Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610680/Gau-594.inp" -scrdir="/scratch/webmo-5066/610680/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 595. 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; ----- C8H12 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 C 3 B6 2 A5 1 D4 0 C 7 B7 3 A6 2 D5 0 H 8 B8 7 A7 3 D6 0 H 8 B9 7 A8 3 D7 0 H 7 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 C 2 B12 1 A11 4 D10 0 C 13 B13 2 A12 1 D11 0 H 14 B14 13 A13 2 D12 0 H 14 B15 13 A14 2 D13 0 H 13 B16 2 A15 1 D14 0 H 2 B17 1 A16 4 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.54911 B2 1.5486 B3 1.55005 B4 1.11567 B5 1.11588 B6 1.50171 B7 1.34015 B8 1.1015 B9 1.10218 B10 1.10314 B11 1.11633 B12 1.50296 B13 1.33987 B14 1.10237 B15 1.10164 B16 1.10333 B17 1.11662 B18 1.11575 B19 1.11557 A1 89.49434 A2 89.20043 A3 114.45532 A4 112.95569 A5 117.45957 A6 123.70273 A7 121.40209 A8 121.03736 A9 117.1238 A10 112.71325 A11 115.05066 A12 123.32565 A13 121.08099 A14 121.2986 A15 117.61495 A16 109.95202 A17 114.39086 A18 113.24461 D1 -11.88177 D2 128.83356 D3 -100.94575 D4 -129.24556 D5 -42.15452 D6 0.5697 D7 -178.96256 D8 139.68512 D9 99.35383 D10 129.12479 D11 138.74629 D12 179.4998 D13 -0.30811 D14 -42.18023 D15 -101.15181 D16 128.51662 D17 -101.31412 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 1.549109 3 6 0 1.548541 0.000000 1.535442 4 6 0 1.513526 -0.319113 0.019003 5 1 0 2.138319 0.358126 -0.610044 6 1 0 1.700581 -1.396473 -0.203461 7 6 0 2.248426 -1.031960 2.372311 8 6 0 1.868868 -1.364757 3.613752 9 1 0 0.996463 -0.893061 4.093028 10 1 0 2.425499 -2.117319 4.195659 11 1 0 3.140821 -1.512096 1.936410 12 1 0 1.981037 1.016064 1.698999 13 6 0 -0.622777 1.210811 2.185493 14 6 0 -1.421269 1.149270 3.259676 15 1 0 -1.852107 2.062674 3.701602 16 1 0 -1.668401 0.186505 3.734661 17 1 0 -0.391241 2.195863 1.745720 18 1 0 -0.411082 -0.965744 1.930135 19 1 0 -0.632808 -0.795076 -0.460758 20 1 0 -0.201097 1.005101 -0.440269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549109 0.000000 3 C 2.180725 1.548601 0.000000 4 C 1.546918 2.175734 1.550048 0.000000 5 H 2.252291 3.059837 2.253708 1.115669 0.000000 6 H 2.209866 2.813114 2.235405 1.115878 1.853521 7 C 3.427567 2.607301 1.501709 2.566377 3.292249 8 C 4.291204 3.101286 2.506899 3.760566 4.569614 9 H 4.306202 2.874373 2.764705 4.146620 4.998819 10 H 5.288633 4.167771 3.511246 4.637855 5.413417 11 H 3.987590 3.507305 2.232166 2.783478 3.314690 12 H 2.800624 2.231449 1.116329 2.196281 2.406096 13 C 2.574936 1.502964 2.569680 3.405605 4.020666 14 C 3.737153 2.503371 3.621267 4.612064 5.317077 15 H 4.624584 3.509722 4.528938 5.528284 6.117129 16 H 4.094635 2.755899 3.901290 4.917969 5.779016 17 H 2.832388 2.239093 2.937479 3.596497 3.914789 18 H 2.197060 1.116616 2.220038 2.788311 3.834656 19 H 1.115746 2.252145 3.061902 2.250214 3.005214 20 H 1.115574 2.237922 2.823986 2.214589 2.433160 6 7 8 9 10 6 H 0.000000 7 C 2.658497 0.000000 8 C 3.821052 1.340147 0.000000 9 H 4.382810 2.132503 1.101496 0.000000 10 H 4.516346 2.129309 1.102182 1.884538 0.000000 11 H 2.581997 1.103136 2.110225 3.103623 2.445851 12 H 3.085181 2.172383 3.057314 3.216446 4.030998 13 C 4.231197 3.648113 3.857690 3.269084 4.940568 14 C 5.312256 4.360257 4.155803 3.272769 5.132669 15 H 6.311640 5.306424 5.059708 4.123583 6.001195 16 H 5.418917 4.322289 3.864363 2.897480 4.720185 17 H 4.591285 4.216550 4.612553 4.120319 5.704363 18 H 3.032636 2.696829 2.862158 2.581583 3.808532 19 H 2.423341 4.047703 4.815033 4.837467 5.725713 20 H 3.072460 4.249751 5.131868 5.058454 6.175787 11 12 13 14 15 11 H 0.000000 12 H 2.791604 0.000000 13 C 4.651982 2.656023 0.000000 14 C 5.444866 3.745550 1.339867 0.000000 15 H 6.389382 4.449585 2.129673 1.102373 0.000000 16 H 5.408102 4.260339 2.131302 1.101635 1.885430 17 H 5.124527 2.649870 1.103329 2.109117 2.444860 18 H 3.593683 3.115000 2.201685 2.694706 3.792883 19 H 4.527782 3.844082 3.320592 4.271274 5.194098 20 H 4.811788 3.055863 2.667351 3.898615 4.582510 16 17 18 19 20 16 H 0.000000 17 H 3.102344 0.000000 18 H 2.482910 3.167043 0.000000 19 H 4.431421 3.724596 2.407210 0.000000 20 H 4.500347 2.496521 3.089845 1.851332 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 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 0.218257 -1.843359 -0.480301 2 6 0 0.500612 -0.326837 -0.338259 3 6 0 -0.774637 -0.184568 0.528727 4 6 0 -1.194474 -1.615966 0.107439 5 1 0 -1.457166 -2.289229 0.957396 6 1 0 -1.970185 -1.623655 -0.694683 7 6 0 -1.754261 0.888276 0.148635 8 6 0 -1.395624 2.124542 -0.224217 9 1 0 -0.336669 2.422296 -0.281236 10 1 0 -2.153196 2.883781 -0.478080 11 1 0 -2.826295 0.636494 0.213894 12 1 0 -0.551957 -0.161391 1.622375 13 6 0 1.781912 0.018574 0.367335 14 6 0 2.600777 1.000829 -0.032515 15 1 0 3.528373 1.227972 0.518118 16 1 0 2.370895 1.611928 -0.919821 17 1 0 2.043057 -0.563579 1.267467 18 1 0 0.386749 0.176331 -1.328557 19 1 0 0.225305 -2.216857 -1.531652 20 1 0 0.845717 -2.473043 0.193715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4167083 1.8611359 1.1544237 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 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 **** 6 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 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 144 symmetry adapted cartesian basis functions of A symmetry. There are 144 symmetry adapted basis functions of A symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.5273585031 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 144 RedAO= T EigKep= 1.54D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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=56027427. 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) = -311.992036268 A.U. after 13 cycles NFock= 13 Conv=0.94D-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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18897 -10.18866 -10.18714 -10.18487 -10.18160 Alpha occ. eigenvalues -- -10.18082 -10.17795 -10.17563 -0.85410 -0.76449 Alpha occ. eigenvalues -- -0.75100 -0.65688 -0.64931 -0.56497 -0.55460 Alpha occ. eigenvalues -- -0.53077 -0.47521 -0.47089 -0.43696 -0.41910 Alpha occ. eigenvalues -- -0.40646 -0.40051 -0.36780 -0.35347 -0.35076 Alpha occ. eigenvalues -- -0.31849 -0.31027 -0.28888 -0.25214 -0.23846 Alpha virt. eigenvalues -- 0.01707 0.02319 0.08938 0.09708 0.10848 Alpha virt. eigenvalues -- 0.12119 0.13208 0.15025 0.17080 0.17209 Alpha virt. eigenvalues -- 0.18503 0.18777 0.19373 0.20391 0.21387 Alpha virt. eigenvalues -- 0.22989 0.25066 0.31852 0.33594 0.35235 Alpha virt. eigenvalues -- 0.36264 0.37825 0.48972 0.49523 0.53766 Alpha virt. eigenvalues -- 0.53958 0.55797 0.56386 0.58373 0.60190 Alpha virt. eigenvalues -- 0.60871 0.61446 0.63691 0.64601 0.68212 Alpha virt. eigenvalues -- 0.68455 0.69275 0.70365 0.72519 0.76474 Alpha virt. eigenvalues -- 0.79635 0.80820 0.82621 0.84437 0.85372 Alpha virt. eigenvalues -- 0.86310 0.86685 0.88021 0.88221 0.89430 Alpha virt. eigenvalues -- 0.90656 0.93323 0.93622 0.94659 0.95917 Alpha virt. eigenvalues -- 0.98629 1.00568 1.12879 1.15215 1.19560 Alpha virt. eigenvalues -- 1.25786 1.25871 1.31053 1.42058 1.43231 Alpha virt. eigenvalues -- 1.50009 1.51789 1.54569 1.63193 1.66766 Alpha virt. eigenvalues -- 1.70816 1.71744 1.79218 1.80361 1.85238 Alpha virt. eigenvalues -- 1.86237 1.87988 1.92582 1.94026 1.96348 Alpha virt. eigenvalues -- 2.00325 2.04386 2.07052 2.10054 2.10679 Alpha virt. eigenvalues -- 2.13614 2.16726 2.18809 2.20394 2.24052 Alpha virt. eigenvalues -- 2.26104 2.29400 2.37079 2.43307 2.45665 Alpha virt. eigenvalues -- 2.47171 2.50218 2.53165 2.58609 2.61959 Alpha virt. eigenvalues -- 2.67754 2.78610 2.81604 2.85113 2.90347 Alpha virt. eigenvalues -- 2.94374 4.12007 4.13090 4.16269 4.30283 Alpha virt. eigenvalues -- 4.32277 4.40936 4.50482 4.84505 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18897 -10.18866 -10.18714 -10.18487 -10.18160 1 1 C 1S 0.01182 -0.00356 -0.00188 0.00042 0.98559 2 2S 0.00003 0.00022 -0.00028 0.00022 0.04981 3 2PX 0.00005 -0.00000 -0.00009 -0.00002 -0.00009 4 2PY 0.00018 -0.00007 -0.00001 -0.00002 0.00017 5 2PZ 0.00002 -0.00003 -0.00001 -0.00012 0.00014 6 3S 0.00836 -0.00680 0.00080 -0.00192 -0.02014 7 3PX 0.00050 0.00106 0.00041 0.00083 0.00125 8 3PY 0.00286 -0.00242 0.00022 -0.00087 -0.00244 9 3PZ 0.00162 -0.00050 0.00044 0.00059 -0.00115 10 4XX -0.00031 0.00013 -0.00004 0.00003 -0.00894 11 4YY -0.00052 0.00026 0.00003 -0.00002 -0.00892 12 4ZZ -0.00024 0.00020 -0.00007 0.00005 -0.00870 13 4XY -0.00001 -0.00004 0.00003 0.00006 -0.00005 14 4XZ 0.00004 -0.00004 0.00008 0.00001 0.00010 15 4YZ 0.00007 0.00007 0.00003 -0.00002 0.00000 16 2 C 1S 0.94098 -0.30929 -0.07347 0.00168 -0.01274 17 2S 0.04837 -0.01654 -0.00356 -0.00024 -0.00107 18 2PX -0.00010 -0.00004 -0.00012 0.00016 -0.00003 19 2PY -0.00033 0.00010 -0.00006 -0.00001 0.00008 20 2PZ 0.00042 -0.00010 -0.00004 0.00004 0.00002 21 3S -0.02453 0.01739 0.00294 0.00179 0.00700 22 3PX -0.00007 -0.00410 0.00192 -0.00144 -0.00104 23 3PY 0.00335 -0.00143 0.00109 -0.00066 -0.00259 24 3PZ -0.00444 0.00250 -0.00060 -0.00013 -0.00037 25 4XX -0.00832 0.00237 0.00032 -0.00010 -0.00011 26 4YY -0.00826 0.00245 0.00061 -0.00006 -0.00034 27 4ZZ -0.00813 0.00234 0.00049 -0.00008 -0.00009 28 4XY -0.00003 -0.00003 -0.00004 -0.00003 -0.00007 29 4XZ 0.00012 0.00013 -0.00017 -0.00009 0.00003 30 4YZ -0.00009 0.00002 -0.00005 -0.00004 -0.00004 31 3 C 1S 0.31012 0.94288 0.00742 -0.03439 -0.00163 32 2S 0.01523 0.04869 0.00002 -0.00163 0.00004 33 2PX 0.00009 -0.00009 -0.00017 0.00013 -0.00001 34 2PY -0.00003 -0.00010 -0.00010 -0.00014 0.00002 35 2PZ -0.00013 -0.00030 -0.00003 0.00006 -0.00005 36 3S 0.00146 -0.02909 0.00167 0.00200 -0.00231 37 3PX 0.00361 -0.00087 0.00130 -0.00126 -0.00001 38 3PY -0.00144 0.00182 0.00063 0.00232 0.00019 39 3PZ -0.00036 0.00489 -0.00001 0.00043 0.00109 40 4XX -0.00300 -0.00813 -0.00009 0.00000 0.00005 41 4YY -0.00295 -0.00818 -0.00023 0.00009 0.00008 42 4ZZ -0.00299 -0.00799 -0.00013 0.00028 0.00006 43 4XY -0.00002 -0.00002 -0.00003 0.00020 -0.00008 44 4XZ 0.00017 0.00002 -0.00005 -0.00005 -0.00002 45 4YZ -0.00004 -0.00002 -0.00001 0.00003 0.00003 46 4 C 1S 0.00387 0.01082 -0.00001 -0.00166 0.12081 47 2S 0.00022 -0.00011 -0.00009 -0.00038 0.00565 48 2PX -0.00002 0.00002 0.00002 -0.00001 -0.00004 49 2PY 0.00001 0.00014 -0.00001 -0.00007 0.00006 50 2PZ 0.00003 0.00003 0.00007 0.00007 -0.00000 51 3S -0.00132 0.01014 0.00061 0.00195 0.00484 52 3PX -0.00121 0.00186 -0.00020 0.00071 0.00246 53 3PY 0.00024 0.00327 0.00034 0.00080 -0.00009 54 3PZ -0.00053 -0.00003 -0.00047 -0.00055 -0.00082 55 4XX -0.00004 -0.00039 -0.00003 -0.00001 -0.00154 56 4YY -0.00009 -0.00048 0.00001 0.00000 -0.00132 57 4ZZ -0.00004 -0.00034 -0.00000 -0.00008 -0.00130 58 4XY 0.00005 -0.00014 -0.00002 -0.00001 0.00001 59 4XZ -0.00005 -0.00000 -0.00002 0.00003 0.00014 60 4YZ -0.00010 -0.00009 0.00003 0.00005 -0.00006 61 5 H 1S 0.00006 -0.00032 0.00004 0.00005 -0.00027 62 2S 0.00033 -0.00002 0.00021 0.00024 0.00016 63 6 H 1S -0.00005 -0.00036 -0.00008 -0.00021 -0.00026 64 2S -0.00047 -0.00045 -0.00027 0.00014 0.00030 65 7 C 1S 0.00906 0.03303 0.00104 0.99121 -0.00021 66 2S 0.00027 0.00137 0.00020 0.04925 0.00001 67 2PX -0.00017 -0.00003 0.00008 0.00018 0.00001 68 2PY 0.00010 -0.00004 0.00002 -0.00010 -0.00002 69 2PZ -0.00002 -0.00006 -0.00000 -0.00000 -0.00003 70 3S 0.00163 0.00516 -0.00103 -0.01502 -0.00011 71 3PX 0.00073 0.00263 -0.00106 -0.00194 0.00023 72 3PY -0.00138 -0.00275 -0.00066 -0.00035 -0.00068 73 3PZ 0.00047 0.00008 0.00012 -0.00007 0.00014 74 4XX -0.00022 -0.00040 0.00001 -0.00925 0.00005 75 4YY -0.00028 -0.00040 0.00002 -0.00898 0.00004 76 4ZZ -0.00021 -0.00051 0.00008 -0.00942 0.00000 77 4XY 0.00003 0.00012 -0.00001 0.00007 -0.00002 78 4XZ -0.00007 -0.00017 -0.00002 -0.00004 -0.00001 79 4YZ -0.00001 0.00012 0.00002 -0.00015 0.00002 80 8 C 1S 0.00017 0.00092 0.00006 0.04468 -0.00004 81 2S -0.00006 -0.00012 -0.00000 0.00166 -0.00005 82 2PX -0.00005 0.00001 0.00002 0.00010 -0.00001 83 2PY 0.00006 0.00012 -0.00005 0.00035 0.00002 84 2PZ -0.00001 -0.00006 0.00002 -0.00011 -0.00001 85 3S 0.00044 0.00025 0.00085 0.00468 0.00051 86 3PX -0.00023 -0.00074 -0.00003 0.00018 -0.00017 87 3PY -0.00049 -0.00013 -0.00042 -0.00206 -0.00039 88 3PZ 0.00015 0.00025 0.00013 0.00067 0.00011 89 4XX 0.00000 0.00005 -0.00001 -0.00065 -0.00000 90 4YY 0.00002 -0.00004 0.00004 -0.00071 0.00001 91 4ZZ -0.00005 -0.00010 0.00003 -0.00057 -0.00003 92 4XY 0.00005 0.00002 -0.00001 -0.00009 0.00001 93 4XZ -0.00002 -0.00002 -0.00000 0.00002 -0.00001 94 4YZ -0.00004 -0.00005 -0.00001 0.00005 -0.00001 95 9 H 1S -0.00006 0.00001 -0.00006 -0.00014 -0.00004 96 2S 0.00025 0.00036 0.00010 -0.00032 0.00022 97 10 H 1S -0.00001 -0.00008 -0.00001 -0.00005 -0.00001 98 2S 0.00019 0.00004 0.00002 0.00027 0.00007 99 11 H 1S -0.00006 -0.00013 -0.00007 -0.00035 -0.00003 100 2S 0.00013 0.00037 -0.00043 0.00167 0.00015 101 12 H 1S -0.00034 0.00018 -0.00025 -0.00021 -0.00001 102 2S 0.00007 0.00201 -0.00001 0.00013 -0.00033 103 13 C 1S 0.06724 -0.03008 0.98905 -0.00060 0.00087 104 2S 0.00301 -0.00160 0.04915 -0.00000 -0.00007 105 2PX 0.00009 0.00016 -0.00018 -0.00006 0.00011 106 2PY 0.00002 0.00002 0.00002 0.00001 0.00014 107 2PZ 0.00006 0.00000 -0.00007 0.00001 0.00002 108 3S 0.00478 -0.00054 -0.01485 0.00012 -0.00046 109 3PX -0.00426 0.00097 0.00045 -0.00008 -0.00051 110 3PY -0.00233 0.00061 -0.00114 -0.00009 -0.00075 111 3PZ -0.00088 -0.00001 0.00149 -0.00030 0.00036 112 4XX -0.00085 0.00022 -0.00910 0.00006 -0.00010 113 4YY -0.00073 0.00011 -0.00912 0.00004 -0.00008 114 4ZZ -0.00084 0.00026 -0.00928 0.00007 -0.00011 115 4XY 0.00004 -0.00004 0.00028 0.00002 -0.00007 116 4XZ -0.00014 0.00006 -0.00001 0.00003 0.00008 117 4YZ -0.00007 0.00007 -0.00016 0.00001 0.00001 118 14 C 1S 0.00234 -0.00107 0.04490 -0.00007 0.00013 119 2S -0.00006 0.00002 0.00167 -0.00004 -0.00006 120 2PX 0.00003 -0.00008 0.00024 0.00001 -0.00003 121 2PY 0.00006 -0.00002 0.00029 0.00001 -0.00006 122 2PZ -0.00003 0.00002 -0.00012 0.00000 -0.00001 123 3S 0.00193 -0.00075 0.00477 0.00014 0.00098 124 3PX 0.00007 0.00021 -0.00172 -0.00010 -0.00041 125 3PY -0.00086 0.00013 -0.00136 -0.00002 -0.00033 126 3PZ 0.00097 -0.00017 0.00013 0.00004 0.00019 127 4XX -0.00007 0.00005 -0.00063 0.00000 0.00004 128 4YY -0.00006 0.00007 -0.00071 -0.00003 0.00003 129 4ZZ -0.00004 0.00005 -0.00064 -0.00001 -0.00002 130 4XY 0.00001 0.00004 -0.00009 0.00000 0.00005 131 4XZ 0.00003 -0.00002 0.00002 0.00000 -0.00001 132 4YZ -0.00007 0.00002 0.00010 -0.00000 -0.00002 133 15 H 1S -0.00014 0.00002 -0.00006 -0.00000 -0.00002 134 2S -0.00015 -0.00003 0.00025 0.00003 0.00007 135 16 H 1S 0.00005 0.00002 -0.00015 -0.00001 -0.00002 136 2S 0.00029 0.00009 -0.00027 0.00001 0.00008 137 17 H 1S -0.00025 0.00007 -0.00033 0.00001 -0.00007 138 2S -0.00016 -0.00006 0.00169 0.00015 -0.00030 139 18 H 1S -0.00014 -0.00036 -0.00016 -0.00022 -0.00028 140 2S 0.00126 -0.00096 -0.00068 0.00015 -0.00027 141 19 H 1S -0.00024 0.00022 0.00004 0.00016 -0.00001 142 2S 0.00022 0.00023 0.00003 0.00032 0.00243 143 20 H 1S -0.00036 0.00018 -0.00014 -0.00003 0.00007 144 2S -0.00074 -0.00010 -0.00017 -0.00044 0.00260 6 7 8 9 10 O O O O O Eigenvalues -- -10.18082 -10.17795 -10.17563 -0.85410 -0.76449 1 1 C 1S -0.12116 -0.00008 0.00002 -0.09139 -0.01554 2 2S -0.00660 -0.00004 -0.00004 0.17084 0.03067 3 2PX 0.00008 0.00002 -0.00001 -0.03168 0.02369 4 2PY 0.00000 0.00001 0.00002 0.06135 0.01465 5 2PZ -0.00002 -0.00002 -0.00000 0.02872 -0.00084 6 3S 0.01006 0.00033 0.00031 0.12161 0.02270 7 3PX -0.00259 -0.00012 -0.00001 -0.00629 0.00136 8 3PY 0.00137 0.00017 0.00006 0.00952 0.00241 9 3PZ 0.00135 0.00023 -0.00004 0.00461 -0.00012 10 4XX 0.00066 0.00001 -0.00000 -0.00077 -0.00196 11 4YY 0.00084 0.00001 0.00001 0.00432 0.00271 12 4ZZ 0.00084 -0.00000 -0.00001 -0.00188 0.00001 13 4XY 0.00006 0.00000 -0.00000 -0.00412 0.00173 14 4XZ 0.00015 -0.00000 -0.00000 -0.00226 0.00153 15 4YZ -0.00003 0.00001 -0.00000 0.00380 0.00017 16 2 C 1S 0.00139 0.00074 0.00005 -0.11116 -0.05249 17 2S 0.00038 -0.00006 -0.00000 0.20816 0.09869 18 2PX 0.00003 -0.00004 0.00001 -0.04375 0.07446 19 2PY -0.00003 -0.00004 -0.00004 -0.03630 0.00626 20 2PZ 0.00006 0.00003 -0.00004 0.02982 0.01033 21 3S -0.00492 -0.00019 0.00001 0.15384 0.09977 22 3PX 0.00039 0.00016 -0.00003 -0.00580 0.02063 23 3PY 0.00111 0.00025 0.00013 -0.00443 0.00597 24 3PZ -0.00118 -0.00014 0.00041 0.00597 0.00382 25 4XX 0.00014 0.00004 0.00001 0.00262 0.00081 26 4YY 0.00013 -0.00003 -0.00003 -0.00081 -0.00185 27 4ZZ 0.00008 0.00000 0.00001 -0.00268 -0.00094 28 4XY 0.00007 0.00004 0.00001 0.00544 0.00427 29 4XZ -0.00001 0.00006 -0.00001 -0.00249 0.00680 30 4YZ -0.00002 -0.00001 -0.00001 -0.00211 -0.00023 31 3 C 1S -0.01180 -0.00004 0.00059 -0.11080 0.05326 32 2S -0.00111 0.00003 -0.00002 0.20814 -0.09963 33 2PX 0.00007 0.00002 -0.00001 0.02556 0.05732 34 2PY 0.00005 0.00002 -0.00005 -0.03892 -0.02843 35 2PZ 0.00005 -0.00001 0.00000 -0.04275 0.00536 36 3S 0.00805 -0.00021 -0.00048 0.14999 -0.09617 37 3PX 0.00000 0.00019 -0.00018 0.00418 0.00577 38 3PY -0.00292 -0.00045 0.00019 -0.00904 -0.01183 39 3PZ -0.00140 0.00006 0.00008 -0.00701 0.00359 40 4XX -0.00014 0.00002 0.00002 -0.00124 0.00398 41 4YY -0.00037 0.00001 0.00005 0.00132 -0.00283 42 4ZZ -0.00013 0.00002 -0.00002 -0.00073 0.00186 43 4XY -0.00005 0.00000 -0.00004 -0.00429 0.00429 44 4XZ 0.00002 -0.00001 0.00002 -0.00307 -0.00403 45 4YZ -0.00010 0.00001 -0.00004 0.00438 0.00153 46 4 C 1S 0.98564 -0.00005 -0.00004 -0.09129 0.02542 47 2S 0.04992 0.00003 -0.00004 0.17101 -0.04893 48 2PX 0.00017 -0.00001 0.00002 0.05760 0.00863 49 2PY 0.00011 -0.00001 0.00003 0.04670 -0.02288 50 2PZ -0.00007 0.00001 -0.00003 -0.00792 -0.00584 51 3S -0.02202 -0.00039 0.00029 0.11747 -0.04141 52 3PX -0.00297 -0.00018 -0.00007 0.00750 0.00121 53 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0.00000 127 4XX -0.00002 -0.00010 -0.00143 -0.00158 0.00000 128 4YY 0.00003 0.00004 -0.00125 -0.00481 0.00000 129 4ZZ 0.00000 -0.00001 -0.00141 -0.00211 0.00000 130 4XY -0.00000 -0.00002 -0.00000 0.00000 0.00000 131 4XZ 0.00000 -0.00002 0.00000 -0.00000 0.00000 132 4YZ -0.00002 -0.00005 -0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00001 -0.00183 0.03049 0.06675 134 2S 0.00002 0.00003 -0.00134 0.01748 0.04271 135 16 H 1S 0.00001 0.00008 -0.00185 0.03061 0.00406 136 2S 0.00003 0.00032 -0.00127 0.01666 0.00268 137 17 H 1S 0.00050 0.00301 0.00000 -0.00027 -0.00007 138 2S 0.00008 0.00061 0.00028 -0.00441 -0.00079 139 18 H 1S 0.00005 0.00000 0.00000 -0.00001 -0.00001 140 2S 0.00017 0.00002 0.00002 -0.00049 -0.00060 141 19 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 142 2S -0.00000 -0.00001 0.00000 -0.00000 -0.00001 143 20 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 144 2S -0.00000 -0.00001 -0.00000 0.00000 -0.00000 121 122 123 124 125 121 2PY 0.38002 122 2PZ 0.00000 0.38043 123 3S 0.00000 0.00000 0.25162 124 3PX -0.00000 0.00000 0.00000 0.09263 125 3PY 0.10891 -0.00000 0.00000 -0.00000 0.11040 126 3PZ -0.00000 0.10354 0.00000 0.00000 -0.00000 127 4XX 0.00000 0.00000 -0.00097 0.00000 0.00000 128 4YY 0.00000 0.00000 -0.00315 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00076 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00410 0.02338 0.03347 0.03814 0.00307 134 2S 0.00244 0.01549 0.01424 0.03638 0.00265 135 16 H 1S 0.02874 0.06106 0.04074 0.00184 0.01582 136 2S 0.01800 0.03923 0.02589 0.00211 0.01403 137 17 H 1S -0.00043 -0.00027 -0.00358 -0.00045 -0.00198 138 2S -0.00587 -0.00383 -0.01258 -0.00121 -0.00732 139 18 H 1S -0.00001 -0.00001 -0.00065 0.00003 -0.00005 140 2S -0.00032 0.00010 -0.00331 -0.00017 -0.00038 141 19 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 142 2S 0.00000 0.00000 -0.00007 -0.00014 0.00005 143 20 H 1S 0.00000 0.00000 0.00001 0.00001 0.00001 144 2S 0.00002 -0.00000 0.00008 0.00003 0.00038 126 127 128 129 130 126 3PZ 0.09991 127 4XX 0.00000 0.00113 128 4YY 0.00000 -0.00012 0.00085 129 4ZZ 0.00000 -0.00003 0.00005 0.00083 130 4XY 0.00000 0.00000 -0.00000 -0.00000 0.00053 131 4XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 132 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 133 15 H 1S 0.01152 0.00329 -0.00090 -0.00043 0.00037 134 2S 0.01176 0.00382 -0.00185 -0.00084 0.00007 135 16 H 1S 0.03256 -0.00101 -0.00003 0.00270 0.00033 136 2S 0.03142 -0.00269 0.00058 0.00322 0.00010 137 17 H 1S -0.00112 -0.00001 0.00004 0.00004 -0.00001 138 2S -0.00452 -0.00041 0.00034 0.00064 -0.00010 139 18 H 1S -0.00023 0.00000 -0.00000 0.00000 -0.00000 140 2S -0.00019 -0.00003 0.00001 0.00005 -0.00001 141 19 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 142 2S 0.00010 0.00000 0.00000 -0.00000 -0.00000 143 20 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 144 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 131 132 133 134 135 131 4XZ 0.00092 132 4YZ 0.00000 0.00094 133 15 H 1S 0.00269 0.00029 0.21250 134 2S 0.00049 0.00010 0.10918 0.14465 135 16 H 1S 0.00035 0.00302 -0.00045 -0.00783 0.21250 136 2S 0.00002 0.00060 -0.00775 -0.02508 0.10830 137 17 H 1S 0.00001 0.00009 -0.00002 -0.00111 0.00000 138 2S 0.00003 0.00032 -0.00101 -0.00500 0.00039 139 18 H 1S 0.00000 -0.00000 0.00000 0.00001 -0.00000 140 2S 0.00001 -0.00001 0.00000 0.00011 0.00041 141 19 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 20 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 144 2S 0.00000 0.00000 -0.00000 -0.00001 0.00000 136 137 138 139 140 136 2S 0.14351 137 17 H 1S 0.00042 0.21548 138 2S 0.00480 0.11521 0.16400 139 18 H 1S 0.00049 0.00000 0.00031 0.21439 140 2S 0.00458 0.00029 0.00395 0.11320 0.16389 141 19 H 1S -0.00000 0.00000 -0.00000 -0.00002 -0.00111 142 2S -0.00000 0.00000 -0.00006 -0.00119 -0.00542 143 20 H 1S 0.00000 -0.00000 0.00038 0.00000 0.00026 144 2S 0.00003 0.00048 0.00453 0.00034 0.00343 141 142 143 144 141 19 H 1S 0.21231 142 2S 0.11080 0.14832 143 20 H 1S -0.00037 -0.00552 0.21239 144 2S -0.00580 -0.01562 0.11183 0.15441 Gross orbital populations: 1 1 1 C 1S 1.99217 2 2S 0.67876 3 2PX 0.68608 4 2PY 0.68718 5 2PZ 0.70739 6 3S 0.61662 7 3PX 0.27914 8 3PY 0.26890 9 3PZ 0.34246 10 4XX -0.00500 11 4YY -0.00039 12 4ZZ 0.00854 13 4XY 0.00788 14 4XZ 0.00668 15 4YZ 0.00844 16 2 C 1S 1.99261 17 2S 0.68517 18 2PX 0.69527 19 2PY 0.69278 20 2PZ 0.69792 21 3S 0.58328 22 3PX 0.23186 23 3PY 0.24669 24 3PZ 0.26710 25 4XX -0.00042 26 4YY -0.00285 27 4ZZ 0.00382 28 4XY 0.00830 29 4XZ 0.00943 30 4YZ 0.00793 31 3 C 1S 1.99253 32 2S 0.68516 33 2PX 0.68748 34 2PY 0.69425 35 2PZ 0.70496 36 3S 0.57323 37 3PX 0.23570 38 3PY 0.23601 39 3PZ 0.28124 40 4XX -0.00538 41 4YY -0.00217 42 4ZZ 0.00875 43 4XY 0.01114 44 4XZ 0.00769 45 4YZ 0.00582 46 4 C 1S 1.99217 47 2S 0.67894 48 2PX 0.69300 49 2PY 0.68697 50 2PZ 0.70019 51 3S 0.61722 52 3PX 0.27580 53 3PY 0.28832 54 3PZ 0.32966 55 4XX 0.00051 56 4YY -0.00314 57 4ZZ 0.00308 58 4XY 0.00671 59 4XZ 0.01062 60 4YZ 0.00854 61 5 H 1S 0.52496 62 2S 0.34274 63 6 H 1S 0.52323 64 2S 0.34013 65 7 C 1S 1.99190 66 2S 0.71327 67 2PX 0.71980 68 2PY 0.74697 69 2PZ 0.56976 70 3S 0.51161 71 3PX 0.22317 72 3PY 0.19543 73 3PZ 0.39449 74 4XX 0.01082 75 4YY -0.00073 76 4ZZ -0.02120 77 4XY 0.01064 78 4XZ 0.00214 79 4YZ 0.00610 80 8 C 1S 1.99172 81 2S 0.69930 82 2PX 0.72295 83 2PY 0.73820 84 2PZ 0.58471 85 3S 0.59676 86 3PX 0.28345 87 3PY 0.26148 88 3PZ 0.45034 89 4XX 0.01310 90 4YY 0.00291 91 4ZZ -0.02309 92 4XY 0.01125 93 4XZ 0.00139 94 4YZ 0.00458 95 9 H 1S 0.52349 96 2S 0.33381 97 10 H 1S 0.52423 98 2S 0.34168 99 11 H 1S 0.52754 100 2S 0.34610 101 12 H 1S 0.52397 102 2S 0.33472 103 13 C 1S 1.99191 104 2S 0.71512 105 2PX 0.69596 106 2PY 0.67486 107 2PZ 0.66517 108 3S 0.49409 109 3PX 0.24216 110 3PY 0.28189 111 3PZ 0.27262 112 4XX -0.00449 113 4YY -0.00748 114 4ZZ -0.00175 115 4XY 0.00668 116 4XZ 0.00728 117 4YZ 0.00796 118 14 C 1S 1.99172 119 2S 0.70058 120 2PX 0.69769 121 2PY 0.67454 122 2PZ 0.67161 123 3S 0.59708 124 3PX 0.32732 125 3PY 0.33550 126 3PZ 0.34076 127 4XX 0.00125 128 4YY -0.00787 129 4ZZ -0.00194 130 4XY 0.00510 131 4XZ 0.00659 132 4YZ 0.00724 133 15 H 1S 0.52436 134 2S 0.34217 135 16 H 1S 0.52435 136 2S 0.34015 137 17 H 1S 0.52841 138 2S 0.34958 139 18 H 1S 0.52505 140 2S 0.34087 141 19 H 1S 0.52390 142 2S 0.33781 143 20 H 1S 0.52394 144 2S 0.34169 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.152127 0.349608 -0.158287 0.327412 -0.026877 -0.029302 2 C 0.349608 4.994835 0.377304 -0.145752 0.008690 0.003731 3 C -0.158287 0.377304 5.038230 0.338696 -0.023952 -0.036724 4 C 0.327412 -0.145752 0.338696 5.168440 0.356358 0.363471 5 H -0.026877 0.008690 -0.023952 0.356358 0.592942 -0.027589 6 H -0.029302 0.003731 -0.036724 0.363471 -0.027589 0.589161 7 C 0.007261 -0.036630 0.394434 -0.033131 0.001862 -0.004100 8 C 0.000115 -0.009114 -0.041481 0.003749 -0.000128 0.000619 9 H 0.000072 0.002722 -0.012753 0.000166 -0.000003 0.000023 10 H -0.000000 0.000106 0.004838 -0.000145 0.000003 -0.000028 11 H -0.000199 0.003673 -0.050874 -0.006772 0.000623 0.003405 12 H 0.008065 -0.040822 0.356300 -0.039330 -0.007793 0.004483 13 C -0.031958 0.403570 -0.038673 0.005134 -0.000269 -0.000097 14 C 0.002368 -0.032084 -0.000433 -0.000191 0.000005 0.000010 15 H -0.000185 0.004673 -0.000167 0.000011 -0.000000 -0.000000 16 H 0.000191 -0.011698 0.000237 -0.000033 0.000000 0.000001 17 H -0.005415 -0.050753 -0.002846 0.000449 -0.000052 -0.000001 18 H -0.036473 0.357843 -0.041559 0.007867 -0.000457 0.000768 19 H 0.362408 -0.024467 0.009155 -0.028212 0.002574 -0.008328 20 H 0.363935 -0.036545 0.004947 -0.029582 -0.008244 0.003859 7 8 9 10 11 12 1 C 0.007261 0.000115 0.000072 -0.000000 -0.000199 0.008065 2 C -0.036630 -0.009114 0.002722 0.000106 0.003673 -0.040822 3 C 0.394434 -0.041481 -0.012753 0.004838 -0.050874 0.356300 4 C -0.033131 0.003749 0.000166 -0.000145 -0.006772 -0.039330 5 H 0.001862 -0.000128 -0.000003 0.000003 0.000623 -0.007793 6 H -0.004100 0.000619 0.000023 -0.000028 0.003405 0.004483 7 C 4.810885 0.663387 -0.036385 -0.023998 0.365249 -0.031850 8 C 0.663387 5.042127 0.368373 0.360973 -0.048683 -0.003776 9 H -0.036385 0.368373 0.563102 -0.040073 0.005351 0.000587 10 H -0.023998 0.360973 -0.040073 0.572208 -0.007693 -0.000148 11 H 0.365249 -0.048683 0.005351 -0.007693 0.607250 0.002195 12 H -0.031850 -0.003776 0.000587 -0.000148 0.002195 0.606026 13 C 0.001575 -0.000156 0.001134 0.000018 -0.000115 -0.004305 14 C 0.000057 -0.000662 0.002359 0.000005 -0.000005 0.000828 15 H -0.000002 0.000013 -0.000033 -0.000000 -0.000000 -0.000028 16 H 0.000027 -0.000198 0.001200 -0.000002 0.000001 0.000054 17 H -0.000015 -0.000025 0.000035 -0.000000 0.000002 0.003331 18 H -0.003823 0.003905 0.001418 -0.000149 0.000199 0.004735 19 H -0.000394 -0.000003 0.000003 -0.000001 0.000026 -0.000448 20 H -0.000233 0.000004 0.000001 -0.000000 0.000010 0.000588 13 14 15 16 17 18 1 C -0.031958 0.002368 -0.000185 0.000191 -0.005415 -0.036473 2 C 0.403570 -0.032084 0.004673 -0.011698 -0.050753 0.357843 3 C -0.038673 -0.000433 -0.000167 0.000237 -0.002846 -0.041559 4 C 0.005134 -0.000191 0.000011 -0.000033 0.000449 0.007867 5 H -0.000269 0.000005 -0.000000 0.000000 -0.000052 -0.000457 6 H -0.000097 0.000010 -0.000000 0.000001 -0.000001 0.000768 7 C 0.001575 0.000057 -0.000002 0.000027 -0.000015 -0.003823 8 C -0.000156 -0.000662 0.000013 -0.000198 -0.000025 0.003905 9 H 0.001134 0.002359 -0.000033 0.001200 0.000035 0.001418 10 H 0.000018 0.000005 -0.000000 -0.000002 -0.000000 -0.000149 11 H -0.000115 -0.000005 -0.000000 0.000001 0.000002 0.000199 12 H -0.004305 0.000828 -0.000028 0.000054 0.003331 0.004735 13 C 4.778476 0.662852 -0.023132 -0.037408 0.362450 -0.033204 14 C 0.662852 5.037813 0.357997 0.369512 -0.047437 -0.006277 15 H -0.023132 0.357997 0.575519 -0.041119 -0.007132 0.000121 16 H -0.037408 0.369512 -0.041119 0.572621 0.005614 0.005472 17 H 0.362450 -0.047437 -0.007132 0.005614 0.609897 0.004549 18 H -0.033204 -0.006277 0.000121 0.005472 0.004549 0.604689 19 H 0.002319 -0.000065 0.000002 -0.000002 -0.000055 -0.007738 20 H -0.006215 0.000523 -0.000013 0.000026 0.005386 0.004025 19 20 1 C 0.362408 0.363935 2 C -0.024467 -0.036545 3 C 0.009155 0.004947 4 C -0.028212 -0.029582 5 H 0.002574 -0.008244 6 H -0.008328 0.003859 7 C -0.000394 -0.000233 8 C -0.000003 0.000004 9 H 0.000003 0.000001 10 H -0.000001 -0.000000 11 H 0.000026 0.000010 12 H -0.000448 0.000588 13 C 0.002319 -0.006215 14 C -0.000065 0.000523 15 H 0.000002 -0.000013 16 H -0.000002 0.000026 17 H -0.000055 0.005386 18 H -0.007738 0.004025 19 H 0.582235 -0.027308 20 H -0.027308 0.590465 Mulliken charges: 1 1 C -0.284866 2 C -0.118890 3 C -0.116391 4 C -0.288605 5 H 0.132306 6 H 0.136640 7 C -0.074177 8 C -0.339039 9 H 0.142699 10 H 0.134088 11 H 0.126356 12 H 0.141306 13 C -0.041998 14 C -0.347174 15 H 0.133474 16 H 0.135502 17 H 0.122016 18 H 0.134088 19 H 0.138296 20 H 0.134370 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012201 2 C 0.015198 3 C 0.024915 4 C -0.019659 7 C 0.052178 8 C -0.062251 13 C 0.080018 14 C -0.078199 Electronic spatial extent (au): = 1093.2613 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1640 Y= -0.4232 Z= 0.1278 Tot= 0.4715 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.8161 YY= -50.2690 ZZ= -49.6386 XY= 0.6698 XZ= 1.0786 YZ= -1.8791 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0918 YY= -0.3611 ZZ= 0.2693 XY= 0.6698 XZ= 1.0786 YZ= -1.8791 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5130 YYY= 2.8243 ZZZ= 0.3809 XYY= 0.5572 XXY= 4.3446 XXZ= 3.4718 XZZ= 2.0608 YZZ= -4.0344 YYZ= -2.3579 XYZ= -1.1163 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -756.7582 YYYY= -610.7950 ZZZZ= -124.6958 XXXY= 5.7815 XXXZ= 17.4456 YYYX= -7.8847 YYYZ= -12.8336 ZZZX= -0.2656 ZZZY= -0.2676 XXYY= -225.6234 XXZZ= -152.3766 YYZZ= -123.6281 XXYZ= -4.5598 YYXZ= 2.7100 ZZXY= 4.3886 N-N= 3.555273585031D+02 E-N=-1.432168165686D+03 KE= 3.087015973567D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.188974 15.886006 2 O -10.188663 15.890038 3 O -10.187144 15.881495 4 O -10.184873 15.881236 5 O -10.181597 15.885043 6 O -10.180821 15.886594 7 O -10.177950 15.880755 8 O -10.175627 15.880796 9 O -0.854104 1.338815 10 O -0.764488 1.532094 11 O -0.751004 1.503307 12 O -0.656877 1.428339 13 O -0.649307 1.453025 14 O -0.564966 1.363679 15 O -0.554598 1.216180 16 O -0.530770 1.120126 17 O -0.475210 1.006355 18 O -0.470894 1.018579 19 O -0.436965 1.144533 20 O -0.419098 1.226130 21 O -0.406465 1.089936 22 O -0.400513 1.087038 23 O -0.367796 1.145127 24 O -0.353467 1.116423 25 O -0.350761 1.161824 26 O -0.318490 1.161551 27 O -0.310266 1.343060 28 O -0.288878 1.479133 29 O -0.252136 1.130619 30 O -0.238462 1.212961 31 V 0.017066 1.296612 32 V 0.023187 1.288627 33 V 0.089384 0.892286 34 V 0.097078 0.968271 35 V 0.108484 1.064316 36 V 0.121190 0.952166 37 V 0.132077 1.009414 38 V 0.150253 1.253283 39 V 0.170803 1.136076 40 V 0.172090 1.197158 41 V 0.185032 1.270939 42 V 0.187766 1.251595 43 V 0.193729 1.160111 44 V 0.203906 1.205709 45 V 0.213875 1.327875 46 V 0.229887 1.118879 47 V 0.250664 1.575657 48 V 0.318520 1.394300 49 V 0.335940 1.401680 50 V 0.352345 1.618945 51 V 0.362643 1.412399 52 V 0.378254 1.436999 53 V 0.489717 1.699373 54 V 0.495226 1.876825 55 V 0.537664 1.876183 56 V 0.539580 1.764397 57 V 0.557974 2.037233 58 V 0.563864 1.833253 59 V 0.583734 1.980917 60 V 0.601904 2.166886 61 V 0.608707 2.415895 62 V 0.614459 2.057717 63 V 0.636911 2.166971 64 V 0.646006 2.366440 65 V 0.682117 2.258461 66 V 0.684546 2.208609 67 V 0.692747 2.368563 68 V 0.703649 2.618563 69 V 0.725187 2.032045 70 V 0.764736 2.330918 71 V 0.796348 2.115971 72 V 0.808203 2.347749 73 V 0.826212 2.727175 74 V 0.844370 2.757277 75 V 0.853718 2.578075 76 V 0.863102 2.695648 77 V 0.866851 2.623969 78 V 0.880215 2.611290 79 V 0.882210 2.673084 80 V 0.894301 2.642627 81 V 0.906564 2.519952 82 V 0.933234 2.566774 83 V 0.936217 2.635547 84 V 0.946593 2.444638 85 V 0.959169 2.352037 86 V 0.986291 2.616232 87 V 1.005682 2.315880 88 V 1.128793 2.343358 89 V 1.152147 2.265359 90 V 1.195605 2.196509 91 V 1.257862 2.346163 92 V 1.258705 2.374919 93 V 1.310527 2.311769 94 V 1.420578 2.497660 95 V 1.432310 2.546376 96 V 1.500089 2.652823 97 V 1.517886 2.647526 98 V 1.545692 2.700068 99 V 1.631929 2.782156 100 V 1.667662 2.772012 101 V 1.708164 3.032944 102 V 1.717437 2.930057 103 V 1.792178 3.119076 104 V 1.803615 3.035795 105 V 1.852380 3.206279 106 V 1.862374 3.123586 107 V 1.879884 3.128423 108 V 1.925819 3.191315 109 V 1.940256 3.208195 110 V 1.963481 3.231912 111 V 2.003248 3.399902 112 V 2.043856 3.406898 113 V 2.070524 3.498917 114 V 2.100543 3.504343 115 V 2.106791 3.412533 116 V 2.136144 3.440094 117 V 2.167258 3.532445 118 V 2.188093 3.563753 119 V 2.203937 3.577315 120 V 2.240522 3.598623 121 V 2.261038 3.551296 122 V 2.294003 3.671201 123 V 2.370791 3.781665 124 V 2.433074 3.816311 125 V 2.456651 3.879387 126 V 2.471708 3.964621 127 V 2.502184 3.855007 128 V 2.531651 4.064282 129 V 2.586090 4.120124 130 V 2.619589 4.155973 131 V 2.677544 4.166124 132 V 2.786101 4.644701 133 V 2.816045 4.655718 134 V 2.851128 4.479342 135 V 2.903474 4.597745 136 V 2.943744 4.584989 137 V 4.120069 10.086442 138 V 4.130895 10.162145 139 V 4.162688 10.163159 140 V 4.302826 10.175798 141 V 4.322771 10.216143 142 V 4.409364 10.253381 143 V 4.504817 10.369735 144 V 4.845048 11.155423 Total kinetic energy from orbitals= 3.087015973567D+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: C8H12 Storage needed: 63572 in NPA, 83791 in NBO ( 104855400 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99929 -10.04908 2 C 1 S Val( 2S) 1.05414 -0.23925 3 C 1 S Ryd( 3S) 0.00053 1.49943 4 C 1 S Ryd( 4S) 0.00001 4.22253 5 C 1 px Val( 2p) 1.07711 -0.07227 6 C 1 px Ryd( 3p) 0.00201 0.64929 7 C 1 py Val( 2p) 1.07597 -0.06453 8 C 1 py Ryd( 3p) 0.00200 0.59726 9 C 1 pz Val( 2p) 1.22583 -0.07462 10 C 1 pz Ryd( 3p) 0.00417 0.91648 11 C 1 dxy Ryd( 3d) 0.00084 2.04494 12 C 1 dxz Ryd( 3d) 0.00065 2.06539 13 C 1 dyz Ryd( 3d) 0.00081 2.08422 14 C 1 dx2y2 Ryd( 3d) 0.00081 2.20553 15 C 1 dz2 Ryd( 3d) 0.00081 2.14057 16 C 2 S Cor( 1S) 1.99912 -10.04669 17 C 2 S Val( 2S) 0.98012 -0.20577 18 C 2 S Ryd( 3S) 0.00111 1.65561 19 C 2 S Ryd( 4S) 0.00003 4.34859 20 C 2 px Val( 2p) 1.03331 -0.06489 21 C 2 px Ryd( 3p) 0.00347 0.73934 22 C 2 py Val( 2p) 1.07697 -0.07692 23 C 2 py Ryd( 3p) 0.00457 0.84482 24 C 2 pz Val( 2p) 1.17211 -0.07853 25 C 2 pz Ryd( 3p) 0.00460 1.04150 26 C 2 dxy Ryd( 3d) 0.00086 2.05507 27 C 2 dxz Ryd( 3d) 0.00081 2.27393 28 C 2 dyz Ryd( 3d) 0.00074 2.04935 29 C 2 dx2y2 Ryd( 3d) 0.00098 2.31601 30 C 2 dz2 Ryd( 3d) 0.00076 2.13450 31 C 3 S Cor( 1S) 1.99912 -10.04700 32 C 3 S Val( 2S) 0.97931 -0.20650 33 C 3 S Ryd( 3S) 0.00121 1.61145 34 C 3 S Ryd( 4S) 0.00002 4.34509 35 C 3 px Val( 2p) 1.04723 -0.06996 36 C 3 px Ryd( 3p) 0.00314 0.75903 37 C 3 py Val( 2p) 1.03872 -0.06824 38 C 3 py Ryd( 3p) 0.00327 0.71440 39 C 3 pz Val( 2p) 1.19664 -0.07749 40 C 3 pz Ryd( 3p) 0.00342 0.97456 41 C 3 dxy Ryd( 3d) 0.00107 2.23270 42 C 3 dxz Ryd( 3d) 0.00070 2.16718 43 C 3 dyz Ryd( 3d) 0.00060 2.04653 44 C 3 dx2y2 Ryd( 3d) 0.00076 2.17453 45 C 3 dz2 Ryd( 3d) 0.00104 2.21776 46 C 4 S Cor( 1S) 1.99930 -10.04839 47 C 4 S Val( 2S) 1.05532 -0.23995 48 C 4 S Ryd( 3S) 0.00052 1.50584 49 C 4 S Ryd( 4S) 0.00001 4.21332 50 C 4 px Val( 2p) 1.10705 -0.06957 51 C 4 px Ryd( 3p) 0.00232 0.62257 52 C 4 py Val( 2p) 1.07571 -0.06812 53 C 4 py Ryd( 3p) 0.00238 0.65492 54 C 4 pz Val( 2p) 1.19903 -0.07449 55 C 4 pz Ryd( 3p) 0.00337 0.89503 56 C 4 dxy Ryd( 3d) 0.00079 2.03017 57 C 4 dxz Ryd( 3d) 0.00095 2.19229 58 C 4 dyz Ryd( 3d) 0.00086 2.09403 59 C 4 dx2y2 Ryd( 3d) 0.00084 2.21924 60 C 4 dz2 Ryd( 3d) 0.00049 2.01563 61 H 5 S Val( 1S) 0.76710 0.08578 62 H 5 S Ryd( 2S) 0.00101 0.63924 63 H 6 S Val( 1S) 0.76714 0.07995 64 H 6 S Ryd( 2S) 0.00136 0.66362 65 C 7 S Cor( 1S) 1.99907 -10.03908 66 C 7 S Val( 2S) 0.97483 -0.17904 67 C 7 S Ryd( 3S) 0.00152 1.01317 68 C 7 S Ryd( 4S) 0.00004 4.19927 69 C 7 px Val( 2p) 1.16345 -0.04151 70 C 7 px Ryd( 3p) 0.00396 1.01259 71 C 7 py Val( 2p) 1.07198 -0.03889 72 C 7 py Ryd( 3p) 0.00451 0.68977 73 C 7 pz Val( 2p) 0.99377 -0.08697 74 C 7 pz Ryd( 3p) 0.00321 0.63974 75 C 7 dxy Ryd( 3d) 0.00062 2.29566 76 C 7 dxz Ryd( 3d) 0.00019 1.93125 77 C 7 dyz Ryd( 3d) 0.00065 2.12713 78 C 7 dx2y2 Ryd( 3d) 0.00094 2.33131 79 C 7 dz2 Ryd( 3d) 0.00055 2.17953 80 C 8 S Cor( 1S) 1.99909 -10.03837 81 C 8 S Val( 2S) 1.05944 -0.20944 82 C 8 S Ryd( 3S) 0.00076 1.11388 83 C 8 S Ryd( 4S) 0.00001 3.96864 84 C 8 px Val( 2p) 1.20551 -0.04001 85 C 8 px Ryd( 3p) 0.00349 0.94277 86 C 8 py Val( 2p) 1.12535 -0.03989 87 C 8 py Ryd( 3p) 0.00269 0.60540 88 C 8 pz Val( 2p) 1.03596 -0.09537 89 C 8 pz Ryd( 3p) 0.00123 0.59818 90 C 8 dxy Ryd( 3d) 0.00079 2.24309 91 C 8 dxz Ryd( 3d) 0.00013 1.77674 92 C 8 dyz Ryd( 3d) 0.00059 2.03772 93 C 8 dx2y2 Ryd( 3d) 0.00073 2.24846 94 C 8 dz2 Ryd( 3d) 0.00057 2.07468 95 H 9 S Val( 1S) 0.78319 0.08428 96 H 9 S Ryd( 2S) 0.00106 0.68615 97 H 10 S Val( 1S) 0.78003 0.08347 98 H 10 S Ryd( 2S) 0.00072 0.61868 99 H 11 S Val( 1S) 0.77318 0.08573 100 H 11 S Ryd( 2S) 0.00120 0.61602 101 H 12 S Val( 1S) 0.74264 0.08662 102 H 12 S Ryd( 2S) 0.00152 0.66000 103 C 13 S Cor( 1S) 1.99907 -10.04127 104 C 13 S Val( 2S) 0.97541 -0.18224 105 C 13 S Ryd( 3S) 0.00163 1.00950 106 C 13 S Ryd( 4S) 0.00004 4.21360 107 C 13 px Val( 2p) 1.03733 -0.04563 108 C 13 px Ryd( 3p) 0.00420 0.73441 109 C 13 py Val( 2p) 1.07668 -0.06792 110 C 13 py Ryd( 3p) 0.00391 0.77401 111 C 13 pz Val( 2p) 1.11122 -0.06263 112 C 13 pz Ryd( 3p) 0.00380 0.91357 113 C 13 dxy Ryd( 3d) 0.00042 2.33505 114 C 13 dxz Ryd( 3d) 0.00068 2.17409 115 C 13 dyz Ryd( 3d) 0.00070 2.15480 116 C 13 dx2y2 Ryd( 3d) 0.00081 2.10968 117 C 13 dz2 Ryd( 3d) 0.00045 2.02822 118 C 14 S Cor( 1S) 1.99909 -10.04058 119 C 14 S Val( 2S) 1.05914 -0.21174 120 C 14 S Ryd( 3S) 0.00075 1.13837 121 C 14 S Ryd( 4S) 0.00001 3.93206 122 C 14 px Val( 2p) 1.13621 -0.05505 123 C 14 px Ryd( 3p) 0.00264 0.73961 124 C 14 py Val( 2p) 1.08653 -0.06393 125 C 14 py Ryd( 3p) 0.00224 0.58419 126 C 14 pz Val( 2p) 1.14156 -0.06235 127 C 14 pz Ryd( 3p) 0.00282 0.80086 128 C 14 dxy Ryd( 3d) 0.00038 2.19064 129 C 14 dxz Ryd( 3d) 0.00074 2.07307 130 C 14 dyz Ryd( 3d) 0.00064 2.14191 131 C 14 dx2y2 Ryd( 3d) 0.00075 2.03853 132 C 14 dz2 Ryd( 3d) 0.00032 1.91877 133 H 15 S Val( 1S) 0.78032 0.08197 134 H 15 S Ryd( 2S) 0.00080 0.61735 135 H 16 S Val( 1S) 0.78681 0.07768 136 H 16 S Ryd( 2S) 0.00088 0.64352 137 H 17 S Val( 1S) 0.77556 0.07986 138 H 17 S Ryd( 2S) 0.00117 0.61709 139 H 18 S Val( 1S) 0.74311 0.08959 140 H 18 S Ryd( 2S) 0.00168 0.67156 141 H 19 S Val( 1S) 0.76298 0.08781 142 H 19 S Ryd( 2S) 0.00093 0.63962 143 H 20 S Val( 1S) 0.76874 0.07867 144 H 20 S Ryd( 2S) 0.00128 0.66597 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.44499 1.99929 4.43306 0.01265 6.44499 C 2 -0.27956 1.99912 4.26252 0.01793 6.27956 C 3 -0.27626 1.99912 4.26190 0.01524 6.27626 C 4 -0.44895 1.99930 4.43711 0.01254 6.44895 H 5 0.23188 0.00000 0.76710 0.00101 0.76812 H 6 0.23150 0.00000 0.76714 0.00136 0.76850 C 7 -0.21928 1.99907 4.20403 0.01618 6.21928 C 8 -0.43635 1.99909 4.42627 0.01099 6.43635 H 9 0.21575 0.00000 0.78319 0.00106 0.78425 H 10 0.21926 0.00000 0.78003 0.00072 0.78074 H 11 0.22562 0.00000 0.77318 0.00120 0.77438 H 12 0.25584 0.00000 0.74264 0.00152 0.74416 C 13 -0.21635 1.99907 4.20063 0.01665 6.21635 C 14 -0.43383 1.99909 4.42344 0.01130 6.43383 H 15 0.21888 0.00000 0.78032 0.00080 0.78112 H 16 0.21231 0.00000 0.78681 0.00088 0.78769 H 17 0.22326 0.00000 0.77556 0.00117 0.77674 H 18 0.25521 0.00000 0.74311 0.00168 0.74479 H 19 0.23609 0.00000 0.76298 0.00093 0.76391 H 20 0.22997 0.00000 0.76874 0.00128 0.77003 ======================================================================= * Total * -0.00000 15.99314 43.87977 0.12709 60.00000 Natural Population -------------------------------------------------------- Core 15.99314 ( 99.9572% of 16) Valence 43.87977 ( 99.7267% of 44) Natural Minimal Basis 59.87291 ( 99.7882% of 60) Natural Rydberg Basis 0.12709 ( 0.2118% of 60) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.05)2p( 3.38)3p( 0.01) C 2 [core]2S( 0.98)2p( 3.28)3p( 0.01) C 3 [core]2S( 0.98)2p( 3.28)3p( 0.01) C 4 [core]2S( 1.06)2p( 3.38)3p( 0.01) H 5 1S( 0.77) H 6 1S( 0.77) C 7 [core]2S( 0.97)2p( 3.23)3p( 0.01) C 8 [core]2S( 1.06)2p( 3.37)3p( 0.01) H 9 1S( 0.78) H 10 1S( 0.78) H 11 1S( 0.77) H 12 1S( 0.74) C 13 [core]2S( 0.98)2p( 3.23)3p( 0.01) C 14 [core]2S( 1.06)2p( 3.36)3p( 0.01) H 15 1S( 0.78) H 16 1S( 0.79) H 17 1S( 0.78) H 18 1S( 0.74) H 19 1S( 0.76) H 20 1S( 0.77) 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 59.59128 0.40872 8 22 0 0 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99318 ( 99.957% of 16) Valence Lewis 43.59811 ( 99.087% of 44) ================== ============================ Total Lewis 59.59128 ( 99.319% of 60) ----------------------------------------------------- Valence non-Lewis 0.32406 ( 0.540% of 60) Rydberg non-Lewis 0.08466 ( 0.141% of 60) ================== ============================ Total non-Lewis 0.40872 ( 0.681% of 60) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97125) BD ( 1) C 1 - C 2 ( 49.18%) 0.7013* C 1 s( 25.23%)p 2.96( 74.71%)d 0.00( 0.06%) -0.0004 -0.5023 0.0006 -0.0010 -0.2878 -0.0151 -0.8146 0.0025 -0.0130 0.0188 -0.0065 -0.0010 -0.0043 0.0190 0.0115 ( 50.82%) 0.7129* C 2 s( 23.37%)p 3.28( 76.58%)d 0.00( 0.05%) -0.0000 -0.4835 -0.0019 -0.0004 0.0347 -0.0185 0.8614 -0.0004 0.1462 0.0293 -0.0052 0.0001 -0.0017 0.0184 0.0115 2. (1.98576) BD ( 1) C 1 - C 4 ( 49.97%) 0.7069* C 1 s( 24.36%)p 3.10( 75.58%)d 0.00( 0.05%) 0.0001 0.4936 -0.0052 0.0011 -0.8164 -0.0134 -0.0203 -0.0230 0.2969 -0.0045 -0.0058 -0.0140 0.0016 0.0163 -0.0063 ( 50.03%) 0.7073* C 4 s( 24.43%)p 3.09( 75.51%)d 0.00( 0.05%) 0.0001 0.4943 -0.0050 0.0010 0.7468 0.0002 -0.2723 -0.0261 -0.3500 -0.0041 -0.0054 -0.0135 0.0023 0.0165 -0.0062 3. (1.99044) BD ( 1) C 1 - H 19 ( 62.00%) 0.7874* C 1 s( 25.37%)p 2.94( 74.57%)d 0.00( 0.06%) 0.0001 -0.5037 0.0012 0.0005 -0.0182 -0.0140 0.3039 0.0124 0.8077 -0.0155 0.0009 -0.0013 -0.0117 0.0020 -0.0208 ( 38.00%) 0.6165* H 19 s(100.00%) -1.0000 -0.0016 4. (1.98737) BD ( 1) C 1 - H 20 ( 61.68%) 0.7854* C 1 s( 24.93%)p 3.01( 75.01%)d 0.00( 0.06%) 0.0001 -0.4992 -0.0049 0.0010 -0.4989 -0.0013 0.4926 0.0152 -0.5076 0.0261 0.0126 -0.0154 0.0139 0.0001 -0.0042 ( 38.32%) 0.6190* H 20 s(100.00%) -1.0000 -0.0022 5. (1.95965) BD ( 1) C 2 - C 3 ( 49.89%) 0.7063* C 2 s( 24.04%)p 3.16( 75.91%)d 0.00( 0.05%) 0.0002 0.4903 0.0050 0.0007 -0.6789 0.0015 0.2176 0.0243 0.5002 -0.0048 -0.0024 -0.0189 0.0029 0.0114 0.0017 ( 50.11%) 0.7079* C 3 s( 24.90%)p 3.01( 75.05%)d 0.00( 0.05%) 0.0003 0.4990 0.0044 0.0006 0.7392 0.0009 0.0667 0.0141 -0.4465 0.0104 -0.0022 -0.0177 0.0017 0.0127 0.0003 6. (1.98047) BD ( 1) C 2 - C 13 ( 50.81%) 0.7128* C 2 s( 28.02%)p 2.57( 71.94%)d 0.00( 0.04%) 0.0002 0.5291 -0.0158 0.0012 0.7290 0.0120 0.2030 0.0088 0.3826 -0.0097 0.0063 0.0160 0.0025 0.0121 -0.0015 ( 49.19%) 0.7014* C 13 s( 33.19%)p 2.01( 66.77%)d 0.00( 0.04%) 0.0000 0.5761 0.0041 0.0014 -0.6944 -0.0000 -0.1950 -0.0070 -0.3839 0.0026 0.0068 0.0149 0.0012 0.0112 -0.0022 7. (1.97738) BD ( 1) C 2 - H 18 ( 62.99%) 0.7937* C 2 s( 24.51%)p 3.08( 75.43%)d 0.00( 0.06%) 0.0003 -0.4950 -0.0072 0.0016 0.0732 -0.0113 -0.4098 0.0086 0.7620 -0.0127 0.0016 -0.0054 0.0163 0.0028 -0.0164 ( 37.01%) 0.6083* H 18 s(100.00%) -1.0000 -0.0035 8. (1.97722) BD ( 1) C 3 - C 4 ( 50.67%) 0.7118* C 3 s( 23.06%)p 3.33( 76.89%)d 0.00( 0.05%) 0.0000 0.4802 0.0016 0.0004 -0.3533 -0.0138 -0.7849 -0.0027 -0.1658 0.0198 0.0117 0.0035 0.0096 -0.0144 -0.0079 ( 49.33%) 0.7023* C 4 s( 25.34%)p 2.94( 74.61%)d 0.00( 0.05%) 0.0003 0.5033 0.0000 0.0009 0.1005 -0.0149 0.8038 -0.0021 0.2989 0.0186 0.0102 0.0031 0.0103 -0.0155 -0.0089 9. (1.98069) BD ( 1) C 3 - C 7 ( 50.98%) 0.7140* C 3 s( 28.33%)p 2.53( 71.63%)d 0.00( 0.04%) 0.0001 0.5320 -0.0161 0.0012 -0.5420 -0.0095 0.6144 0.0097 -0.2107 0.0211 -0.0176 0.0072 -0.0064 -0.0009 -0.0060 ( 49.02%) 0.7002* C 7 s( 33.20%)p 2.01( 66.76%)d 0.00( 0.04%) 0.0000 0.5762 0.0020 0.0012 0.5312 -0.0113 -0.5820 -0.0096 0.2154 0.0095 -0.0150 0.0057 -0.0070 0.0003 -0.0096 10. (1.96669) BD ( 1) C 3 - H 12 ( 62.92%) 0.7932* C 3 s( 23.65%)p 3.23( 76.30%)d 0.00( 0.06%) -0.0002 0.4862 0.0078 -0.0017 0.1840 -0.0113 0.0341 0.0120 0.8530 -0.0105 -0.0013 0.0082 0.0003 0.0010 0.0227 ( 37.08%) 0.6089* H 12 s(100.00%) 1.0000 0.0034 11. (1.99140) BD ( 1) C 4 - H 5 ( 61.82%) 0.7863* C 4 s( 25.22%)p 2.96( 74.72%)d 0.00( 0.06%) 0.0000 -0.5022 0.0016 0.0004 0.2210 0.0161 0.5274 -0.0003 -0.6478 0.0175 -0.0055 0.0057 0.0198 0.0056 -0.0100 ( 38.18%) 0.6179* H 5 s(100.00%) -1.0000 -0.0017 12. (1.98712) BD ( 1) C 4 - H 6 ( 61.76%) 0.7859* C 4 s( 24.91%)p 3.01( 75.03%)d 0.00( 0.06%) 0.0001 -0.4990 -0.0050 0.0010 0.6183 0.0085 0.0103 0.0209 0.6059 -0.0175 0.0002 -0.0211 0.0018 -0.0091 -0.0088 ( 38.24%) 0.6184* H 6 s(100.00%) -1.0000 -0.0023 13. (1.99020) BD ( 1) C 7 - C 8 ( 50.93%) 0.7137* C 7 s( 38.34%)p 1.61( 61.62%)d 0.00( 0.03%) 0.0000 0.6188 -0.0223 0.0003 0.2109 -0.0113 0.7171 0.0400 -0.2358 -0.0121 0.0091 -0.0026 -0.0084 -0.0115 -0.0076 ( 49.07%) 0.7005* C 8 s( 39.48%)p 1.53( 60.47%)d 0.00( 0.04%) 0.0001 0.6281 -0.0190 0.0004 -0.2084 -0.0188 -0.7212 -0.0298 0.1997 0.0101 0.0077 -0.0021 -0.0092 -0.0134 -0.0093 14. (1.98267) BD ( 2) C 7 - C 8 ( 49.02%) 0.7002* C 7 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0001 -0.0047 -0.0085 -0.0012 -0.0248 0.0042 0.3222 -0.0093 0.9455 -0.0279 0.0024 0.0074 0.0203 -0.0075 -0.0121 ( 50.98%) 0.7140* C 8 s( 0.01%)p99.99( 99.92%)d 5.62( 0.07%) 0.0000 0.0104 -0.0028 -0.0005 -0.0324 0.0008 0.2837 -0.0097 0.9575 -0.0274 -0.0014 -0.0069 -0.0208 0.0070 0.0111 15. (1.97886) BD ( 1) C 7 - H 11 ( 61.46%) 0.7839* C 7 s( 28.44%)p 2.51( 71.50%)d 0.00( 0.06%) 0.0004 -0.5329 -0.0181 0.0013 0.8195 -0.0106 0.2021 -0.0074 -0.0502 0.0017 -0.0092 0.0026 0.0013 -0.0186 0.0127 ( 38.54%) 0.6208* H 11 s(100.00%) -1.0000 -0.0025 16. (1.98602) BD ( 1) C 8 - H 9 ( 60.88%) 0.7802* C 8 s( 30.38%)p 2.29( 69.56%)d 0.00( 0.06%) -0.0003 0.5511 0.0102 0.0005 0.7985 -0.0054 0.2347 0.0217 -0.0484 -0.0049 0.0095 -0.0018 -0.0013 0.0183 -0.0132 ( 39.12%) 0.6255* H 9 s(100.00%) 1.0000 0.0022 17. (1.98647) BD ( 1) C 8 - H 10 ( 60.96%) 0.7807* C 8 s( 30.12%)p 2.32( 69.82%)d 0.00( 0.06%) 0.0003 -0.5488 -0.0061 0.0008 0.5628 -0.0136 -0.5847 -0.0101 0.1982 0.0031 0.0193 -0.0067 0.0068 -0.0014 0.0112 ( 39.04%) 0.6249* H 10 s(100.00%) -1.0000 -0.0012 18. (1.98994) BD ( 1) C 13 - C 14 ( 51.00%) 0.7142* C 13 s( 38.37%)p 1.61( 61.59%)d 0.00( 0.04%) 0.0001 0.6190 -0.0242 0.0001 0.4876 0.0344 0.5645 0.0219 -0.2405 0.0057 0.0141 -0.0060 -0.0082 -0.0031 -0.0063 ( 49.00%) 0.7000* C 14 s( 39.70%)p 1.52( 60.26%)d 0.00( 0.04%) 0.0002 0.6298 -0.0192 0.0001 -0.4654 -0.0160 -0.5779 -0.0280 0.2250 0.0172 0.0163 -0.0048 -0.0083 -0.0025 -0.0074 19. (1.97622) BD ( 2) C 13 - C 14 ( 48.82%) 0.6987* C 13 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) -0.0000 0.0062 0.0019 0.0003 -0.4929 0.0158 0.6599 -0.0168 0.5658 -0.0148 0.0006 0.0134 0.0056 -0.0206 -0.0086 ( 51.18%) 0.7154* C 14 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0076 0.0008 0.0003 -0.5062 0.0157 0.6404 -0.0196 0.5762 -0.0165 -0.0007 -0.0129 -0.0058 0.0202 0.0074 20. (1.97885) BD ( 1) C 13 - H 17 ( 61.35%) 0.7833* C 13 s( 28.40%)p 2.52( 71.54%)d 0.00( 0.06%) -0.0005 0.5326 0.0180 -0.0013 0.1890 0.0047 -0.4539 0.0103 0.6881 -0.0092 -0.0043 0.0087 -0.0190 -0.0042 0.0124 ( 38.65%) 0.6217* H 17 s(100.00%) 1.0000 0.0024 21. (1.98697) BD ( 1) C 14 - H 15 ( 60.96%) 0.7808* C 14 s( 30.04%)p 2.33( 69.90%)d 0.00( 0.06%) -0.0002 0.5481 0.0067 -0.0006 0.7062 0.0019 0.1857 0.0126 0.4068 -0.0122 0.0070 0.0186 0.0030 0.0138 -0.0021 ( 39.04%) 0.6248* H 15 s(100.00%) 1.0000 0.0014 22. (1.98648) BD ( 1) C 14 - H 16 ( 60.70%) 0.7791* C 14 s( 30.25%)p 2.30( 69.69%)d 0.00( 0.06%) -0.0003 0.5499 0.0098 0.0005 -0.1635 0.0192 0.4681 0.0125 -0.6712 0.0014 -0.0044 0.0086 -0.0190 -0.0046 0.0114 ( 39.30%) 0.6269* H 16 s(100.00%) 1.0000 0.0020 23. (1.99929) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0004 0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 24. (1.99912) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0004 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 25. (1.99912) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0001 -0.0000 -0.0001 -0.0000 0.0004 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 26. (1.99930) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0002 0.0000 -0.0002 0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 27. (1.99908) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 28. (1.99910) CR ( 1) C 8 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 29. (1.99907) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 30. (1.99910) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 0.0000 0.0003 0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 31. (0.00354) RY*( 1) C 1 s( 1.78%)p49.99( 88.98%)d 5.19( 9.24%) 0.0000 -0.0116 0.1329 -0.0011 -0.0113 -0.3191 -0.0020 -0.0031 -0.0359 -0.8869 -0.0312 0.1241 -0.2445 0.0459 -0.1187 32. (0.00214) RY*( 2) C 1 s( 1.87%)p35.19( 65.67%)d17.39( 32.46%) 0.0000 -0.0176 0.1300 -0.0382 -0.0050 0.5710 -0.0013 -0.5636 0.0001 -0.1143 0.4816 0.0343 -0.2427 0.1758 -0.0412 33. (0.00072) RY*( 3) C 1 s( 16.23%)p 4.78( 77.50%)d 0.39( 6.27%) -0.0000 -0.0041 0.4028 0.0043 0.0156 -0.6236 0.0103 -0.5583 -0.0032 0.2720 0.0773 -0.1272 -0.0837 -0.1727 0.0615 34. (0.00034) RY*( 4) C 1 s( 69.98%)p 0.35( 24.60%)d 0.08( 5.41%) -0.0000 0.0152 0.8313 0.0924 -0.0083 0.1186 -0.0039 0.4751 0.0048 0.0784 0.1798 0.0161 0.0339 0.1382 -0.0361 35. (0.00021) RY*( 5) C 1 s( 1.22%)p 6.39( 7.81%)d74.39( 90.97%) 0.0000 -0.0042 0.1081 -0.0230 -0.0066 0.2533 0.0001 0.0643 0.0021 -0.0988 -0.2884 -0.6060 -0.4329 -0.3691 0.3682 36. (0.00014) RY*( 6) C 1 s( 10.63%)p 2.12( 22.48%)d 6.30( 66.90%) 0.0000 -0.0193 0.3120 -0.0923 -0.0104 0.3023 0.0053 -0.3399 0.0016 -0.1331 -0.6217 0.2621 0.4363 -0.1511 0.0237 37. (0.00003) RY*( 7) C 1 s( 0.08%)p27.59( 2.08%)d99.99( 97.84%) 38. (0.00001) RY*( 8) C 1 s( 4.56%)p 1.58( 7.20%)d19.34( 88.23%) 39. (0.00002) RY*( 9) C 1 s( 0.94%)p 2.04( 1.92%)d99.99( 97.14%) 40. (0.00000) RY*(10) C 1 s( 92.83%)p 0.02( 1.87%)d 0.06( 5.30%) 41. (0.00656) RY*( 1) C 2 s( 2.04%)p46.43( 94.55%)d 1.68( 3.41%) -0.0000 0.0216 0.1402 0.0157 -0.0012 -0.1532 -0.0193 -0.7113 0.0272 0.6441 -0.0459 0.0374 -0.1156 -0.0232 0.1294 42. (0.00341) RY*( 2) C 2 s( 3.27%)p26.60( 86.97%)d 2.99( 9.76%) 0.0000 -0.0143 0.1802 0.0015 0.0049 0.8494 -0.0014 0.1889 0.0098 0.3353 -0.1925 -0.1026 0.0187 -0.1849 0.1245 43. (0.00127) RY*( 3) C 2 s( 13.75%)p 5.03( 69.22%)d 1.24( 17.04%) -0.0000 -0.0046 0.3707 -0.0073 -0.0026 0.2040 0.0212 -0.5344 0.0077 -0.6037 -0.1492 0.0416 0.3467 -0.0797 0.1408 44. (0.00105) RY*( 4) C 2 s( 19.88%)p 1.58( 31.36%)d 2.45( 48.76%) -0.0000 0.0111 0.4457 0.0022 0.0160 -0.4169 -0.0079 0.3426 -0.0024 0.1487 -0.6395 0.0662 0.2063 -0.1623 0.0733 45. (0.00048) RY*( 5) C 2 s( 0.29%)p12.57( 3.67%)d99.99( 96.04%) -0.0000 0.0015 0.0539 0.0033 -0.0061 -0.1080 0.0086 0.1251 0.0081 0.0958 0.5216 0.3193 0.2940 -0.6573 0.2606 46. (0.00034) RY*( 6) C 2 s( 57.94%)p 0.03( 1.90%)d 0.69( 40.16%) -0.0000 -0.0025 0.7597 0.0478 0.0159 -0.0529 0.0002 0.1228 0.0030 -0.0293 0.4427 -0.2390 -0.3424 0.1211 -0.1291 47. (0.00012) RY*( 7) C 2 s( 0.08%)p43.96( 3.55%)d99.99( 96.37%) -0.0000 -0.0021 0.0246 0.0140 -0.0114 0.0819 0.0183 -0.1113 0.0121 -0.1255 -0.1872 0.4297 -0.4559 -0.4294 -0.5932 48. (0.00006) RY*( 8) C 2 s( 13.27%)p 0.43( 5.67%)d 6.11( 81.06%) 49. (0.00004) RY*( 9) C 2 s( 10.63%)p 0.20( 2.16%)d 8.20( 87.21%) 50. (0.00001) RY*(10) C 2 s( 78.91%)p 0.01( 1.11%)d 0.25( 19.98%) 51. (0.00382) RY*( 1) C 3 s( 5.81%)p15.05( 87.39%)d 1.17( 6.80%) -0.0000 0.0017 0.2399 0.0220 -0.0063 -0.7411 0.0062 -0.1775 -0.0220 -0.5409 0.0676 0.0058 0.0384 0.1113 0.2226 52. (0.00348) RY*( 2) C 3 s( 0.24%)p99.99( 91.31%)d35.04( 8.45%) -0.0000 -0.0004 0.0480 -0.0103 -0.0134 0.1900 -0.0054 0.8188 -0.0159 -0.4540 0.1901 0.1078 -0.0783 -0.1086 0.1371 53. (0.00186) RY*( 3) C 3 s( 6.85%)p 8.29( 56.73%)d 5.32( 36.42%) 0.0000 -0.0193 0.2605 -0.0146 0.0012 -0.3765 0.0059 0.3014 0.0086 0.5784 0.4483 0.0235 -0.3147 0.2368 -0.0869 54. (0.00096) RY*( 4) C 3 s( 44.78%)p 0.83( 37.13%)d 0.40( 18.08%) -0.0000 0.0199 0.6686 0.0189 -0.0123 0.4778 0.0063 -0.3333 -0.0096 -0.1778 0.1972 0.2057 -0.2565 0.1736 0.0610 55. (0.00035) RY*( 5) C 3 s( 27.71%)p 0.05( 1.35%)d 2.56( 70.93%) -0.0000 -0.0020 0.5259 0.0234 -0.0073 -0.0257 0.0143 0.0971 0.0088 0.0558 -0.0281 -0.5932 0.2928 -0.4641 -0.2358 56. (0.00027) RY*( 6) C 3 s( 0.01%)p 1.00( 2.00%)d49.10( 97.99%) -0.0000 0.0043 0.0033 0.0080 -0.0079 0.0859 0.0069 0.0591 0.0072 -0.0945 0.2697 0.0476 0.6838 0.5452 -0.3743 57. (0.00016) RY*( 7) C 3 s( 14.17%)p 1.00( 14.23%)d 5.05( 71.61%) 0.0000 -0.0159 0.3752 -0.0256 -0.0012 -0.0660 -0.0105 0.2506 -0.0071 0.2737 -0.6432 0.3237 0.2850 0.1661 0.2979 58. (0.00004) RY*( 8) C 3 s( 7.20%)p 0.55( 3.94%)d12.34( 88.86%) 59. (0.00005) RY*( 9) C 3 s( 9.69%)p 0.54( 5.24%)d 8.78( 85.07%) 60. (0.00001) RY*(10) C 3 s( 83.62%)p 0.01( 0.81%)d 0.19( 15.57%) 61. (0.00356) RY*( 1) C 4 s( 1.50%)p59.81( 89.68%)d 5.88( 8.82%) 0.0000 -0.0106 0.1220 -0.0004 0.0045 0.2786 -0.0192 -0.4442 0.0308 0.7877 -0.0914 0.2087 0.1592 0.1025 0.0217 62. (0.00225) RY*( 2) C 4 s( 1.33%)p49.45( 65.71%)d24.81( 32.97%) 0.0000 -0.0177 0.1086 -0.0342 0.0032 -0.7690 -0.0049 -0.2528 0.0008 0.0413 -0.4751 -0.0302 0.2319 -0.1982 0.1000 63. (0.00073) RY*( 3) C 4 s( 15.29%)p 5.06( 77.44%)d 0.48( 7.27%) -0.0000 -0.0037 0.3911 0.0019 -0.0089 0.3314 0.0144 -0.6271 0.0071 -0.5206 0.0108 -0.0924 0.1484 -0.1463 0.1435 64. (0.00036) RY*( 4) C 4 s( 69.38%)p 0.37( 25.39%)d 0.08( 5.23%) -0.0000 0.0148 0.8293 0.0763 0.0058 0.0945 -0.0070 0.4806 -0.0062 0.1178 -0.1904 -0.0800 0.0087 -0.0704 -0.0680 65. (0.00021) RY*( 5) C 4 s( 0.08%)p56.21( 4.52%)d99.99( 95.40%) 0.0000 0.0006 0.0268 -0.0092 0.0021 -0.0849 -0.0024 0.1588 -0.0024 0.1131 0.3896 -0.3130 0.4509 0.1564 0.6902 66. (0.00010) RY*( 6) C 4 s( 13.33%)p 1.88( 25.10%)d 4.62( 61.57%) 67. (0.00002) RY*( 7) C 4 s( 0.15%)p19.01( 2.77%)d99.99( 97.08%) 68. (0.00002) RY*( 8) C 4 s( 1.23%)p 2.45( 3.02%)d77.88( 95.75%) 69. (0.00001) RY*( 9) C 4 s( 0.24%)p22.83( 5.47%)d99.99( 94.29%) 70. (0.00000) RY*(10) C 4 s( 97.58%)p 0.01( 1.03%)d 0.01( 1.39%) 71. (0.00102) RY*( 1) H 5 s(100.00%) -0.0017 1.0000 72. (0.00137) RY*( 1) H 6 s(100.00%) -0.0023 1.0000 73. (0.00418) RY*( 1) C 7 s( 1.14%)p78.31( 89.19%)d 8.49( 9.67%) -0.0000 0.0059 0.1064 0.0064 0.0257 0.9414 0.0029 0.0333 -0.0053 -0.0624 0.1588 -0.0687 0.0817 0.2418 -0.0404 74. (0.00298) RY*( 2) C 7 s( 7.66%)p10.85( 83.13%)d 1.20( 9.20%) -0.0000 -0.0004 0.2753 0.0296 0.0022 0.0157 0.0238 0.1778 0.0287 0.8934 0.0614 0.1068 -0.1973 0.1068 0.1627 75. (0.00292) RY*( 3) C 7 s( 2.87%)p33.15( 95.27%)d 0.65( 1.86%) -0.0000 0.0231 0.1646 -0.0332 0.0006 0.0246 0.0336 -0.9614 -0.0164 0.1624 0.0904 -0.0372 0.0264 -0.0804 -0.0429 76. (0.00035) RY*( 4) C 7 s( 66.59%)p 0.14( 9.61%)d 0.36( 23.79%) -0.0000 -0.0022 0.8159 -0.0128 0.0162 -0.1586 0.0214 0.0363 -0.0044 -0.2626 -0.3022 0.0345 0.0217 0.3703 -0.0887 77. (0.00010) RY*( 5) C 7 s( 25.23%)p 0.16( 3.94%)d 2.81( 70.84%) 78. (0.00005) RY*( 6) C 7 s( 5.52%)p 1.57( 8.65%)d15.56( 85.83%) 79. (0.00003) RY*( 7) C 7 s( 54.40%)p 0.08( 4.11%)d 0.76( 41.49%) 80. (0.00001) RY*( 8) C 7 s( 0.46%)p 0.51( 0.24%)d99.99( 99.30%) 81. (0.00002) RY*( 9) C 7 s( 0.35%)p 4.54( 1.58%)d99.99( 98.08%) 82. (0.00000) RY*(10) C 7 s( 35.78%)p 0.13( 4.47%)d 1.67( 59.74%) 83. (0.00350) RY*( 1) C 8 s( 0.44%)p99.99( 91.32%)d18.84( 8.25%) -0.0000 -0.0057 0.0639 0.0163 -0.0201 -0.9083 0.0087 0.2714 -0.0029 -0.1184 0.2328 -0.0710 0.0532 0.1424 -0.0097 84. (0.00122) RY*( 2) C 8 s( 16.56%)p 5.03( 83.25%)d 0.01( 0.19%) -0.0000 0.0045 0.4062 -0.0245 -0.0177 0.3136 -0.0428 0.8286 0.0151 -0.2128 0.0250 0.0018 -0.0096 0.0275 -0.0198 85. (0.00017) RY*( 3) C 8 s( 0.44%)p99.99( 93.96%)d12.76( 5.60%) 0.0000 -0.0005 0.0632 0.0201 -0.0004 -0.0667 0.0094 0.2372 0.0227 0.9371 0.0042 0.1175 -0.1501 -0.0116 0.1398 86. (0.00005) RY*( 4) C 8 s( 58.18%)p 0.14( 7.92%)d 0.58( 33.90%) 87. (0.00000) RY*( 5) C 8 s( 91.40%)p 0.03( 2.55%)d 0.07( 6.05%) 88. (0.00001) RY*( 6) C 8 s( 1.69%)p 3.38( 5.69%)d54.96( 92.62%) 89. (0.00000) RY*( 7) C 8 s( 0.72%)p 2.50( 1.79%)d99.99( 97.50%) 90. (0.00000) RY*( 8) C 8 s( 0.25%)p 9.93( 2.44%)d99.99( 97.31%) 91. (0.00001) RY*( 9) C 8 s( 28.08%)p 0.33( 9.35%)d 2.23( 62.57%) 92. (0.00001) RY*(10) C 8 s( 2.26%)p 0.86( 1.95%)d42.32( 95.79%) 93. (0.00107) RY*( 1) H 9 s(100.00%) -0.0022 1.0000 94. (0.00072) RY*( 1) H 10 s(100.00%) -0.0012 1.0000 95. (0.00121) RY*( 1) H 11 s(100.00%) -0.0025 1.0000 96. (0.00153) RY*( 1) H 12 s(100.00%) -0.0034 1.0000 97. (0.00504) RY*( 1) C 13 s( 1.08%)p86.13( 93.05%)d 5.43( 5.87%) -0.0000 -0.0119 0.1006 0.0233 -0.0117 0.1009 0.0013 0.6055 -0.0166 -0.7438 -0.1270 0.0388 -0.1147 -0.0810 0.1462 98. (0.00332) RY*( 2) C 13 s( 3.23%)p28.68( 92.67%)d 1.27( 4.09%) -0.0000 0.0251 0.1766 -0.0221 0.0166 -0.8734 0.0274 -0.2862 -0.0086 -0.2844 -0.0475 -0.0924 -0.1442 -0.0834 0.0490 99. (0.00232) RY*( 3) C 13 s( 0.91%)p89.80( 81.28%)d19.69( 17.82%) -0.0000 0.0009 0.0951 -0.0000 0.0221 0.3744 -0.0174 -0.6672 -0.0195 -0.4757 0.1619 0.1646 0.1551 -0.3108 0.0650 100. (0.00056) RY*( 4) C 13 s( 83.22%)p 0.05( 4.28%)d 0.15( 12.50%) -0.0000 -0.0018 0.9121 0.0138 0.0126 0.1003 0.0235 0.0022 -0.0142 0.1784 -0.1236 0.2439 -0.0328 0.1936 0.1082 101. (0.00009) RY*( 5) C 13 s( 31.03%)p 0.04( 1.23%)d 2.18( 67.74%) 102. (0.00004) RY*( 6) C 13 s( 5.61%)p 1.37( 7.70%)d15.44( 86.69%) 103. (0.00001) RY*( 7) C 13 s( 32.56%)p 0.26( 8.43%)d 1.81( 59.01%) 104. (0.00001) RY*( 8) C 13 s( 8.43%)p 0.88( 7.44%)d 9.97( 84.12%) 105. (0.00001) RY*( 9) C 13 s( 32.93%)p 0.11( 3.55%)d 1.93( 63.52%) 106. (0.00001) RY*(10) C 13 s( 1.02%)p 0.54( 0.55%)d96.19( 98.43%) 107. (0.00380) RY*( 1) C 14 s( 0.16%)p99.99( 91.67%)d52.00( 8.17%) 0.0000 -0.0048 0.0377 0.0113 0.0163 0.6097 -0.0018 -0.1686 0.0146 0.7184 -0.1019 -0.0803 -0.1712 -0.1488 0.1158 108. (0.00119) RY*( 2) C 14 s( 17.14%)p 4.81( 82.40%)d 0.03( 0.47%) -0.0000 0.0040 0.4132 -0.0252 -0.0265 0.5050 -0.0376 0.6855 0.0186 -0.3108 -0.0178 0.0175 -0.0499 -0.0191 0.0343 109. (0.00014) RY*( 3) C 14 s( 0.21%)p99.99( 93.75%)d29.34( 6.04%) -0.0000 -0.0005 0.0292 0.0348 0.0122 0.4886 -0.0160 -0.6256 -0.0137 -0.5539 0.0980 0.0863 0.1179 -0.1641 0.0502 110. (0.00004) RY*( 4) C 14 s( 68.70%)p 0.14( 9.29%)d 0.32( 22.01%) 111. (0.00000) RY*( 5) C 14 s( 95.88%)p 0.04( 4.05%)d 0.00( 0.07%) 112. (0.00000) RY*( 6) C 14 s( 0.03%)p68.26( 2.10%)d99.99( 97.87%) 113. (0.00001) RY*( 7) C 14 s( 13.90%)p 0.29( 4.01%)d 5.91( 82.10%) 114. (0.00001) RY*( 8) C 14 s( 0.97%)p 5.61( 5.42%)d96.75( 93.61%) 115. (0.00000) RY*( 9) C 14 s( 0.72%)p 6.74( 4.83%)d99.99( 94.45%) 116. (0.00000) RY*(10) C 14 s( 2.31%)p 1.17( 2.70%)d41.13( 94.99%) 117. (0.00080) RY*( 1) H 15 s(100.00%) -0.0014 1.0000 118. (0.00088) RY*( 1) H 16 s(100.00%) -0.0020 1.0000 119. (0.00118) RY*( 1) H 17 s(100.00%) -0.0024 1.0000 120. (0.00168) RY*( 1) H 18 s(100.00%) -0.0035 1.0000 121. (0.00093) RY*( 1) H 19 s(100.00%) -0.0016 1.0000 122. (0.00129) RY*( 1) H 20 s(100.00%) -0.0022 1.0000 123. (0.01344) BD*( 1) C 1 - C 2 ( 50.82%) 0.7129* C 1 s( 25.23%)p 2.96( 74.71%)d 0.00( 0.06%) -0.0004 -0.5023 0.0006 -0.0010 -0.2878 -0.0151 -0.8146 0.0025 -0.0130 0.0188 -0.0065 -0.0010 -0.0043 0.0190 0.0115 ( 49.18%) -0.7013* C 2 s( 23.37%)p 3.28( 76.58%)d 0.00( 0.05%) -0.0000 -0.4835 -0.0019 -0.0004 0.0347 -0.0185 0.8614 -0.0004 0.1462 0.0293 -0.0052 0.0001 -0.0017 0.0184 0.0115 124. (0.00331) BD*( 1) C 1 - C 4 ( 50.03%) 0.7073* C 1 s( 24.36%)p 3.10( 75.58%)d 0.00( 0.05%) 0.0001 0.4936 -0.0052 0.0011 -0.8164 -0.0134 -0.0203 -0.0230 0.2969 -0.0045 -0.0058 -0.0140 0.0016 0.0163 -0.0063 ( 49.97%) -0.7069* C 4 s( 24.43%)p 3.09( 75.51%)d 0.00( 0.05%) 0.0001 0.4943 -0.0050 0.0010 0.7468 0.0002 -0.2723 -0.0261 -0.3500 -0.0041 -0.0054 -0.0135 0.0023 0.0165 -0.0062 125. (0.01057) BD*( 1) C 1 - H 19 ( 38.00%) 0.6165* C 1 s( 25.37%)p 2.94( 74.57%)d 0.00( 0.06%) -0.0001 0.5037 -0.0012 -0.0005 0.0182 0.0140 -0.3039 -0.0124 -0.8077 0.0155 -0.0009 0.0013 0.0117 -0.0020 0.0208 ( 62.00%) -0.7874* H 19 s(100.00%) 1.0000 0.0016 126. (0.01164) BD*( 1) C 1 - H 20 ( 38.32%) 0.6190* C 1 s( 24.93%)p 3.01( 75.01%)d 0.00( 0.06%) -0.0001 0.4992 0.0049 -0.0010 0.4989 0.0013 -0.4926 -0.0152 0.5076 -0.0261 -0.0126 0.0154 -0.0139 -0.0001 0.0042 ( 61.68%) -0.7854* H 20 s(100.00%) 1.0000 0.0022 127. (0.02266) BD*( 1) C 2 - C 3 ( 50.11%) 0.7079* C 2 s( 24.04%)p 3.16( 75.91%)d 0.00( 0.05%) 0.0002 0.4903 0.0050 0.0007 -0.6789 0.0015 0.2176 0.0243 0.5002 -0.0048 -0.0024 -0.0189 0.0029 0.0114 0.0017 ( 49.89%) -0.7063* C 3 s( 24.90%)p 3.01( 75.05%)d 0.00( 0.05%) 0.0003 0.4990 0.0044 0.0006 0.7392 0.0009 0.0667 0.0141 -0.4465 0.0104 -0.0022 -0.0177 0.0017 0.0127 0.0003 128. (0.02251) BD*( 1) C 2 - C 13 ( 49.19%) 0.7014* C 2 s( 28.02%)p 2.57( 71.94%)d 0.00( 0.04%) -0.0002 -0.5291 0.0158 -0.0012 -0.7290 -0.0120 -0.2030 -0.0088 -0.3826 0.0097 -0.0063 -0.0160 -0.0025 -0.0121 0.0015 ( 50.81%) -0.7128* C 13 s( 33.19%)p 2.01( 66.77%)d 0.00( 0.04%) -0.0000 -0.5761 -0.0041 -0.0014 0.6944 0.0000 0.1950 0.0070 0.3839 -0.0026 -0.0068 -0.0149 -0.0012 -0.0112 0.0022 129. (0.01804) BD*( 1) C 2 - H 18 ( 37.01%) 0.6083* C 2 s( 24.51%)p 3.08( 75.43%)d 0.00( 0.06%) -0.0003 0.4950 0.0072 -0.0016 -0.0732 0.0113 0.4098 -0.0086 -0.7620 0.0127 -0.0016 0.0054 -0.0163 -0.0028 0.0164 ( 62.99%) -0.7937* H 18 s(100.00%) 1.0000 0.0035 130. (0.00960) BD*( 1) C 3 - C 4 ( 49.33%) 0.7023* C 3 s( 23.06%)p 3.33( 76.89%)d 0.00( 0.05%) -0.0000 -0.4802 -0.0016 -0.0004 0.3533 0.0138 0.7849 0.0027 0.1658 -0.0198 -0.0117 -0.0035 -0.0096 0.0144 0.0079 ( 50.67%) -0.7118* C 4 s( 25.34%)p 2.94( 74.61%)d 0.00( 0.05%) -0.0003 -0.5033 -0.0000 -0.0009 -0.1005 0.0149 -0.8038 0.0021 -0.2989 -0.0186 -0.0102 -0.0031 -0.0103 0.0155 0.0089 131. (0.02298) BD*( 1) C 3 - C 7 ( 49.02%) 0.7002* C 3 s( 28.33%)p 2.53( 71.63%)d 0.00( 0.04%) -0.0001 -0.5320 0.0161 -0.0012 0.5420 0.0095 -0.6144 -0.0097 0.2107 -0.0211 0.0176 -0.0072 0.0064 0.0009 0.0060 ( 50.98%) -0.7140* C 7 s( 33.20%)p 2.01( 66.76%)d 0.00( 0.04%) -0.0000 -0.5762 -0.0020 -0.0012 -0.5312 0.0113 0.5820 0.0096 -0.2154 -0.0095 0.0150 -0.0057 0.0070 -0.0003 0.0096 132. (0.02123) BD*( 1) C 3 - H 12 ( 37.08%) 0.6089* C 3 s( 23.65%)p 3.23( 76.30%)d 0.00( 0.06%) 0.0002 -0.4862 -0.0078 0.0017 -0.1840 0.0113 -0.0341 -0.0120 -0.8530 0.0105 0.0013 -0.0082 -0.0003 -0.0010 -0.0227 ( 62.92%) -0.7932* H 12 s(100.00%) -1.0000 -0.0034 133. (0.01104) BD*( 1) C 4 - H 5 ( 38.18%) 0.6179* C 4 s( 25.22%)p 2.96( 74.72%)d 0.00( 0.06%) -0.0000 0.5022 -0.0016 -0.0004 -0.2210 -0.0161 -0.5274 0.0003 0.6478 -0.0175 0.0055 -0.0057 -0.0198 -0.0056 0.0100 ( 61.82%) -0.7863* H 5 s(100.00%) 1.0000 0.0017 134. (0.01172) BD*( 1) C 4 - H 6 ( 38.24%) 0.6184* C 4 s( 24.91%)p 3.01( 75.03%)d 0.00( 0.06%) -0.0001 0.4990 0.0050 -0.0010 -0.6183 -0.0085 -0.0103 -0.0209 -0.6059 0.0175 -0.0002 0.0211 -0.0018 0.0091 0.0088 ( 61.76%) -0.7859* H 6 s(100.00%) 1.0000 0.0023 135. (0.00866) BD*( 1) C 7 - C 8 ( 49.07%) 0.7005* C 7 s( 38.34%)p 1.61( 61.62%)d 0.00( 0.03%) -0.0000 -0.6188 0.0223 -0.0003 -0.2109 0.0113 -0.7171 -0.0400 0.2358 0.0121 -0.0091 0.0026 0.0084 0.0115 0.0076 ( 50.93%) -0.7137* C 8 s( 39.48%)p 1.53( 60.47%)d 0.00( 0.04%) -0.0001 -0.6281 0.0190 -0.0004 0.2084 0.0188 0.7212 0.0298 -0.1997 -0.0101 -0.0077 0.0021 0.0092 0.0134 0.0093 136. (0.02822) BD*( 2) C 7 - C 8 ( 50.98%) 0.7140* C 7 s( 0.01%)p 1.00( 99.92%)d 0.00( 0.07%) 0.0001 -0.0047 -0.0085 -0.0012 -0.0248 0.0042 0.3222 -0.0093 0.9455 -0.0279 0.0024 0.0074 0.0203 -0.0075 -0.0121 ( 49.02%) -0.7002* C 8 s( 0.01%)p99.99( 99.92%)d 5.62( 0.07%) 0.0000 0.0104 -0.0028 -0.0005 -0.0324 0.0008 0.2837 -0.0097 0.9575 -0.0274 -0.0014 -0.0069 -0.0208 0.0070 0.0111 137. (0.01697) BD*( 1) C 7 - H 11 ( 38.54%) 0.6208* C 7 s( 28.44%)p 2.51( 71.50%)d 0.00( 0.06%) -0.0004 0.5329 0.0181 -0.0013 -0.8195 0.0106 -0.2021 0.0074 0.0502 -0.0017 0.0092 -0.0026 -0.0013 0.0186 -0.0127 ( 61.46%) -0.7839* H 11 s(100.00%) 1.0000 0.0025 138. (0.01023) BD*( 1) C 8 - H 9 ( 39.12%) 0.6255* C 8 s( 30.38%)p 2.29( 69.56%)d 0.00( 0.06%) 0.0003 -0.5511 -0.0102 -0.0005 -0.7985 0.0054 -0.2347 -0.0217 0.0484 0.0049 -0.0095 0.0018 0.0013 -0.0183 0.0132 ( 60.88%) -0.7802* H 9 s(100.00%) -1.0000 -0.0022 139. (0.00725) BD*( 1) C 8 - H 10 ( 39.04%) 0.6249* C 8 s( 30.12%)p 2.32( 69.82%)d 0.00( 0.06%) -0.0003 0.5488 0.0061 -0.0008 -0.5628 0.0136 0.5847 0.0101 -0.1982 -0.0031 -0.0193 0.0067 -0.0068 0.0014 -0.0112 ( 60.96%) -0.7807* H 10 s(100.00%) 1.0000 0.0012 140. (0.00805) BD*( 1) C 13 - C 14 ( 49.00%) 0.7000* C 13 s( 38.37%)p 1.61( 61.59%)d 0.00( 0.04%) -0.0001 -0.6190 0.0242 -0.0001 -0.4876 -0.0344 -0.5645 -0.0219 0.2405 -0.0057 -0.0141 0.0060 0.0082 0.0031 0.0063 ( 51.00%) -0.7142* C 14 s( 39.70%)p 1.52( 60.26%)d 0.00( 0.04%) -0.0002 -0.6298 0.0192 -0.0001 0.4654 0.0160 0.5779 0.0280 -0.2250 -0.0172 -0.0163 0.0048 0.0083 0.0025 0.0074 141. (0.03086) BD*( 2) C 13 - C 14 ( 51.18%) 0.7154* C 13 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) -0.0000 0.0062 0.0019 0.0003 -0.4929 0.0158 0.6599 -0.0168 0.5658 -0.0148 0.0006 0.0134 0.0056 -0.0206 -0.0086 ( 48.82%) -0.6987* C 14 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0076 0.0008 0.0003 -0.5062 0.0157 0.6404 -0.0196 0.5762 -0.0165 -0.0007 -0.0129 -0.0058 0.0202 0.0074 142. (0.01744) BD*( 1) C 13 - H 17 ( 38.65%) 0.6217* C 13 s( 28.40%)p 2.52( 71.54%)d 0.00( 0.06%) 0.0005 -0.5326 -0.0180 0.0013 -0.1890 -0.0047 0.4539 -0.0103 -0.6881 0.0092 0.0043 -0.0087 0.0190 0.0042 -0.0124 ( 61.35%) -0.7833* H 17 s(100.00%) -1.0000 -0.0024 143. (0.00760) BD*( 1) C 14 - H 15 ( 39.04%) 0.6248* C 14 s( 30.04%)p 2.33( 69.90%)d 0.00( 0.06%) 0.0002 -0.5481 -0.0067 0.0006 -0.7062 -0.0019 -0.1857 -0.0126 -0.4068 0.0122 -0.0070 -0.0186 -0.0030 -0.0138 0.0021 ( 60.96%) -0.7808* H 15 s(100.00%) -1.0000 -0.0014 144. (0.01005) BD*( 1) C 14 - H 16 ( 39.30%) 0.6269* C 14 s( 30.25%)p 2.30( 69.69%)d 0.00( 0.06%) 0.0003 -0.5499 -0.0098 -0.0005 0.1635 -0.0192 -0.4681 -0.0125 0.6712 -0.0014 0.0044 -0.0086 0.0190 0.0046 -0.0114 ( 60.70%) -0.7791* H 16 s(100.00%) -1.0000 -0.0020 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 84.7 79.5 90.4 69.5 11.4 101.5 268.9 11.3 2. BD ( 1) C 1 - C 4 67.7 170.9 70.6 183.0 11.7 113.8 338.2 11.7 3. BD ( 1) C 1 - H 19 160.4 271.1 158.1 275.8 2.8 -- -- -- 4. BD ( 1) C 1 - H 20 52.8 314.9 56.0 314.6 3.1 -- -- -- 5. BD ( 1) C 2 - C 3 56.0 173.6 55.4 160.4 11.0 120.4 6.2 11.3 6. BD ( 1) C 2 - C 13 62.0 15.1 64.2 16.0 2.3 117.8 196.2 1.0 7. BD ( 1) C 2 - H 18 152.5 102.8 151.6 98.8 2.1 -- -- -- 8. BD ( 1) C 3 - C 4 105.8 253.7 99.5 245.0 10.5 68.5 83.9 11.3 9. BD ( 1) C 3 - C 7 104.7 132.4 102.8 131.5 2.1 74.1 311.3 1.7 10. BD ( 1) C 3 - H 12 11.6 5.9 12.0 14.9 1.9 -- -- -- 11. BD ( 1) C 4 - H 5 40.4 248.7 42.5 245.8 2.9 -- -- -- 12. BD ( 1) C 4 - H 6 136.0 180.6 133.1 182.9 3.2 -- -- -- 13. BD ( 1) C 7 - C 8 106.2 73.8 107.6 75.2 2.0 75.0 253.2 1.3 14. BD ( 2) C 7 - C 8 106.2 73.8 161.1 273.8 91.6 16.5 96.6 89.1 16. BD ( 1) C 8 - H 9 93.0 15.7 93.7 17.9 2.3 -- -- -- 17. BD ( 1) C 8 - H 10 103.3 134.9 104.0 132.7 2.2 -- -- -- 18. BD ( 1) C 13 - C 14 107.4 50.2 106.7 48.3 1.9 72.6 231.5 1.3 19. BD ( 2) C 13 - C 14 107.4 50.2 55.5 126.6 89.1 54.7 128.3 89.3 21. BD ( 1) C 14 - H 15 60.0 13.8 61.8 15.6 2.4 -- -- -- 22. BD ( 1) C 14 - H 16 143.7 110.6 143.2 106.7 2.4 -- -- -- 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 / 97. RY*( 1) C 13 1.02 1.65 0.037 1. BD ( 1) C 1 - C 2 / 99. RY*( 3) C 13 0.72 1.44 0.029 1. BD ( 1) C 1 - C 2 /127. BD*( 1) C 2 - C 3 0.52 0.92 0.020 1. BD ( 1) C 1 - C 2 /128. BD*( 1) C 2 - C 13 0.90 1.00 0.027 1. BD ( 1) C 1 - C 2 /129. BD*( 1) C 2 - H 18 0.53 0.98 0.020 1. BD ( 1) C 1 - C 2 /131. BD*( 1) C 3 - C 7 2.52 1.00 0.045 1. BD ( 1) C 1 - C 2 /132. BD*( 1) C 3 - H 12 0.55 0.98 0.021 1. BD ( 1) C 1 - C 2 /133. BD*( 1) C 4 - H 5 2.00 0.99 0.040 1. BD ( 1) C 1 - C 2 /140. BD*( 1) C 13 - C 14 1.28 1.22 0.035 1. BD ( 1) C 1 - C 2 /141. BD*( 2) C 13 - C 14 2.15 0.61 0.032 2. BD ( 1) C 1 - C 4 /123. BD*( 1) C 1 - C 2 0.52 0.92 0.019 2. BD ( 1) C 1 - C 4 /128. BD*( 1) C 2 - C 13 2.31 1.00 0.043 2. BD ( 1) C 1 - C 4 /131. BD*( 1) C 3 - C 7 2.29 1.00 0.043 3. BD ( 1) C 1 - H 19 / 41. RY*( 1) C 2 0.86 1.64 0.034 3. BD ( 1) C 1 - H 19 / 61. RY*( 1) C 4 0.51 1.65 0.026 3. BD ( 1) C 1 - H 19 /128. BD*( 1) C 2 - C 13 0.64 0.94 0.022 3. BD ( 1) C 1 - H 19 /133. BD*( 1) C 4 - H 5 0.55 0.93 0.020 4. BD ( 1) C 1 - H 20 / 42. RY*( 2) C 2 0.81 1.48 0.031 4. BD ( 1) C 1 - H 20 / 61. RY*( 1) C 4 0.84 1.65 0.033 4. BD ( 1) C 1 - H 20 /129. BD*( 1) C 2 - H 18 1.45 0.92 0.033 4. BD ( 1) C 1 - H 20 /134. BD*( 1) C 4 - H 6 1.47 0.92 0.033 5. BD ( 1) C 2 - C 3 / 74. RY*( 2) C 7 0.62 1.34 0.026 5. BD ( 1) C 2 - C 3 / 97. RY*( 1) C 13 0.80 1.66 0.033 5. BD ( 1) C 2 - C 3 / 99. RY*( 3) C 13 0.98 1.44 0.034 5. BD ( 1) C 2 - C 3 /125. BD*( 1) C 1 - H 19 1.73 0.99 0.037 5. BD ( 1) C 2 - C 3 /126. BD*( 1) C 1 - H 20 0.52 0.99 0.020 5. BD ( 1) C 2 - C 3 /128. BD*( 1) C 2 - C 13 0.96 1.00 0.028 5. BD ( 1) C 2 - C 3 /131. BD*( 1) C 3 - C 7 1.03 1.01 0.029 5. BD ( 1) C 2 - C 3 /133. BD*( 1) C 4 - H 5 1.81 0.99 0.038 5. BD ( 1) C 2 - C 3 /136. BD*( 2) C 7 - C 8 0.62 0.61 0.017 5. BD ( 1) C 2 - C 3 /137. BD*( 1) C 7 - H 11 1.99 1.01 0.040 5. BD ( 1) C 2 - C 3 /140. BD*( 1) C 13 - C 14 0.72 1.22 0.027 5. BD ( 1) C 2 - C 3 /141. BD*( 2) C 13 - C 14 2.80 0.61 0.037 6. BD ( 1) C 2 - C 13 / 31. RY*( 1) C 1 0.72 1.78 0.032 6. BD ( 1) C 2 - C 13 / 51. RY*( 1) C 3 1.17 1.68 0.040 6. BD ( 1) C 2 - C 13 /107. RY*( 1) C 14 1.76 1.76 0.050 6. BD ( 1) C 2 - C 13 /123. BD*( 1) C 1 - C 2 0.64 0.98 0.022 6. BD ( 1) C 2 - C 13 /127. BD*( 1) C 2 - C 3 0.71 0.98 0.024 6. BD ( 1) C 2 - C 13 /129. BD*( 1) C 2 - H 18 0.60 1.05 0.022 6. BD ( 1) C 2 - C 13 /131. BD*( 1) C 3 - C 7 0.54 1.07 0.021 6. BD ( 1) C 2 - C 13 /140. BD*( 1) C 13 - C 14 2.44 1.29 0.050 6. BD ( 1) C 2 - C 13 /143. BD*( 1) C 14 - H 15 2.41 1.07 0.046 7. BD ( 1) C 2 - H 18 / 31. RY*( 1) C 1 0.69 1.65 0.030 7. BD ( 1) C 2 - H 18 / 51. RY*( 1) C 3 0.53 1.55 0.026 7. BD ( 1) C 2 - H 18 / 97. RY*( 1) C 13 0.53 1.59 0.026 7. BD ( 1) C 2 - H 18 /126. BD*( 1) C 1 - H 20 1.64 0.92 0.035 7. BD ( 1) C 2 - H 18 /132. BD*( 1) C 3 - H 12 1.75 0.92 0.036 7. BD ( 1) C 2 - H 18 /142. BD*( 1) C 13 - H 17 2.99 0.93 0.047 8. BD ( 1) C 3 - C 4 / 73. RY*( 1) C 7 0.61 1.73 0.029 8. BD ( 1) C 3 - C 4 / 74. RY*( 2) C 7 0.64 1.33 0.026 8. BD ( 1) C 3 - C 4 /125. BD*( 1) C 1 - H 19 1.94 0.99 0.039 8. BD ( 1) C 3 - C 4 /127. BD*( 1) C 2 - C 3 0.59 0.92 0.021 8. BD ( 1) C 3 - C 4 /128. BD*( 1) C 2 - C 13 2.25 1.00 0.042 8. BD ( 1) C 3 - C 4 /129. BD*( 1) C 2 - H 18 0.54 0.98 0.021 8. BD ( 1) C 3 - C 4 /131. BD*( 1) C 3 - C 7 0.86 1.00 0.026 8. BD ( 1) C 3 - C 4 /132. BD*( 1) C 3 - H 12 0.50 0.98 0.020 8. BD ( 1) C 3 - C 4 /135. BD*( 1) C 7 - C 8 2.24 1.22 0.047 8. BD ( 1) C 3 - C 4 /136. BD*( 2) C 7 - C 8 0.78 0.61 0.019 9. BD ( 1) C 3 - C 7 / 41. RY*( 1) C 2 1.11 1.77 0.040 9. BD ( 1) C 3 - C 7 / 61. RY*( 1) C 4 0.82 1.78 0.034 9. BD ( 1) C 3 - C 7 / 83. RY*( 1) C 8 1.56 1.77 0.047 9. BD ( 1) C 3 - C 7 /127. BD*( 1) C 2 - C 3 0.78 0.98 0.025 9. BD ( 1) C 3 - C 7 /130. BD*( 1) C 3 - C 4 0.61 0.98 0.022 9. BD ( 1) C 3 - C 7 /132. BD*( 1) C 3 - H 12 0.70 1.05 0.024 9. BD ( 1) C 3 - C 7 /135. BD*( 1) C 7 - C 8 2.38 1.29 0.050 9. BD ( 1) C 3 - C 7 /139. BD*( 1) C 8 - H 10 2.39 1.08 0.045 10. BD ( 1) C 3 - H 12 / 42. RY*( 2) C 2 0.86 1.47 0.032 10. BD ( 1) C 3 - H 12 / 61. RY*( 1) C 4 0.70 1.65 0.031 10. BD ( 1) C 3 - H 12 / 74. RY*( 2) C 7 0.79 1.27 0.028 10. BD ( 1) C 3 - H 12 /129. BD*( 1) C 2 - H 18 1.74 0.92 0.036 10. BD ( 1) C 3 - H 12 /134. BD*( 1) C 4 - H 6 1.79 0.92 0.036 10. BD ( 1) C 3 - H 12 /136. BD*( 2) C 7 - C 8 4.00 0.54 0.042 11. BD ( 1) C 4 - H 5 / 51. RY*( 1) C 3 0.52 1.55 0.025 11. BD ( 1) C 4 - H 5 /125. BD*( 1) C 1 - H 19 0.53 0.93 0.020 11. BD ( 1) C 4 - H 5 /131. BD*( 1) C 3 - C 7 0.53 0.94 0.020 12. BD ( 1) C 4 - H 6 / 31. RY*( 1) C 1 0.89 1.65 0.034 12. BD ( 1) C 4 - H 6 / 52. RY*( 2) C 3 0.90 1.43 0.032 12. BD ( 1) C 4 - H 6 /126. BD*( 1) C 1 - H 20 1.51 0.92 0.033 12. BD ( 1) C 4 - H 6 /132. BD*( 1) C 3 - H 12 1.43 0.92 0.032 13. BD ( 1) C 7 - C 8 / 51. RY*( 1) C 3 0.93 1.79 0.036 13. BD ( 1) C 7 - C 8 /130. BD*( 1) C 3 - C 4 1.00 1.09 0.029 13. BD ( 1) C 7 - C 8 /131. BD*( 1) C 3 - C 7 2.25 1.18 0.046 13. BD ( 1) C 7 - C 8 /137. BD*( 1) C 7 - H 11 1.29 1.18 0.035 13. BD ( 1) C 7 - C 8 /138. BD*( 1) C 8 - H 9 0.79 1.19 0.027 13. BD ( 1) C 7 - C 8 /139. BD*( 1) C 8 - H 10 0.95 1.18 0.030 14. BD ( 2) C 7 - C 8 /127. BD*( 1) C 2 - C 3 0.99 0.63 0.022 14. BD ( 2) C 7 - C 8 /130. BD*( 1) C 3 - C 4 1.15 0.63 0.024 14. BD ( 2) C 7 - C 8 /132. BD*( 1) C 3 - H 12 3.36 0.69 0.043 15. BD ( 1) C 7 - H 11 / 52. RY*( 2) C 3 0.82 1.45 0.031 15. BD ( 1) C 7 - H 11 / 83. RY*( 1) C 8 0.96 1.66 0.036 15. BD ( 1) C 7 - H 11 /127. BD*( 1) C 2 - C 3 2.26 0.87 0.040 15. BD ( 1) C 7 - H 11 /135. BD*( 1) C 7 - C 8 1.08 1.17 0.032 15. BD ( 1) C 7 - H 11 /138. BD*( 1) C 8 - H 9 4.23 0.97 0.057 16. BD ( 1) C 8 - H 9 / 73. RY*( 1) C 7 0.73 1.69 0.031 16. BD ( 1) C 8 - H 9 / 75. RY*( 3) C 7 1.73 1.23 0.041 16. BD ( 1) C 8 - H 9 /135. BD*( 1) C 7 - C 8 1.14 1.18 0.033 16. BD ( 1) C 8 - H 9 /137. BD*( 1) C 7 - H 11 4.68 0.96 0.060 17. BD ( 1) C 8 - H 10 / 73. RY*( 1) C 7 1.64 1.69 0.047 17. BD ( 1) C 8 - H 10 /131. BD*( 1) C 3 - C 7 5.59 0.96 0.065 17. BD ( 1) C 8 - H 10 /135. BD*( 1) C 7 - C 8 1.16 1.18 0.033 18. BD ( 1) C 13 - C 14 / 41. RY*( 1) C 2 2.46 1.88 0.061 18. BD ( 1) C 13 - C 14 /123. BD*( 1) C 1 - C 2 0.68 1.09 0.024 18. BD ( 1) C 13 - C 14 /128. BD*( 1) C 2 - C 13 2.23 1.17 0.046 18. BD ( 1) C 13 - C 14 /142. BD*( 1) C 13 - H 17 1.37 1.18 0.036 18. BD ( 1) C 13 - C 14 /143. BD*( 1) C 14 - H 15 0.97 1.18 0.030 18. BD ( 1) C 13 - C 14 /144. BD*( 1) C 14 - H 16 0.79 1.18 0.027 19. BD ( 2) C 13 - C 14 /123. BD*( 1) C 1 - C 2 2.51 0.63 0.036 19. BD ( 2) C 13 - C 14 /127. BD*( 1) C 2 - C 3 3.43 0.63 0.041 20. BD ( 1) C 13 - H 17 / 41. RY*( 1) C 2 0.96 1.66 0.036 20. BD ( 1) C 13 - H 17 /107. RY*( 1) C 14 0.89 1.65 0.034 20. BD ( 1) C 13 - H 17 /129. BD*( 1) C 2 - H 18 2.27 0.94 0.041 20. BD ( 1) C 13 - H 17 /140. BD*( 1) C 13 - C 14 1.08 1.18 0.032 20. BD ( 1) C 13 - H 17 /144. BD*( 1) C 14 - H 16 4.11 0.96 0.056 21. BD ( 1) C 14 - H 15 / 97. RY*( 1) C 13 1.58 1.61 0.045 21. BD ( 1) C 14 - H 15 /128. BD*( 1) C 2 - C 13 5.52 0.95 0.065 21. BD ( 1) C 14 - H 15 /140. BD*( 1) C 13 - C 14 1.08 1.18 0.032 22. BD ( 1) C 14 - H 16 / 98. RY*( 2) C 13 2.59 1.33 0.053 22. BD ( 1) C 14 - H 16 /140. BD*( 1) C 13 - C 14 1.13 1.18 0.033 22. BD ( 1) C 14 - H 16 /142. BD*( 1) C 13 - H 17 4.78 0.96 0.060 24. CR ( 1) C 2 / 33. RY*( 3) C 1 0.73 10.90 0.080 24. CR ( 1) C 2 / 53. RY*( 3) C 3 0.59 11.30 0.073 24. CR ( 1) C 2 / 98. RY*( 2) C 13 1.03 10.87 0.094 24. CR ( 1) C 2 /140. BD*( 1) C 13 - C 14 0.54 10.72 0.068 25. CR ( 1) C 3 / 43. RY*( 3) C 2 0.68 11.11 0.077 25. CR ( 1) C 3 / 63. RY*( 3) C 4 0.71 10.90 0.079 25. CR ( 1) C 3 / 75. RY*( 3) C 7 0.70 10.77 0.078 25. CR ( 1) C 3 /135. BD*( 1) C 7 - C 8 0.58 10.72 0.071 26. CR ( 1) C 4 / 52. RY*( 2) C 3 0.73 10.99 0.080 27. CR ( 1) C 7 / 54. RY*( 4) C 3 1.08 11.31 0.098 27. CR ( 1) C 7 / 84. RY*( 2) C 8 2.72 10.70 0.152 27. CR ( 1) C 7 /135. BD*( 1) C 7 - C 8 0.83 10.71 0.085 27. CR ( 1) C 7 /138. BD*( 1) C 8 - H 9 0.72 10.50 0.078 27. CR ( 1) C 7 /139. BD*( 1) C 8 - H 10 0.68 10.50 0.075 28. CR ( 1) C 8 / 75. RY*( 3) C 7 3.20 10.76 0.166 28. CR ( 1) C 8 /131. BD*( 1) C 3 - C 7 1.09 10.49 0.096 28. CR ( 1) C 8 /135. BD*( 1) C 7 - C 8 1.03 10.71 0.094 28. CR ( 1) C 8 /137. BD*( 1) C 7 - H 11 0.84 10.50 0.084 29. CR ( 1) C 13 / 42. RY*( 2) C 2 1.09 11.03 0.098 29. CR ( 1) C 13 /108. RY*( 2) C 14 2.74 10.71 0.153 29. CR ( 1) C 13 /140. BD*( 1) C 13 - C 14 0.84 10.71 0.085 29. CR ( 1) C 13 /143. BD*( 1) C 14 - H 15 0.68 10.50 0.076 29. CR ( 1) C 13 /144. BD*( 1) C 14 - H 16 0.72 10.50 0.078 30. CR ( 1) C 14 / 97. RY*( 1) C 13 1.13 11.15 0.100 30. CR ( 1) C 14 / 98. RY*( 2) C 13 1.93 10.86 0.129 30. CR ( 1) C 14 /100. RY*( 4) C 13 0.58 11.25 0.072 30. CR ( 1) C 14 /128. BD*( 1) C 2 - C 13 1.08 10.49 0.095 30. CR ( 1) C 14 /140. BD*( 1) C 13 - C 14 1.02 10.71 0.093 30. CR ( 1) C 14 /142. BD*( 1) C 13 - H 17 0.88 10.49 0.086 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H12) 1. BD ( 1) C 1 - C 2 1.97125 -0.54772 131(v),141(v),133(v),140(v) 97(v),128(g),99(v),132(v) 129(g),127(g) 2. BD ( 1) C 1 - C 4 1.98576 -0.54618 128(v),131(v),123(g) 3. BD ( 1) C 1 - H 19 1.99044 -0.48612 41(v),128(v),133(v),61(v) 4. BD ( 1) C 1 - H 20 1.98737 -0.48601 134(v),129(v),61(v),42(v) 5. BD ( 1) C 2 - C 3 1.95965 -0.55176 141(v),137(v),133(v),125(v) 131(g),99(v),128(g),97(v) 140(v),74(v),136(v),126(v) 6. BD ( 1) C 2 - C 13 1.98047 -0.61350 140(g),143(v),107(v),51(v) 31(v),127(g),123(g),129(g) 131(v) 7. BD ( 1) C 2 - H 18 1.97738 -0.48298 142(v),132(v),126(v),31(v) 97(v),51(v) 8. BD ( 1) C 3 - C 4 1.97722 -0.54621 135(v),128(v),125(v),131(g) 136(v),74(v),73(v),127(g) 129(v) 9. BD ( 1) C 3 - C 7 1.98069 -0.61443 139(v),135(g),83(v),41(v) 61(v),127(g),132(g),130(g) 10. BD ( 1) C 3 - H 12 1.96669 -0.48203 136(v),134(v),129(v),42(v) 74(v),61(v) 11. BD ( 1) C 4 - H 5 1.99140 -0.48648 125(v),131(v),51(v) 12. BD ( 1) C 4 - H 6 1.98712 -0.48491 126(v),132(v),52(v),31(v) 13. BD ( 1) C 7 - C 8 1.99020 -0.72148 131(g),137(g),130(v),139(g) 51(v),138(g) 14. BD ( 2) C 7 - C 8 1.98267 -0.25610 132(v),130(v),127(v) 15. BD ( 1) C 7 - H 11 1.97886 -0.50028 138(v),127(v),135(g),83(v) 52(v) 16. BD ( 1) C 8 - H 9 1.98602 -0.50398 137(v),75(v),135(g),73(v) 17. BD ( 1) C 8 - H 10 1.98647 -0.50260 131(v),73(v),135(g) 18. BD ( 1) C 13 - C 14 1.98994 -0.72390 41(v),128(g),142(g),143(g) 144(g),123(v) 19. BD ( 2) C 13 - C 14 1.97622 -0.25748 127(v),123(v) 20. BD ( 1) C 13 - H 17 1.97885 -0.50467 144(v),129(v),140(g),41(v) 107(v) 21. BD ( 1) C 14 - H 15 1.98697 -0.50416 128(v),97(v),140(g) 22. BD ( 1) C 14 - H 16 1.98648 -0.50639 142(v),98(v),140(g) 23. CR ( 1) C 1 1.99929 -10.04882 24. CR ( 1) C 2 1.99912 -10.04663 98(v),33(v),53(v),140(v) 25. CR ( 1) C 3 1.99912 -10.04686 63(v),75(v),43(v),135(v) 26. CR ( 1) C 4 1.99930 -10.04820 52(v) 27. CR ( 1) C 7 1.99908 -10.03941 84(v),54(v),135(g),138(v) 139(v) 28. CR ( 1) C 8 1.99910 -10.03871 75(v),131(v),135(g),137(v) 29. CR ( 1) C 13 1.99907 -10.04159 108(v),42(v),140(g),144(v) 143(v) 30. CR ( 1) C 14 1.99910 -10.04092 98(v),97(v),128(v),140(g) 142(v),100(v) 31. RY*( 1) C 1 0.00354 1.16602 32. RY*( 2) C 1 0.00214 1.02551 33. RY*( 3) C 1 0.00072 0.85037 34. RY*( 4) C 1 0.00034 1.33687 35. RY*( 5) C 1 0.00021 1.78734 36. RY*( 6) C 1 0.00014 1.68169 37. RY*( 7) C 1 0.00003 2.24747 38. RY*( 8) C 1 0.00001 2.14203 39. RY*( 9) C 1 0.00002 2.13717 40. RY*( 10) C 1 0.00000 4.03634 41. RY*( 1) C 2 0.00656 1.15173 42. RY*( 2) C 2 0.00341 0.99140 43. RY*( 3) C 2 0.00127 1.06755 44. RY*( 4) C 2 0.00105 1.47718 45. RY*( 5) C 2 0.00048 2.11272 46. RY*( 6) C 2 0.00034 1.97438 47. RY*( 7) C 2 0.00012 2.01555 48. RY*( 8) C 2 0.00006 2.43720 49. RY*( 9) C 2 0.00004 2.38532 50. RY*( 10) C 2 0.00001 3.83369 51. RY*( 1) C 3 0.00382 1.06732 52. RY*( 2) C 3 0.00348 0.94537 53. RY*( 3) C 3 0.00186 1.25012 54. RY*( 4) C 3 0.00096 1.26707 55. RY*( 5) C 3 0.00035 2.08698 56. RY*( 6) C 3 0.00027 2.03691 57. RY*( 7) C 3 0.00016 1.89256 58. RY*( 8) C 3 0.00004 2.36473 59. RY*( 9) C 3 0.00005 2.36024 60. RY*( 10) C 3 0.00001 3.96021 61. RY*( 1) C 4 0.00356 1.16507 62. RY*( 2) C 4 0.00225 1.02986 63. RY*( 3) C 4 0.00073 0.85219 64. RY*( 4) C 4 0.00036 1.32033 65. RY*( 5) C 4 0.00021 1.82529 66. RY*( 6) C 4 0.00010 1.65253 67. RY*( 7) C 4 0.00002 2.20976 68. RY*( 8) C 4 0.00002 2.13869 69. RY*( 9) C 4 0.00001 2.08746 70. RY*( 10) C 4 0.00000 4.14738 71. RY*( 1) H 5 0.00102 0.63831 72. RY*( 1) H 6 0.00137 0.66232 73. RY*( 1) C 7 0.00418 1.18369 74. RY*( 2) C 7 0.00298 0.78623 75. RY*( 3) C 7 0.00292 0.72466 76. RY*( 4) C 7 0.00035 1.33853 77. RY*( 5) C 7 0.00010 2.08148 78. RY*( 6) C 7 0.00005 2.07795 79. RY*( 7) C 7 0.00003 3.19846 80. RY*( 8) C 7 0.00001 1.88141 81. RY*( 9) C 7 0.00002 2.32472 82. RY*( 10) C 7 0.00000 2.80592 83. RY*( 1) C 8 0.00350 1.15605 84. RY*( 2) C 8 0.00122 0.65886 85. RY*( 3) C 8 0.00017 0.66354 86. RY*( 4) C 8 0.00005 1.46911 87. RY*( 5) C 8 0.00000 3.95607 88. RY*( 6) C 8 0.00001 2.10520 89. RY*( 7) C 8 0.00000 1.73689 90. RY*( 8) C 8 0.00000 1.99696 91. RY*( 9) C 8 0.00001 1.76597 92. RY*( 10) C 8 0.00001 2.07876 93. RY*( 1) H 9 0.00107 0.68495 94. RY*( 1) H 10 0.00072 0.61802 95. RY*( 1) H 11 0.00121 0.61468 96. RY*( 1) H 12 0.00153 0.65807 97. RY*( 1) C 13 0.00504 1.10639 98. RY*( 2) C 13 0.00332 0.82198 99. RY*( 3) C 13 0.00232 0.89262 100. RY*( 4) C 13 0.00056 1.20610 101. RY*( 5) C 13 0.00009 2.40827 102. RY*( 6) C 13 0.00004 2.27695 103. RY*( 7) C 13 0.00001 2.62459 104. RY*( 8) C 13 0.00001 2.16304 105. RY*( 9) C 13 0.00001 3.01190 106. RY*( 10) C 13 0.00001 1.91915 107. RY*( 1) C 14 0.00380 1.14336 108. RY*( 2) C 14 0.00119 0.66786 109. RY*( 3) C 14 0.00014 0.66721 110. RY*( 4) C 14 0.00004 1.17483 111. RY*( 5) C 14 0.00000 3.93542 112. RY*( 6) C 14 0.00000 2.15423 113. RY*( 7) C 14 0.00001 1.93289 114. RY*( 8) C 14 0.00001 2.06300 115. RY*( 9) C 14 0.00000 1.95762 116. RY*( 10) C 14 0.00000 1.83926 117. RY*( 1) H 15 0.00080 0.61660 118. RY*( 1) H 16 0.00088 0.64240 119. RY*( 1) H 17 0.00118 0.61579 120. RY*( 1) H 18 0.00168 0.66965 121. RY*( 1) H 19 0.00093 0.63874 122. RY*( 1) H 20 0.00129 0.66474 123. BD*( 1) C 1 - C 2 0.01344 0.36970 124. BD*( 1) C 1 - C 4 0.00331 0.37024 125. BD*( 1) C 1 - H 19 0.01057 0.44278 126. BD*( 1) C 1 - H 20 0.01164 0.43356 127. BD*( 1) C 2 - C 3 0.02266 0.37032 128. BD*( 1) C 2 - C 13 0.02251 0.44920 129. BD*( 1) C 2 - H 18 0.01804 0.43447 130. BD*( 1) C 3 - C 4 0.00960 0.36911 131. BD*( 1) C 3 - C 7 0.02298 0.45396 132. BD*( 1) C 3 - H 12 0.02123 0.43434 133. BD*( 1) C 4 - H 5 0.01104 0.44160 134. BD*( 1) C 4 - H 6 0.01172 0.43381 135. BD*( 1) C 7 - C 8 0.00866 0.67318 136. BD*( 2) C 7 - C 8 0.02822 0.05880 137. BD*( 1) C 7 - H 11 0.01697 0.45925 138. BD*( 1) C 8 - H 9 0.01023 0.46479 139. BD*( 1) C 8 - H 10 0.00725 0.46301 140. BD*( 1) C 13 - C 14 0.00805 0.67224 141. BD*( 2) C 13 - C 14 0.03086 0.05756 142. BD*( 1) C 13 - H 17 0.01744 0.45193 143. BD*( 1) C 14 - H 15 0.00760 0.46076 144. BD*( 1) C 14 - H 16 0.01005 0.45751 ------------------------------- Total Lewis 59.59128 ( 99.3188%) Valence non-Lewis 0.32406 ( 0.5401%) Rydberg non-Lewis 0.08466 ( 0.1411%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C8H12\AVANAARTSEN\12-Apr-2019 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \C8H12\\0,1\C\C,1,1.549109107\C,2,1.548601326,1,89.49433892\C,3,1.5500 47545,2,89.20042863,1,-11.88176893,0\H,4,1.115669154,3,114.4553172,2,1 28.8335648,0\H,4,1.115878213,3,112.9556879,2,-100.9457532,0\C,3,1.5017 08572,2,117.4595714,1,-129.2455646,0\C,7,1.340146601,3,123.7027318,2,- 42.15451987,0\H,8,1.101495652,7,121.4020865,3,0.56970337,0\H,8,1.10218 1695,7,121.0373563,3,-178.962563,0\H,7,1.103136277,3,117.1237994,2,139 .6851154,0\H,3,1.116328802,2,112.7132503,1,99.35383237,0\C,2,1.5029641 01,1,115.0506645,4,129.1247923,0\C,13,1.339867235,2,123.3256538,1,138. 7462949,0\H,14,1.10237292,13,121.0809939,2,179.499799,0\H,14,1.1016352 99,13,121.2986043,2,-0.30810915,0\H,13,1.103329397,2,117.6149486,1,-42 .1802277,0\H,2,1.116616024,1,109.9520182,4,-101.1518056,0\H,1,1.115746 243,2,114.390864,3,128.516615,0\H,1,1.115573975,2,113.2446051,3,-101.3 141173,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-311.9920363\RMSD=9.40 4e-09\Dipole=0.0644758,0.0361194,-0.1701626\Quadrupole=-0.8724521,1.17 21094,-0.2996573,-0.1096259,-1.1761195,-0.627315\PG=C01 [X(C8H12)]\\@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 1 minutes 45.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 45.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:15:17 2019.