00018 -0.00032 -0.00008 -0.00063 146 15 H 1S 0.00015 -0.00004 -0.00018 -0.00002 -0.00003 147 2S 0.00276 0.00002 -0.00039 -0.00003 -0.00002 148 16 H 1S -0.00017 -0.00011 0.00023 0.00003 0.00004 149 2S -0.00013 0.00042 0.00291 0.00039 0.00023 150 17 H 1S -0.00021 -0.00022 0.00010 -0.00013 -0.00002 151 2S -0.00021 0.00040 0.00262 -0.00052 -0.00007 152 18 H 1S -0.00007 0.00006 -0.00019 0.00002 0.00001 153 2S -0.00026 0.00252 -0.00081 0.00017 -0.00026 154 19 H 1S -0.00002 0.00011 -0.00022 0.00001 -0.00005 155 2S 0.00020 0.00261 -0.00087 -0.00014 0.00005 156 20 H 1S -0.00003 -0.00009 0.00007 -0.00002 -0.00004 157 2S -0.00028 0.00026 0.00027 -0.00011 0.00026 158 21 H 1S -0.00004 -0.00005 -0.00002 0.00002 -0.00013 159 2S -0.00025 -0.00004 -0.00018 0.00017 0.00032 160 22 H 1S 0.00009 0.00002 -0.00001 -0.00019 0.00011 161 2S 0.00034 0.00035 0.00008 0.00023 0.00259 162 23 H 1S -0.00011 -0.00019 -0.00001 -0.00014 0.00011 163 2S 0.00026 0.00007 -0.00034 -0.00001 0.00308 6 7 8 9 10 O O O O O Eigenvalues -- -10.17751 -10.17585 -10.17503 -10.17421 -0.81871 1 1 C 1S 0.00050 0.00090 -0.01500 0.01334 -0.08297 2 2S -0.00001 -0.00018 -0.00075 0.00056 0.15552 3 2PX 0.00006 0.00016 -0.00014 0.00003 0.00433 4 2PY -0.00003 0.00003 -0.00005 0.00000 0.01250 5 2PZ 0.00000 0.00001 0.00007 0.00002 -0.02984 6 3S 0.00007 0.00024 0.00120 -0.00225 0.12371 7 3PX -0.00048 -0.00128 0.00136 -0.00174 0.00301 8 3PY 0.00009 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103 4XY 0.00629 -0.07453 -0.04204 -0.05205 -0.05466 104 4XZ -0.00314 -0.02513 -0.02060 -0.01579 -0.01740 105 4YZ -0.01248 0.03869 -0.01128 0.06921 -0.01716 106 8 C 1S 0.20289 -0.18043 -0.13269 -0.27029 0.01683 107 2S -1.33471 1.03804 0.86385 1.54993 0.08371 108 2PX 0.01768 0.00830 -0.08785 -0.05783 -0.01948 109 2PY -0.07829 -0.15462 0.13186 -0.15108 0.07182 110 2PZ -0.01844 -0.04504 0.03988 -0.04969 0.02366 111 3S -0.48024 0.88627 0.49287 1.38347 -0.43488 112 3PX -0.02154 -0.04164 0.09136 0.12530 -0.20491 113 3PY 0.11134 0.44295 -0.03598 0.11259 -0.37666 114 3PZ 0.04746 0.13227 0.02127 0.02167 -0.09827 115 4XX 0.78703 -0.62487 -0.59876 -1.02091 -0.04098 116 4YY 0.76115 -0.79176 -0.43100 -1.24008 0.08121 117 4ZZ 0.77400 -0.69518 -0.51112 -1.01777 0.02041 118 4XY 0.01118 -0.04399 0.03685 0.04156 0.03983 119 4XZ 0.00464 -0.02761 0.03181 0.01875 0.00474 120 4YZ -0.01615 -0.03513 0.03431 -0.06067 -0.00374 121 9 C 1S 0.08613 -0.21228 0.17258 -0.06249 0.21021 122 2S -0.40564 1.17298 -0.96986 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-0.00000 0.00019 0.00000 0.00000 163 2S 0.00006 0.00020 0.00171 -0.00000 -0.00004 156 157 158 159 160 156 20 H 1S 0.21556 157 2S 0.11736 0.16772 158 21 H 1S -0.00003 -0.00137 0.21531 159 2S -0.00138 -0.00683 0.11676 0.16738 160 22 H 1S -0.00000 -0.00000 -0.00001 -0.00083 0.21313 161 2S -0.00000 -0.00019 -0.00079 -0.00370 0.11392 162 23 H 1S 0.00000 0.00001 0.00000 0.00037 -0.00048 163 2S -0.00000 -0.00001 0.00037 0.00422 -0.00694 161 162 163 161 2S 0.15707 162 23 H 1S -0.00743 0.21378 163 2S -0.02053 0.10867 0.14735 Gross orbital populations: 1 1 1 C 1S 1.99214 2 2S 0.67842 3 2PX 0.69655 4 2PY 0.71679 5 2PZ 0.69243 6 3S 0.61539 7 3PX 0.25515 8 3PY 0.35564 9 3PZ 0.27769 10 4XX -0.00408 11 4YY 0.00418 12 4ZZ -0.00041 13 4XY 0.00400 14 4XZ 0.00928 15 4YZ 0.01284 16 2 C 1S 1.99199 17 2S 0.70779 18 2PX 0.70024 19 2PY 0.75522 20 2PZ 0.58649 21 3S 0.52070 22 3PX 0.22659 23 3PY 0.22710 24 3PZ 0.38374 25 4XX -0.00230 26 4YY 0.00758 27 4ZZ -0.02088 28 4XY 0.01212 29 4XZ 0.00459 30 4YZ 0.00604 31 3 C 1S 1.99188 32 2S 0.70642 33 2PX 0.70152 34 2PY 0.74382 35 2PZ 0.59461 36 3S 0.51513 37 3PX 0.27318 38 3PY 0.16920 39 3PZ 0.41202 40 4XX 0.00522 41 4YY 0.00220 42 4ZZ -0.02012 43 4XY 0.00907 44 4XZ 0.00381 45 4YZ 0.00710 46 4 C 1S 1.99214 47 2S 0.67942 48 2PX 0.69649 49 2PY 0.69721 50 2PZ 0.70146 51 3S 0.60948 52 3PX 0.27484 53 3PY 0.31157 54 3PZ 0.31825 55 4XX -0.00121 56 4YY -0.00156 57 4ZZ 0.00650 58 4XY 0.01189 59 4XZ 0.00524 60 4YZ 0.00521 61 5 C 1S 1.99216 62 2S 0.67914 63 2PX 0.67871 64 2PY 0.71235 65 2PZ 0.69294 66 3S 0.60368 67 3PX 0.24163 68 3PY 0.34206 69 3PZ 0.28499 70 4XX -0.00240 71 4YY 0.00395 72 4ZZ 0.00198 73 4XY 0.00416 74 4XZ 0.00860 75 4YZ 0.00856 76 6 C 1S 1.99213 77 2S 0.67969 78 2PX 0.69962 79 2PY 0.70029 80 2PZ 0.69476 81 3S 0.60877 82 3PX 0.26577 83 3PY 0.33299 84 3PZ 0.30841 85 4XX -0.00263 86 4YY 0.00152 87 4ZZ 0.00585 88 4XY 0.01135 89 4XZ 0.00755 90 4YZ 0.00255 91 7 C 1S 1.99185 92 2S 0.70617 93 2PX 0.70859 94 2PY 0.74214 95 2PZ 0.58723 96 3S 0.51653 97 3PX 0.22577 98 3PY 0.21264 99 3PZ 0.41188 100 4XX 0.00823 101 4YY 0.00097 102 4ZZ -0.02179 103 4XY 0.01138 104 4XZ 0.00253 105 4YZ 0.00587 106 8 C 1S 1.99189 107 2S 0.70730 108 2PX 0.71222 109 2PY 0.74358 110 2PZ 0.58506 111 3S 0.51770 112 3PX 0.21417 113 3PY 0.22999 114 3PZ 0.40874 115 4XX 0.00552 116 4YY 0.00161 117 4ZZ -0.02221 118 4XY 0.01386 119 4XZ 0.00303 120 4YZ 0.00531 121 9 C 1S 1.99214 122 2S 0.67999 123 2PX 0.70000 124 2PY 0.70866 125 2PZ 0.69383 126 3S 0.60691 127 3PX 0.25906 128 3PY 0.33301 129 3PZ 0.29340 130 4XX -0.00416 131 4YY 0.00525 132 4ZZ 0.00297 133 4XY 0.00674 134 4XZ 0.00975 135 4YZ 0.00553 136 10 H 1S 0.52647 137 2S 0.34016 138 11 H 1S 0.52188 139 2S 0.31628 140 12 H 1S 0.52902 141 2S 0.35216 142 13 H 1S 0.52935 143 2S 0.35265 144 14 H 1S 0.52222 145 2S 0.32725 146 15 H 1S 0.52666 147 2S 0.33697 148 16 H 1S 0.52670 149 2S 0.33880 150 17 H 1S 0.52305 151 2S 0.32356 152 18 H 1S 0.52181 153 2S 0.33037 154 19 H 1S 0.52730 155 2S 0.34041 156 20 H 1S 0.52891 157 2S 0.35281 158 21 H 1S 0.52860 159 2S 0.35246 160 22 H 1S 0.52465 161 2S 0.33712 162 23 H 1S 0.52610 163 2S 0.31932 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.084309 0.367721 -0.048952 -0.009925 -0.002495 0.000812 2 C 0.367721 4.891063 0.692412 -0.049004 -0.007041 0.001005 3 C -0.048952 0.692412 4.884317 0.374721 -0.035309 -0.000516 4 C -0.009925 -0.049004 0.374721 5.060006 0.349203 -0.028605 5 C -0.002495 -0.007041 -0.035309 0.349203 5.043173 0.349506 6 C 0.000812 0.001005 -0.000516 -0.028605 0.349506 5.072056 7 C -0.013041 0.000912 0.000501 0.001094 -0.028271 0.368617 8 C -0.033706 0.002843 0.000479 0.000708 -0.008716 -0.047955 9 C 0.348118 -0.049798 -0.008249 -0.000047 0.002672 -0.011110 10 H -0.035425 0.002228 0.000067 0.000007 0.000053 0.000060 11 H -0.045090 -0.001737 0.003121 -0.000318 -0.000340 0.000863 12 H 0.004102 -0.000120 -0.000017 0.000008 -0.000126 0.006332 13 H -0.000080 0.000013 -0.000003 -0.000087 0.003914 -0.054751 14 H -0.001206 0.000075 0.000025 -0.007066 -0.043347 0.365645 15 H 0.000208 -0.000037 -0.000061 0.003295 -0.038457 0.363755 16 H -0.000015 0.000072 0.004152 -0.037029 0.369491 -0.037295 17 H -0.000946 0.001534 -0.004754 -0.038341 0.378152 -0.039690 18 H 0.000709 -0.006987 -0.036564 0.368641 -0.041027 -0.009165 19 H 0.000213 0.005574 -0.030479 0.362621 -0.035973 0.003834 20 H 0.006139 -0.038106 0.361676 -0.054904 0.003378 -0.000086 21 H -0.055823 0.357390 -0.035149 0.006175 -0.000186 0.000024 22 H 0.361630 -0.025351 0.004424 0.000000 0.000064 -0.000117 23 H 0.378771 -0.037662 -0.010805 0.005776 -0.005808 0.005397 7 8 9 10 11 12 1 C -0.013041 -0.033706 0.348118 -0.035425 -0.045090 0.004102 2 C 0.000912 0.002843 -0.049798 0.002228 -0.001737 -0.000120 3 C 0.000501 0.000479 -0.008249 0.000067 0.003121 -0.000017 4 C 0.001094 0.000708 -0.000047 0.000007 -0.000318 0.000008 5 C -0.028271 -0.008716 0.002672 0.000053 -0.000340 -0.000126 6 C 0.368617 -0.047955 -0.011110 0.000060 0.000863 0.006332 7 C 4.879822 0.698383 -0.049351 0.004657 -0.007051 -0.035059 8 C 0.698383 4.884266 0.365821 -0.022901 -0.039545 0.357014 9 C -0.049351 0.365821 5.087920 0.356529 0.375266 -0.055338 10 H 0.004657 -0.022901 0.356529 0.610279 -0.035375 -0.008066 11 H -0.007051 -0.039545 0.375266 -0.035375 0.574218 0.003932 12 H -0.035059 0.357014 -0.055338 -0.008066 0.003932 0.619877 13 H 0.358607 -0.036444 0.006318 -0.000181 -0.000098 -0.011135 14 H -0.037128 -0.004748 0.000541 0.000010 -0.000215 -0.000153 15 H -0.031384 0.004674 -0.000067 0.000003 0.000034 -0.000180 16 H 0.003123 0.000139 -0.000025 -0.000003 0.000010 0.000004 17 H -0.003984 0.000670 -0.000362 0.000085 0.004117 -0.000135 18 H 0.000333 0.000041 -0.000314 0.000005 0.000006 -0.000001 19 H -0.000078 -0.000021 -0.000008 0.000000 -0.000007 -0.000000 20 H 0.000003 0.000010 -0.000115 0.000009 -0.000220 -0.000000 21 H -0.000025 -0.000039 0.002085 0.000211 0.000528 0.000006 22 H 0.000597 0.001775 -0.032491 -0.009992 0.004304 -0.000178 23 H -0.001299 -0.004960 -0.044917 0.004364 0.001750 0.000410 13 14 15 16 17 18 1 C -0.000080 -0.001206 0.000208 -0.000015 -0.000946 0.000709 2 C 0.000013 0.000075 -0.000037 0.000072 0.001534 -0.006987 3 C -0.000003 0.000025 -0.000061 0.004152 -0.004754 -0.036564 4 C -0.000087 -0.007066 0.003295 -0.037029 -0.038341 0.368641 5 C 0.003914 -0.043347 -0.038457 0.369491 0.378152 -0.041027 6 C -0.054751 0.365645 0.363755 -0.037295 -0.039690 -0.009165 7 C 0.358607 -0.037128 -0.031384 0.003123 -0.003984 0.000333 8 C -0.036444 -0.004748 0.004674 0.000139 0.000670 0.000041 9 C 0.006318 0.000541 -0.000067 -0.000025 -0.000362 -0.000314 10 H -0.000181 0.000010 0.000003 -0.000003 0.000085 0.000005 11 H -0.000098 -0.000215 0.000034 0.000010 0.004117 0.000006 12 H -0.011135 -0.000153 -0.000180 0.000004 -0.000135 -0.000001 13 H 0.621200 0.003154 -0.008197 -0.000215 0.000248 -0.000007 14 H 0.003154 0.592786 -0.037608 0.003359 0.003462 0.007423 15 H -0.008197 -0.037608 0.618234 -0.013989 0.003095 0.000524 16 H -0.000215 0.003359 -0.013989 0.620935 -0.037316 0.002117 17 H 0.000248 0.003462 0.003095 -0.037316 0.574214 0.004014 18 H -0.000007 0.007423 0.000524 0.002117 0.004014 0.592710 19 H 0.000003 0.000283 -0.000323 -0.011924 0.002131 -0.036448 20 H -0.000000 -0.000017 0.000003 -0.000237 0.000416 0.004162 21 H -0.000000 0.000004 0.000000 0.000005 -0.000076 -0.000101 22 H 0.000006 -0.000040 -0.000004 0.000000 0.000010 0.000018 23 H -0.000264 0.004231 0.000114 0.000143 0.000064 0.002096 19 20 21 22 23 1 C 0.000213 0.006139 -0.055823 0.361630 0.378771 2 C 0.005574 -0.038106 0.357390 -0.025351 -0.037662 3 C -0.030479 0.361676 -0.035149 0.004424 -0.010805 4 C 0.362621 -0.054904 0.006175 0.000000 0.005776 5 C -0.035973 0.003378 -0.000186 0.000064 -0.005808 6 C 0.003834 -0.000086 0.000024 -0.000117 0.005397 7 C -0.000078 0.000003 -0.000025 0.000597 -0.001299 8 C -0.000021 0.000010 -0.000039 0.001775 -0.004960 9 C -0.000008 -0.000115 0.002085 -0.032491 -0.044917 10 H 0.000000 0.000009 0.000211 -0.009992 0.004364 11 H -0.000007 -0.000220 0.000528 0.004304 0.001750 12 H -0.000000 -0.000000 0.000006 -0.000178 0.000410 13 H 0.000003 -0.000000 -0.000000 0.000006 -0.000264 14 H 0.000283 -0.000017 0.000004 -0.000040 0.004231 15 H -0.000323 0.000003 0.000000 -0.000004 0.000114 16 H -0.011924 -0.000237 0.000005 0.000000 0.000143 17 H 0.002131 0.000416 -0.000076 0.000010 0.000064 18 H -0.036448 0.004162 -0.000101 0.000018 0.002096 19 H 0.617135 -0.008594 -0.000185 -0.000003 -0.000034 20 H -0.008594 0.618006 -0.009607 -0.000201 0.000000 21 H -0.000185 -0.009607 0.616206 -0.005336 0.004953 22 H -0.000003 -0.000201 -0.005336 0.598033 -0.035377 23 H -0.000034 0.000000 0.004953 -0.035377 0.578471 Mulliken charges: 1 1 C -0.306029 2 C -0.107001 3 C -0.115036 4 C -0.306930 5 C -0.252510 6 C -0.308617 7 C -0.109976 8 C -0.117786 9 C -0.293079 10 H 0.133373 11 H 0.161847 12 H 0.118823 13 H 0.117999 14 H 0.150530 15 H 0.136367 16 H 0.134498 17 H 0.153392 18 H 0.147816 19 H 0.132282 20 H 0.118284 21 H 0.118939 22 H 0.138230 23 H 0.154583 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013217 2 C 0.011938 3 C 0.003248 4 C -0.026832 5 C 0.035381 6 C -0.021719 7 C 0.008023 8 C 0.001037 9 C 0.002141 Electronic spatial extent (au): = 1240.6156 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0022 Y= 0.2448 Z= -0.0137 Tot= 0.2452 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.1154 YY= -53.4762 ZZ= -57.5678 XY= 0.4367 XZ= -0.8658 YZ= 0.4979 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0622 YY= 2.5769 ZZ= -1.5147 XY= 0.4367 XZ= -0.8658 YZ= 0.4979 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5410 YYY= -2.9820 ZZZ= 0.8237 XYY= -0.7073 XXY= 1.5104 XXZ= -2.6718 XZZ= 0.9217 YZZ= 1.2098 YYZ= -0.4005 XYZ= -1.2873 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -863.6665 YYYY= -648.7541 ZZZZ= -158.3891 XXXY= 3.0934 XXXZ= -14.3107 YYYX= -2.7626 YYYZ= -3.8303 ZZZX= 0.4259 ZZZY= 1.2367 XXYY= -248.9666 XXZZ= -185.8861 YYZZ= -138.7268 XXYZ= 5.1671 YYXZ= -0.5026 ZZXY= 1.8984 N-N= 4.482498720794D+02 E-N=-1.708528497419D+03 KE= 3.476057853584D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.186961 15.885710 2 O -10.185241 15.884922 3 O -10.184779 15.887947 4 O -10.182347 15.884861 5 O -10.181179 15.885827 6 O -10.177512 15.878576 7 O -10.175845 15.885098 8 O -10.175035 15.875099 9 O -10.174213 15.888811 10 O -0.818708 1.350707 11 O -0.775496 1.496358 12 O -0.773576 1.387180 13 O -0.692063 1.520652 14 O -0.688705 1.438641 15 O -0.607015 1.385323 16 O -0.593700 1.374628 17 O -0.514789 1.202644 18 O -0.512846 1.197813 19 O -0.488041 0.896707 20 O -0.454512 1.000762 21 O -0.426240 1.055973 22 O -0.422339 1.135271 23 O -0.411397 1.047514 24 O -0.409671 1.272804 25 O -0.385980 1.094785 26 O -0.371511 1.184521 27 O -0.357288 1.166029 28 O -0.350464 1.161425 29 O -0.334117 1.269900 30 O -0.324489 1.239937 31 O -0.306591 1.305906 32 O -0.296408 1.291494 33 O -0.233491 1.168911 34 O -0.228635 1.200159 35 V 0.016354 1.289927 36 V 0.036564 1.354835 37 V 0.070227 0.849210 38 V 0.096483 0.908563 39 V 0.106961 0.911396 40 V 0.115133 0.948671 41 V 0.126524 1.090652 42 V 0.154239 1.095483 43 V 0.156262 0.994526 44 V 0.169004 1.107426 45 V 0.187204 1.184456 46 V 0.191077 1.243292 47 V 0.206201 1.645263 48 V 0.207336 1.441286 49 V 0.215308 1.213852 50 V 0.231201 1.209963 51 V 0.239342 1.216598 52 V 0.255817 1.481440 53 V 0.266549 1.630834 54 V 0.294175 1.546790 55 V 0.309777 1.532142 56 V 0.347968 1.576474 57 V 0.364007 1.720618 58 V 0.413125 1.545063 59 V 0.430113 1.460435 60 V 0.481884 1.740217 61 V 0.521464 1.730324 62 V 0.524789 1.705316 63 V 0.546292 1.922169 64 V 0.551886 1.990469 65 V 0.577288 2.132937 66 V 0.597696 2.147697 67 V 0.604364 2.361753 68 V 0.612164 1.937334 69 V 0.625536 2.077069 70 V 0.628110 2.161152 71 V 0.649788 2.171498 72 V 0.665655 2.262059 73 V 0.689856 2.257581 74 V 0.701190 2.139339 75 V 0.717184 2.423935 76 V 0.736468 2.263259 77 V 0.747892 2.222254 78 V 0.758537 2.416350 79 V 0.775076 2.268458 80 V 0.794325 2.471706 81 V 0.823982 2.348889 82 V 0.843029 2.474480 83 V 0.844819 2.324818 84 V 0.859267 2.823041 85 V 0.868498 2.628752 86 V 0.872195 2.633601 87 V 0.881009 2.711312 88 V 0.889854 2.574388 89 V 0.896625 2.602281 90 V 0.901838 2.569543 91 V 0.914091 2.564636 92 V 0.922939 2.641963 93 V 0.948774 2.597571 94 V 0.962354 2.560992 95 V 0.970158 2.445390 96 V 0.982938 2.474894 97 V 0.994144 2.465191 98 V 1.025060 2.487772 99 V 1.091260 2.291961 100 V 1.138311 2.233257 101 V 1.170842 2.211909 102 V 1.183120 2.297204 103 V 1.217209 2.205093 104 V 1.264707 2.526591 105 V 1.282826 2.403081 106 V 1.419587 2.459825 107 V 1.438961 2.572860 108 V 1.464517 2.594429 109 V 1.480232 2.560584 110 V 1.506716 2.599854 111 V 1.584917 2.711853 112 V 1.603850 2.720940 113 V 1.650296 2.804947 114 V 1.680554 2.820775 115 V 1.704608 2.879548 116 V 1.741034 2.996074 117 V 1.768236 3.075871 118 V 1.785508 2.946133 119 V 1.797510 3.012644 120 V 1.843060 3.189532 121 V 1.874210 3.152228 122 V 1.891140 3.137719 123 V 1.935323 3.317930 124 V 1.950083 3.261375 125 V 1.955200 3.334307 126 V 1.987469 3.280416 127 V 2.012803 3.309641 128 V 2.023766 3.321369 129 V 2.065668 3.454842 130 V 2.096945 3.481719 131 V 2.135125 3.509765 132 V 2.162478 3.479017 133 V 2.181587 3.426948 134 V 2.214405 3.540879 135 V 2.278378 3.637328 136 V 2.291514 3.588977 137 V 2.320966 3.621549 138 V 2.352187 3.760359 139 V 2.391362 3.784428 140 V 2.417047 3.864824 141 V 2.429383 3.848907 142 V 2.463183 3.860580 143 V 2.469383 3.859032 144 V 2.508426 3.995427 145 V 2.532885 3.894970 146 V 2.569191 4.058132 147 V 2.629552 4.131524 148 V 2.646465 4.243633 149 V 2.712678 4.301032 150 V 2.722566 4.266236 151 V 2.820510 4.711861 152 V 2.861572 4.659935 153 V 2.992314 4.735934 154 V 3.027290 4.853285 155 V 4.081720 10.151958 156 V 4.142639 10.213273 157 V 4.209877 10.271679 158 V 4.254459 10.214087 159 V 4.327119 10.332768 160 V 4.470041 10.389899 161 V 4.499836 10.361371 162 V 4.561168 10.323183 163 V 4.598113 10.389583 Total kinetic energy from orbitals= 3.476057853584D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C9H14 Storage needed: 81480 in NPA, 107309 in NBO ( 104854725 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99926 -10.04350 2 C 1 S Val( 2S) 1.03544 -0.22587 3 C 1 S Ryd( 3S) 0.00073 1.39444 4 C 1 S Ryd( 4S) 0.00002 4.32322 5 C 1 px Val( 2p) 1.04997 -0.06351 6 C 1 px Ryd( 3p) 0.00235 0.64250 7 C 1 py Val( 2p) 1.24840 -0.07999 8 C 1 py Ryd( 3p) 0.00547 0.92442 9 C 1 pz Val( 2p) 1.14317 -0.06837 10 C 1 pz Ryd( 3p) 0.00125 0.67887 11 C 1 dxy Ryd( 3d) 0.00034 1.96959 12 C 1 dxz Ryd( 3d) 0.00073 2.24528 13 C 1 dyz Ryd( 3d) 0.00121 2.22623 14 C 1 dx2y2 Ryd( 3d) 0.00090 2.24836 15 C 1 dz2 Ryd( 3d) 0.00040 1.96607 16 C 2 S Cor( 1S) 1.99901 -10.02886 17 C 2 S Val( 2S) 0.96792 -0.16655 18 C 2 S Ryd( 3S) 0.00116 1.06615 19 C 2 S Ryd( 4S) 0.00005 4.24986 20 C 2 px Val( 2p) 1.05681 -0.03106 21 C 2 px Ryd( 3p) 0.00440 0.85066 22 C 2 py Val( 2p) 1.16612 -0.03348 23 C 2 py Ryd( 3p) 0.00359 0.82517 24 C 2 pz Val( 2p) 1.00957 -0.07556 25 C 2 pz Ryd( 3p) 0.00274 0.69559 26 C 2 dxy Ryd( 3d) 0.00081 2.30099 27 C 2 dxz Ryd( 3d) 0.00046 2.08025 28 C 2 dyz Ryd( 3d) 0.00067 1.98893 29 C 2 dx2y2 Ryd( 3d) 0.00064 2.31457 30 C 2 dz2 Ryd( 3d) 0.00040 2.12169 31 C 3 S Cor( 1S) 1.99902 -10.02996 32 C 3 S Val( 2S) 0.96803 -0.16616 33 C 3 S Ryd( 3S) 0.00116 1.04136 34 C 3 S Ryd( 4S) 0.00004 4.19338 35 C 3 px Val( 2p) 1.15370 -0.04441 36 C 3 px Ryd( 3p) 0.00467 0.97079 37 C 3 py Val( 2p) 1.05217 -0.01608 38 C 3 py Ryd( 3p) 0.00386 0.71381 39 C 3 pz Val( 2p) 1.03870 -0.07790 40 C 3 pz Ryd( 3p) 0.00236 0.69876 41 C 3 dxy Ryd( 3d) 0.00060 2.28954 42 C 3 dxz Ryd( 3d) 0.00043 1.99271 43 C 3 dyz Ryd( 3d) 0.00069 2.06019 44 C 3 dx2y2 Ryd( 3d) 0.00084 2.34495 45 C 3 dz2 Ryd( 3d) 0.00032 2.10056 46 C 4 S Cor( 1S) 1.99929 -10.04999 47 C 4 S Val( 2S) 1.03986 -0.23412 48 C 4 S Ryd( 3S) 0.00074 1.40921 49 C 4 S Ryd( 4S) 0.00002 4.31732 50 C 4 px Val( 2p) 1.10822 -0.07006 51 C 4 px Ryd( 3p) 0.00322 0.74512 52 C 4 py Val( 2p) 1.12720 -0.06940 53 C 4 py Ryd( 3p) 0.00229 0.67828 54 C 4 pz Val( 2p) 1.21309 -0.07850 55 C 4 pz Ryd( 3p) 0.00260 0.80994 56 C 4 dxy Ryd( 3d) 0.00102 2.17618 57 C 4 dxz Ryd( 3d) 0.00046 2.08918 58 C 4 dyz Ryd( 3d) 0.00052 1.96409 59 C 4 dx2y2 Ryd( 3d) 0.00056 2.15650 60 C 4 dz2 Ryd( 3d) 0.00104 2.22136 61 C 5 S Cor( 1S) 1.99930 -10.05130 62 C 5 S Val( 2S) 1.03870 -0.23593 63 C 5 S Ryd( 3S) 0.00090 1.44022 64 C 5 S Ryd( 4S) 0.00002 4.30486 65 C 5 px Val( 2p) 1.01934 -0.05991 66 C 5 px Ryd( 3p) 0.00208 0.67355 67 C 5 py Val( 2p) 1.23866 -0.08241 68 C 5 py Ryd( 3p) 0.00429 0.87325 69 C 5 pz Val( 2p) 1.15725 -0.06965 70 C 5 pz Ryd( 3p) 0.00189 0.73551 71 C 5 dxy Ryd( 3d) 0.00041 1.90201 72 C 5 dxz Ryd( 3d) 0.00069 2.24076 73 C 5 dyz Ryd( 3d) 0.00081 2.11950 74 C 5 dx2y2 Ryd( 3d) 0.00097 2.24763 75 C 5 dz2 Ryd( 3d) 0.00063 2.02129 76 C 6 S Cor( 1S) 1.99928 -10.05164 77 C 6 S Val( 2S) 1.03905 -0.23546 78 C 6 S Ryd( 3S) 0.00081 1.40834 79 C 6 S Ryd( 4S) 0.00002 4.31127 80 C 6 px Val( 2p) 1.09257 -0.06845 81 C 6 px Ryd( 3p) 0.00333 0.75342 82 C 6 py Val( 2p) 1.17821 -0.07806 83 C 6 py Ryd( 3p) 0.00281 0.76665 84 C 6 pz Val( 2p) 1.18230 -0.07686 85 C 6 pz Ryd( 3p) 0.00142 0.74047 86 C 6 dxy Ryd( 3d) 0.00102 2.24608 87 C 6 dxz Ryd( 3d) 0.00062 2.16619 88 C 6 dyz Ryd( 3d) 0.00027 1.89216 89 C 6 dx2y2 Ryd( 3d) 0.00057 2.06233 90 C 6 dz2 Ryd( 3d) 0.00114 2.23301 91 C 7 S Cor( 1S) 1.99903 -10.03330 92 C 7 S Val( 2S) 0.96622 -0.16723 93 C 7 S Ryd( 3S) 0.00115 1.03877 94 C 7 S Ryd( 4S) 0.00004 4.17042 95 C 7 px Val( 2p) 1.14142 -0.03531 96 C 7 px Ryd( 3p) 0.00466 1.03509 97 C 7 py Val( 2p) 1.07930 -0.02478 98 C 7 py Ryd( 3p) 0.00343 0.69574 99 C 7 pz Val( 2p) 1.02206 -0.08201 100 C 7 pz Ryd( 3p) 0.00229 0.65915 101 C 7 dxy Ryd( 3d) 0.00067 2.29961 102 C 7 dxz Ryd( 3d) 0.00021 1.88132 103 C 7 dyz Ryd( 3d) 0.00063 2.10220 104 C 7 dx2y2 Ryd( 3d) 0.00087 2.35390 105 C 7 dz2 Ryd( 3d) 0.00051 2.14725 106 C 8 S Cor( 1S) 1.99902 -10.03061 107 C 8 S Val( 2S) 0.96581 -0.16560 108 C 8 S Ryd( 3S) 0.00103 1.06310 109 C 8 S Ryd( 4S) 0.00004 4.17148 110 C 8 px Val( 2p) 1.11857 -0.03000 111 C 8 px Ryd( 3p) 0.00459 1.00813 112 C 8 py Val( 2p) 1.10582 -0.02884 113 C 8 py Ryd( 3p) 0.00364 0.71730 114 C 8 pz Val( 2p) 1.01729 -0.08130 115 C 8 pz Ryd( 3p) 0.00246 0.65666 116 C 8 dxy Ryd( 3d) 0.00085 2.33488 117 C 8 dxz Ryd( 3d) 0.00025 1.90854 118 C 8 dyz Ryd( 3d) 0.00059 2.07600 119 C 8 dx2y2 Ryd( 3d) 0.00068 2.32798 120 C 8 dz2 Ryd( 3d) 0.00051 2.16067 121 C 9 S Cor( 1S) 1.99926 -10.04556 122 C 9 S Val( 2S) 1.03849 -0.22826 123 C 9 S Ryd( 3S) 0.00082 1.40344 124 C 9 S Ryd( 4S) 0.00002 4.32051 125 C 9 px Val( 2p) 1.07429 -0.06578 126 C 9 px Ryd( 3p) 0.00291 0.70607 127 C 9 py Val( 2p) 1.21511 -0.07755 128 C 9 py Ryd( 3p) 0.00434 0.87479 129 C 9 pz Val( 2p) 1.15516 -0.07177 130 C 9 pz Ryd( 3p) 0.00093 0.68229 131 C 9 dxy Ryd( 3d) 0.00059 2.14579 132 C 9 dxz Ryd( 3d) 0.00079 2.22142 133 C 9 dyz Ryd( 3d) 0.00056 1.99276 134 C 9 dx2y2 Ryd( 3d) 0.00083 2.14532 135 C 9 dz2 Ryd( 3d) 0.00084 2.16392 136 H 10 S Val( 1S) 0.75569 0.08502 137 H 10 S Ryd( 2S) 0.00123 0.66247 138 H 11 S Val( 1S) 0.74895 0.08892 139 H 11 S Ryd( 2S) 0.00117 0.75477 140 H 12 S Val( 1S) 0.77256 0.09246 141 H 12 S Ryd( 2S) 0.00110 0.61298 142 H 13 S Val( 1S) 0.77265 0.09031 143 H 13 S Ryd( 2S) 0.00112 0.62267 144 H 14 S Val( 1S) 0.75638 0.07766 145 H 14 S Ryd( 2S) 0.00133 0.72758 146 H 15 S Val( 1S) 0.75200 0.08167 147 H 15 S Ryd( 2S) 0.00127 0.67375 148 H 16 S Val( 1S) 0.75727 0.08285 149 H 16 S Ryd( 2S) 0.00125 0.67434 150 H 17 S Val( 1S) 0.75521 0.09296 151 H 17 S Ryd( 2S) 0.00117 0.73839 152 H 18 S Val( 1S) 0.75609 0.07992 153 H 18 S Ryd( 2S) 0.00135 0.69458 154 H 19 S Val( 1S) 0.75460 0.08264 155 H 19 S Ryd( 2S) 0.00121 0.67324 156 H 20 S Val( 1S) 0.77433 0.09237 157 H 20 S Ryd( 2S) 0.00106 0.61652 158 H 21 S Val( 1S) 0.77486 0.09155 159 H 21 S Ryd( 2S) 0.00109 0.60933 160 H 22 S Val( 1S) 0.75354 0.08656 161 H 22 S Ryd( 2S) 0.00115 0.65666 162 H 23 S Val( 1S) 0.76040 0.09104 163 H 23 S Ryd( 2S) 0.00139 0.80923 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48963 1.99926 4.47698 0.01339 6.48963 C 2 -0.21433 1.99901 4.20042 0.01490 6.21433 C 3 -0.22657 1.99902 4.21259 0.01496 6.22657 C 4 -0.50011 1.99929 4.48836 0.01247 6.50011 C 5 -0.46593 1.99930 4.45395 0.01269 6.46593 C 6 -0.50342 1.99928 4.49212 0.01201 6.50342 C 7 -0.22250 1.99903 4.20900 0.01446 6.22250 C 8 -0.22114 1.99902 4.20748 0.01464 6.22114 C 9 -0.49494 1.99926 4.48305 0.01263 6.49494 H 10 0.24309 0.00000 0.75569 0.00123 0.75691 H 11 0.24988 0.00000 0.74895 0.00117 0.75012 H 12 0.22635 0.00000 0.77256 0.00110 0.77365 H 13 0.22623 0.00000 0.77265 0.00112 0.77377 H 14 0.24230 0.00000 0.75638 0.00133 0.75770 H 15 0.24673 0.00000 0.75200 0.00127 0.75327 H 16 0.24148 0.00000 0.75727 0.00125 0.75852 H 17 0.24362 0.00000 0.75521 0.00117 0.75638 H 18 0.24256 0.00000 0.75609 0.00135 0.75744 H 19 0.24419 0.00000 0.75460 0.00121 0.75581 H 20 0.22461 0.00000 0.77433 0.00106 0.77539 H 21 0.22405 0.00000 0.77486 0.00109 0.77595 H 22 0.24531 0.00000 0.75354 0.00115 0.75469 H 23 0.23820 0.00000 0.76040 0.00139 0.76180 ======================================================================= * Total * -0.00000 17.99248 49.86847 0.13905 68.00000 Natural Population -------------------------------------------------------- Core 17.99248 ( 99.9582% of 18) Valence 49.86847 ( 99.7369% of 50) Natural Minimal Basis 67.86095 ( 99.7955% of 68) Natural Rydberg Basis 0.13905 ( 0.2045% of 68) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.44)3p( 0.01) C 2 [core]2S( 0.97)2p( 3.23)3p( 0.01) C 3 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 4 [core]2S( 1.04)2p( 3.45)3p( 0.01) C 5 [core]2S( 1.04)2p( 3.42)3p( 0.01) C 6 [core]2S( 1.04)2p( 3.45)3p( 0.01) C 7 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 8 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 9 [core]2S( 1.04)2p( 3.44)3p( 0.01) H 10 1S( 0.76) H 11 1S( 0.75) H 12 1S( 0.77) H 13 1S( 0.77) H 14 1S( 0.76) H 15 1S( 0.75) H 16 1S( 0.76) H 17 1S( 0.76) H 18 1S( 0.76) H 19 1S( 0.75) H 20 1S( 0.77) H 21 1S( 0.77) H 22 1S( 0.75) H 23 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 67.46484 0.53516 9 25 0 0 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 17.99250 ( 99.958% of 18) Valence Lewis 49.47235 ( 98.945% of 50) ================== ============================ Total Lewis 67.46484 ( 99.213% of 68) ----------------------------------------------------- Valence non-Lewis 0.43705 ( 0.643% of 68) Rydberg non-Lewis 0.09811 ( 0.144% of 68) ================== ============================ Total non-Lewis 0.53516 ( 0.787% of 68) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98118) BD ( 1) C 1 - C 2 ( 50.84%) 0.7130* C 1 s( 26.66%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0002 0.5162 -0.0101 0.0007 0.7962 0.0181 0.0956 -0.0107 -0.2989 0.0101 0.0042 -0.0133 -0.0015 0.0152 -0.0063 ( 49.16%) 0.7011* C 2 s( 32.69%)p 2.06( 67.27%)d 0.00( 0.04%) -0.0000 0.5718 0.0030 0.0011 -0.7448 0.0014 -0.1164 -0.0235 0.3220 0.0102 0.0031 -0.0125 -0.0012 0.0131 -0.0078 2. (1.96882) BD ( 1) C 1 - C 9 ( 49.99%) 0.7071* C 1 s( 27.15%)p 2.68( 72.81%)d 0.00( 0.04%) 0.0002 0.5210 -0.0095 0.0011 -0.5701 -0.0133 -0.0424 -0.0113 -0.6332 -0.0015 0.0005 0.0165 0.0007 0.0058 0.0097 ( 50.01%) 0.7071* C 9 s( 27.61%)p 2.62( 72.35%)d 0.00( 0.04%) 0.0003 0.5254 -0.0090 0.0013 0.5589 0.0057 0.0521 -0.0130 0.6389 0.0068 0.0018 0.0164 0.0019 0.0064 0.0083 3. (1.98056) BD ( 1) C 1 - H 22 ( 62.31%) 0.7893* C 1 s( 22.92%)p 3.36( 77.01%)d 0.00( 0.06%) 0.0001 -0.4788 -0.0053 0.0009 0.0417 0.0023 0.7332 -0.0191 -0.4800 -0.0055 -0.0010 0.0006 0.0198 0.0150 0.0009 ( 37.69%) 0.6139* H 22 s(100.00%) -1.0000 -0.0015 4. (1.97964) BD ( 1) C 1 - H 23 ( 62.05%) 0.7877* C 1 s( 23.26%)p 3.30( 76.68%)d 0.00( 0.06%) -0.0001 0.4822 0.0106 -0.0006 -0.1952 0.0002 0.6705 -0.0236 0.5276 0.0151 -0.0061 -0.0047 0.0199 -0.0119 0.0013 ( 37.95%) 0.6161* H 23 s(100.00%) 1.0000 0.0018 5. (1.98600) BD ( 1) C 2 - C 3 ( 50.10%) 0.7078* C 2 s( 39.02%)p 1.56( 60.95%)d 0.00( 0.04%) 0.0000 0.6244 -0.0178 0.0016 0.3070 0.0340 0.7022 0.0169 -0.1431 -0.0125 0.0100 -0.0026 -0.0057 -0.0121 -0.0092 ( 49.90%) 0.7064* C 3 s( 38.87%)p 1.57( 61.09%)d 0.00( 0.04%) 0.0001 0.6232 -0.0175 0.0015 -0.3320 0.0063 -0.6904 -0.0374 0.1504 0.0010 0.0126 -0.0037 -0.0058 -0.0092 -0.0091 6. (1.96793) BD ( 2) C 2 - C 3 ( 49.56%) 0.7040* C 2 s( 0.01%)p99.99( 99.92%)d 5.24( 0.07%) -0.0000 0.0091 -0.0066 -0.0006 0.4017 -0.0137 0.0029 0.0006 0.9149 -0.0228 0.0093 0.0077 0.0211 0.0034 -0.0074 ( 50.44%) 0.7102* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.06%) -0.0000 -0.0040 -0.0050 -0.0006 0.3956 -0.0120 0.0060 0.0000 0.9177 -0.0215 -0.0085 -0.0073 -0.0204 -0.0041 0.0075 7. (1.97942) BD ( 1) C 2 - H 21 ( 61.33%) 0.7832* C 2 s( 28.25%)p 2.54( 71.69%)d 0.00( 0.06%) 0.0004 -0.5314 -0.0131 0.0023 -0.4336 0.0046 0.7010 -0.0098 0.1934 -0.0037 0.0172 0.0059 -0.0089 0.0087 0.0102 ( 38.67%) 0.6218* H 21 s(100.00%) -1.0000 -0.0021 8. (1.98326) BD ( 1) C 3 - C 4 ( 49.11%) 0.7008* C 3 s( 33.14%)p 2.02( 66.82%)d 0.00( 0.04%) -0.0001 0.5757 -0.0001 0.0006 -0.3531 0.0204 0.7213 0.0183 0.1501 -0.0052 -0.0130 -0.0044 0.0051 -0.0088 -0.0100 ( 50.89%) 0.7134* C 4 s( 27.55%)p 2.63( 72.40%)d 0.00( 0.05%) 0.0002 0.5248 -0.0108 0.0005 0.3197 0.0205 -0.7736 -0.0053 -0.1515 0.0014 -0.0140 -0.0031 0.0054 -0.0122 -0.0093 9. (1.97928) BD ( 1) C 3 - H 20 ( 61.29%) 0.7829* C 3 s( 27.98%)p 2.57( 71.96%)d 0.00( 0.06%) -0.0004 0.5287 0.0151 -0.0020 0.7793 -0.0115 0.0293 0.0004 -0.3337 0.0036 -0.0000 -0.0152 0.0002 0.0177 -0.0072 ( 38.71%) 0.6222* H 20 s(100.00%) 1.0000 0.0018 10. (1.98168) BD ( 1) C 4 - C 5 ( 50.29%) 0.7092* C 4 s( 28.42%)p 2.52( 71.54%)d 0.00( 0.04%) 0.0001 0.5330 -0.0103 0.0009 -0.7593 -0.0031 0.1167 0.0169 -0.3534 -0.0069 -0.0039 0.0125 -0.0019 0.0136 -0.0040 ( 49.71%) 0.7050* C 5 s( 27.58%)p 2.62( 72.38%)d 0.00( 0.04%) 0.0003 0.5251 -0.0107 0.0012 0.7364 0.0147 -0.1894 0.0047 0.3812 -0.0052 -0.0058 0.0144 -0.0027 0.0122 -0.0043 11. (1.97370) BD ( 1) C 4 - H 18 ( 62.21%) 0.7887* C 4 s( 22.71%)p 3.40( 77.23%)d 0.00( 0.06%) -0.0001 0.4765 0.0091 -0.0007 -0.0487 0.0130 0.1332 0.0092 0.8671 -0.0064 -0.0003 -0.0004 0.0062 -0.0003 0.0240 ( 37.79%) 0.6148* H 18 s(100.00%) 1.0000 0.0027 12. (1.98212) BD ( 1) C 4 - H 19 ( 62.17%) 0.7885* C 4 s( 21.34%)p 3.68( 78.59%)d 0.00( 0.07%) -0.0001 0.4618 0.0090 -0.0006 0.5636 -0.0092 0.6072 -0.0034 -0.3149 0.0175 0.0202 -0.0107 -0.0101 -0.0000 -0.0074 ( 37.83%) 0.6151* H 19 s(100.00%) 1.0000 0.0008 13. (1.98447) BD ( 1) C 5 - C 6 ( 49.61%) 0.7043* C 5 s( 27.69%)p 2.61( 72.26%)d 0.00( 0.04%) 0.0002 0.5261 -0.0117 0.0011 -0.6646 -0.0145 -0.0697 0.0078 0.5252 -0.0011 0.0017 -0.0178 -0.0010 0.0103 0.0012 ( 50.39%) 0.7099* C 6 s( 28.62%)p 2.49( 71.34%)d 0.00( 0.04%) 0.0001 0.5349 -0.0106 0.0009 0.6711 0.0054 -0.0289 0.0153 -0.5117 -0.0055 -0.0007 -0.0160 -0.0001 0.0108 0.0011 14. (1.97988) BD ( 1) C 5 - H 16 ( 62.02%) 0.7875* C 5 s( 20.89%)p 3.78( 79.04%)d 0.00( 0.07%) -0.0002 0.4569 0.0112 -0.0008 0.0419 -0.0027 0.8382 -0.0170 -0.2928 -0.0107 0.0022 -0.0006 -0.0141 -0.0207 -0.0082 ( 37.98%) 0.6163* H 16 s(100.00%) 1.0000 0.0010 15. (1.98416) BD ( 1) C 5 - H 17 ( 62.32%) 0.7895* C 5 s( 23.86%)p 3.19( 76.08%)d 0.00( 0.06%) 0.0001 -0.4884 -0.0079 0.0010 0.1149 -0.0012 0.5051 -0.0173 0.7015 0.0033 -0.0029 -0.0046 -0.0185 0.0054 -0.0144 ( 37.68%) 0.6138* H 17 s(100.00%) -1.0000 -0.0016 16. (1.98396) BD ( 1) C 6 - C 7 ( 50.95%) 0.7138* C 6 s( 27.83%)p 2.59( 72.12%)d 0.00( 0.05%) 0.0002 0.5274 -0.0120 0.0004 -0.5725 -0.0197 -0.6046 -0.0000 -0.1657 0.0065 0.0182 0.0053 0.0034 0.0006 -0.0096 ( 49.05%) 0.7004* C 7 s( 33.35%)p 2.00( 66.61%)d 0.00( 0.04%) -0.0001 0.5775 -0.0009 0.0006 0.6087 -0.0117 0.5291 0.0214 0.1227 0.0078 0.0154 0.0036 0.0040 0.0030 -0.0107 17. (1.97075) BD ( 1) C 6 - H 14 ( 62.19%) 0.7886* C 6 s( 22.67%)p 3.41( 77.27%)d 0.00( 0.06%) -0.0001 0.4760 0.0097 -0.0006 0.2574 -0.0093 -0.0584 0.0127 0.8383 -0.0016 -0.0003 0.0097 -0.0020 0.0011 0.0227 ( 37.81%) 0.6149* H 14 s(100.00%) 1.0000 0.0030 18. (1.97820) BD ( 1) C 6 - H 15 ( 62.28%) 0.7892* C 6 s( 20.90%)p 3.78( 79.03%)d 0.00( 0.07%) -0.0001 0.4571 0.0100 -0.0005 -0.3929 0.0104 0.7929 -0.0095 -0.0831 0.0113 -0.0192 0.0024 -0.0025 -0.0126 -0.0122 ( 37.72%) 0.6141* H 15 s(100.00%) 1.0000 0.0011 19. (1.98615) BD ( 1) C 7 - C 8 ( 50.01%) 0.7071* C 7 s( 39.10%)p 1.56( 60.86%)d 0.00( 0.04%) 0.0000 0.6250 -0.0174 0.0014 0.0973 -0.0170 -0.7465 -0.0308 -0.2015 -0.0078 -0.0044 -0.0013 0.0083 -0.0143 -0.0086 ( 49.99%) 0.7071* C 8 s( 39.00%)p 1.56( 60.96%)d 0.00( 0.04%) 0.0000 0.6243 -0.0173 0.0011 -0.0378 -0.0260 0.7457 0.0286 0.2250 0.0064 -0.0000 -0.0002 0.0090 -0.0150 -0.0084 20. (1.96933) BD ( 2) C 7 - C 8 ( 50.08%) 0.7077* C 7 s( 0.05%)p99.99( 99.89%)d 1.36( 0.06%) -0.0000 -0.0212 -0.0016 -0.0001 0.0604 -0.0005 -0.2692 0.0084 0.9604 -0.0215 -0.0022 0.0015 -0.0209 -0.0066 -0.0112 ( 49.92%) 0.7066* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0046 0.0028 0.0002 0.0533 -0.0034 -0.2825 0.0087 0.9571 -0.0231 0.0017 -0.0015 0.0208 0.0070 0.0112 21. (1.97737) BD ( 1) C 7 - H 13 ( 61.31%) 0.7830* C 7 s( 27.50%)p 2.63( 72.44%)d 0.00( 0.06%) 0.0004 -0.5242 -0.0160 0.0018 0.7843 -0.0115 -0.2972 0.0043 -0.1442 0.0029 0.0123 0.0072 -0.0031 -0.0163 0.0117 ( 38.69%) 0.6221* H 13 s(100.00%) -1.0000 -0.0017 22. (1.98171) BD ( 1) C 8 - C 9 ( 49.11%) 0.7008* C 8 s( 33.09%)p 2.02( 66.87%)d 0.00( 0.04%) -0.0000 0.5752 0.0004 0.0009 0.6965 -0.0078 -0.3990 -0.0244 -0.1539 -0.0110 -0.0130 -0.0053 0.0036 0.0085 -0.0108 ( 50.89%) 0.7133* C 9 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0121 0.0006 -0.7243 -0.0203 0.4156 -0.0056 0.1708 -0.0094 -0.0158 -0.0066 0.0030 0.0084 -0.0095 23. (1.97821) BD ( 1) C 8 - H 12 ( 61.37%) 0.7834* C 8 s( 27.89%)p 2.58( 72.05%)d 0.00( 0.06%) 0.0004 -0.5279 -0.0149 0.0017 0.7136 -0.0109 0.4503 -0.0061 0.0906 -0.0025 -0.0182 -0.0038 -0.0027 -0.0095 0.0120 ( 38.63%) 0.6215* H 12 s(100.00%) -1.0000 -0.0019 24. (1.98278) BD ( 1) C 9 - H 10 ( 62.18%) 0.7886* C 9 s( 22.09%)p 3.52( 77.84%)d 0.00( 0.06%) 0.0002 -0.4700 -0.0066 0.0009 0.1852 -0.0075 0.8484 -0.0140 0.1546 0.0093 -0.0092 -0.0013 -0.0080 0.0193 0.0111 ( 37.82%) 0.6149* H 10 s(100.00%) -1.0000 -0.0012 25. (1.97179) BD ( 1) C 9 - H 11 ( 62.54%) 0.7908* C 9 s( 23.05%)p 3.34( 76.89%)d 0.00( 0.06%) 0.0001 -0.4800 -0.0105 0.0007 -0.3571 0.0075 -0.3210 0.0198 0.7334 0.0035 -0.0055 0.0126 0.0137 0.0004 -0.0149 ( 37.46%) 0.6121* H 11 s(100.00%) -1.0000 -0.0024 26. (1.99926) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 27. (1.99902) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 -0.0003 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 28. (1.99902) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 -0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 29. (1.99929) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0002 -0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 30. (1.99930) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 -0.0000 0.0002 -0.0000 -0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 31. (1.99928) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0002 -0.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 32. (1.99904) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0003 0.0000 0.0002 0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 33. (1.99903) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 34. (1.99926) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 35. (0.00463) RY*( 1) C 1 s( 0.65%)p99.99( 94.70%)d 7.17( 4.65%) 0.0000 -0.0139 0.0785 0.0118 0.0015 0.0478 -0.0364 -0.9698 0.0048 0.0538 -0.0704 -0.0102 0.2025 0.0211 0.0002 36. (0.00240) RY*( 2) C 1 s( 1.51%)p57.53( 86.94%)d 7.64( 11.55%) -0.0000 0.0043 0.1190 0.0306 -0.0123 0.8361 0.0012 0.0167 -0.0044 -0.4122 -0.0401 -0.0898 -0.0532 -0.1947 0.2551 37. (0.00059) RY*( 3) C 1 s( 18.39%)p 2.71( 49.77%)d 1.73( 31.83%) -0.0000 0.0071 0.4262 0.0469 0.0145 -0.4996 0.0049 -0.0289 -0.0102 -0.4970 -0.1736 -0.3864 -0.1095 -0.2413 0.2620 38. (0.00050) RY*( 4) C 1 s( 30.24%)p 1.58( 47.68%)d 0.73( 22.08%) -0.0000 -0.0086 0.5493 -0.0239 -0.0042 0.1180 -0.0045 0.0733 -0.0211 0.6760 0.2392 -0.2397 0.0256 -0.2256 0.2337 39. (0.00029) RY*( 5) C 1 s( 0.58%)p14.86( 8.65%)d99.99( 90.76%) 0.0000 -0.0037 0.0746 -0.0154 -0.0059 0.1028 0.0046 -0.0003 -0.0018 0.2755 -0.8056 -0.0594 -0.4360 0.2533 0.0298 40. (0.00020) RY*( 6) C 1 s( 35.42%)p 0.07( 2.34%)d 1.76( 62.23%) -0.0000 0.0051 0.5916 0.0651 0.0170 -0.0317 0.0026 0.0435 0.0022 -0.1422 -0.0129 0.7635 0.0350 0.1945 0.0108 41. (0.00007) RY*( 7) C 1 s( 16.32%)p 0.20( 3.23%)d 4.93( 80.44%) 42. (0.00003) RY*( 8) C 1 s( 14.27%)p 0.30( 4.23%)d 5.71( 81.50%) 43. (0.00000) RY*( 9) C 1 s( 77.66%)p 0.02( 1.82%)d 0.26( 20.52%) 44. (0.00001) RY*(10) C 1 s( 4.96%)p 0.17( 0.82%)d18.99( 94.22%) 45. (0.00426) RY*( 1) C 2 s( 0.24%)p99.99( 91.47%)d34.44( 8.28%) -0.0000 0.0117 0.0471 -0.0069 -0.0144 -0.7085 0.0233 0.5858 0.0013 0.2622 -0.2091 0.0583 0.1120 -0.1475 -0.0377 46. (0.00256) RY*( 2) C 2 s( 2.00%)p42.54( 84.99%)d 6.51( 13.01%) -0.0000 -0.0117 0.1387 0.0246 0.0048 0.5455 -0.0043 0.3297 0.0305 0.6653 -0.1138 -0.2515 -0.0760 -0.1282 0.1780 47. (0.00235) RY*( 3) C 2 s( 8.38%)p10.55( 88.44%)d 0.38( 3.18%) -0.0000 0.0092 0.2888 -0.0175 0.0314 -0.3749 0.0260 -0.6806 -0.0011 0.5282 0.0779 -0.0785 -0.0946 -0.0930 0.0443 48. (0.00042) RY*( 4) C 2 s( 84.21%)p 0.09( 7.44%)d 0.10( 8.35%) -0.0000 -0.0003 0.9063 0.1442 -0.0026 0.0737 0.0192 0.0796 -0.0008 -0.2496 -0.1565 -0.0017 0.1572 0.1662 -0.0814 49. (0.00016) RY*( 5) C 2 s( 9.54%)p 0.25( 2.42%)d 9.23( 88.04%) 0.0000 0.0004 0.1781 0.2524 -0.0114 0.0500 -0.0161 0.1228 0.0082 -0.0783 0.4541 0.3739 -0.3829 -0.6203 -0.0551 50. (0.00004) RY*( 6) C 2 s( 3.53%)p 2.19( 7.74%)d25.15( 88.73%) 51. (0.00002) RY*( 7) C 2 s( 0.21%)p52.19( 10.90%)d99.99( 88.89%) 52. (0.00002) RY*( 8) C 2 s( 0.07%)p25.24( 1.78%)d99.99( 98.14%) 53. (0.00002) RY*( 9) C 2 s( 90.95%)p 0.02( 1.49%)d 0.08( 7.56%) 54. (0.00001) RY*(10) C 2 s( 0.89%)p 3.93( 3.49%)d99.99( 95.62%) 55. (0.00476) RY*( 1) C 3 s( 0.09%)p99.99( 93.17%)d77.95( 6.74%) 0.0000 0.0115 0.0260 -0.0076 -0.0274 -0.9004 0.0010 0.2478 0.0055 0.2426 0.0465 -0.0815 -0.0496 0.2364 0.0153 56. (0.00232) RY*( 2) C 3 s( 8.95%)p 9.67( 86.63%)d 0.49( 4.42%) -0.0000 0.0073 0.2991 -0.0004 0.0012 0.3282 -0.0334 0.7599 0.0190 0.4238 0.1389 -0.0553 0.1378 -0.0348 0.0405 57. (0.00216) RY*( 3) C 3 s( 0.13%)p99.99( 89.98%)d77.56( 9.90%) 0.0000 -0.0064 -0.0063 0.0346 0.0084 0.0777 0.0229 -0.5345 0.0210 0.7791 0.0684 -0.0779 0.2708 0.0692 0.1003 58. (0.00051) RY*( 4) C 3 s( 71.75%)p 0.08( 6.02%)d 0.31( 22.23%) 0.0000 0.0007 0.8394 0.1134 -0.0186 -0.0257 -0.0118 -0.1796 0.0079 -0.1635 -0.3773 -0.0781 0.1238 0.2371 0.0476 59. (0.00015) RY*( 5) C 3 s( 18.24%)p 0.17( 3.02%)d 4.32( 78.74%) 0.0000 -0.0013 0.3438 0.2534 -0.0041 0.0095 0.0195 -0.1723 -0.0016 0.0020 0.7061 0.0375 -0.5332 -0.0541 0.0138 60. (0.00002) RY*( 6) C 3 s( 92.81%)p 0.01( 0.77%)d 0.07( 6.42%) 61. (0.00002) RY*( 7) C 3 s( 0.27%)p 2.29( 0.62%)d99.99( 99.11%) 62. (0.00002) RY*( 8) C 3 s( 0.55%)p18.10( 9.95%)d99.99( 89.50%) 63. (0.00001) RY*( 9) C 3 s( 3.88%)p 1.67( 6.50%)d23.08( 89.62%) 64. (0.00001) RY*(10) C 3 s( 3.34%)p 1.06( 3.53%)d27.91( 93.13%) 65. (0.00475) RY*( 1) C 4 s( 0.16%)p99.99( 96.33%)d21.83( 3.51%) 0.0000 -0.0094 0.0378 0.0096 0.0158 0.6956 0.0186 0.3255 -0.0195 -0.6103 -0.1162 0.0412 0.0335 0.0323 0.1333 66. (0.00188) RY*( 2) C 4 s( 0.45%)p99.99( 81.38%)d40.60( 18.17%) -0.0000 0.0071 0.0641 0.0178 -0.0109 0.1087 0.0019 -0.8347 -0.0072 -0.3241 0.3268 0.0547 0.1819 -0.0226 0.1958 67. (0.00070) RY*( 3) C 4 s( 18.95%)p 3.38( 64.13%)d 0.89( 16.92%) -0.0000 0.0057 0.4345 0.0263 0.0074 -0.5806 -0.0157 0.3048 -0.0099 -0.4592 0.1653 0.0051 0.2375 -0.2186 0.1940 68. (0.00048) RY*( 4) C 4 s( 15.32%)p 1.30( 19.86%)d 4.23( 64.83%) -0.0000 -0.0037 0.3912 0.0099 -0.0107 0.2522 -0.0081 0.1100 -0.0082 0.3501 0.2318 -0.4063 0.5695 0.3239 0.0136 69. (0.00021) RY*( 5) C 4 s( 51.35%)p 0.12( 5.96%)d 0.83( 42.68%) -0.0000 0.0001 0.7134 0.0678 -0.0059 0.1697 -0.0146 -0.0362 0.0003 0.1710 0.1460 0.4044 -0.4732 0.0705 -0.1146 70. (0.00019) RY*( 6) C 4 s( 1.79%)p 8.34( 14.94%)d46.47( 83.27%) 0.0000 -0.0023 0.1324 -0.0199 -0.0184 0.2488 0.0132 -0.0338 -0.0108 0.2928 -0.1248 -0.0817 0.1104 -0.8736 0.1874 71. (0.00005) RY*( 7) C 4 s( 24.30%)p 0.35( 8.53%)d 2.76( 67.17%) 72. (0.00002) RY*( 8) C 4 s( 7.17%)p 0.84( 6.06%)d12.10( 86.77%) 73. (0.00001) RY*( 9) C 4 s( 74.34%)p 0.02( 1.77%)d 0.32( 23.89%) 74. (0.00001) RY*(10) C 4 s( 6.15%)p 0.21( 1.28%)d15.06( 92.57%) 75. (0.00397) RY*( 1) C 5 s( 0.80%)p99.99( 95.31%)d 4.84( 3.89%) 0.0000 -0.0042 0.0881 0.0157 0.0037 0.0926 0.0299 0.9374 0.0039 0.2547 0.0005 0.0257 0.1579 0.0539 0.1019 76. (0.00200) RY*( 2) C 5 s( 2.49%)p33.02( 82.33%)d 6.09( 15.18%) -0.0000 0.0097 0.1566 0.0178 -0.0047 0.3913 -0.0027 -0.2721 0.0080 0.7720 0.0552 0.0169 -0.0675 -0.2293 0.3022 77. (0.00161) RY*( 3) C 5 s( 0.57%)p99.99( 92.74%)d11.68( 6.69%) -0.0000 0.0033 0.0752 0.0075 0.0146 -0.8908 -0.0028 -0.0251 0.0021 0.3648 0.0058 0.2317 -0.0232 -0.0774 0.0815 78. (0.00041) RY*( 4) C 5 s( 82.98%)p 0.10( 8.31%)d 0.10( 8.71%) -0.0000 -0.0006 0.9082 0.0712 0.0000 -0.0063 -0.0139 0.0220 0.0201 -0.2863 0.1063 0.0229 -0.2105 -0.1324 0.1157 79. (0.00038) RY*( 5) C 5 s( 0.70%)p 0.15( 0.11%)d99.99( 99.19%) -0.0000 0.0001 0.0829 0.0120 -0.0054 0.0159 -0.0023 -0.0010 0.0040 -0.0276 -0.9586 0.0229 0.0801 -0.2569 0.0020 80. (0.00006) RY*( 6) C 5 s( 0.47%)p10.88( 5.12%)d99.99( 94.41%) 81. (0.00006) RY*( 7) C 5 s( 17.25%)p 0.55( 9.54%)d 4.24( 73.20%) 82. (0.00003) RY*( 8) C 5 s( 7.99%)p 0.57( 4.52%)d10.95( 87.49%) 83. (0.00001) RY*( 9) C 5 s( 2.82%)p 0.31( 0.87%)d34.16( 96.31%) 84. (0.00000) RY*(10) C 5 s( 83.88%)p 0.02( 1.39%)d 0.18( 14.72%) 85. (0.00391) RY*( 1) C 6 s( 0.11%)p99.99( 95.64%)d37.88( 4.25%) 0.0000 -0.0100 0.0289 0.0137 -0.0099 -0.7606 0.0251 0.5639 -0.0114 -0.2431 0.0847 -0.0154 -0.0674 0.0872 0.1514 86. (0.00208) RY*( 2) C 6 s( 0.94%)p88.53( 83.66%)d16.29( 15.40%) -0.0000 0.0069 0.0956 0.0163 0.0076 -0.3649 -0.0021 -0.6878 -0.0083 -0.4798 -0.1953 0.0559 0.1891 -0.1570 0.2286 87. (0.00096) RY*( 3) C 6 s( 4.01%)p20.76( 83.22%)d 3.19( 12.77%) -0.0000 0.0043 0.2000 0.0076 -0.0167 0.4964 -0.0030 0.3167 -0.0062 -0.6965 0.1918 0.0836 0.0046 -0.2213 0.1869 88. (0.00051) RY*( 4) C 6 s( 19.91%)p 0.23( 4.56%)d 3.79( 75.53%) -0.0000 -0.0005 0.4458 0.0171 -0.0024 0.0705 -0.0079 0.1518 -0.0144 0.1316 -0.3069 0.4725 0.5112 0.3992 0.1310 89. (0.00027) RY*( 5) C 6 s( 57.81%)p 0.03( 1.91%)d 0.70( 40.28%) -0.0000 0.0012 0.7573 0.0682 0.0007 -0.0405 -0.0216 0.0372 -0.0027 0.1249 -0.2342 -0.4936 -0.1564 -0.2490 -0.1335 90. (0.00013) RY*( 6) C 6 s( 5.83%)p 2.38( 13.86%)d13.78( 80.32%) -0.0000 -0.0011 0.2414 0.0028 0.0194 -0.1418 0.0044 -0.0625 -0.0159 0.3375 0.4694 0.5040 -0.0341 -0.5613 0.1121 91. (0.00004) RY*( 7) C 6 s( 25.11%)p 0.28( 7.09%)d 2.70( 67.81%) 92. (0.00001) RY*( 8) C 6 s( 4.26%)p 0.11( 0.45%)d22.38( 95.29%) 93. (0.00002) RY*( 9) C 6 s( 16.37%)p 0.43( 7.09%)d 4.68( 76.54%) 94. (0.00001) RY*(10) C 6 s( 65.63%)p 0.04( 2.77%)d 0.48( 31.60%) 95. (0.00472) RY*( 1) C 7 s( 0.26%)p99.99( 93.23%)d25.18( 6.51%) 0.0000 0.0089 0.0497 -0.0056 0.0261 0.9401 -0.0051 -0.1141 -0.0056 -0.1866 -0.1862 -0.0907 -0.0291 0.1446 -0.0212 96. (0.00245) RY*( 2) C 7 s( 7.35%)p12.30( 90.39%)d 0.31( 2.27%) -0.0000 0.0107 0.2708 -0.0049 -0.0055 0.1904 -0.0372 0.7448 -0.0009 0.5581 -0.0595 0.0644 0.1085 -0.0318 0.0468 97. (0.00190) RY*( 3) C 7 s( 0.06%)p99.99( 84.08%)d99.99( 15.86%) 0.0000 -0.0028 -0.0028 0.0242 0.0075 0.0575 0.0038 -0.5935 0.0293 0.6960 -0.0572 0.1927 0.2333 0.1786 0.1784 98. (0.00049) RY*( 4) C 7 s( 74.92%)p 0.09( 6.39%)d 0.25( 18.70%) -0.0000 0.0001 0.8562 0.1267 0.0155 -0.1334 -0.0163 -0.1119 -0.0046 -0.1817 0.1203 0.0139 -0.0343 0.4124 0.0321 99. (0.00017) RY*( 5) C 7 s( 15.26%)p 0.21( 3.15%)d 5.35( 81.59%) 0.0000 -0.0003 0.3112 0.2361 0.0104 -0.0867 0.0173 -0.1533 0.0014 -0.0064 -0.6570 -0.1546 0.0097 -0.5975 0.0565 100. (0.00002) RY*( 6) C 7 s( 0.01%)p99.99( 8.88%)d99.99( 91.11%) 101. (0.00001) RY*( 7) C 7 s( 0.15%)p18.73( 2.82%)d99.99( 97.02%) 102. (0.00001) RY*( 8) C 7 s( 8.65%)p 0.81( 6.99%)d 9.76( 84.36%) 103. (0.00002) RY*( 9) C 7 s( 92.91%)p 0.01( 1.15%)d 0.06( 5.95%) 104. (0.00002) RY*(10) C 7 s( 0.45%)p 6.92( 3.11%)d99.99( 96.44%) 105. (0.00443) RY*( 1) C 8 s( 0.63%)p99.99( 91.95%)d11.78( 7.42%) 0.0000 0.0117 0.0785 -0.0012 0.0252 0.9147 0.0139 0.2684 0.0059 0.1001 0.2468 0.0851 -0.0345 0.0675 -0.0166 106. (0.00238) RY*( 2) C 8 s( 7.62%)p11.87( 90.47%)d 0.25( 1.91%) -0.0000 0.0093 0.2758 -0.0083 -0.0167 0.2704 0.0365 -0.7697 0.0058 -0.4873 0.0038 -0.0670 0.0762 -0.0926 0.0162 107. (0.00220) RY*( 3) C 8 s( 0.36%)p99.99( 85.75%)d38.59( 13.89%) 0.0000 -0.0047 0.0550 0.0235 0.0031 -0.0791 -0.0003 0.5113 -0.0303 -0.7674 0.1357 -0.2604 0.1574 0.0664 0.1532 108. (0.00033) RY*( 4) C 8 s( 77.25%)p 0.07( 5.52%)d 0.22( 17.23%) -0.0000 0.0003 0.8670 0.1441 0.0099 -0.1512 0.0175 0.1022 0.0050 0.1466 -0.0136 -0.0056 -0.1547 0.3842 -0.0225 109. (0.00018) RY*( 5) C 8 s( 14.24%)p 0.22( 3.09%)d 5.80( 82.67%) 0.0000 -0.0026 0.3127 0.2113 0.0121 -0.0996 -0.0165 0.1387 -0.0023 0.0367 0.2633 0.2246 0.0640 -0.8378 -0.0300 110. (0.00002) RY*( 6) C 8 s( 1.47%)p 5.73( 8.41%)d61.39( 90.13%) 111. (0.00001) RY*( 7) C 8 s( 0.47%)p17.83( 8.29%)d99.99( 91.24%) 112. (0.00001) RY*( 8) C 8 s( 0.87%)p 4.37( 3.83%)d99.99( 95.30%) 113. (0.00002) RY*( 9) C 8 s( 97.04%)p 0.01( 0.73%)d 0.02( 2.23%) 114. (0.00002) RY*(10) C 8 s( 0.07%)p28.84( 2.14%)d99.99( 97.78%) 115. (0.00465) RY*( 1) C 9 s( 0.48%)p99.99( 95.17%)d 9.14( 4.36%) 0.0000 -0.0136 0.0666 0.0122 -0.0079 -0.5164 -0.0309 -0.8230 0.0067 0.0820 0.0058 -0.0141 -0.1350 0.1168 0.1071 116. (0.00201) RY*( 2) C 9 s( 2.30%)p35.36( 81.29%)d 7.14( 16.41%) -0.0000 0.0027 0.1485 0.0302 0.0077 -0.7027 0.0020 0.4626 0.0069 0.3239 0.1206 -0.1382 0.1587 -0.2198 0.2388 117. (0.00079) RY*( 3) C 9 s( 18.16%)p 3.38( 61.36%)d 1.13( 20.48%) -0.0000 0.0064 0.4254 0.0236 -0.0182 0.4359 0.0021 -0.1591 0.0087 0.6308 -0.1695 -0.2606 -0.0551 -0.2019 0.2537 118. (0.00040) RY*( 4) C 9 s( 2.91%)p 1.36( 3.98%)d31.96( 93.11%) -0.0000 -0.0002 0.1701 -0.0144 0.0018 0.0924 0.0003 -0.0688 0.0102 -0.1624 0.4537 -0.6182 0.4479 0.3771 -0.0163 119. (0.00033) RY*( 5) C 9 s( 58.43%)p 0.48( 28.20%)d 0.23( 13.37%) -0.0000 -0.0024 0.7641 0.0187 -0.0031 -0.0112 0.0121 -0.0100 0.0135 -0.5305 -0.0149 0.2531 0.0652 -0.2101 0.1451 120. (0.00014) RY*( 6) C 9 s( 5.30%)p 3.23( 17.12%)d14.65( 77.59%) 0.0000 0.0048 0.1890 0.1312 -0.0117 0.0574 0.0109 -0.0237 -0.0139 0.4085 0.4679 0.6101 0.2193 0.2423 -0.2791 121. (0.00007) RY*( 7) C 9 s( 16.22%)p 0.29( 4.70%)d 4.88( 79.08%) 122. (0.00002) RY*( 8) C 9 s( 2.78%)p 1.42( 3.95%)d33.53( 93.27%) 123. (0.00001) RY*( 9) C 9 s( 2.41%)p 1.38( 3.32%)d39.17( 94.28%) 124. (0.00001) RY*(10) C 9 s( 91.01%)p 0.01( 1.14%)d 0.09( 7.84%) 125. (0.00123) RY*( 1) H 10 s(100.00%) -0.0012 1.0000 126. (0.00118) RY*( 1) H 11 s(100.00%) -0.0024 1.0000 127. (0.00110) RY*( 1) H 12 s(100.00%) -0.0019 1.0000 128. (0.00113) RY*( 1) H 13 s(100.00%) -0.0017 1.0000 129. (0.00133) RY*( 1) H 14 s(100.00%) -0.0030 1.0000 130. (0.00127) RY*( 1) H 15 s(100.00%) -0.0011 1.0000 131. (0.00126) RY*( 1) H 16 s(100.00%) -0.0010 1.0000 132. (0.00117) RY*( 1) H 17 s(100.00%) -0.0016 1.0000 133. (0.00135) RY*( 1) H 18 s(100.00%) -0.0027 1.0000 134. (0.00121) RY*( 1) H 19 s(100.00%) -0.0008 1.0000 135. (0.00106) RY*( 1) H 20 s(100.00%) -0.0018 1.0000 136. (0.00110) RY*( 1) H 21 s(100.00%) -0.0021 1.0000 137. (0.00115) RY*( 1) H 22 s(100.00%) -0.0015 1.0000 138. (0.00140) RY*( 1) H 23 s(100.00%) -0.0018 1.0000 139. (0.01740) BD*( 1) C 1 - C 2 ( 49.16%) 0.7011* C 1 s( 26.66%)p 2.75( 73.30%)d 0.00( 0.05%) -0.0002 -0.5162 0.0101 -0.0007 -0.7962 -0.0181 -0.0956 0.0107 0.2989 -0.0101 -0.0042 0.0133 0.0015 -0.0152 0.0063 ( 50.84%) -0.7130* C 2 s( 32.69%)p 2.06( 67.27%)d 0.00( 0.04%) 0.0000 -0.5718 -0.0030 -0.0011 0.7448 -0.0014 0.1164 0.0235 -0.3220 -0.0102 -0.0031 0.0125 0.0012 -0.0131 0.0078 140. (0.01878) BD*( 1) C 1 - C 9 ( 50.01%) 0.7071* C 1 s( 27.15%)p 2.68( 72.81%)d 0.00( 0.04%) 0.0002 0.5210 -0.0095 0.0011 -0.5701 -0.0133 -0.0424 -0.0113 -0.6332 -0.0015 0.0005 0.0165 0.0007 0.0058 0.0097 ( 49.99%) -0.7071* C 9 s( 27.61%)p 2.62( 72.35%)d 0.00( 0.04%) 0.0003 0.5254 -0.0090 0.0013 0.5589 0.0057 0.0521 -0.0130 0.6389 0.0068 0.0018 0.0164 0.0019 0.0064 0.0083 141. (0.01123) BD*( 1) C 1 - H 22 ( 37.69%) 0.6139* C 1 s( 22.92%)p 3.36( 77.01%)d 0.00( 0.06%) -0.0001 0.4788 0.0053 -0.0009 -0.0417 -0.0023 -0.7332 0.0191 0.4800 0.0055 0.0010 -0.0006 -0.0198 -0.0150 -0.0009 ( 62.31%) -0.7893* H 22 s(100.00%) 1.0000 0.0015 142. (0.01461) BD*( 1) C 1 - H 23 ( 37.95%) 0.6161* C 1 s( 23.26%)p 3.30( 76.68%)d 0.00( 0.06%) 0.0001 -0.4822 -0.0106 0.0006 0.1952 -0.0002 -0.6705 0.0236 -0.5276 -0.0151 0.0061 0.0047 -0.0199 0.0119 -0.0013 ( 62.05%) -0.7877* H 23 s(100.00%) -1.0000 -0.0018 143. (0.01531) BD*( 1) C 2 - C 3 ( 49.90%) 0.7064* C 2 s( 39.02%)p 1.56( 60.95%)d 0.00( 0.04%) -0.0000 -0.6244 0.0178 -0.0016 -0.3070 -0.0340 -0.7022 -0.0169 0.1431 0.0125 -0.0100 0.0026 0.0057 0.0121 0.0092 ( 50.10%) -0.7078* C 3 s( 38.87%)p 1.57( 61.09%)d 0.00( 0.04%) -0.0001 -0.6232 0.0175 -0.0015 0.3320 -0.0063 0.6904 0.0374 -0.1504 -0.0010 -0.0126 0.0037 0.0058 0.0092 0.0091 144. (0.04915) BD*( 2) C 2 - C 3 ( 50.44%) 0.7102* C 2 s( 0.01%)p99.99( 99.92%)d 5.24( 0.07%) -0.0000 0.0091 -0.0066 -0.0006 0.4017 -0.0137 0.0029 0.0006 0.9149 -0.0228 0.0093 0.0077 0.0211 0.0034 -0.0074 ( 49.56%) -0.7040* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.06%) -0.0000 -0.0040 -0.0050 -0.0006 0.3956 -0.0120 0.0060 0.0000 0.9177 -0.0215 -0.0085 -0.0073 -0.0204 -0.0041 0.0075 145. (0.01545) BD*( 1) C 2 - H 21 ( 38.67%) 0.6218* C 2 s( 28.25%)p 2.54( 71.69%)d 0.00( 0.06%) -0.0004 0.5314 0.0131 -0.0023 0.4336 -0.0046 -0.7010 0.0098 -0.1934 0.0037 -0.0172 -0.0059 0.0089 -0.0087 -0.0102 ( 61.33%) -0.7832* H 21 s(100.00%) 1.0000 0.0021 146. (0.01914) BD*( 1) C 3 - C 4 ( 50.89%) 0.7134* C 3 s( 33.14%)p 2.02( 66.82%)d 0.00( 0.04%) -0.0001 0.5757 -0.0001 0.0006 -0.3531 0.0204 0.7213 0.0183 0.1501 -0.0052 -0.0130 -0.0044 0.0051 -0.0088 -0.0100 ( 49.11%) -0.7008* C 4 s( 27.55%)p 2.63( 72.40%)d 0.00( 0.05%) 0.0002 0.5248 -0.0108 0.0005 0.3197 0.0205 -0.7736 -0.0053 -0.1515 0.0014 -0.0140 -0.0031 0.0054 -0.0122 -0.0093 147. (0.01322) BD*( 1) C 3 - H 20 ( 38.71%) 0.6222* C 3 s( 27.98%)p 2.57( 71.96%)d 0.00( 0.06%) 0.0004 -0.5287 -0.0151 0.0020 -0.7793 0.0115 -0.0293 -0.0004 0.3337 -0.0036 0.0000 0.0152 -0.0002 -0.0177 0.0072 ( 61.29%) -0.7829* H 20 s(100.00%) -1.0000 -0.0018 148. (0.01610) BD*( 1) C 4 - C 5 ( 49.71%) 0.7050* C 4 s( 28.42%)p 2.52( 71.54%)d 0.00( 0.04%) -0.0001 -0.5330 0.0103 -0.0009 0.7593 0.0031 -0.1167 -0.0169 0.3534 0.0069 0.0039 -0.0125 0.0019 -0.0136 0.0040 ( 50.29%) -0.7092* C 5 s( 27.58%)p 2.62( 72.38%)d 0.00( 0.04%) -0.0003 -0.5251 0.0107 -0.0012 -0.7364 -0.0147 0.1894 -0.0047 -0.3812 0.0052 0.0058 -0.0144 0.0027 -0.0122 0.0043 149. (0.01635) BD*( 1) C 4 - H 18 ( 37.79%) 0.6148* C 4 s( 22.71%)p 3.40( 77.23%)d 0.00( 0.06%) 0.0001 -0.4765 -0.0091 0.0007 0.0487 -0.0130 -0.1332 -0.0092 -0.8671 0.0064 0.0003 0.0004 -0.0062 0.0003 -0.0240 ( 62.21%) -0.7887* H 18 s(100.00%) -1.0000 -0.0027 150. (0.00769) BD*( 1) C 4 - H 19 ( 37.83%) 0.6151* C 4 s( 21.34%)p 3.68( 78.59%)d 0.00( 0.07%) 0.0001 -0.4618 -0.0090 0.0006 -0.5636 0.0092 -0.6072 0.0034 0.3149 -0.0175 -0.0202 0.0107 0.0101 0.0000 0.0074 ( 62.17%) -0.7885* H 19 s(100.00%) -1.0000 -0.0008 151. (0.01606) BD*( 1) C 5 - C 6 ( 50.39%) 0.7099* C 5 s( 27.69%)p 2.61( 72.26%)d 0.00( 0.04%) 0.0002 0.5261 -0.0117 0.0011 -0.6646 -0.0145 -0.0697 0.0078 0.5252 -0.0011 0.0017 -0.0178 -0.0010 0.0103 0.0012 ( 49.61%) -0.7043* C 6 s( 28.62%)p 2.49( 71.34%)d 0.00( 0.04%) 0.0001 0.5349 -0.0106 0.0009 0.6711 0.0054 -0.0289 0.0153 -0.5117 -0.0055 -0.0007 -0.0160 -0.0001 0.0108 0.0011 152. (0.00856) BD*( 1) C 5 - H 16 ( 37.98%) 0.6163* C 5 s( 20.89%)p 3.78( 79.04%)d 0.00( 0.07%) 0.0002 -0.4569 -0.0112 0.0008 -0.0419 0.0027 -0.8382 0.0170 0.2928 0.0107 -0.0022 0.0006 0.0141 0.0207 0.0082 ( 62.02%) -0.7875* H 16 s(100.00%) -1.0000 -0.0010 153. (0.01229) BD*( 1) C 5 - H 17 ( 37.68%) 0.6138* C 5 s( 23.86%)p 3.19( 76.08%)d 0.00( 0.06%) -0.0001 0.4884 0.0079 -0.0010 -0.1149 0.0012 -0.5051 0.0173 -0.7015 -0.0033 0.0029 0.0046 0.0185 -0.0054 0.0144 ( 62.32%) -0.7895* H 17 s(100.00%) 1.0000 0.0016 154. (0.01952) BD*( 1) C 6 - C 7 ( 49.05%) 0.7004* C 6 s( 27.83%)p 2.59( 72.12%)d 0.00( 0.05%) -0.0002 -0.5274 0.0120 -0.0004 0.5725 0.0197 0.6046 0.0000 0.1657 -0.0065 -0.0182 -0.0053 -0.0034 -0.0006 0.0096 ( 50.95%) -0.7138* C 7 s( 33.35%)p 2.00( 66.61%)d 0.00( 0.04%) 0.0001 -0.5775 0.0009 -0.0006 -0.6087 0.0117 -0.5291 -0.0214 -0.1227 -0.0078 -0.0154 -0.0036 -0.0040 -0.0030 0.0107 155. (0.01793) BD*( 1) C 6 - H 14 ( 37.81%) 0.6149* C 6 s( 22.67%)p 3.41( 77.27%)d 0.00( 0.06%) 0.0001 -0.4760 -0.0097 0.0006 -0.2574 0.0093 0.0584 -0.0127 -0.8383 0.0016 0.0003 -0.0097 0.0020 -0.0011 -0.0227 ( 62.19%) -0.7886* H 14 s(100.00%) -1.0000 -0.0030 156. (0.00942) BD*( 1) C 6 - H 15 ( 37.72%) 0.6141* C 6 s( 20.90%)p 3.78( 79.03%)d 0.00( 0.07%) 0.0001 -0.4571 -0.0100 0.0005 0.3929 -0.0104 -0.7929 0.0095 0.0831 -0.0113 0.0192 -0.0024 0.0025 0.0126 0.0122 ( 62.28%) -0.7892* H 15 s(100.00%) -1.0000 -0.0011 157. (0.01611) BD*( 1) C 7 - C 8 ( 49.99%) 0.7071* C 7 s( 39.10%)p 1.56( 60.86%)d 0.00( 0.04%) -0.0000 -0.6250 0.0174 -0.0014 -0.0973 0.0170 0.7465 0.0308 0.2015 0.0078 0.0044 0.0013 -0.0083 0.0143 0.0086 ( 50.01%) -0.7071* C 8 s( 39.00%)p 1.56( 60.96%)d 0.00( 0.04%) -0.0000 -0.6243 0.0173 -0.0011 0.0378 0.0260 -0.7457 -0.0286 -0.2250 -0.0064 0.0000 0.0002 -0.0090 0.0150 0.0084 158. (0.05229) BD*( 2) C 7 - C 8 ( 49.92%) 0.7066* C 7 s( 0.05%)p99.99( 99.89%)d 1.36( 0.06%) 0.0000 0.0212 0.0016 0.0001 -0.0604 0.0005 0.2692 -0.0084 -0.9604 0.0215 0.0022 -0.0015 0.0209 0.0066 0.0112 ( 50.08%) -0.7077* C 8 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 0.0046 -0.0028 -0.0002 -0.0533 0.0034 0.2825 -0.0087 -0.9571 0.0231 -0.0017 0.0015 -0.0208 -0.0070 -0.0112 159. (0.01225) BD*( 1) C 7 - H 13 ( 38.69%) 0.6221* C 7 s( 27.50%)p 2.63( 72.44%)d 0.00( 0.06%) -0.0004 0.5242 0.0160 -0.0018 -0.7843 0.0115 0.2972 -0.0043 0.1442 -0.0029 -0.0123 -0.0072 0.0031 0.0163 -0.0117 ( 61.31%) -0.7830* H 13 s(100.00%) 1.0000 0.0017 160. (0.01875) BD*( 1) C 8 - C 9 ( 50.89%) 0.7133* C 8 s( 33.09%)p 2.02( 66.87%)d 0.00( 0.04%) -0.0000 0.5752 0.0004 0.0009 0.6965 -0.0078 -0.3990 -0.0244 -0.1539 -0.0110 -0.0130 -0.0053 0.0036 0.0085 -0.0108 ( 49.11%) -0.7008* C 9 s( 27.25%)p 2.67( 72.71%)d 0.00( 0.05%) 0.0001 0.5219 -0.0121 0.0006 -0.7243 -0.0203 0.4156 -0.0056 0.1708 -0.0094 -0.0158 -0.0066 0.0030 0.0084 -0.0095 161. (0.01364) BD*( 1) C 8 - H 12 ( 38.63%) 0.6215* C 8 s( 27.89%)p 2.58( 72.05%)d 0.00( 0.06%) -0.0004 0.5279 0.0149 -0.0017 -0.7136 0.0109 -0.4503 0.0061 -0.0906 0.0025 0.0182 0.0038 0.0027 0.0095 -0.0120 ( 61.37%) -0.7834* H 12 s(100.00%) 1.0000 0.0019 162. (0.00947) BD*( 1) C 9 - H 10 ( 37.82%) 0.6149* C 9 s( 22.09%)p 3.52( 77.84%)d 0.00( 0.06%) -0.0002 0.4700 0.0066 -0.0009 -0.1852 0.0075 -0.8484 0.0140 -0.1546 -0.0093 0.0092 0.0013 0.0080 -0.0193 -0.0111 ( 62.18%) -0.7886* H 10 s(100.00%) 1.0000 0.0012 163. (0.01635) BD*( 1) C 9 - H 11 ( 37.46%) 0.6121* C 9 s( 23.05%)p 3.34( 76.89%)d 0.00( 0.06%) -0.0001 0.4800 0.0105 -0.0007 0.3571 -0.0075 0.3210 -0.0198 -0.7334 -0.0035 0.0055 -0.0126 -0.0137 -0.0004 0.0149 ( 62.54%) -0.7908* H 11 s(100.00%) 1.0000 0.0024 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 111.5 8.1 109.4 5.9 2.9 66.3 190.7 3.2 2. BD ( 1) C 1 - C 9 139.1 184.2 137.3 185.3 1.9 -- -- -- 4. BD ( 1) C 1 - H 23 51.1 105.1 51.2 106.8 1.3 -- -- -- 5. BD ( 1) C 2 - C 3 100.8 65.7 101.1 64.6 1.0 -- -- -- 6. BD ( 2) C 2 - C 3 100.8 65.7 23.5 0.5 90.5 156.8 180.9 90.5 8. BD ( 1) C 3 - C 4 80.0 115.2 -- -- -- 100.0 293.6 1.5 9. BD ( 1) C 3 - H 20 112.9 0.7 113.3 2.2 1.4 -- -- -- 10. BD ( 1) C 4 - C 5 115.3 168.5 115.0 170.1 1.5 64.1 346.2 2.2 12. BD ( 1) C 4 - H 19 110.3 46.0 109.9 47.4 1.4 -- -- -- 13. BD ( 1) C 5 - C 6 52.7 182.0 52.5 185.2 2.6 127.4 358.9 2.5 15. BD ( 1) C 5 - H 17 146.6 256.6 144.6 256.9 2.0 -- -- -- 16. BD ( 1) C 6 - C 7 99.5 223.2 100.7 225.6 2.6 -- -- -- 17. BD ( 1) C 6 - H 14 15.5 351.5 16.8 349.5 1.4 -- -- -- 18. BD ( 1) C 6 - H 15 94.5 117.2 94.7 116.0 1.2 -- -- -- 19. BD ( 1) C 7 - C 8 105.8 274.9 105.0 275.9 1.3 -- -- -- 20. BD ( 2) C 7 - C 8 105.8 274.9 164.1 102.9 89.9 163.4 100.3 89.3 21. BD ( 1) C 7 - H 13 80.2 160.5 80.3 159.2 1.3 -- -- -- 22. BD ( 1) C 8 - C 9 100.7 329.7 101.5 328.4 1.5 79.2 151.2 1.4 25. BD ( 1) C 9 - H 11 149.1 42.9 147.9 40.8 1.6 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 55. RY*( 1) C 3 1.71 1.78 0.049 1. BD ( 1) C 1 - C 2 / 56. RY*( 2) C 3 0.84 1.35 0.030 1. BD ( 1) C 1 - C 2 /116. RY*( 2) C 9 0.64 1.51 0.028 1. BD ( 1) C 1 - C 2 /140. BD*( 1) C 1 - C 9 0.77 0.99 0.025 1. BD ( 1) C 1 - C 2 /141. BD*( 1) C 1 - H 22 0.66 1.04 0.023 1. BD ( 1) C 1 - C 2 /143. BD*( 1) C 2 - C 3 2.42 1.29 0.050 1. BD ( 1) C 1 - C 2 /147. BD*( 1) C 3 - H 20 2.67 1.07 0.048 1. BD ( 1) C 1 - C 2 /160. BD*( 1) C 8 - C 9 1.58 1.05 0.036 2. BD ( 1) C 1 - C 9 / 46. RY*( 2) C 2 1.09 1.44 0.036 2. BD ( 1) C 1 - C 9 / 47. RY*( 3) C 2 0.51 1.32 0.023 2. BD ( 1) C 1 - C 9 /106. RY*( 2) C 8 0.85 1.31 0.030 2. BD ( 1) C 1 - C 9 /139. BD*( 1) C 1 - C 2 0.95 1.03 0.028 2. BD ( 1) C 1 - C 9 /141. BD*( 1) C 1 - H 22 0.52 1.02 0.021 2. BD ( 1) C 1 - C 9 /144. BD*( 2) C 2 - C 3 3.21 0.65 0.041 2. BD ( 1) C 1 - C 9 /158. BD*( 2) C 7 - C 8 1.61 0.65 0.029 2. BD ( 1) C 1 - C 9 /160. BD*( 1) C 8 - C 9 0.87 1.03 0.027 2. BD ( 1) C 1 - C 9 /161. BD*( 1) C 8 - H 12 1.24 1.05 0.032 2. BD ( 1) C 1 - C 9 /162. BD*( 1) C 9 - H 10 0.52 1.01 0.021 3. BD ( 1) C 1 - H 22 /115. RY*( 1) C 9 0.80 1.51 0.031 3. BD ( 1) C 1 - H 22 /143. BD*( 1) C 2 - C 3 2.81 1.16 0.051 3. BD ( 1) C 1 - H 22 /144. BD*( 2) C 2 - C 3 1.11 0.55 0.022 3. BD ( 1) C 1 - H 22 /163. BD*( 1) C 9 - H 11 1.91 0.91 0.037 4. BD ( 1) C 1 - H 23 / 46. RY*( 2) C 2 0.52 1.33 0.024 4. BD ( 1) C 1 - H 23 /116. RY*( 2) C 9 0.54 1.39 0.025 4. BD ( 1) C 1 - H 23 /139. BD*( 1) C 1 - C 2 0.55 0.92 0.020 4. BD ( 1) C 1 - H 23 /144. BD*( 2) C 2 - C 3 0.79 0.55 0.019 4. BD ( 1) C 1 - H 23 /145. BD*( 1) C 2 - H 21 3.02 0.94 0.048 4. BD ( 1) C 1 - H 23 /162. BD*( 1) C 9 - H 10 1.44 0.91 0.032 5. BD ( 1) C 2 - C 3 / 35. RY*( 1) C 1 1.30 1.77 0.043 5. BD ( 1) C 2 - C 3 / 65. RY*( 1) C 4 1.49 1.72 0.045 5. BD ( 1) C 2 - C 3 /139. BD*( 1) C 1 - C 2 2.01 1.16 0.043 5. BD ( 1) C 2 - C 3 /141. BD*( 1) C 1 - H 22 0.72 1.15 0.026 5. BD ( 1) C 2 - C 3 /145. BD*( 1) C 2 - H 21 1.33 1.18 0.035 5. BD ( 1) C 2 - C 3 /146. BD*( 1) C 3 - C 4 1.88 1.15 0.042 5. BD ( 1) C 2 - C 3 /147. BD*( 1) C 3 - H 20 1.24 1.18 0.034 6. BD ( 2) C 2 - C 3 /140. BD*( 1) C 1 - C 9 3.09 0.64 0.040 6. BD ( 2) C 2 - C 3 /141. BD*( 1) C 1 - H 22 0.98 0.68 0.023 6. BD ( 2) C 2 - C 3 /142. BD*( 1) C 1 - H 23 0.59 0.69 0.018 6. BD ( 2) C 2 - C 3 /148. BD*( 1) C 4 - C 5 2.33 0.64 0.035 6. BD ( 2) C 2 - C 3 /149. BD*( 1) C 4 - H 18 2.61 0.68 0.038 7. BD ( 1) C 2 - H 21 / 35. RY*( 1) C 1 0.80 1.55 0.031 7. BD ( 1) C 2 - H 21 / 55. RY*( 1) C 3 1.31 1.67 0.042 7. BD ( 1) C 2 - H 21 /142. BD*( 1) C 1 - H 23 1.65 0.94 0.035 7. BD ( 1) C 2 - H 21 /143. BD*( 1) C 2 - C 3 1.40 1.18 0.036 7. BD ( 1) C 2 - H 21 /146. BD*( 1) C 3 - C 4 6.00 0.93 0.067 8. BD ( 1) C 3 - C 4 / 45. RY*( 1) C 2 1.49 1.78 0.046 8. BD ( 1) C 3 - C 4 / 47. RY*( 3) C 2 1.02 1.34 0.033 8. BD ( 1) C 3 - C 4 / 75. RY*( 1) C 5 1.10 1.60 0.038 8. BD ( 1) C 3 - C 4 /143. BD*( 1) C 2 - C 3 2.56 1.29 0.051 8. BD ( 1) C 3 - C 4 /145. BD*( 1) C 2 - H 21 2.72 1.07 0.048 8. BD ( 1) C 3 - C 4 /148. BD*( 1) C 4 - C 5 0.69 0.99 0.023 8. BD ( 1) C 3 - C 4 /149. BD*( 1) C 4 - H 18 0.53 1.03 0.021 8. BD ( 1) C 3 - C 4 /152. BD*( 1) C 5 - H 16 0.70 1.03 0.024 9. BD ( 1) C 3 - H 20 / 45. RY*( 1) C 2 1.30 1.67 0.042 9. BD ( 1) C 3 - H 20 / 65. RY*( 1) C 4 0.60 1.49 0.027 9. BD ( 1) C 3 - H 20 /139. BD*( 1) C 1 - C 2 6.10 0.93 0.067 9. BD ( 1) C 3 - H 20 /143. BD*( 1) C 2 - C 3 1.29 1.17 0.035 9. BD ( 1) C 3 - H 20 /148. BD*( 1) C 4 - C 5 1.46 0.88 0.032 9. BD ( 1) C 3 - H 20 /149. BD*( 1) C 4 - H 18 0.53 0.92 0.020 10. BD ( 1) C 4 - C 5 / 56. RY*( 2) C 3 1.09 1.33 0.034 10. BD ( 1) C 4 - C 5 / 85. RY*( 1) C 6 0.75 1.57 0.031 10. BD ( 1) C 4 - C 5 /144. BD*( 2) C 2 - C 3 1.34 0.65 0.027 10. BD ( 1) C 4 - C 5 /146. BD*( 1) C 3 - C 4 0.93 1.02 0.027 10. BD ( 1) C 4 - C 5 /147. BD*( 1) C 3 - H 20 1.04 1.05 0.029 10. BD ( 1) C 4 - C 5 /150. BD*( 1) C 4 - H 19 0.51 1.01 0.020 10. BD ( 1) C 4 - C 5 /151. BD*( 1) C 5 - C 6 0.55 0.97 0.021 10. BD ( 1) C 4 - C 5 /154. BD*( 1) C 6 - C 7 0.74 1.02 0.024 10. BD ( 1) C 4 - C 5 /156. BD*( 1) C 6 - H 15 0.51 1.01 0.020 11. BD ( 1) C 4 - H 18 / 57. RY*( 3) C 3 1.20 1.27 0.035 11. BD ( 1) C 4 - H 18 / 77. RY*( 3) C 5 0.89 1.27 0.030 11. BD ( 1) C 4 - H 18 /144. BD*( 2) C 2 - C 3 3.63 0.55 0.040 11. BD ( 1) C 4 - H 18 /147. BD*( 1) C 3 - H 20 0.92 0.94 0.026 11. BD ( 1) C 4 - H 18 /153. BD*( 1) C 5 - H 17 2.07 0.92 0.039 12. BD ( 1) C 4 - H 19 / 55. RY*( 1) C 3 0.54 1.64 0.027 12. BD ( 1) C 4 - H 19 /143. BD*( 1) C 2 - C 3 4.24 1.16 0.062 12. BD ( 1) C 4 - H 19 /151. BD*( 1) C 5 - C 6 2.31 0.86 0.040 13. BD ( 1) C 5 - C 6 / 65. RY*( 1) C 4 1.13 1.59 0.038 13. BD ( 1) C 5 - C 6 / 96. RY*( 2) C 7 0.97 1.32 0.032 13. BD ( 1) C 5 - C 6 /148. BD*( 1) C 4 - C 5 0.55 0.97 0.021 13. BD ( 1) C 5 - C 6 /150. BD*( 1) C 4 - H 19 0.75 1.01 0.025 13. BD ( 1) C 5 - C 6 /154. BD*( 1) C 6 - C 7 0.92 1.02 0.027 13. BD ( 1) C 5 - C 6 /156. BD*( 1) C 6 - H 15 0.51 1.01 0.020 13. BD ( 1) C 5 - C 6 /158. BD*( 2) C 7 - C 8 0.60 0.66 0.018 13. BD ( 1) C 5 - C 6 /159. BD*( 1) C 7 - H 13 1.28 1.05 0.033 14. BD ( 1) C 5 - H 16 /146. BD*( 1) C 3 - C 4 2.63 0.90 0.044 14. BD ( 1) C 5 - H 16 /154. BD*( 1) C 6 - C 7 2.01 0.90 0.038 14. BD ( 1) C 5 - H 16 /155. BD*( 1) C 6 - H 14 0.63 0.89 0.021 15. BD ( 1) C 5 - H 17 / 66. RY*( 2) C 4 0.68 1.39 0.028 15. BD ( 1) C 5 - H 17 / 86. RY*( 2) C 6 0.67 1.38 0.027 15. BD ( 1) C 5 - H 17 /149. BD*( 1) C 4 - H 18 1.96 0.91 0.038 15. BD ( 1) C 5 - H 17 /155. BD*( 1) C 6 - H 14 1.51 0.91 0.033 16. BD ( 1) C 6 - C 7 / 75. RY*( 1) C 5 0.86 1.60 0.033 16. BD ( 1) C 6 - C 7 /105. RY*( 1) C 8 1.40 1.78 0.045 16. BD ( 1) C 6 - C 7 /106. RY*( 2) C 8 1.14 1.33 0.035 16. BD ( 1) C 6 - C 7 /148. BD*( 1) C 4 - C 5 0.63 0.99 0.022 16. BD ( 1) C 6 - C 7 /151. BD*( 1) C 5 - C 6 0.67 0.99 0.023 16. BD ( 1) C 6 - C 7 /155. BD*( 1) C 6 - H 14 0.55 1.03 0.021 16. BD ( 1) C 6 - C 7 /156. BD*( 1) C 6 - H 15 0.52 1.03 0.021 16. BD ( 1) C 6 - C 7 /157. BD*( 1) C 7 - C 8 2.62 1.29 0.052 16. BD ( 1) C 6 - C 7 /161. BD*( 1) C 8 - H 12 2.38 1.07 0.045 17. BD ( 1) C 6 - H 14 / 76. RY*( 2) C 5 0.55 1.41 0.025 17. BD ( 1) C 6 - H 14 / 97. RY*( 3) C 7 1.17 1.34 0.036 17. BD ( 1) C 6 - H 14 /142. BD*( 1) C 1 - H 23 0.55 0.93 0.020 17. BD ( 1) C 6 - H 14 /153. BD*( 1) C 5 - H 17 1.65 0.93 0.035 17. BD ( 1) C 6 - H 14 /158. BD*( 2) C 7 - C 8 4.75 0.55 0.046 18. BD ( 1) C 6 - H 15 /148. BD*( 1) C 4 - C 5 1.64 0.86 0.034 18. BD ( 1) C 6 - H 15 /153. BD*( 1) C 5 - H 17 0.65 0.91 0.022 18. BD ( 1) C 6 - H 15 /157. BD*( 1) C 7 - C 8 4.14 1.15 0.062 18. BD ( 1) C 6 - H 15 /158. BD*( 2) C 7 - C 8 0.87 0.54 0.019 19. BD ( 1) C 7 - C 8 / 85. RY*( 1) C 6 1.28 1.71 0.042 19. BD ( 1) C 7 - C 8 /115. RY*( 1) C 9 1.44 1.75 0.045 19. BD ( 1) C 7 - C 8 /154. BD*( 1) C 6 - C 7 2.02 1.15 0.043 19. BD ( 1) C 7 - C 8 /159. BD*( 1) C 7 - H 13 1.21 1.18 0.034 19. BD ( 1) C 7 - C 8 /160. BD*( 1) C 8 - C 9 2.09 1.16 0.044 19. BD ( 1) C 7 - C 8 /161. BD*( 1) C 8 - H 12 1.27 1.18 0.035 19. BD ( 1) C 7 - C 8 /162. BD*( 1) C 9 - H 10 0.70 1.15 0.025 20. BD ( 2) C 7 - C 8 /140. BD*( 1) C 1 - C 9 2.05 0.64 0.032 20. BD ( 2) C 7 - C 8 /151. BD*( 1) C 5 - C 6 1.23 0.64 0.025 20. BD ( 2) C 7 - C 8 /155. BD*( 1) C 6 - H 14 3.14 0.68 0.041 20. BD ( 2) C 7 - C 8 /163. BD*( 1) C 9 - H 11 2.42 0.69 0.036 21. BD ( 1) C 7 - H 13 /105. RY*( 1) C 8 1.35 1.66 0.043 21. BD ( 1) C 7 - H 13 /151. BD*( 1) C 5 - C 6 2.62 0.87 0.043 21. BD ( 1) C 7 - H 13 /157. BD*( 1) C 7 - C 8 1.30 1.17 0.035 21. BD ( 1) C 7 - H 13 /160. BD*( 1) C 8 - C 9 6.64 0.93 0.070 22. BD ( 1) C 8 - C 9 / 36. RY*( 2) C 1 0.60 1.42 0.026 22. BD ( 1) C 8 - C 9 / 95. RY*( 1) C 7 1.45 1.77 0.045 22. BD ( 1) C 8 - C 9 / 96. RY*( 2) C 7 1.24 1.34 0.036 22. BD ( 1) C 8 - C 9 /139. BD*( 1) C 1 - C 2 1.24 1.05 0.032 22. BD ( 1) C 8 - C 9 /140. BD*( 1) C 1 - C 9 0.75 1.00 0.024 22. BD ( 1) C 8 - C 9 /157. BD*( 1) C 7 - C 8 2.48 1.29 0.051 22. BD ( 1) C 8 - C 9 /159. BD*( 1) C 7 - H 13 2.31 1.07 0.044 22. BD ( 1) C 8 - C 9 /162. BD*( 1) C 9 - H 10 0.61 1.04 0.022 22. BD ( 1) C 8 - C 9 /163. BD*( 1) C 9 - H 11 0.54 1.04 0.021 23. BD ( 1) C 8 - H 12 / 95. RY*( 1) C 7 1.38 1.65 0.043 23. BD ( 1) C 8 - H 12 /115. RY*( 1) C 9 0.73 1.53 0.030 23. BD ( 1) C 8 - H 12 /140. BD*( 1) C 1 - C 9 1.32 0.88 0.030 23. BD ( 1) C 8 - H 12 /154. BD*( 1) C 6 - C 7 6.63 0.93 0.070 23. BD ( 1) C 8 - H 12 /157. BD*( 1) C 7 - C 8 1.49 1.17 0.037 23. BD ( 1) C 8 - H 12 /163. BD*( 1) C 9 - H 11 0.50 0.93 0.019 24. BD ( 1) C 9 - H 10 / 35. RY*( 1) C 1 0.68 1.53 0.029 24. BD ( 1) C 9 - H 10 /105. RY*( 1) C 8 0.65 1.65 0.029 24. BD ( 1) C 9 - H 10 /142. BD*( 1) C 1 - H 23 2.05 0.92 0.039 24. BD ( 1) C 9 - H 10 /157. BD*( 1) C 7 - C 8 3.77 1.16 0.059 25. BD ( 1) C 9 - H 11 / 36. RY*( 2) C 1 0.66 1.29 0.026 25. BD ( 1) C 9 - H 11 /107. RY*( 3) C 8 1.17 1.30 0.035 25. BD ( 1) C 9 - H 11 /141. BD*( 1) C 1 - H 22 1.50 0.91 0.033 25. BD ( 1) C 9 - H 11 /158. BD*( 2) C 7 - C 8 3.86 0.55 0.041 25. BD ( 1) C 9 - H 11 /160. BD*( 1) C 8 - C 9 0.50 0.92 0.019 25. BD ( 1) C 9 - H 11 /161. BD*( 1) C 8 - H 12 1.04 0.94 0.028 26. CR ( 1) C 1 / 47. RY*( 3) C 2 0.51 10.79 0.066 26. CR ( 1) C 1 /119. RY*( 5) C 9 0.57 11.35 0.072 26. CR ( 1) C 1 /143. BD*( 1) C 2 - C 3 0.57 10.73 0.070 27. CR ( 1) C 2 / 36. RY*( 2) C 1 1.00 10.85 0.093 27. CR ( 1) C 2 / 56. RY*( 2) C 3 2.15 10.78 0.136 27. CR ( 1) C 2 / 57. RY*( 3) C 3 0.97 10.82 0.092 27. CR ( 1) C 2 /143. BD*( 1) C 2 - C 3 1.00 10.72 0.093 27. CR ( 1) C 2 /146. BD*( 1) C 3 - C 4 1.19 10.47 0.100 27. CR ( 1) C 2 /147. BD*( 1) C 3 - H 20 0.65 10.50 0.074 28. CR ( 1) C 3 / 47. RY*( 3) C 2 2.79 10.77 0.155 28. CR ( 1) C 3 / 66. RY*( 2) C 4 0.81 10.94 0.084 28. CR ( 1) C 3 / 67. RY*( 3) C 4 0.58 11.09 0.072 28. CR ( 1) C 3 /139. BD*( 1) C 1 - C 2 1.14 10.48 0.098 28. CR ( 1) C 3 /143. BD*( 1) C 2 - C 3 1.02 10.72 0.094 28. CR ( 1) C 3 /145. BD*( 1) C 2 - H 21 0.74 10.50 0.079 29. CR ( 1) C 4 / 77. RY*( 3) C 5 0.61 10.84 0.073 29. CR ( 1) C 4 /143. BD*( 1) C 2 - C 3 0.68 10.74 0.076 30. CR ( 1) C 5 / 87. RY*( 3) C 6 0.68 10.97 0.077 31. CR ( 1) C 6 / 77. RY*( 3) C 5 1.01 10.84 0.093 31. CR ( 1) C 6 / 96. RY*( 2) C 7 0.63 10.79 0.074 31. CR ( 1) C 6 /157. BD*( 1) C 7 - C 8 0.77 10.74 0.081 32. CR ( 1) C 7 / 86. RY*( 2) C 6 0.70 10.93 0.078 32. CR ( 1) C 7 /106. RY*( 2) C 8 2.94 10.76 0.159 32. CR ( 1) C 7 /157. BD*( 1) C 7 - C 8 0.99 10.72 0.092 32. CR ( 1) C 7 /160. BD*( 1) C 8 - C 9 1.28 10.48 0.104 32. CR ( 1) C 7 /161. BD*( 1) C 8 - H 12 0.64 10.50 0.074 33. CR ( 1) C 8 / 96. RY*( 2) C 7 2.70 10.77 0.152 33. CR ( 1) C 8 /116. RY*( 2) C 9 0.86 10.94 0.086 33. CR ( 1) C 8 /154. BD*( 1) C 6 - C 7 1.36 10.47 0.107 33. CR ( 1) C 8 /157. BD*( 1) C 7 - C 8 0.96 10.72 0.091 33. CR ( 1) C 8 /159. BD*( 1) C 7 - H 13 0.58 10.49 0.070 34. CR ( 1) C 9 / 38. RY*( 4) C 1 0.83 11.22 0.086 34. CR ( 1) C 9 /106. RY*( 2) C 8 0.64 10.77 0.074 34. CR ( 1) C 9 /157. BD*( 1) C 7 - C 8 0.66 10.73 0.076 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H14) 1. BD ( 1) C 1 - C 2 1.98118 -0.59917 147(v),143(g),55(v),160(v) 56(v),140(g),141(g),116(v) 2. BD ( 1) C 1 - C 9 1.96882 -0.57987 144(v),158(v),161(v),46(v) 139(g),160(g),106(v),162(g) 141(g),47(v) 3. BD ( 1) C 1 - H 22 1.98056 -0.47493 143(v),163(v),144(v),115(v) 4. BD ( 1) C 1 - H 23 1.97964 -0.47667 145(v),162(v),144(v),139(g) 116(v),46(v) 5. BD ( 1) C 2 - C 3 1.98600 -0.71349 139(g),146(g),65(v),145(g) 35(v),147(g),141(v) 6. BD ( 2) C 2 - C 3 1.96793 -0.24706 140(v),149(v),148(v),141(v) 142(v) 7. BD ( 1) C 2 - H 21 1.97942 -0.49091 146(v),142(v),143(g),55(v) 35(v) 8. BD ( 1) C 3 - C 4 1.98326 -0.60019 145(v),143(g),45(v),75(v) 47(v),152(v),148(g),149(g) 9. BD ( 1) C 3 - H 20 1.97928 -0.48674 139(v),148(v),45(v),143(g) 65(v),149(v) 10. BD ( 1) C 4 - C 5 1.98168 -0.58146 144(v),56(v),147(v),146(g) 85(v),154(v),151(g),156(v) 150(g) 11. BD ( 1) C 4 - H 18 1.97370 -0.47758 144(v),153(v),57(v),147(v) 77(v) 12. BD ( 1) C 4 - H 19 1.98212 -0.46791 143(v),151(v),55(v) 13. BD ( 1) C 5 - C 6 1.98447 -0.58398 159(v),65(v),96(v),154(g) 150(v),158(v),148(g),156(g) 14. BD ( 1) C 5 - H 16 1.97988 -0.46417 146(v),154(v),155(v) 15. BD ( 1) C 5 - H 17 1.98416 -0.47966 149(v),155(v),66(v),86(v) 16. BD ( 1) C 6 - C 7 1.98396 -0.60367 157(g),161(v),105(v),106(v) 75(v),151(g),148(v),155(g) 156(g) 17. BD ( 1) C 6 - H 14 1.97075 -0.47956 158(v),153(v),97(v),76(v) 142(r) 18. BD ( 1) C 6 - H 15 1.97820 -0.46698 157(v),148(v),158(v),153(v) 19. BD ( 1) C 7 - C 8 1.98615 -0.71459 160(g),154(g),115(v),85(v) 161(g),159(g),162(v) 20. BD ( 2) C 7 - C 8 1.96933 -0.24807 155(v),163(v),140(v),151(v) 21. BD ( 1) C 7 - H 13 1.97737 -0.48488 160(v),151(v),105(v),157(g) 22. BD ( 1) C 8 - C 9 1.98171 -0.60342 157(g),159(v),95(v),96(v) 139(v),140(g),162(g),36(v) 163(g) 23. BD ( 1) C 8 - H 12 1.97821 -0.48710 154(v),157(g),95(v),140(v) 115(v) 24. BD ( 1) C 9 - H 10 1.98278 -0.47182 157(v),142(v),35(v),105(v) 25. BD ( 1) C 9 - H 11 1.97179 -0.47493 158(v),141(v),107(v),161(v) 36(v) 26. CR ( 1) C 1 1.99926 -10.04338 143(v),119(v),47(v) 27. CR ( 1) C 2 1.99902 -10.02921 56(v),146(v),143(g),36(v) 57(v),147(v) 28. CR ( 1) C 3 1.99902 -10.03037 47(v),139(v),143(g),66(v) 145(v),67(v) 29. CR ( 1) C 4 1.99929 -10.04993 143(v),77(v) 30. CR ( 1) C 5 1.99930 -10.05112 87(v) 31. CR ( 1) C 6 1.99928 -10.05159 77(v),157(v),96(v) 32. CR ( 1) C 7 1.99904 -10.03373 106(v),160(v),157(g),86(v) 161(v) 33. CR ( 1) C 8 1.99903 -10.03101 96(v),154(v),157(g),116(v) 159(v) 34. CR ( 1) C 9 1.99926 -10.04539 38(v),157(v),106(v) 35. RY*( 1) C 1 0.00463 1.05611 36. RY*( 2) C 1 0.00240 0.81882 37. RY*( 3) C 1 0.00059 1.27743 38. RY*( 4) C 1 0.00050 1.17063 39. RY*( 5) C 1 0.00029 1.85687 40. RY*( 6) C 1 0.00020 1.91466 41. RY*( 7) C 1 0.00007 2.29792 42. RY*( 8) C 1 0.00003 2.21409 43. RY*( 9) C 1 0.00000 3.79267 44. RY*( 10) C 1 0.00001 2.20226 45. RY*( 1) C 2 0.00426 1.18062 46. RY*( 2) C 2 0.00256 0.85832 47. RY*( 3) C 2 0.00235 0.74420 48. RY*( 4) C 2 0.00042 1.15468 49. RY*( 5) C 2 0.00016 2.29452 50. RY*( 6) C 2 0.00004 2.25981 51. RY*( 7) C 2 0.00002 1.92708 52. RY*( 8) C 2 0.00002 1.89300 53. RY*( 9) C 2 0.00002 4.07973 54. RY*( 10) C 2 0.00001 2.08512 55. RY*( 1) C 3 0.00476 1.17613 56. RY*( 2) C 3 0.00232 0.74594 57. RY*( 3) C 3 0.00216 0.79332 58. RY*( 4) C 3 0.00051 1.30809 59. RY*( 5) C 3 0.00015 2.14624 60. RY*( 6) C 3 0.00002 4.06879 61. RY*( 7) C 3 0.00002 2.08193 62. RY*( 8) C 3 0.00002 1.88094 63. RY*( 9) C 3 0.00001 2.16873 64. RY*( 10) C 3 0.00001 2.01849 65. RY*( 1) C 4 0.00475 1.00603 66. RY*( 2) C 4 0.00188 0.91310 67. RY*( 3) C 4 0.00070 1.06397 68. RY*( 4) C 4 0.00048 1.60196 69. RY*( 5) C 4 0.00021 1.69366 70. RY*( 6) C 4 0.00019 1.93955 71. RY*( 7) C 4 0.00005 2.44172 72. RY*( 8) C 4 0.00002 2.05252 73. RY*( 9) C 4 0.00001 3.64506 74. RY*( 10) C 4 0.00001 2.19217 75. RY*( 1) C 5 0.00397 0.99683 76. RY*( 2) C 5 0.00200 0.93009 77. RY*( 3) C 5 0.00161 0.78986 78. RY*( 4) C 5 0.00041 1.48589 79. RY*( 5) C 5 0.00038 1.88647 80. RY*( 6) C 5 0.00006 2.14333 81. RY*( 7) C 5 0.00006 2.29165 82. RY*( 8) C 5 0.00003 1.99616 83. RY*( 9) C 5 0.00001 2.17271 84. RY*( 10) C 5 0.00000 3.84797 85. RY*( 1) C 6 0.00391 0.99196 86. RY*( 2) C 6 0.00208 0.89754 87. RY*( 3) C 6 0.00096 0.92231 88. RY*( 4) C 6 0.00051 1.76649 89. RY*( 5) C 6 0.00027 1.71657 90. RY*( 6) C 6 0.00013 1.92849 91. RY*( 7) C 6 0.00004 2.51581 92. RY*( 8) C 6 0.00001 2.14441 93. RY*( 9) C 6 0.00002 2.14816 94. RY*( 10) C 6 0.00001 3.53088 95. RY*( 1) C 7 0.00472 1.16735 96. RY*( 2) C 7 0.00245 0.73450 97. RY*( 3) C 7 0.00190 0.86389 98. RY*( 4) C 7 0.00049 1.24956 99. RY*( 5) C 7 0.00017 2.15202 100. RY*( 6) C 7 0.00002 1.98672 101. RY*( 7) C 7 0.00001 1.82466 102. RY*( 8) C 7 0.00001 2.19133 103. RY*( 9) C 7 0.00002 4.08206 104. RY*( 10) C 7 0.00002 2.11412 105. RY*( 1) C 8 0.00443 1.17948 106. RY*( 2) C 8 0.00238 0.72934 107. RY*( 3) C 8 0.00220 0.82634 108. RY*( 4) C 8 0.00033 1.24439 109. RY*( 5) C 8 0.00018 2.15720 110. RY*( 6) C 8 0.00002 2.15839 111. RY*( 7) C 8 0.00001 1.82006 112. RY*( 8) C 8 0.00001 1.98925 113. RY*( 9) C 8 0.00002 4.17977 114. RY*( 10) C 8 0.00002 2.12321 115. RY*( 1) C 9 0.00465 1.03977 116. RY*( 2) C 9 0.00201 0.91369 117. RY*( 3) C 9 0.00079 1.12089 118. RY*( 4) C 9 0.00040 1.89475 119. RY*( 5) C 9 0.00033 1.31113 120. RY*( 6) C 9 0.00014 1.90150 121. RY*( 7) C 9 0.00007 2.25643 122. RY*( 8) C 9 0.00002 1.98773 123. RY*( 9) C 9 0.00001 2.17615 124. RY*( 10) C 9 0.00001 4.03689 125. RY*( 1) H 10 0.00123 0.66181 126. RY*( 1) H 11 0.00118 0.75339 127. RY*( 1) H 12 0.00110 0.61196 128. RY*( 1) H 13 0.00113 0.62176 129. RY*( 1) H 14 0.00133 0.72589 130. RY*( 1) H 15 0.00127 0.67314 131. RY*( 1) H 16 0.00126 0.67375 132. RY*( 1) H 17 0.00117 0.73746 133. RY*( 1) H 18 0.00135 0.69304 134. RY*( 1) H 19 0.00121 0.67278 135. RY*( 1) H 20 0.00106 0.61557 136. RY*( 1) H 21 0.00110 0.60819 137. RY*( 1) H 22 0.00115 0.65580 138. RY*( 1) H 23 0.00140 0.80820 139. BD*( 1) C 1 - C 2 0.01740 0.44735 140. BD*( 1) C 1 - C 9 0.01878 0.39222 141. BD*( 1) C 1 - H 22 0.01123 0.43711 142. BD*( 1) C 1 - H 23 0.01461 0.44704 143. BD*( 1) C 2 - C 3 0.01531 0.68754 144. BD*( 2) C 2 - C 3 0.04915 0.07341 145. BD*( 1) C 2 - H 21 0.01545 0.46516 146. BD*( 1) C 3 - C 4 0.01914 0.44021 147. BD*( 1) C 3 - H 20 0.01322 0.46611 148. BD*( 1) C 4 - C 5 0.01610 0.38978 149. BD*( 1) C 4 - H 18 0.01635 0.43038 150. BD*( 1) C 4 - H 19 0.00769 0.43004 151. BD*( 1) C 5 - C 6 0.01606 0.38932 152. BD*( 1) C 5 - H 16 0.00856 0.43117 153. BD*( 1) C 5 - H 17 0.01229 0.44670 154. BD*( 1) C 6 - C 7 0.01952 0.43874 155. BD*( 1) C 6 - H 14 0.01793 0.42890 156. BD*( 1) C 6 - H 15 0.00942 0.42797 157. BD*( 1) C 7 - C 8 0.01611 0.68569 158. BD*( 2) C 7 - C 8 0.05229 0.07200 159. BD*( 1) C 7 - H 13 0.01225 0.46340 160. BD*( 1) C 8 - C 9 0.01875 0.44994 161. BD*( 1) C 8 - H 12 0.01364 0.46600 162. BD*( 1) C 9 - H 10 0.00947 0.43475 163. BD*( 1) C 9 - H 11 0.01635 0.43858 ------------------------------- Total Lewis 67.46484 ( 99.2130%) Valence non-Lewis 0.43705 ( 0.6427%) Rydberg non-Lewis 0.09811 ( 0.1443%) ------------------------------- Total unit 1 68.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C9H14\AVANAARTSEN\12-Apr-2019 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \C9H14\\0,1\C\C,1,1.502594512\C,2,1.342220774,1,124.0341318\C,3,1.5129 54602,2,126.5470849,1,2.53885204,0\C,4,1.543971394,3,117.2091174,2,-57 .02915282,0\C,5,1.543607107,4,116.1037345,3,105.3930703,0\C,6,1.514432 283,5,119.3900784,4,-118.1970312,0\C,7,1.34389257,6,129.272225,5,40.33 2702,0\C,8,1.504087211,7,126.5331273,6,-1.1390027,0\H,9,1.115688373,8, 109.8560847,7,176.0883814,0\H,9,1.113246043,8,107.7432847,7,-70.785432 19,0\H,8,1.10442474,7,117.8070063,6,179.0841188,0\H,7,1.105088888,8,11 5.9277692,9,-178.3318462,0\H,6,1.113650771,5,111.9890215,4,10.60928297 ,0\H,6,1.117115756,5,106.8412888,4,123.077852,0\H,5,1.117376452,4,105. 9424645,3,-137.1428629,0\H,5,1.112242171,4,111.9353724,3,-26.29274679, 0\H,4,1.114488963,3,109.041341,2,71.18374069,0\H,4,1.116815079,3,105.5 602221,2,-177.1636633,0\H,3,1.1045915,2,117.1793959,1,-178.4444291,0\H ,2,1.103844014,3,119.2019905,4,178.980143,0\H,1,1.115316158,2,110.6591 042,3,-148.45649,0\H,1,1.110799279,2,108.5223799,3,-34.13416828,0\\Ver sion=ES64L-G16RevB.01\State=1-A\HF=-351.3221865\RMSD=4.057e-09\Dipole= 0.0954288,-0.0024169,0.0138729\Quadrupole=1.7988357,-1.4883357,-0.3105 ,0.6075915,0.4691569,-0.2739873\PG=C01 [X(C9H14)]\\@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 2 minutes 24.4 seconds. Elapsed time: 0 days 0 hours 2 minutes 24.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:14:06 2019.