Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/113995/Gau-9033.inp" -scrdir="/scratch/webmo-13362/113995/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9034. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-Apr-2017 ****************************************** ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------------ C6H14 2,3-dimethylbutane ------------------------ 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 H 4 B6 3 A5 2 D4 0 C 3 B7 2 A6 1 D5 0 H 8 B8 3 A7 2 D6 0 H 8 B9 3 A8 2 D7 0 H 8 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 C 2 B12 1 A11 3 D10 0 H 13 B13 2 A12 1 D11 0 H 13 B14 2 A13 1 D12 0 H 13 B15 2 A14 1 D13 0 H 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.53855 B2 1.55336 B3 1.53855 B4 1.09636 B5 1.09421 B6 1.09837 B7 1.53855 B8 1.09636 B9 1.09837 B10 1.09421 B11 1.10238 B12 1.53855 B13 1.09421 B14 1.09837 B15 1.09636 B16 1.10238 B17 1.09636 B18 1.09837 B19 1.09421 A1 112.37107 A2 112.37107 A3 110.6323 A4 112.48578 A5 110.88259 A6 112.37107 A7 110.6323 A8 110.88259 A9 112.48578 A10 107.14257 A11 109.28457 A12 112.48578 A13 110.88259 A14 110.6323 A15 107.71931 A16 110.6323 A17 110.88259 A18 112.48578 D1 180. D2 177.72016 D3 -62.19427 D4 58.60145 D5 -56.24772 D6 -177.72016 D7 -58.60145 D8 62.19427 D9 61.87614 D10 125.45441 D11 172.35133 D12 -66.85296 D13 52.26575 D14 -117.78262 D15 -177.72016 D16 -58.60145 D17 62.19427 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 1.538551 3 6 0 1.436448 0.000000 2.129764 4 6 0 1.436448 0.000000 3.668315 5 1 0 2.461677 -0.040816 4.054638 6 1 0 0.964832 0.894283 4.086799 7 1 0 0.901798 -0.875947 4.059834 8 6 0 2.278817 -1.182948 1.621642 9 1 0 3.271617 -1.178223 2.086758 10 1 0 1.801812 -2.139845 1.873104 11 1 0 2.425597 -1.157086 0.537631 12 1 0 1.925912 0.929034 1.794249 13 6 0 -0.842369 1.182948 2.046673 14 1 0 -0.989149 1.157086 3.130684 15 1 0 -0.365364 2.139845 1.795211 16 1 0 -1.835169 1.178223 1.581557 17 1 0 -0.489464 -0.929034 1.874066 18 1 0 -1.025229 0.040816 -0.386324 19 1 0 0.534650 0.875947 -0.391519 20 1 0 0.471616 -0.894283 -0.418485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538551 0.000000 3 C 2.568906 1.553356 0.000000 4 C 3.939532 2.568906 1.538551 0.000000 5 H 4.743586 3.520258 2.181262 1.096361 0.000000 6 H 4.293317 2.867789 2.202760 1.094209 1.765217 7 H 4.250032 2.817337 2.185933 1.098372 1.769376 8 C 3.036790 2.568906 1.538551 2.509546 2.693952 9 H 4.055397 3.520258 2.181262 2.693952 2.412934 10 H 3.366598 2.817337 2.185933 2.816951 3.098457 11 H 2.740696 2.867789 2.202760 3.481156 3.690082 12 H 2.791338 2.153514 1.102383 2.148209 2.517343 13 C 2.509546 1.538551 2.568906 3.036790 4.055397 14 H 3.481156 2.202760 2.867789 2.740696 3.767873 15 H 2.816951 2.185933 2.817337 3.366598 4.225217 16 H 2.693952 2.181262 3.520258 4.055397 5.105396 17 H 2.148209 1.102383 2.153514 2.791338 3.775322 18 H 1.096361 2.181262 3.520258 4.743586 5.646886 19 H 1.098372 2.185933 2.817337 4.250032 4.931755 20 H 1.094209 2.202760 2.867789 4.293317 4.969666 6 7 8 9 10 6 H 0.000000 7 H 1.771557 0.000000 8 C 3.481156 2.816951 0.000000 9 H 3.690082 3.098457 1.096361 0.000000 10 H 3.847976 2.681278 1.098372 1.769376 0.000000 11 H 4.351844 3.847976 1.094209 1.765217 1.771557 12 H 2.486095 3.072399 2.148209 2.517343 3.072399 13 C 2.740696 3.366598 3.939532 4.743586 4.250032 14 H 2.191179 2.927836 4.293317 4.969666 4.498970 15 H 2.927836 3.978595 4.250032 4.931755 4.797757 16 H 3.767873 4.225217 4.743586 5.646886 4.931755 17 H 3.214910 2.591526 2.791338 3.775322 2.591526 18 H 4.969666 4.931755 4.055397 5.105396 4.225217 19 H 4.498970 4.797757 3.366598 4.225217 3.978595 20 H 4.872352 4.498970 2.740696 3.767873 2.927836 11 12 13 14 15 11 H 0.000000 12 H 2.486095 0.000000 13 C 4.293317 2.791338 0.000000 14 H 4.872352 3.214910 1.094209 0.000000 15 H 4.498970 2.591526 1.098372 1.771557 0.000000 16 H 4.969666 3.775322 1.096361 1.765217 1.769376 17 H 3.214910 3.048413 2.148209 2.486095 3.072399 18 H 3.767873 3.775322 2.693952 3.690082 3.098457 19 H 2.927836 2.591526 2.816951 3.847976 2.681278 20 H 2.191179 3.214910 3.481156 4.351844 3.847976 16 17 18 19 20 16 H 0.000000 17 H 2.517343 0.000000 18 H 2.412934 2.517343 0.000000 19 H 3.098457 3.072399 1.769376 0.000000 20 H 3.690082 2.486095 1.765217 1.771557 0.000000 Stoichiometry C6H14 Framework group C2H[SGH(C2H2),X(C4H12)] Deg. of freedom 15 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.518395 -1.254773 2 6 0 -0.343050 0.696811 0.000000 3 6 0 0.343050 -0.696811 0.000000 4 6 0 0.000000 -1.518395 1.254773 5 1 0 0.465338 -2.509926 1.206467 6 1 0 0.345742 -1.039605 2.175922 7 1 0 -1.084814 -1.667478 1.340639 8 6 0 0.000000 -1.518395 -1.254773 9 1 0 0.465338 -2.509926 -1.206467 10 1 0 -1.084814 -1.667478 -1.340639 11 1 0 0.345742 -1.039605 -2.175922 12 1 0 1.431652 -0.523047 0.000000 13 6 0 0.000000 1.518395 1.254773 14 1 0 -0.345742 1.039605 2.175922 15 1 0 1.084814 1.667478 1.340639 16 1 0 -0.465338 2.509926 1.206467 17 1 0 -1.431652 0.523047 0.000000 18 1 0 -0.465338 2.509926 -1.206467 19 1 0 1.084814 1.667478 -1.340639 20 1 0 -0.345742 1.039605 -2.175922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1911898 2.8570834 1.8590165 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 34 symmetry adapted cartesian basis functions of AG symmetry. There are 25 symmetry adapted cartesian basis functions of BG symmetry. There are 25 symmetry adapted cartesian basis functions of AU symmetry. There are 34 symmetry adapted cartesian basis functions of BU symmetry. There are 34 symmetry adapted basis functions of AG symmetry. There are 25 symmetry adapted basis functions of BG symmetry. There are 25 symmetry adapted basis functions of AU symmetry. There are 34 symmetry adapted basis functions of BU symmetry. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 261.5123096511 Hartrees. NAtoms= 20 NActive= 20 NUniq= 6 SFac= 4.00D+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= 118 RedAO= T EigKep= 2.98D-03 NBF= 34 25 25 34 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 34 25 25 34 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (AU) (BG) (AU) (BU) (BG) (AG) (AG) Virtual (AG) (BU) (AG) (AU) (BU) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (AG) (BU) (AU) (BU) (BG) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (BU) (BG) (BG) (AU) (AG) (AG) (BG) (BU) (AU) (AU) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=30901222. 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) = -237.082470431 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (AU) (BG) (AU) (BU) (AG) (BG) (AG) Virtual (AG) (BU) (BU) (AU) (AG) (BU) (AG) (AU) (BG) (AG) (AU) (BG) (BU) (BU) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (AU) (BG) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18293 -10.18274 -10.16767 -10.16767 -10.16767 Alpha occ. eigenvalues -- -10.16766 -0.81122 -0.74153 -0.68619 -0.66279 Alpha occ. eigenvalues -- -0.60283 -0.54322 -0.45144 -0.44965 -0.42549 Alpha occ. eigenvalues -- -0.41632 -0.38749 -0.38352 -0.37339 -0.35837 Alpha occ. eigenvalues -- -0.35061 -0.33585 -0.31393 -0.30728 -0.30207 Alpha virt. eigenvalues -- 0.08376 0.11733 0.12937 0.13415 0.14193 Alpha virt. eigenvalues -- 0.16133 0.16430 0.17860 0.17993 0.18739 Alpha virt. eigenvalues -- 0.18887 0.20556 0.20665 0.23787 0.23792 Alpha virt. eigenvalues -- 0.25373 0.26815 0.27820 0.28090 0.49501 Alpha virt. eigenvalues -- 0.50451 0.51433 0.51672 0.55013 0.56491 Alpha virt. eigenvalues -- 0.62267 0.63151 0.63476 0.67437 0.73752 Alpha virt. eigenvalues -- 0.73820 0.74196 0.77887 0.80950 0.83943 Alpha virt. eigenvalues -- 0.85235 0.88746 0.88802 0.89883 0.91578 Alpha virt. eigenvalues -- 0.91702 0.91825 0.92659 0.93661 0.94277 Alpha virt. eigenvalues -- 0.95584 0.96378 0.98838 0.98952 1.01656 Alpha virt. eigenvalues -- 1.05577 1.06269 1.33071 1.38407 1.41060 Alpha virt. eigenvalues -- 1.41778 1.56968 1.57640 1.57861 1.69342 Alpha virt. eigenvalues -- 1.75356 1.79370 1.81677 1.84721 1.91756 Alpha virt. eigenvalues -- 1.92039 1.96175 2.01219 2.01331 2.02775 Alpha virt. eigenvalues -- 2.07571 2.12130 2.13083 2.17965 2.24875 Alpha virt. eigenvalues -- 2.25763 2.26142 2.28291 2.35805 2.41304 Alpha virt. eigenvalues -- 2.46016 2.48289 2.52098 2.59531 2.75761 Alpha virt. eigenvalues -- 2.76997 2.77595 4.13639 4.25473 4.29098 Alpha virt. eigenvalues -- 4.29294 4.47129 4.62542 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BG)--O (AU)--O (BU)--O Eigenvalues -- -10.18293 -10.18274 -10.16767 -10.16767 -10.16767 1 1 C 1S 0.00455 0.00491 0.49649 0.49652 0.49644 2 2S -0.00008 0.00019 0.02510 0.02531 0.02498 3 2PX -0.00001 0.00005 0.00003 0.00007 -0.00001 4 2PY 0.00007 -0.00008 0.00000 0.00007 -0.00007 5 2PZ -0.00002 0.00004 0.00008 0.00007 -0.00007 6 3S 0.00410 0.00338 -0.00849 -0.00994 -0.00870 7 3PX -0.00009 -0.00047 -0.00017 -0.00010 0.00020 8 3PY -0.00100 -0.00080 -0.00015 0.00040 0.00057 9 3PZ 0.00137 0.00145 -0.00053 -0.00103 -0.00026 10 4XX -0.00014 -0.00006 -0.00448 -0.00447 -0.00453 11 4YY -0.00021 -0.00014 -0.00451 -0.00453 -0.00454 12 4ZZ -0.00029 -0.00020 -0.00458 -0.00454 -0.00458 13 4XY -0.00009 0.00000 -0.00002 -0.00002 -0.00001 14 4XZ 0.00006 0.00010 0.00001 0.00002 0.00003 15 4YZ 0.00010 0.00009 0.00001 0.00008 0.00005 16 2 C 1S 0.70219 0.70237 0.00000 0.00000 -0.00707 17 2S 0.03536 0.03581 0.00000 0.00000 -0.00028 18 2PX 0.00004 0.00007 0.00000 0.00000 -0.00005 19 2PY 0.00007 0.00007 0.00000 0.00000 -0.00018 20 2PZ 0.00000 0.00000 -0.00002 0.00024 0.00000 21 3S -0.01253 -0.02005 0.00000 0.00000 0.00319 22 3PX -0.00046 -0.00154 0.00000 0.00000 0.00036 23 3PY -0.00197 0.00170 0.00000 0.00000 0.00190 24 3PZ 0.00000 0.00000 -0.00101 -0.00286 0.00000 25 4XX -0.00615 -0.00590 0.00000 0.00000 0.00004 26 4YY -0.00634 -0.00594 0.00000 0.00000 -0.00012 27 4ZZ -0.00624 -0.00601 0.00000 0.00000 -0.00013 28 4XY 0.00014 -0.00006 0.00000 0.00000 0.00001 29 4XZ 0.00000 0.00000 0.00006 0.00005 0.00000 30 4YZ 0.00000 0.00000 0.00010 0.00007 0.00000 31 3 C 1S 0.70219 -0.70237 0.00000 0.00000 0.00707 32 2S 0.03536 -0.03581 0.00000 0.00000 0.00028 33 2PX -0.00004 0.00007 0.00000 0.00000 -0.00005 34 2PY -0.00007 0.00007 0.00000 0.00000 -0.00018 35 2PZ 0.00000 0.00000 0.00002 0.00024 0.00000 36 3S -0.01253 0.02005 0.00000 0.00000 -0.00319 37 3PX 0.00046 -0.00154 0.00000 0.00000 0.00036 38 3PY 0.00197 0.00170 0.00000 0.00000 0.00190 39 3PZ 0.00000 0.00000 0.00101 -0.00286 0.00000 40 4XX -0.00615 0.00590 0.00000 0.00000 -0.00004 41 4YY -0.00634 0.00594 0.00000 0.00000 0.00012 42 4ZZ -0.00624 0.00601 0.00000 0.00000 0.00013 43 4XY 0.00014 0.00006 0.00000 0.00000 -0.00001 44 4XZ 0.00000 0.00000 0.00006 -0.00005 0.00000 45 4YZ 0.00000 0.00000 0.00010 -0.00007 0.00000 46 4 C 1S 0.00455 -0.00491 0.49649 -0.49652 -0.49644 47 2S -0.00008 -0.00019 0.02510 -0.02531 -0.02498 48 2PX 0.00001 0.00005 -0.00003 0.00007 -0.00001 49 2PY -0.00007 -0.00008 0.00000 0.00007 -0.00007 50 2PZ 0.00002 0.00004 -0.00008 0.00007 -0.00007 51 3S 0.00410 -0.00338 -0.00849 0.00994 0.00870 52 3PX 0.00009 -0.00047 0.00017 -0.00010 0.00020 53 3PY 0.00100 -0.00080 0.00015 0.00040 0.00057 54 3PZ -0.00137 0.00145 0.00053 -0.00103 -0.00026 55 4XX -0.00014 0.00006 -0.00448 0.00447 0.00453 56 4YY -0.00021 0.00014 -0.00451 0.00453 0.00454 57 4ZZ -0.00029 0.00020 -0.00458 0.00454 0.00458 58 4XY -0.00009 0.00000 -0.00002 0.00002 0.00001 59 4XZ 0.00006 -0.00010 0.00001 -0.00002 -0.00003 60 4YZ 0.00010 -0.00009 0.00001 -0.00008 -0.00005 61 5 H 1S -0.00013 0.00010 0.00000 -0.00005 0.00004 62 2S 0.00009 0.00029 0.00155 -0.00149 -0.00113 63 6 H 1S -0.00012 0.00015 -0.00005 0.00001 -0.00001 64 2S -0.00026 -0.00021 0.00114 -0.00117 -0.00166 65 7 H 1S -0.00018 0.00012 -0.00001 -0.00012 0.00005 66 2S -0.00024 -0.00021 0.00165 -0.00155 -0.00133 67 8 C 1S 0.00455 -0.00491 -0.49649 0.49652 -0.49644 68 2S -0.00008 -0.00019 -0.02510 0.02531 -0.02498 69 2PX 0.00001 0.00005 0.00003 -0.00007 -0.00001 70 2PY -0.00007 -0.00008 0.00000 -0.00007 -0.00007 71 2PZ -0.00002 -0.00004 -0.00008 0.00007 0.00007 72 3S 0.00410 -0.00338 0.00849 -0.00994 0.00870 73 3PX 0.00009 -0.00047 -0.00017 0.00010 0.00020 74 3PY 0.00100 -0.00080 -0.00015 -0.00040 0.00057 75 3PZ 0.00137 -0.00145 0.00053 -0.00103 0.00026 76 4XX -0.00014 0.00006 0.00448 -0.00447 0.00453 77 4YY -0.00021 0.00014 0.00451 -0.00453 0.00454 78 4ZZ -0.00029 0.00020 0.00458 -0.00454 0.00458 79 4XY -0.00009 0.00000 0.00002 -0.00002 0.00001 80 4XZ -0.00006 0.00010 0.00001 -0.00002 0.00003 81 4YZ -0.00010 0.00009 0.00001 -0.00008 0.00005 82 9 H 1S -0.00013 0.00010 0.00000 0.00005 0.00004 83 2S 0.00009 0.00029 -0.00155 0.00149 -0.00113 84 10 H 1S -0.00018 0.00012 0.00001 0.00012 0.00005 85 2S -0.00024 -0.00021 -0.00165 0.00155 -0.00133 86 11 H 1S -0.00012 0.00015 0.00005 -0.00001 -0.00001 87 2S -0.00026 -0.00021 -0.00114 0.00117 -0.00166 88 12 H 1S -0.00006 -0.00029 0.00000 0.00000 0.00010 89 2S 0.00204 -0.00215 0.00000 0.00000 -0.00034 90 13 C 1S 0.00455 0.00491 -0.49649 -0.49652 0.49644 91 2S -0.00008 0.00019 -0.02510 -0.02531 0.02498 92 2PX -0.00001 0.00005 -0.00003 -0.00007 -0.00001 93 2PY 0.00007 -0.00008 0.00000 -0.00007 -0.00007 94 2PZ 0.00002 -0.00004 0.00008 0.00007 0.00007 95 3S 0.00410 0.00338 0.00849 0.00994 -0.00870 96 3PX -0.00009 -0.00047 0.00017 0.00010 0.00020 97 3PY -0.00100 -0.00080 0.00015 -0.00040 0.00057 98 3PZ -0.00137 -0.00145 -0.00053 -0.00103 0.00026 99 4XX -0.00014 -0.00006 0.00448 0.00447 -0.00453 100 4YY -0.00021 -0.00014 0.00451 0.00453 -0.00454 101 4ZZ -0.00029 -0.00020 0.00458 0.00454 -0.00458 102 4XY -0.00009 0.00000 0.00002 0.00002 -0.00001 103 4XZ -0.00006 -0.00010 0.00001 0.00002 -0.00003 104 4YZ -0.00010 -0.00009 0.00001 0.00008 -0.00005 105 14 H 1S -0.00012 -0.00015 0.00005 0.00001 0.00001 106 2S -0.00026 0.00021 -0.00114 -0.00117 0.00166 107 15 H 1S -0.00018 -0.00012 0.00001 -0.00012 -0.00005 108 2S -0.00024 0.00021 -0.00165 -0.00155 0.00133 109 16 H 1S -0.00013 -0.00010 0.00000 -0.00005 -0.00004 110 2S 0.00009 -0.00029 -0.00155 -0.00149 0.00113 111 17 H 1S -0.00006 0.00029 0.00000 0.00000 -0.00010 112 2S 0.00204 0.00215 0.00000 0.00000 0.00034 113 18 H 1S -0.00013 -0.00010 0.00000 0.00005 -0.00004 114 2S 0.00009 -0.00029 0.00155 0.00149 0.00113 115 19 H 1S -0.00018 -0.00012 -0.00001 0.00012 -0.00005 116 2S -0.00024 0.00021 0.00165 0.00155 0.00133 117 20 H 1S -0.00012 -0.00015 -0.00005 -0.00001 0.00001 118 2S -0.00026 0.00021 0.00114 0.00117 0.00166 6 7 8 9 10 (AG)--O (AG)--O (BU)--O (AU)--O (BG)--O Eigenvalues -- -10.16766 -0.81122 -0.74153 -0.68619 -0.66279 1 1 C 1S 0.49639 -0.06751 -0.08901 -0.09780 -0.10170 2 2S 0.02477 0.12667 0.16889 0.18844 0.19642 3 2PX 0.00002 -0.00594 -0.00755 -0.00001 0.00175 4 2PY 0.00001 -0.02542 -0.00341 -0.00724 0.00988 5 2PZ -0.00004 0.03542 0.03231 -0.01959 -0.02303 6 3S -0.00724 0.09568 0.14666 0.17540 0.19605 7 3PX 0.00016 -0.00118 -0.00148 0.00187 -0.00048 8 3PY 0.00017 -0.00403 0.00272 -0.00253 0.00591 9 3PZ 0.00019 0.00482 0.00505 -0.00917 -0.01212 10 4XX -0.00466 -0.00129 -0.00064 0.00070 0.00137 11 4YY -0.00464 0.00068 -0.00088 0.00075 -0.00011 12 4ZZ -0.00457 0.00291 0.00218 -0.00237 -0.00245 13 4XY -0.00001 0.00070 0.00002 -0.00018 -0.00055 14 4XZ 0.00003 -0.00110 -0.00080 0.00104 0.00115 15 4YZ 0.00002 -0.00318 -0.00102 0.00206 0.00225 16 2 C 1S -0.00670 -0.11901 -0.07935 0.00000 0.00000 17 2S -0.00055 0.22464 0.15245 0.00000 0.00000 18 2PX 0.00002 0.02123 -0.00186 0.00000 0.00000 19 2PY 0.00005 -0.01602 0.08635 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.11303 -0.08811 21 3S 0.00329 0.16996 0.12777 0.00000 0.00000 22 3PX -0.00051 0.00382 -0.00292 0.00000 0.00000 23 3PY 0.00015 -0.00218 0.01959 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.03019 -0.02078 25 4XX -0.00008 -0.00215 -0.00214 0.00000 0.00000 26 4YY -0.00017 0.00166 -0.00601 0.00000 0.00000 27 4ZZ -0.00031 -0.00192 0.00420 0.00000 0.00000 28 4XY -0.00005 -0.00148 0.00533 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00422 -0.00339 30 4YZ 0.00000 0.00000 0.00000 -0.00706 -0.01104 31 3 C 1S -0.00670 -0.11901 0.07935 0.00000 0.00000 32 2S -0.00055 0.22464 -0.15245 0.00000 0.00000 33 2PX -0.00002 -0.02123 -0.00186 0.00000 0.00000 34 2PY -0.00005 0.01602 0.08635 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 -0.11303 0.08811 36 3S 0.00329 0.16996 -0.12777 0.00000 0.00000 37 3PX 0.00051 -0.00382 -0.00292 0.00000 0.00000 38 3PY -0.00015 0.00218 0.01959 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 -0.03019 0.02078 40 4XX -0.00008 -0.00215 0.00214 0.00000 0.00000 41 4YY -0.00017 0.00166 0.00601 0.00000 0.00000 42 4ZZ -0.00031 -0.00192 -0.00420 0.00000 0.00000 43 4XY -0.00005 -0.00148 -0.00533 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00422 -0.00339 45 4YZ 0.00000 0.00000 0.00000 0.00706 -0.01104 46 4 C 1S 0.49639 -0.06751 0.08901 0.09780 -0.10170 47 2S 0.02477 0.12667 -0.16889 -0.18844 0.19642 48 2PX -0.00002 0.00594 -0.00755 -0.00001 -0.00175 49 2PY -0.00001 0.02542 -0.00341 -0.00724 -0.00988 50 2PZ 0.00004 -0.03542 0.03231 -0.01959 0.02303 51 3S -0.00724 0.09568 -0.14666 -0.17540 0.19605 52 3PX -0.00016 0.00118 -0.00148 0.00187 0.00048 53 3PY -0.00017 0.00403 0.00272 -0.00253 -0.00591 54 3PZ -0.00019 -0.00482 0.00505 -0.00917 0.01212 55 4XX -0.00466 -0.00129 0.00064 -0.00070 0.00137 56 4YY -0.00464 0.00068 0.00088 -0.00075 -0.00011 57 4ZZ -0.00457 0.00291 -0.00218 0.00237 -0.00245 58 4XY -0.00001 0.00070 -0.00002 0.00018 -0.00055 59 4XZ 0.00003 -0.00110 0.00080 -0.00104 0.00115 60 4YZ 0.00002 -0.00318 0.00102 -0.00206 0.00225 61 5 H 1S -0.00008 0.03318 -0.05692 -0.06254 0.07257 62 2S 0.00119 0.00565 -0.01315 -0.01699 0.01893 63 6 H 1S -0.00006 0.03473 -0.04654 -0.07614 0.07449 64 2S 0.00145 0.00655 -0.00747 -0.02485 0.01665 65 7 H 1S -0.00006 0.03554 -0.05196 -0.06581 0.07206 66 2S 0.00116 0.00727 -0.01106 -0.01791 0.02047 67 8 C 1S 0.49639 -0.06751 0.08901 -0.09780 0.10170 68 2S 0.02477 0.12667 -0.16889 0.18844 -0.19642 69 2PX -0.00002 0.00594 -0.00755 0.00001 0.00175 70 2PY -0.00001 0.02542 -0.00341 0.00724 0.00988 71 2PZ -0.00004 0.03542 -0.03231 -0.01959 0.02303 72 3S -0.00724 0.09568 -0.14666 0.17540 -0.19605 73 3PX -0.00016 0.00118 -0.00148 -0.00187 -0.00048 74 3PY -0.00017 0.00403 0.00272 0.00253 0.00591 75 3PZ 0.00019 0.00482 -0.00505 -0.00917 0.01212 76 4XX -0.00466 -0.00129 0.00064 0.00070 -0.00137 77 4YY -0.00464 0.00068 0.00088 0.00075 0.00011 78 4ZZ -0.00457 0.00291 -0.00218 -0.00237 0.00245 79 4XY -0.00001 0.00070 -0.00002 -0.00018 0.00055 80 4XZ -0.00003 0.00110 -0.00080 -0.00104 0.00115 81 4YZ -0.00002 0.00318 -0.00102 -0.00206 0.00225 82 9 H 1S -0.00008 0.03318 -0.05692 0.06254 -0.07257 83 2S 0.00119 0.00565 -0.01315 0.01699 -0.01893 84 10 H 1S -0.00006 0.03554 -0.05196 0.06581 -0.07206 85 2S 0.00116 0.00727 -0.01106 0.01791 -0.02047 86 11 H 1S -0.00006 0.03473 -0.04654 0.07614 -0.07449 87 2S 0.00145 0.00655 -0.00747 0.02485 -0.01665 88 12 H 1S -0.00025 0.06231 -0.04411 0.00000 0.00000 89 2S -0.00043 0.00984 -0.00654 0.00000 0.00000 90 13 C 1S 0.49639 -0.06751 -0.08901 0.09780 0.10170 91 2S 0.02477 0.12667 0.16889 -0.18844 -0.19642 92 2PX 0.00002 -0.00594 -0.00755 0.00001 -0.00175 93 2PY 0.00001 -0.02542 -0.00341 0.00724 -0.00988 94 2PZ 0.00004 -0.03542 -0.03231 -0.01959 -0.02303 95 3S -0.00724 0.09568 0.14666 -0.17540 -0.19605 96 3PX 0.00016 -0.00118 -0.00148 -0.00187 0.00048 97 3PY 0.00017 -0.00403 0.00272 0.00253 -0.00591 98 3PZ -0.00019 -0.00482 -0.00505 -0.00917 -0.01212 99 4XX -0.00466 -0.00129 -0.00064 -0.00070 -0.00137 100 4YY -0.00464 0.00068 -0.00088 -0.00075 0.00011 101 4ZZ -0.00457 0.00291 0.00218 0.00237 0.00245 102 4XY -0.00001 0.00070 0.00002 0.00018 0.00055 103 4XZ -0.00003 0.00110 0.00080 0.00104 0.00115 104 4YZ -0.00002 0.00318 0.00102 0.00206 0.00225 105 14 H 1S -0.00006 0.03473 0.04654 -0.07614 -0.07449 106 2S 0.00145 0.00655 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115 19 H 1S 0.00000 0.00000 0.00030 0.00000 -0.00001 116 2S -0.00006 0.00030 0.00374 0.00000 -0.00019 117 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S -0.00018 0.00000 -0.00006 0.00001 0.00000 111 112 113 114 115 111 17 H 1S 0.21771 112 2S 0.12296 0.18652 113 18 H 1S -0.00001 -0.00045 0.21235 114 2S -0.00040 -0.00203 0.11077 0.14982 115 19 H 1S 0.00000 0.00038 -0.00042 -0.00653 0.21155 116 2S 0.00047 0.00510 -0.00661 -0.01852 0.11076 117 20 H 1S -0.00001 -0.00058 -0.00044 -0.00646 -0.00043 118 2S -0.00059 -0.00253 -0.00633 -0.01723 -0.00661 116 117 118 116 2S 0.15250 117 20 H 1S -0.00661 0.21305 118 2S -0.01844 0.10850 0.14367 Gross orbital populations: 1 1 1 C 1S 1.99193 2 2S 0.67741 3 2PX 0.70928 4 2PY 0.70649 5 2PZ 0.70458 6 3S 0.63822 7 3PX 0.34835 8 3PY 0.33414 9 3PZ 0.31212 10 4XX 0.00669 11 4YY 0.00315 12 4ZZ 0.00196 13 4XY 0.00517 14 4XZ 0.00368 15 4YZ 0.00695 16 2 C 1S 1.99235 17 2S 0.68207 18 2PX 0.70289 19 2PY 0.68764 20 2PZ 0.68184 21 3S 0.56423 22 3PX 0.28169 23 3PY 0.22498 24 3PZ 0.21519 25 4XX 0.00762 26 4YY -0.00344 27 4ZZ -0.00360 28 4XY 0.00623 29 4XZ 0.00412 30 4YZ 0.01119 31 3 C 1S 1.99235 32 2S 0.68207 33 2PX 0.70289 34 2PY 0.68764 35 2PZ 0.68184 36 3S 0.56423 37 3PX 0.28169 38 3PY 0.22498 39 3PZ 0.21519 40 4XX 0.00762 41 4YY -0.00344 42 4ZZ -0.00360 43 4XY 0.00623 44 4XZ 0.00412 45 4YZ 0.01119 46 4 C 1S 1.99193 47 2S 0.67741 48 2PX 0.70928 49 2PY 0.70649 50 2PZ 0.70458 51 3S 0.63822 52 3PX 0.34835 53 3PY 0.33414 54 3PZ 0.31212 55 4XX 0.00669 56 4YY 0.00315 57 4ZZ 0.00196 58 4XY 0.00517 59 4XZ 0.00368 60 4YZ 0.00695 61 5 H 1S 0.52756 62 2S 0.33423 63 6 H 1S 0.52886 64 2S 0.32621 65 7 H 1S 0.52635 66 2S 0.33651 67 8 C 1S 1.99193 68 2S 0.67741 69 2PX 0.70928 70 2PY 0.70649 71 2PZ 0.70458 72 3S 0.63822 73 3PX 0.34835 74 3PY 0.33414 75 3PZ 0.31212 76 4XX 0.00669 77 4YY 0.00315 78 4ZZ 0.00196 79 4XY 0.00517 80 4XZ 0.00368 81 4YZ 0.00695 82 9 H 1S 0.52756 83 2S 0.33423 84 10 H 1S 0.52635 85 2S 0.33651 86 11 H 1S 0.52886 87 2S 0.32621 88 12 H 1S 0.53458 89 2S 0.35079 90 13 C 1S 1.99193 91 2S 0.67741 92 2PX 0.70928 93 2PY 0.70649 94 2PZ 0.70458 95 3S 0.63822 96 3PX 0.34835 97 3PY 0.33414 98 3PZ 0.31212 99 4XX 0.00669 100 4YY 0.00315 101 4ZZ 0.00196 102 4XY 0.00517 103 4XZ 0.00368 104 4YZ 0.00695 105 14 H 1S 0.52886 106 2S 0.32621 107 15 H 1S 0.52635 108 2S 0.33651 109 16 H 1S 0.52756 110 2S 0.33423 111 17 H 1S 0.53458 112 2S 0.35079 113 18 H 1S 0.52756 114 2S 0.33423 115 19 H 1S 0.52635 116 2S 0.33651 117 20 H 1S 0.52886 118 2S 0.32621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118815 0.378455 -0.044183 0.004634 -0.000141 -0.000004 2 C 0.378455 4.858373 0.400429 -0.044183 0.004611 -0.005141 3 C -0.044183 0.400429 4.858373 0.378455 -0.029151 -0.027499 4 C 0.004634 -0.044183 0.378455 5.118815 0.368643 0.370591 5 H -0.000141 0.004611 -0.029151 0.368643 0.583707 -0.030464 6 H -0.000004 -0.005141 -0.027499 0.370591 -0.030464 0.573730 7 H 0.000034 -0.006028 -0.035182 0.371261 -0.032073 -0.032079 8 C -0.005292 -0.044183 0.378455 -0.055912 -0.005380 0.005168 9 H 0.000182 0.004611 -0.029151 -0.005380 0.005123 0.000011 10 H -0.000745 -0.006028 -0.035182 -0.004607 -0.000207 -0.000055 11 H 0.001954 -0.005141 -0.027499 0.005168 0.000011 -0.000186 12 H -0.006349 -0.046122 0.370558 -0.047031 -0.002888 -0.003702 13 C -0.055912 0.378455 -0.044183 -0.005292 0.000182 0.001954 14 H 0.005168 -0.027499 -0.005141 0.001954 -0.000063 0.002277 15 H -0.004607 -0.035182 -0.006028 -0.000745 -0.000041 0.000629 16 H -0.005380 -0.029151 0.004611 0.000182 -0.000001 -0.000063 17 H -0.047031 0.370558 -0.046122 -0.006349 -0.000078 -0.000093 18 H 0.368643 -0.029151 0.004611 -0.000141 0.000002 -0.000001 19 H 0.371261 -0.035182 -0.006028 0.000034 0.000000 -0.000004 20 H 0.370591 -0.027499 -0.005141 -0.000004 -0.000001 -0.000002 7 8 9 10 11 12 1 C 0.000034 -0.005292 0.000182 -0.000745 0.001954 -0.006349 2 C -0.006028 -0.044183 0.004611 -0.006028 -0.005141 -0.046122 3 C -0.035182 0.378455 -0.029151 -0.035182 -0.027499 0.370558 4 C 0.371261 -0.055912 -0.005380 -0.004607 0.005168 -0.047031 5 H -0.032073 -0.005380 0.005123 -0.000207 0.000011 -0.002888 6 H -0.032079 0.005168 0.000011 -0.000055 -0.000186 -0.003702 7 H 0.585578 -0.004607 -0.000207 0.004335 -0.000055 0.005950 8 C -0.004607 5.118815 0.368643 0.371261 0.370591 -0.047031 9 H -0.000207 0.368643 0.583707 -0.032073 -0.030464 -0.002888 10 H 0.004335 0.371261 -0.032073 0.585578 -0.032079 0.005950 11 H -0.000055 0.370591 -0.030464 -0.032079 0.573730 -0.003702 12 H 0.005950 -0.047031 -0.002888 0.005950 -0.003702 0.650151 13 C -0.000745 0.004634 -0.000141 0.000034 -0.000004 -0.006349 14 H 0.000629 -0.000004 -0.000001 -0.000004 -0.000002 -0.000093 15 H 0.000126 0.000034 0.000000 0.000011 -0.000004 0.005950 16 H -0.000041 -0.000141 0.000002 0.000000 -0.000001 -0.000078 17 H 0.005950 -0.006349 -0.000078 0.005950 -0.000093 0.007269 18 H 0.000000 0.000182 -0.000001 -0.000041 -0.000063 -0.000078 19 H 0.000011 -0.000745 -0.000041 0.000126 0.000629 0.005950 20 H -0.000004 0.001954 -0.000063 0.000629 0.002277 -0.000093 13 14 15 16 17 18 1 C -0.055912 0.005168 -0.004607 -0.005380 -0.047031 0.368643 2 C 0.378455 -0.027499 -0.035182 -0.029151 0.370558 -0.029151 3 C -0.044183 -0.005141 -0.006028 0.004611 -0.046122 0.004611 4 C -0.005292 0.001954 -0.000745 0.000182 -0.006349 -0.000141 5 H 0.000182 -0.000063 -0.000041 -0.000001 -0.000078 0.000002 6 H 0.001954 0.002277 0.000629 -0.000063 -0.000093 -0.000001 7 H -0.000745 0.000629 0.000126 -0.000041 0.005950 0.000000 8 C 0.004634 -0.000004 0.000034 -0.000141 -0.006349 0.000182 9 H -0.000141 -0.000001 0.000000 0.000002 -0.000078 -0.000001 10 H 0.000034 -0.000004 0.000011 0.000000 0.005950 -0.000041 11 H -0.000004 -0.000002 -0.000004 -0.000001 -0.000093 -0.000063 12 H -0.006349 -0.000093 0.005950 -0.000078 0.007269 -0.000078 13 C 5.118815 0.370591 0.371261 0.368643 -0.047031 -0.005380 14 H 0.370591 0.573730 -0.032079 -0.030464 -0.003702 0.000011 15 H 0.371261 -0.032079 0.585578 -0.032073 0.005950 -0.000207 16 H 0.368643 -0.030464 -0.032073 0.583707 -0.002888 0.005123 17 H -0.047031 -0.003702 0.005950 -0.002888 0.650151 -0.002888 18 H -0.005380 0.000011 -0.000207 0.005123 -0.002888 0.583707 19 H -0.004607 -0.000055 0.004335 -0.000207 0.005950 -0.032073 20 H 0.005168 -0.000186 -0.000055 0.000011 -0.003702 -0.030464 19 20 1 C 0.371261 0.370591 2 C -0.035182 -0.027499 3 C -0.006028 -0.005141 4 C 0.000034 -0.000004 5 H 0.000000 -0.000001 6 H -0.000004 -0.000002 7 H 0.000011 -0.000004 8 C -0.000745 0.001954 9 H -0.000041 -0.000063 10 H 0.000126 0.000629 11 H 0.000629 0.002277 12 H 0.005950 -0.000093 13 C -0.004607 0.005168 14 H -0.000055 -0.000186 15 H 0.004335 -0.000055 16 H -0.000207 0.000011 17 H 0.005950 -0.003702 18 H -0.032073 -0.030464 19 H 0.585578 -0.032079 20 H -0.032079 0.573730 Mulliken charges: 1 1 C -0.450095 2 C -0.055002 3 C -0.055002 4 C -0.450095 5 H 0.138207 6 H 0.144931 7 H 0.137145 8 C -0.450095 9 H 0.138207 10 H 0.137145 11 H 0.144931 12 H 0.114626 13 C -0.450095 14 H 0.144931 15 H 0.137145 16 H 0.138207 17 H 0.114626 18 H 0.138207 19 H 0.137145 20 H 0.144931 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029812 2 C 0.059624 3 C 0.059624 4 C -0.029812 8 C -0.029812 13 C -0.029812 Electronic spatial extent (au): = 748.7943 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1499 YY= -41.8673 ZZ= -42.0270 XY= -0.2389 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5315 YY= -0.1859 ZZ= -0.3456 XY= -0.2389 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8013 YYYY= -546.1837 ZZZZ= -387.7437 XXXY= 10.7003 XXXZ= 0.0000 YYYX= 0.1026 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -106.7310 XXZZ= -81.3461 YYZZ= -164.6299 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.0480 N-N= 2.615123096511D+02 E-N=-1.069944832376D+03 KE= 2.346307315816D+02 Symmetry AG KE= 7.741022996704D+01 Symmetry BG KE= 4.154062463113D+01 Symmetry AU KE= 4.076632571942D+01 Symmetry BU KE= 7.491355126406D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -10.182927 15.886044 2 (BU)--O -10.182738 15.891242 3 (BG)--O -10.167674 15.882910 4 (AU)--O -10.167674 15.883659 5 (BU)--O -10.167667 15.882440 6 (AG)--O -10.167662 15.881105 7 (AG)--O -0.811219 1.297043 8 (BU)--O -0.741529 1.351314 9 (AU)--O -0.686190 1.281982 10 (BG)--O -0.662786 1.387663 11 (AG)--O -0.602833 1.339628 12 (BU)--O -0.543217 1.160915 13 (BU)--O -0.451437 1.043618 14 (AG)--O -0.449647 0.916346 15 (AG)--O -0.425493 0.930433 16 (AU)--O -0.416315 1.025651 17 (BU)--O -0.387487 1.009816 18 (BG)--O -0.383516 0.995916 19 (AU)--O -0.373387 1.023610 20 (BG)--O -0.358374 1.121527 21 (AU)--O -0.350609 1.168260 22 (BU)--O -0.335849 1.117431 23 (AG)--O -0.313926 1.195742 24 (BG)--O -0.307283 1.382296 25 (AG)--O -0.302065 1.258773 26 (AG)--V 0.083757 0.904252 27 (BU)--V 0.117332 0.858228 28 (BU)--V 0.129366 0.926281 29 (AU)--V 0.134151 1.107102 30 (AG)--V 0.141934 0.998737 31 (BU)--V 0.161328 0.982831 32 (AG)--V 0.164296 0.899911 33 (AU)--V 0.178601 1.162863 34 (BG)--V 0.179925 1.058811 35 (AG)--V 0.187393 1.078723 36 (AU)--V 0.188870 0.929465 37 (BG)--V 0.205561 0.942757 38 (BU)--V 0.206650 1.063949 39 (BU)--V 0.237866 1.663470 40 (BG)--V 0.237925 1.110329 41 (AG)--V 0.253735 1.334543 42 (AU)--V 0.268147 1.446153 43 (BU)--V 0.278195 1.572081 44 (BG)--V 0.280904 1.329918 45 (AU)--V 0.495012 1.713948 46 (AG)--V 0.504506 1.648429 47 (BG)--V 0.514327 1.638316 48 (BU)--V 0.516720 1.764180 49 (AG)--V 0.550130 1.683952 50 (BU)--V 0.564910 1.910974 51 (BU)--V 0.622674 2.397535 52 (AG)--V 0.631508 2.652995 53 (AU)--V 0.634758 1.833947 54 (BG)--V 0.674373 2.774546 55 (AU)--V 0.737520 2.270912 56 (AG)--V 0.738198 2.386278 57 (BU)--V 0.741956 2.547756 58 (BG)--V 0.778871 1.996419 59 (BU)--V 0.809496 2.478556 60 (AG)--V 0.839432 2.473181 61 (AU)--V 0.852347 2.556018 62 (AG)--V 0.887465 2.381281 63 (BU)--V 0.888023 2.680473 64 (AU)--V 0.898828 2.286416 65 (BG)--V 0.915784 2.549902 66 (BG)--V 0.917021 2.383073 67 (BU)--V 0.918248 2.611689 68 (AG)--V 0.926587 2.518540 69 (AU)--V 0.936611 2.437269 70 (AG)--V 0.942768 2.347345 71 (BU)--V 0.955837 2.539284 72 (BG)--V 0.963780 2.355468 73 (AG)--V 0.988381 2.506177 74 (AU)--V 0.989522 2.695833 75 (BU)--V 1.016557 2.474501 76 (BG)--V 1.055769 2.618709 77 (AG)--V 1.062686 2.266315 78 (BU)--V 1.330706 2.436534 79 (BG)--V 1.384065 2.371406 80 (BU)--V 1.410596 2.542683 81 (AU)--V 1.417777 2.567769 82 (AG)--V 1.569675 2.569320 83 (AU)--V 1.576400 2.645786 84 (BG)--V 1.578608 2.752121 85 (AG)--V 1.693418 2.971743 86 (BU)--V 1.753555 2.817133 87 (BG)--V 1.793696 3.067416 88 (AU)--V 1.816773 2.977603 89 (AU)--V 1.847205 3.184417 90 (BG)--V 1.917562 3.253306 91 (AG)--V 1.920391 3.251163 92 (BU)--V 1.961753 3.191727 93 (AG)--V 2.012195 3.246649 94 (BU)--V 2.013314 3.280480 95 (AU)--V 2.027750 3.308970 96 (AG)--V 2.075710 3.373055 97 (BU)--V 2.121297 3.446920 98 (BG)--V 2.130830 3.423349 99 (AG)--V 2.179651 3.586938 100 (BU)--V 2.248751 3.603309 101 (AG)--V 2.257629 3.608916 102 (AU)--V 2.261421 3.617865 103 (BG)--V 2.282913 3.639311 104 (AU)--V 2.358053 3.714890 105 (BU)--V 2.413039 3.813203 106 (BG)--V 2.460161 3.829832 107 (AG)--V 2.482891 3.954206 108 (BU)--V 2.520985 4.009813 109 (AG)--V 2.595306 4.047936 110 (AU)--V 2.757611 4.350091 111 (BU)--V 2.769968 4.313748 112 (BG)--V 2.775947 4.290160 113 (AG)--V 4.136388 10.148633 114 (BU)--V 4.254729 10.309272 115 (BG)--V 4.290982 10.294986 116 (AU)--V 4.292944 10.311258 117 (AG)--V 4.471286 10.403886 118 (BU)--V 4.625417 10.537056 Total kinetic energy from orbitals= 2.346307315816D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/113995/Gau-9034.EIn" output file "/scratch/webmo-13362/113995/Gau-9034.EOu" message file "/scratch/webmo-13362/113995/Gau-9034.EMs" fchk file "/scratch/webmo-13362/113995/Gau-9034.EFC" mat. el file "/scratch/webmo-13362/113995/Gau-9034.EUF" Writing Wrt12E file "/scratch/webmo-13362/113995/Gau-9034.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 7021 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C6H14 2,3-dimethylbutane NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.16765 2 C 1 s Val( 2s) 1.09949 -0.17094 3 C 1 s Ryd( 3s) 0.00041 1.37987 4 C 1 s Ryd( 4s) 0.00002 4.18834 5 C 1 px Val( 2p) 1.22961 -0.07052 6 C 1 px Ryd( 3p) 0.00136 0.68533 7 C 1 py Val( 2p) 1.19466 -0.06482 8 C 1 py Ryd( 3p) 0.00174 0.71345 9 C 1 pz Val( 2p) 1.14130 -0.05304 10 C 1 pz Ryd( 3p) 0.00161 0.64111 11 C 1 dxy Ryd( 3d) 0.00068 1.99505 12 C 1 dxz Ryd( 3d) 0.00038 1.93444 13 C 1 dyz Ryd( 3d) 0.00083 2.12659 14 C 1 dx2y2 Ryd( 3d) 0.00120 2.10821 15 C 1 dz2 Ryd( 3d) 0.00114 2.13966 16 C 2 s Cor( 1s) 2.00000 -10.18280 17 C 2 s Val( 2s) 0.97789 -0.13184 18 C 2 s Ryd( 3s) 0.00089 1.54551 19 C 2 s Ryd( 4s) 0.00005 4.36280 20 C 2 px Val( 2p) 1.18687 -0.06137 21 C 2 px Ryd( 3p) 0.00285 0.87109 22 C 2 py Val( 2p) 1.03942 -0.03596 23 C 2 py Ryd( 3p) 0.00176 0.76372 24 C 2 pz Val( 2p) 1.03723 -0.03715 25 C 2 pz Ryd( 3p) 0.00243 0.80524 26 C 2 dxy Ryd( 3d) 0.00055 2.08584 27 C 2 dxz Ryd( 3d) 0.00031 1.97855 28 C 2 dyz Ryd( 3d) 0.00086 2.27107 29 C 2 dx2y2 Ryd( 3d) 0.00127 2.17008 30 C 2 dz2 Ryd( 3d) 0.00096 2.19722 31 C 3 s Cor( 1s) 2.00000 -10.18280 32 C 3 s Val( 2s) 0.97789 -0.13184 33 C 3 s Ryd( 3s) 0.00089 1.54551 34 C 3 s Ryd( 4s) 0.00005 4.36280 35 C 3 px Val( 2p) 1.18687 -0.06137 36 C 3 px Ryd( 3p) 0.00285 0.87109 37 C 3 py Val( 2p) 1.03942 -0.03596 38 C 3 py Ryd( 3p) 0.00176 0.76372 39 C 3 pz Val( 2p) 1.03723 -0.03715 40 C 3 pz Ryd( 3p) 0.00243 0.80524 41 C 3 dxy Ryd( 3d) 0.00055 2.08584 42 C 3 dxz Ryd( 3d) 0.00031 1.97855 43 C 3 dyz Ryd( 3d) 0.00086 2.27107 44 C 3 dx2y2 Ryd( 3d) 0.00127 2.17008 45 C 3 dz2 Ryd( 3d) 0.00096 2.19722 46 C 4 s Cor( 1s) 2.00000 -10.16765 47 C 4 s Val( 2s) 1.09949 -0.17094 48 C 4 s Ryd( 3s) 0.00041 1.37987 49 C 4 s Ryd( 4s) 0.00002 4.18834 50 C 4 px Val( 2p) 1.22961 -0.07052 51 C 4 px Ryd( 3p) 0.00136 0.68533 52 C 4 py Val( 2p) 1.19466 -0.06482 53 C 4 py Ryd( 3p) 0.00174 0.71345 54 C 4 pz Val( 2p) 1.14130 -0.05304 55 C 4 pz Ryd( 3p) 0.00161 0.64111 56 C 4 dxy Ryd( 3d) 0.00068 1.99505 57 C 4 dxz Ryd( 3d) 0.00038 1.93444 58 C 4 dyz Ryd( 3d) 0.00083 2.12659 59 C 4 dx2y2 Ryd( 3d) 0.00120 2.10821 60 C 4 dz2 Ryd( 3d) 0.00114 2.13966 61 H 5 s Val( 1s) 0.76776 0.10728 62 H 5 s Ryd( 2s) 0.00091 0.68034 63 H 6 s Val( 1s) 0.76853 0.11110 64 H 6 s Ryd( 2s) 0.00068 0.71678 65 H 7 s Val( 1s) 0.77560 0.10094 66 H 7 s Ryd( 2s) 0.00125 0.68593 67 C 8 s Cor( 1s) 2.00000 -10.16765 68 C 8 s Val( 2s) 1.09949 -0.17094 69 C 8 s Ryd( 3s) 0.00041 1.37987 70 C 8 s Ryd( 4s) 0.00002 4.18834 71 C 8 px Val( 2p) 1.22961 -0.07052 72 C 8 px Ryd( 3p) 0.00136 0.68533 73 C 8 py Val( 2p) 1.19466 -0.06482 74 C 8 py Ryd( 3p) 0.00174 0.71345 75 C 8 pz Val( 2p) 1.14130 -0.05304 76 C 8 pz Ryd( 3p) 0.00161 0.64111 77 C 8 dxy Ryd( 3d) 0.00068 1.99505 78 C 8 dxz Ryd( 3d) 0.00038 1.93444 79 C 8 dyz Ryd( 3d) 0.00083 2.12659 80 C 8 dx2y2 Ryd( 3d) 0.00120 2.10821 81 C 8 dz2 Ryd( 3d) 0.00114 2.13966 82 H 9 s Val( 1s) 0.76776 0.10728 83 H 9 s Ryd( 2s) 0.00091 0.68034 84 H 10 s Val( 1s) 0.77560 0.10094 85 H 10 s Ryd( 2s) 0.00125 0.68593 86 H 11 s Val( 1s) 0.76853 0.11110 87 H 11 s Ryd( 2s) 0.00068 0.71678 88 H 12 s Val( 1s) 0.76598 0.10996 89 H 12 s Ryd( 2s) 0.00237 0.69129 90 C 13 s Cor( 1s) 2.00000 -10.16765 91 C 13 s Val( 2s) 1.09949 -0.17094 92 C 13 s Ryd( 3s) 0.00041 1.37987 93 C 13 s Ryd( 4s) 0.00002 4.18834 94 C 13 px Val( 2p) 1.22961 -0.07052 95 C 13 px Ryd( 3p) 0.00136 0.68533 96 C 13 py Val( 2p) 1.19466 -0.06482 97 C 13 py Ryd( 3p) 0.00174 0.71345 98 C 13 pz Val( 2p) 1.14130 -0.05304 99 C 13 pz Ryd( 3p) 0.00161 0.64111 100 C 13 dxy Ryd( 3d) 0.00068 1.99505 101 C 13 dxz Ryd( 3d) 0.00038 1.93444 102 C 13 dyz Ryd( 3d) 0.00083 2.12659 103 C 13 dx2y2 Ryd( 3d) 0.00120 2.10821 104 C 13 dz2 Ryd( 3d) 0.00114 2.13966 105 H 14 s Val( 1s) 0.76853 0.11110 106 H 14 s Ryd( 2s) 0.00068 0.71678 107 H 15 s Val( 1s) 0.77560 0.10094 108 H 15 s Ryd( 2s) 0.00125 0.68593 109 H 16 s Val( 1s) 0.76776 0.10728 110 H 16 s Ryd( 2s) 0.00091 0.68034 111 H 17 s Val( 1s) 0.76598 0.10996 112 H 17 s Ryd( 2s) 0.00237 0.69129 113 H 18 s Val( 1s) 0.76776 0.10728 114 H 18 s Ryd( 2s) 0.00091 0.68034 115 H 19 s Val( 1s) 0.77560 0.10094 116 H 19 s Ryd( 2s) 0.00125 0.68593 117 H 20 s Val( 1s) 0.76853 0.11110 118 H 20 s Ryd( 2s) 0.00068 0.71678 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67444 2.00000 4.66507 0.00938 6.67444 C 2 -0.25332 2.00000 4.24140 0.01193 6.25332 C 3 -0.25332 2.00000 4.24140 0.01193 6.25332 C 4 -0.67444 2.00000 4.66507 0.00938 6.67444 H 5 0.23133 0.00000 0.76776 0.00091 0.76867 H 6 0.23079 0.00000 0.76853 0.00068 0.76921 H 7 0.22315 0.00000 0.77560 0.00125 0.77685 C 8 -0.67444 2.00000 4.66507 0.00938 6.67444 H 9 0.23133 0.00000 0.76776 0.00091 0.76867 H 10 0.22315 0.00000 0.77560 0.00125 0.77685 H 11 0.23079 0.00000 0.76853 0.00068 0.76921 H 12 0.23165 0.00000 0.76598 0.00237 0.76835 C 13 -0.67444 2.00000 4.66507 0.00938 6.67444 H 14 0.23079 0.00000 0.76853 0.00068 0.76921 H 15 0.22315 0.00000 0.77560 0.00125 0.77685 H 16 0.23133 0.00000 0.76776 0.00091 0.76867 H 17 0.23165 0.00000 0.76598 0.00237 0.76835 H 18 0.23133 0.00000 0.76776 0.00091 0.76867 H 19 0.22315 0.00000 0.77560 0.00125 0.77685 H 20 0.23079 0.00000 0.76853 0.00068 0.76921 ==================================================================== * Total * 0.00000 11.99998 37.92257 0.07744 50.00000 Natural Population --------------------------------------------------------- Core 11.99998 ( 99.9999% of 12) Valence 37.92257 ( 99.7962% of 38) Natural Minimal Basis 49.92256 ( 99.8451% of 50) Natural Rydberg Basis 0.07744 ( 0.1549% of 50) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.57) C 2 [core]2s( 0.98)2p( 3.26)3p( 0.01) C 3 [core]2s( 0.98)2p( 3.26)3p( 0.01) C 4 [core]2s( 1.10)2p( 3.57) H 5 1s( 0.77) H 6 1s( 0.77) H 7 1s( 0.78) C 8 [core]2s( 1.10)2p( 3.57) H 9 1s( 0.77) H 10 1s( 0.78) H 11 1s( 0.77) H 12 1s( 0.77) C 13 [core]2s( 1.10)2p( 3.57) H 14 1s( 0.77) H 15 1s( 0.78) H 16 1s( 0.77) H 17 1s( 0.77) H 18 1s( 0.77) H 19 1s( 0.78) H 20 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 49.74251 0.25749 6 19 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99998 (100.000% of 12) Valence Lewis 37.74253 ( 99.322% of 38) ================== ============================= Total Lewis 49.74251 ( 99.485% of 50) ----------------------------------------------------- Valence non-Lewis 0.20599 ( 0.412% of 50) Rydberg non-Lewis 0.05150 ( 0.103% of 50) ================== ============================= Total non-Lewis 0.25749 ( 0.515% of 50) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98452) BD ( 1) C 1- C 2 ( 49.53%) 0.7038* C 1 s( 29.03%)p 2.44( 70.92%)d 0.00( 0.05%) 0.0000 0.5387 -0.0047 -0.0038 -0.1883 -0.0105 -0.4583 0.0016 0.6809 -0.0001 0.0043 -0.0071 -0.0172 -0.0048 0.0111 ( 50.47%) 0.7104* C 2 s( 25.88%)p 2.86( 74.07%)d 0.00( 0.05%) 0.0000 0.5086 -0.0084 -0.0010 0.1998 -0.0125 0.4483 0.0056 -0.7068 -0.0059 0.0052 -0.0073 -0.0166 -0.0046 0.0108 8. (1.99018) BD ( 1) C 1- H 18 ( 61.60%) 0.7848* C 1 s( 23.64%)p 3.23( 76.28%)d 0.00( 0.09%) 0.0000 0.4862 0.0005 0.0011 -0.3723 0.0055 0.7886 -0.0005 0.0436 -0.0153 -0.0198 -0.0014 0.0026 -0.0161 -0.0145 ( 38.40%) 0.6197* H 18 s(100.00%) 1.0000 0.0007 9. (1.99102) BD ( 1) C 1- H 19 ( 61.32%) 0.7831* C 1 s( 23.25%)p 3.30( 76.66%)d 0.00( 0.09%) 0.0000 0.4821 0.0032 0.0013 0.8654 -0.0009 0.1150 0.0105 -0.0645 -0.0149 0.0065 -0.0032 -0.0007 0.0249 -0.0146 ( 38.68%) 0.6220* H 19 s(100.00%) 1.0000 0.0017 10. (1.99049) BD ( 1) C 1- H 20 ( 61.58%) 0.7847* C 1 s( 24.04%)p 3.16( 75.87%)d 0.00( 0.09%) 0.0000 0.4903 -0.0005 0.0009 -0.2752 0.0030 -0.3918 0.0148 -0.7275 -0.0062 0.0074 0.0135 0.0191 -0.0026 0.0162 ( 38.42%) 0.6198* H 20 s(100.00%) 1.0000 0.0003 11. (1.97451) BD ( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 26.87%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0000 0.5183 -0.0018 -0.0010 0.3889 -0.0035 -0.7613 0.0017 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0111 -0.0111 ( 50.00%) 0.7071* C 3 s( 26.87%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0000 0.5183 -0.0018 -0.0010 -0.3889 0.0035 0.7613 -0.0017 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0111 -0.0111 12. (1.98452) BD ( 1) C 2- C 13 ( 50.47%) 0.7104* C 2 s( 25.88%)p 2.86( 74.07%)d 0.00( 0.05%) 0.0000 0.5086 -0.0084 -0.0010 0.1998 -0.0125 0.4483 0.0056 0.7068 0.0059 0.0052 0.0073 0.0166 -0.0046 0.0108 ( 49.53%) 0.7038* C 13 s( 29.03%)p 2.44( 70.92%)d 0.00( 0.05%) 0.0000 0.5387 -0.0047 -0.0038 -0.1883 -0.0105 -0.4583 0.0016 -0.6809 0.0001 0.0043 0.0071 0.0172 -0.0048 0.0111 13. (1.97156) BD ( 1) C 2- H 17 ( 61.81%) 0.7862* C 2 s( 21.40%)p 3.67( 78.51%)d 0.00( 0.09%) 0.0000 0.4623 0.0151 0.0027 -0.8759 0.0106 -0.1331 0.0080 0.0000 0.0000 0.0078 0.0000 0.0000 0.0252 -0.0153 ( 38.19%) 0.6180* H 17 s(100.00%) 1.0000 0.0044 14. (1.98452) BD ( 1) C 3- C 4 ( 50.47%) 0.7104* C 3 s( 25.88%)p 2.86( 74.07%)d 0.00( 0.05%) 0.0000 0.5086 -0.0084 -0.0010 -0.1998 0.0125 -0.4483 -0.0056 0.7068 0.0059 0.0052 -0.0073 -0.0166 -0.0046 0.0108 ( 49.53%) 0.7038* C 4 s( 29.03%)p 2.44( 70.92%)d 0.00( 0.05%) 0.0000 0.5387 -0.0047 -0.0038 0.1883 0.0105 0.4583 -0.0016 -0.6809 0.0001 0.0043 -0.0071 -0.0172 -0.0048 0.0111 15. (1.98452) BD ( 1) C 3- C 8 ( 50.47%) 0.7104* C 3 s( 25.88%)p 2.86( 74.07%)d 0.00( 0.05%) 0.0000 0.5086 -0.0084 -0.0010 -0.1998 0.0125 -0.4483 -0.0056 -0.7068 -0.0059 0.0052 0.0073 0.0166 -0.0046 0.0108 ( 49.53%) 0.7038* C 8 s( 29.03%)p 2.44( 70.92%)d 0.00( 0.05%) 0.0000 0.5387 -0.0047 -0.0038 0.1883 0.0105 0.4583 -0.0016 0.6809 -0.0001 0.0043 0.0071 0.0172 -0.0048 0.0111 16. (1.97156) BD ( 1) C 3- H 12 ( 61.81%) 0.7862* C 3 s( 21.40%)p 3.67( 78.51%)d 0.00( 0.09%) 0.0000 0.4623 0.0151 0.0027 0.8759 -0.0106 0.1331 -0.0080 0.0000 0.0000 0.0078 0.0000 0.0000 0.0252 -0.0153 ( 38.19%) 0.6180* H 12 s(100.00%) 1.0000 0.0044 17. (1.99018) BD ( 1) C 4- H 5 ( 61.60%) 0.7848* C 4 s( 23.64%)p 3.23( 76.28%)d 0.00( 0.09%) 0.0000 0.4862 0.0005 0.0011 0.3723 -0.0055 -0.7886 0.0005 -0.0436 0.0153 -0.0198 -0.0014 0.0026 -0.0161 -0.0145 ( 38.40%) 0.6197* H 5 s(100.00%) 1.0000 0.0007 18. (1.99049) BD ( 1) C 4- H 6 ( 61.58%) 0.7847* C 4 s( 24.04%)p 3.16( 75.87%)d 0.00( 0.09%) 0.0000 0.4903 -0.0005 0.0009 0.2752 -0.0030 0.3918 -0.0148 0.7275 0.0062 0.0074 0.0135 0.0191 -0.0026 0.0162 ( 38.42%) 0.6198* H 6 s(100.00%) 1.0000 0.0003 19. (1.99102) BD ( 1) C 4- H 7 ( 61.32%) 0.7831* C 4 s( 23.25%)p 3.30( 76.66%)d 0.00( 0.09%) 0.0000 0.4821 0.0032 0.0013 -0.8654 0.0009 -0.1150 -0.0105 0.0645 0.0149 0.0065 -0.0032 -0.0007 0.0249 -0.0146 ( 38.68%) 0.6220* H 7 s(100.00%) 1.0000 0.0017 20. (1.99018) BD ( 1) C 8- H 9 ( 61.60%) 0.7848* C 8 s( 23.64%)p 3.23( 76.28%)d 0.00( 0.09%) 0.0000 0.4862 0.0005 0.0011 0.3723 -0.0055 -0.7886 0.0005 0.0436 -0.0153 -0.0198 0.0014 -0.0026 -0.0161 -0.0145 ( 38.40%) 0.6197* H 9 s(100.00%) 1.0000 0.0007 21. (1.99102) BD ( 1) C 8- H 10 ( 61.32%) 0.7831* C 8 s( 23.25%)p 3.30( 76.66%)d 0.00( 0.09%) 0.0000 0.4821 0.0032 0.0013 -0.8654 0.0009 -0.1150 -0.0105 -0.0645 -0.0149 0.0065 0.0032 0.0007 0.0249 -0.0146 ( 38.68%) 0.6220* H 10 s(100.00%) 1.0000 0.0017 22. (1.99049) BD ( 1) C 8- H 11 ( 61.58%) 0.7847* C 8 s( 24.04%)p 3.16( 75.87%)d 0.00( 0.09%) 0.0000 0.4903 -0.0005 0.0009 0.2752 -0.0030 0.3918 -0.0148 -0.7275 -0.0062 0.0074 -0.0135 -0.0191 -0.0026 0.0162 ( 38.42%) 0.6198* H 11 s(100.00%) 1.0000 0.0003 23. (1.99049) BD ( 1) C 13- H 14 ( 61.58%) 0.7847* C 13 s( 24.04%)p 3.16( 75.87%)d 0.00( 0.09%) 0.0000 0.4903 -0.0005 0.0009 -0.2752 0.0030 -0.3918 0.0148 0.7275 0.0062 0.0074 -0.0135 -0.0191 -0.0026 0.0162 ( 38.42%) 0.6198* H 14 s(100.00%) 1.0000 0.0003 24. (1.99102) BD ( 1) C 13- H 15 ( 61.32%) 0.7831* C 13 s( 23.25%)p 3.30( 76.66%)d 0.00( 0.09%) 0.0000 0.4821 0.0032 0.0013 0.8654 -0.0009 0.1150 0.0105 0.0645 0.0149 0.0065 0.0032 0.0007 0.0249 -0.0146 ( 38.68%) 0.6220* H 15 s(100.00%) 1.0000 0.0017 25. (1.99018) BD ( 1) C 13- H 16 ( 61.60%) 0.7848* C 13 s( 23.64%)p 3.23( 76.28%)d 0.00( 0.09%) 0.0000 0.4862 0.0005 0.0011 -0.3723 0.0055 0.7886 -0.0005 -0.0436 0.0153 -0.0198 0.0014 -0.0026 -0.0161 -0.0145 ( 38.40%) 0.6197* H 16 s(100.00%) 1.0000 0.0007 ---------------- non-Lewis ---------------------------------------------------- 26. (0.01308) BD*( 1) C 1- C 2 ( 50.47%) 0.7104* C 1 s( 29.03%)p 2.44( 70.92%)d 0.00( 0.05%) 0.0000 0.5387 -0.0047 -0.0038 -0.1883 -0.0105 -0.4583 0.0016 0.6809 -0.0001 0.0043 -0.0071 -0.0172 -0.0048 0.0111 ( 49.53%) -0.7038* C 2 s( 25.88%)p 2.86( 74.07%)d 0.00( 0.05%) 0.0000 0.5086 -0.0084 -0.0010 0.1998 -0.0125 0.4483 0.0056 -0.7068 -0.0059 0.0052 -0.0073 -0.0166 -0.0046 0.0108 27. (0.00563) BD*( 1) C 1- H 18 ( 38.40%) 0.6197* C 1 s( 23.64%)p 3.23( 76.28%)d 0.00( 0.09%) 0.0000 -0.4862 -0.0005 -0.0011 0.3723 -0.0055 -0.7886 0.0005 -0.0436 0.0153 0.0198 0.0014 -0.0026 0.0161 0.0145 ( 61.60%) -0.7848* H 18 s(100.00%) -1.0000 -0.0007 28. (0.00883) BD*( 1) C 1- H 19 ( 38.68%) 0.6220* C 1 s( 23.25%)p 3.30( 76.66%)d 0.00( 0.09%) 0.0000 -0.4821 -0.0032 -0.0013 -0.8654 0.0009 -0.1150 -0.0105 0.0645 0.0149 -0.0065 0.0032 0.0007 -0.0249 0.0146 ( 61.32%) -0.7831* H 19 s(100.00%) -1.0000 -0.0017 29. (0.00610) BD*( 1) C 1- H 20 ( 38.42%) 0.6198* C 1 s( 24.04%)p 3.16( 75.87%)d 0.00( 0.09%) 0.0000 -0.4903 0.0005 -0.0009 0.2752 -0.0030 0.3918 -0.0148 0.7275 0.0062 -0.0074 -0.0135 -0.0191 0.0026 -0.0162 ( 61.58%) -0.7847* H 20 s(100.00%) -1.0000 -0.0003 30. (0.02921) BD*( 1) C 2- C 3 ( 50.00%) 0.7071* C 2 s( 26.87%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0000 0.5183 -0.0018 -0.0010 0.3889 -0.0035 -0.7613 0.0017 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0111 -0.0111 ( 50.00%) -0.7071* C 3 s( 26.87%)p 2.72( 73.08%)d 0.00( 0.05%) 0.0000 0.5183 -0.0018 -0.0010 -0.3889 0.0035 0.7613 -0.0017 0.0000 0.0000 -0.0154 0.0000 0.0000 -0.0111 -0.0111 31. (0.01308) BD*( 1) C 2- C 13 ( 49.53%) 0.7038* C 2 s( 25.88%)p 2.86( 74.07%)d 0.00( 0.05%) 0.0000 -0.5086 0.0084 0.0010 -0.1998 0.0125 -0.4483 -0.0056 -0.7068 -0.0059 -0.0052 -0.0073 -0.0166 0.0046 -0.0108 ( 50.47%) -0.7104* C 13 s( 29.03%)p 2.44( 70.92%)d 0.00( 0.05%) 0.0000 -0.5387 0.0047 0.0038 0.1883 0.0105 0.4583 -0.0016 0.6809 -0.0001 -0.0043 -0.0071 -0.0172 0.0048 -0.0111 32. (0.02112) BD*( 1) C 2- H 17 ( 38.19%) 0.6180* C 2 s( 21.40%)p 3.67( 78.51%)d 0.00( 0.09%) 0.0000 -0.4623 -0.0151 -0.0027 0.8759 -0.0106 0.1331 -0.0080 0.0000 0.0000 -0.0078 0.0000 0.0000 -0.0252 0.0153 ( 61.81%) -0.7862* H 17 s(100.00%) -1.0000 -0.0044 33. (0.01308) BD*( 1) C 3- C 4 ( 49.53%) 0.7038* C 3 s( 25.88%)p 2.86( 74.07%)d 0.00( 0.05%) 0.0000 -0.5086 0.0084 0.0010 0.1998 -0.0125 0.4483 0.0056 -0.7068 -0.0059 -0.0052 0.0073 0.0166 0.0046 -0.0108 ( 50.47%) -0.7104* C 4 s( 29.03%)p 2.44( 70.92%)d 0.00( 0.05%) 0.0000 -0.5387 0.0047 0.0038 -0.1883 -0.0105 -0.4583 0.0016 0.6809 -0.0001 -0.0043 0.0071 0.0172 0.0048 -0.0111 34. (0.01308) BD*( 1) C 3- C 8 ( 49.53%) 0.7038* C 3 s( 25.88%)p 2.86( 74.07%)d 0.00( 0.05%) 0.0000 -0.5086 0.0084 0.0010 0.1998 -0.0125 0.4483 0.0056 0.7068 0.0059 -0.0052 -0.0073 -0.0166 0.0046 -0.0108 ( 50.47%) -0.7104* C 8 s( 29.03%)p 2.44( 70.92%)d 0.00( 0.05%) 0.0000 -0.5387 0.0047 0.0038 -0.1883 -0.0105 -0.4583 0.0016 -0.6809 0.0001 -0.0043 -0.0071 -0.0172 0.0048 -0.0111 35. (0.02112) BD*( 1) C 3- H 12 ( 38.19%) 0.6180* C 3 s( 21.40%)p 3.67( 78.51%)d 0.00( 0.09%) 0.0000 -0.4623 -0.0151 -0.0027 -0.8759 0.0106 -0.1331 0.0080 0.0000 0.0000 -0.0078 0.0000 0.0000 -0.0252 0.0153 ( 61.81%) -0.7862* H 12 s(100.00%) -1.0000 -0.0044 36. (0.00563) BD*( 1) C 4- H 5 ( 38.40%) 0.6197* C 4 s( 23.64%)p 3.23( 76.28%)d 0.00( 0.09%) 0.0000 -0.4862 -0.0005 -0.0011 -0.3723 0.0055 0.7886 -0.0005 0.0436 -0.0153 0.0198 0.0014 -0.0026 0.0161 0.0145 ( 61.60%) -0.7848* H 5 s(100.00%) -1.0000 -0.0007 37. (0.00610) BD*( 1) C 4- H 6 ( 38.42%) 0.6198* C 4 s( 24.04%)p 3.16( 75.87%)d 0.00( 0.09%) 0.0000 -0.4903 0.0005 -0.0009 -0.2752 0.0030 -0.3918 0.0148 -0.7275 -0.0062 -0.0074 -0.0135 -0.0191 0.0026 -0.0162 ( 61.58%) -0.7847* H 6 s(100.00%) -1.0000 -0.0003 38. (0.00883) BD*( 1) C 4- H 7 ( 38.68%) 0.6220* C 4 s( 23.25%)p 3.30( 76.66%)d 0.00( 0.09%) 0.0000 -0.4821 -0.0032 -0.0013 0.8654 -0.0009 0.1150 0.0105 -0.0645 -0.0149 -0.0065 0.0032 0.0007 -0.0249 0.0146 ( 61.32%) -0.7831* H 7 s(100.00%) -1.0000 -0.0017 39. (0.00563) BD*( 1) C 8- H 9 ( 38.40%) 0.6197* C 8 s( 23.64%)p 3.23( 76.28%)d 0.00( 0.09%) 0.0000 -0.4862 -0.0005 -0.0011 -0.3723 0.0055 0.7886 -0.0005 -0.0436 0.0153 0.0198 -0.0014 0.0026 0.0161 0.0145 ( 61.60%) -0.7848* H 9 s(100.00%) -1.0000 -0.0007 40. (0.00883) BD*( 1) C 8- H 10 ( 38.68%) 0.6220* C 8 s( 23.25%)p 3.30( 76.66%)d 0.00( 0.09%) 0.0000 -0.4821 -0.0032 -0.0013 0.8654 -0.0009 0.1150 0.0105 0.0645 0.0149 -0.0065 -0.0032 -0.0007 -0.0249 0.0146 ( 61.32%) -0.7831* H 10 s(100.00%) -1.0000 -0.0017 41. (0.00610) BD*( 1) C 8- H 11 ( 38.42%) 0.6198* C 8 s( 24.04%)p 3.16( 75.87%)d 0.00( 0.09%) 0.0000 -0.4903 0.0005 -0.0009 -0.2752 0.0030 -0.3918 0.0148 0.7275 0.0062 -0.0074 0.0135 0.0191 0.0026 -0.0162 ( 61.58%) -0.7847* H 11 s(100.00%) -1.0000 -0.0003 42. (0.00610) BD*( 1) C 13- H 14 ( 38.42%) 0.6198* C 13 s( 24.04%)p 3.16( 75.87%)d 0.00( 0.09%) 0.0000 -0.4903 0.0005 -0.0009 0.2752 -0.0030 0.3918 -0.0148 -0.7275 -0.0062 -0.0074 0.0135 0.0191 0.0026 -0.0162 ( 61.58%) -0.7847* H 14 s(100.00%) -1.0000 -0.0003 43. (0.00883) BD*( 1) C 13- H 15 ( 38.68%) 0.6220* C 13 s( 23.25%)p 3.30( 76.66%)d 0.00( 0.09%) 0.0000 -0.4821 -0.0032 -0.0013 -0.8654 0.0009 -0.1150 -0.0105 -0.0645 -0.0149 -0.0065 -0.0032 -0.0007 -0.0249 0.0146 ( 61.32%) -0.7831* H 15 s(100.00%) -1.0000 -0.0017 44. (0.00563) BD*( 1) C 13- H 16 ( 38.40%) 0.6197* C 13 s( 23.64%)p 3.23( 76.28%)d 0.00( 0.09%) 0.0000 -0.4862 -0.0005 -0.0011 0.3723 -0.0055 -0.7886 0.0005 0.0436 -0.0153 0.0198 -0.0014 0.0026 0.0161 0.0145 ( 61.60%) -0.7848* H 16 s(100.00%) -1.0000 -0.0007 45. (0.00222) RY ( 1) C 1 s( 1.68%)p51.85( 87.03%)d 6.73( 11.29%) 0.0000 -0.0023 0.1295 0.0016 -0.0029 -0.1160 -0.0177 -0.6799 -0.0106 -0.6278 0.0086 -0.0419 -0.1498 -0.0908 -0.2836 46. (0.00183) RY ( 2) C 1 s( 3.95%)p21.36( 84.49%)d 2.92( 11.55%) 0.0000 -0.0107 0.1986 0.0018 -0.0149 -0.7907 0.0075 0.4030 -0.0024 -0.2388 0.1670 -0.1991 0.0211 0.2076 -0.0665 47. (0.00038) RY ( 3) C 1 s( 68.17%)p 0.30( 20.51%)d 0.17( 11.32%) 0.0000 -0.0059 0.8239 -0.0540 0.0039 0.2875 -0.0045 0.2795 0.0066 -0.2103 -0.1338 0.1329 -0.1438 -0.1752 0.1622 48. (0.00008) RY ( 4) C 1 s( 21.22%)p 3.62( 76.75%)d 0.10( 2.03%) 49. (0.00002) RY ( 5) C 1 s( 1.86%)p 3.98( 7.42%)d48.71( 90.72%) 50. (0.00001) RY ( 6) C 1 s( 1.01%)p 2.67( 2.70%)d95.17( 96.29%) 51. (0.00001) RY ( 7) C 1 s( 3.84%)p 2.34( 8.99%)d22.69( 87.17%) 52. (0.00000) RY ( 8) C 1 s( 3.25%)p 0.36( 1.16%)d29.42( 95.59%) 53. (0.00000) RY ( 9) C 1 s( 38.21%)p 0.14( 5.30%)d 1.48( 56.49%) 54. (0.00000) RY (10) C 1 s( 56.85%)p 0.10( 5.93%)d 0.65( 37.23%) 55. (0.00365) RY ( 1) C 2 s( 8.61%)p 9.52( 82.01%)d 1.09( 9.37%) 0.0000 0.0034 0.2928 -0.0201 0.0290 0.8000 0.0120 0.4233 0.0000 0.0000 0.0295 0.0000 0.0000 0.2505 -0.1735 56. (0.00251) RY ( 2) C 2 s( 0.00%)p 1.00( 92.66%)d 0.08( 7.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9626 0.0000 -0.0307 -0.2691 0.0000 0.0000 57. (0.00134) RY ( 3) C 2 s( 0.21%)p99.99( 84.79%)d70.29( 14.99%) 0.0000 0.0121 0.0342 0.0286 0.0109 0.3792 -0.0009 -0.8391 0.0000 0.0000 0.3019 0.0000 0.0000 0.2128 0.1162 58. (0.00036) RY ( 4) C 2 s( 7.99%)p 0.24( 1.94%)d11.28( 90.08%) 0.0000 -0.0001 0.2772 -0.0553 0.0015 -0.0959 -0.0124 0.1000 0.0000 0.0000 -0.2328 0.0000 0.0000 0.4081 0.8246 59. (0.00028) RY ( 5) C 2 s( 0.00%)p 1.00( 2.50%)d39.03( 97.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 -0.1578 0.0000 0.7438 -0.6495 0.0000 0.0000 60. (0.00023) RY ( 6) C 2 s( 72.11%)p 0.03( 2.26%)d 0.36( 25.63%) 0.0000 0.0028 0.8123 -0.2475 -0.0018 -0.0888 0.0057 -0.1211 0.0000 0.0000 0.0668 0.0000 0.0000 -0.5015 -0.0181 61. (0.00012) RY ( 7) C 2 s( 0.00%)p 1.00( 4.90%)d19.39( 95.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0254 0.2200 0.0000 0.6676 0.7108 0.0000 0.0000 62. (0.00007) RY ( 8) C 2 s( 8.69%)p 1.04( 9.04%)d 9.46( 82.27%) 63. (0.00003) RY ( 9) C 2 s( 49.35%)p 0.28( 13.91%)d 0.74( 36.74%) 64. (0.00000) RY (10) C 2 s( 53.01%)p 0.12( 6.25%)d 0.77( 40.74%) 65. (0.00365) RY ( 1) C 3 s( 8.61%)p 9.52( 82.01%)d 1.09( 9.37%) 0.0000 0.0034 0.2928 -0.0201 -0.0290 -0.8000 -0.0120 -0.4233 0.0000 0.0000 0.0295 0.0000 0.0000 0.2505 -0.1735 66. (0.00251) RY ( 2) C 3 s( 0.00%)p 1.00( 92.66%)d 0.08( 7.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9626 0.0000 0.0307 0.2691 0.0000 0.0000 67. (0.00134) RY ( 3) C 3 s( 0.21%)p99.99( 84.79%)d70.29( 14.99%) 0.0000 0.0121 0.0342 0.0286 -0.0109 -0.3792 0.0009 0.8391 0.0000 0.0000 0.3019 0.0000 0.0000 0.2128 0.1162 68. (0.00036) RY ( 4) C 3 s( 7.99%)p 0.24( 1.94%)d11.28( 90.08%) 0.0000 -0.0001 0.2772 -0.0553 -0.0015 0.0959 0.0124 -0.1000 0.0000 0.0000 -0.2328 0.0000 0.0000 0.4081 0.8246 69. (0.00028) RY ( 5) C 3 s( 0.00%)p 1.00( 2.50%)d39.03( 97.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 0.1578 0.0000 0.7438 -0.6495 0.0000 0.0000 70. (0.00023) RY ( 6) C 3 s( 72.11%)p 0.03( 2.26%)d 0.36( 25.63%) 0.0000 0.0028 0.8123 -0.2475 0.0018 0.0888 -0.0057 0.1211 0.0000 0.0000 0.0668 0.0000 0.0000 -0.5015 -0.0181 71. (0.00012) RY ( 7) C 3 s( 0.00%)p 1.00( 4.90%)d19.39( 95.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0254 -0.2200 0.0000 0.6676 0.7108 0.0000 0.0000 72. (0.00007) RY ( 8) C 3 s( 8.69%)p 1.04( 9.04%)d 9.46( 82.27%) 73. (0.00003) RY ( 9) C 3 s( 49.35%)p 0.28( 13.91%)d 0.74( 36.74%) 74. (0.00000) RY (10) C 3 s( 53.01%)p 0.12( 6.25%)d 0.77( 40.74%) 75. (0.00222) RY ( 1) C 4 s( 1.68%)p51.85( 87.03%)d 6.73( 11.29%) 0.0000 -0.0023 0.1295 0.0016 0.0029 0.1160 0.0177 0.6799 0.0106 0.6278 0.0086 -0.0419 -0.1498 -0.0908 -0.2836 76. (0.00183) RY ( 2) C 4 s( 3.95%)p21.36( 84.49%)d 2.92( 11.55%) 0.0000 -0.0107 0.1986 0.0018 0.0149 0.7907 -0.0075 -0.4030 0.0024 0.2388 0.1670 -0.1991 0.0211 0.2076 -0.0665 77. (0.00038) RY ( 3) C 4 s( 68.17%)p 0.30( 20.51%)d 0.17( 11.32%) 0.0000 -0.0059 0.8239 -0.0540 -0.0039 -0.2875 0.0045 -0.2795 -0.0066 0.2103 -0.1338 0.1329 -0.1438 -0.1752 0.1622 78. (0.00008) RY ( 4) C 4 s( 21.22%)p 3.62( 76.75%)d 0.10( 2.03%) 79. (0.00002) RY ( 5) C 4 s( 1.86%)p 3.98( 7.42%)d48.71( 90.72%) 80. (0.00001) RY ( 6) C 4 s( 1.01%)p 2.67( 2.70%)d95.17( 96.29%) 81. (0.00001) RY ( 7) C 4 s( 3.84%)p 2.34( 8.99%)d22.69( 87.17%) 82. (0.00000) RY ( 8) C 4 s( 3.25%)p 0.36( 1.16%)d29.42( 95.59%) 83. (0.00000) RY ( 9) C 4 s( 38.21%)p 0.14( 5.30%)d 1.48( 56.49%) 84. (0.00000) RY (10) C 4 s( 56.85%)p 0.10( 5.93%)d 0.65( 37.23%) 85. (0.00091) RY ( 1) H 5 s(100.00%) -0.0007 1.0000 86. (0.00068) RY ( 1) H 6 s(100.00%) -0.0003 1.0000 87. (0.00125) RY ( 1) H 7 s(100.00%) -0.0017 1.0000 88. (0.00222) RY ( 1) C 8 s( 1.68%)p51.85( 87.03%)d 6.73( 11.29%) 0.0000 -0.0023 0.1295 0.0016 0.0029 0.1160 0.0177 0.6799 -0.0106 -0.6278 0.0086 0.0419 0.1498 -0.0908 -0.2836 89. (0.00183) RY ( 2) C 8 s( 3.95%)p21.36( 84.49%)d 2.92( 11.55%) 0.0000 -0.0107 0.1986 0.0018 0.0149 0.7907 -0.0075 -0.4030 -0.0024 -0.2388 0.1670 0.1991 -0.0211 0.2076 -0.0665 90. (0.00038) RY ( 3) C 8 s( 68.17%)p 0.30( 20.51%)d 0.17( 11.32%) 0.0000 -0.0059 0.8239 -0.0540 -0.0039 -0.2875 0.0045 -0.2795 0.0066 -0.2103 -0.1338 -0.1329 0.1438 -0.1752 0.1622 91. (0.00008) RY ( 4) C 8 s( 21.22%)p 3.62( 76.75%)d 0.10( 2.03%) 92. (0.00002) RY ( 5) C 8 s( 1.86%)p 3.98( 7.42%)d48.71( 90.72%) 93. (0.00001) RY ( 6) C 8 s( 1.01%)p 2.67( 2.70%)d95.17( 96.29%) 94. (0.00001) RY ( 7) C 8 s( 3.84%)p 2.34( 8.99%)d22.69( 87.17%) 95. (0.00000) RY ( 8) C 8 s( 3.25%)p 0.36( 1.16%)d29.42( 95.59%) 96. (0.00000) RY ( 9) C 8 s( 38.21%)p 0.14( 5.30%)d 1.48( 56.49%) 97. (0.00000) RY (10) C 8 s( 56.85%)p 0.10( 5.93%)d 0.65( 37.23%) 98. (0.00091) RY ( 1) H 9 s(100.00%) -0.0007 1.0000 99. (0.00125) RY ( 1) H 10 s(100.00%) -0.0017 1.0000 100. (0.00068) RY ( 1) H 11 s(100.00%) -0.0003 1.0000 101. (0.00239) RY ( 1) H 12 s(100.00%) -0.0044 1.0000 102. (0.00222) RY ( 1) C 13 s( 1.68%)p51.85( 87.03%)d 6.73( 11.29%) 0.0000 -0.0023 0.1295 0.0016 -0.0029 -0.1160 -0.0177 -0.6799 0.0106 0.6278 0.0086 0.0419 0.1498 -0.0908 -0.2836 103. (0.00183) RY ( 2) C 13 s( 3.95%)p21.36( 84.49%)d 2.92( 11.55%) 0.0000 -0.0107 0.1986 0.0018 -0.0149 -0.7907 0.0075 0.4030 0.0024 0.2388 0.1670 0.1991 -0.0211 0.2076 -0.0665 104. (0.00038) RY ( 3) C 13 s( 68.17%)p 0.30( 20.51%)d 0.17( 11.32%) 0.0000 -0.0059 0.8239 -0.0540 0.0039 0.2875 -0.0045 0.2795 -0.0066 0.2103 -0.1338 -0.1329 0.1438 -0.1752 0.1622 105. (0.00008) RY ( 4) C 13 s( 21.22%)p 3.62( 76.75%)d 0.10( 2.03%) 106. (0.00002) RY ( 5) C 13 s( 1.86%)p 3.98( 7.42%)d48.71( 90.72%) 107. (0.00001) RY ( 6) C 13 s( 1.01%)p 2.67( 2.70%)d95.17( 96.29%) 108. (0.00001) RY ( 7) C 13 s( 3.84%)p 2.34( 8.99%)d22.69( 87.17%) 109. (0.00000) RY ( 8) C 13 s( 3.25%)p 0.36( 1.16%)d29.42( 95.59%) 110. (0.00000) RY ( 9) C 13 s( 38.21%)p 0.14( 5.30%)d 1.48( 56.49%) 111. (0.00000) RY (10) C 13 s( 56.85%)p 0.10( 5.93%)d 0.65( 37.23%) 112. (0.00068) RY ( 1) H 14 s(100.00%) -0.0003 1.0000 113. (0.00125) RY ( 1) H 15 s(100.00%) -0.0017 1.0000 114. (0.00091) RY ( 1) H 16 s(100.00%) -0.0007 1.0000 115. (0.00239) RY ( 1) H 17 s(100.00%) -0.0044 1.0000 116. (0.00091) RY ( 1) H 18 s(100.00%) -0.0007 1.0000 117. (0.00125) RY ( 1) H 19 s(100.00%) -0.0017 1.0000 118. (0.00068) RY ( 1) H 20 s(100.00%) -0.0003 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== None exceeding thresholds SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 7. BD ( 1) C 1- C 2 29. BD*( 1) C 1- H 20 0.50 0.96 0.020 7. BD ( 1) C 1- C 2 30. BD*( 1) C 2- C 3 0.52 0.88 0.019 7. BD ( 1) C 1- C 2 33. BD*( 1) C 3- C 4 1.98 0.89 0.037 7. BD ( 1) C 1- C 2 42. BD*( 1) C 13- H 14 1.70 0.96 0.036 7. BD ( 1) C 1- C 2 65. RY ( 1) C 3 0.52 1.67 0.026 7. BD ( 1) C 1- C 2 66. RY ( 2) C 3 0.75 1.45 0.030 7. BD ( 1) C 1- C 2 102. RY ( 1) C 13 1.03 1.44 0.034 8. BD ( 1) C 1- H 18 30. BD*( 1) C 2- C 3 2.96 0.84 0.045 9. BD ( 1) C 1- H 19 32. BD*( 1) C 2- H 17 2.35 0.91 0.041 10. BD ( 1) C 1- H 20 31. BD*( 1) C 2- C 13 2.50 0.85 0.041 11. BD ( 1) C 2- C 3 27. BD*( 1) C 1- H 18 1.28 0.95 0.031 11. BD ( 1) C 2- C 3 36. BD*( 1) C 4- H 5 1.28 0.95 0.031 11. BD ( 1) C 2- C 3 39. BD*( 1) C 8- H 9 1.28 0.95 0.031 11. BD ( 1) C 2- C 3 44. BD*( 1) C 13- H 16 1.28 0.95 0.031 11. BD ( 1) C 2- C 3 46. RY ( 2) C 1 0.64 1.44 0.027 11. BD ( 1) C 2- C 3 76. RY ( 2) C 4 0.64 1.44 0.027 11. BD ( 1) C 2- C 3 89. RY ( 2) C 8 0.64 1.44 0.027 11. BD ( 1) C 2- C 3 103. RY ( 2) C 13 0.64 1.44 0.027 12. BD ( 1) C 2- C 13 29. BD*( 1) C 1- H 20 1.70 0.96 0.036 12. BD ( 1) C 2- C 13 30. BD*( 1) C 2- C 3 0.52 0.88 0.019 12. BD ( 1) C 2- C 13 34. BD*( 1) C 3- C 8 1.98 0.89 0.037 12. BD ( 1) C 2- C 13 42. BD*( 1) C 13- H 14 0.50 0.96 0.020 12. BD ( 1) C 2- C 13 45. RY ( 1) C 1 1.03 1.44 0.034 12. BD ( 1) C 2- C 13 65. RY ( 1) C 3 0.52 1.67 0.026 12. BD ( 1) C 2- C 13 66. RY ( 2) C 3 0.75 1.45 0.030 13. BD ( 1) C 2- H 17 28. BD*( 1) C 1- H 19 2.72 0.89 0.044 13. BD ( 1) C 2- H 17 35. BD*( 1) C 3- H 12 2.48 0.90 0.042 13. BD ( 1) C 2- H 17 43. BD*( 1) C 13- H 15 2.72 0.89 0.044 13. BD ( 1) C 2- H 17 65. RY ( 1) C 3 0.51 1.61 0.026 14. BD ( 1) C 3- C 4 26. BD*( 1) C 1- C 2 1.98 0.89 0.037 14. BD ( 1) C 3- C 4 30. BD*( 1) C 2- C 3 0.52 0.88 0.019 14. BD ( 1) C 3- C 4 37. BD*( 1) C 4- H 6 0.50 0.96 0.020 14. BD ( 1) C 3- C 4 41. BD*( 1) C 8- H 11 1.70 0.96 0.036 14. BD ( 1) C 3- C 4 55. RY ( 1) C 2 0.52 1.67 0.026 14. BD ( 1) C 3- C 4 56. RY ( 2) C 2 0.75 1.45 0.030 14. BD ( 1) C 3- C 4 88. RY ( 1) C 8 1.03 1.44 0.034 15. BD ( 1) C 3- C 8 30. BD*( 1) C 2- C 3 0.52 0.88 0.019 15. BD ( 1) C 3- C 8 31. BD*( 1) C 2- C 13 1.98 0.89 0.037 15. BD ( 1) C 3- C 8 37. BD*( 1) C 4- H 6 1.70 0.96 0.036 15. BD ( 1) C 3- C 8 41. BD*( 1) C 8- H 11 0.50 0.96 0.020 15. BD ( 1) C 3- C 8 55. RY ( 1) C 2 0.52 1.67 0.026 15. BD ( 1) C 3- C 8 56. RY ( 2) C 2 0.75 1.45 0.030 15. BD ( 1) C 3- C 8 75. RY ( 1) C 4 1.03 1.44 0.034 16. BD ( 1) C 3- H 12 32. BD*( 1) C 2- H 17 2.48 0.90 0.042 16. BD ( 1) C 3- H 12 38. BD*( 1) C 4- H 7 2.72 0.89 0.044 16. BD ( 1) C 3- H 12 40. BD*( 1) C 8- H 10 2.72 0.89 0.044 16. BD ( 1) C 3- H 12 55. RY ( 1) C 2 0.51 1.61 0.026 17. BD ( 1) C 4- H 5 30. BD*( 1) C 2- C 3 2.96 0.84 0.045 18. BD ( 1) C 4- H 6 34. BD*( 1) C 3- C 8 2.50 0.85 0.041 19. BD ( 1) C 4- H 7 35. BD*( 1) C 3- H 12 2.35 0.91 0.041 20. BD ( 1) C 8- H 9 30. BD*( 1) C 2- C 3 2.96 0.84 0.045 21. BD ( 1) C 8- H 10 35. BD*( 1) C 3- H 12 2.35 0.91 0.041 22. BD ( 1) C 8- H 11 33. BD*( 1) C 3- C 4 2.50 0.85 0.041 23. BD ( 1) C 13- H 14 26. BD*( 1) C 1- C 2 2.50 0.85 0.041 24. BD ( 1) C 13- H 15 32. BD*( 1) C 2- H 17 2.35 0.91 0.041 25. BD ( 1) C 13- H 16 30. BD*( 1) C 2- C 3 2.96 0.84 0.045 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H14) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.16765 2. CR ( 1) C 2 2.00000 -10.18280 3. CR ( 1) C 3 2.00000 -10.18280 4. CR ( 1) C 4 2.00000 -10.16765 5. CR ( 1) C 8 2.00000 -10.16765 6. CR ( 1) C 13 2.00000 -10.16765 7. BD ( 1) C 1- C 2 1.98452 -0.49415 33(v),42(v),102(v),66(v) 30(g),65(v),29(g) 8. BD ( 1) C 1- H 18 1.99018 -0.45314 30(v) 9. BD ( 1) C 1- H 19 1.99102 -0.45290 32(v) 10. BD ( 1) C 1- H 20 1.99049 -0.45526 31(v) 11. BD ( 1) C 2- C 3 1.97451 -0.48677 27(v),36(v),39(v),44(v) 46(v),76(v),89(v),103(v) 12. BD ( 1) C 2- C 13 1.98452 -0.49415 34(v),29(v),45(v),66(v) 30(g),65(v),42(g) 13. BD ( 1) C 2- H 17 1.97156 -0.44052 28(v),43(v),35(v),65(v) 14. BD ( 1) C 3- C 4 1.98452 -0.49415 26(v),41(v),88(v),56(v) 30(g),55(v),37(g) 15. BD ( 1) C 3- C 8 1.98452 -0.49415 31(v),37(v),75(v),56(v) 30(g),55(v),41(g) 16. BD ( 1) C 3- H 12 1.97156 -0.44052 38(v),40(v),32(v),55(v) 17. BD ( 1) C 4- H 5 1.99018 -0.45314 30(v) 18. BD ( 1) C 4- H 6 1.99049 -0.45526 34(v) 19. BD ( 1) C 4- H 7 1.99102 -0.45290 35(v) 20. BD ( 1) C 8- H 9 1.99018 -0.45314 30(v) 21. BD ( 1) C 8- H 10 1.99102 -0.45290 35(v) 22. BD ( 1) C 8- H 11 1.99049 -0.45526 33(v) 23. BD ( 1) C 13- H 14 1.99049 -0.45526 26(v) 24. BD ( 1) C 13- H 15 1.99102 -0.45290 32(v) 25. BD ( 1) C 13- H 16 1.99018 -0.45314 30(v) ------ non-Lewis ---------------------------------- 26. BD*( 1) C 1- C 2 0.01308 0.39290 27. BD*( 1) C 1- H 18 0.00563 0.46261 28. BD*( 1) C 1- H 19 0.00883 0.45435 29. BD*( 1) C 1- H 20 0.00610 0.46891 30. BD*( 1) C 2- C 3 0.02921 0.38697 31. BD*( 1) C 2- C 13 0.01308 0.39290 32. BD*( 1) C 2- H 17 0.02112 0.45731 33. BD*( 1) C 3- C 4 0.01308 0.39290 34. BD*( 1) C 3- C 8 0.01308 0.39290 35. BD*( 1) C 3- H 12 0.02112 0.45731 36. BD*( 1) C 4- H 5 0.00563 0.46261 37. BD*( 1) C 4- H 6 0.00610 0.46891 38. BD*( 1) C 4- H 7 0.00883 0.45435 39. BD*( 1) C 8- H 9 0.00563 0.46261 40. BD*( 1) C 8- H 10 0.00883 0.45435 41. BD*( 1) C 8- H 11 0.00610 0.46891 42. BD*( 1) C 13- H 14 0.00610 0.46891 43. BD*( 1) C 13- H 15 0.00883 0.45435 44. BD*( 1) C 13- H 16 0.00563 0.46261 45. RY ( 1) C 1 0.00222 0.94761 46. RY ( 2) C 1 0.00183 0.95033 47. RY ( 3) C 1 0.00038 1.38605 48. RY ( 4) C 1 0.00008 0.93236 49. RY ( 5) C 1 0.00002 1.81889 50. RY ( 6) C 1 0.00001 1.94518 51. RY ( 7) C 1 0.00001 1.88168 52. RY ( 8) C 1 0.00000 2.11717 53. RY ( 9) C 1 0.00000 2.82631 54. RY (10) C 1 0.00000 3.09120 55. RY ( 1) C 2 0.00365 1.17096 56. RY ( 2) C 2 0.00251 0.95745 57. RY ( 3) C 2 0.00134 1.01287 58. RY ( 4) C 2 0.00036 2.01404 59. RY ( 5) C 2 0.00028 1.94438 60. RY ( 6) C 2 0.00023 2.08810 61. RY ( 7) C 2 0.00012 2.14861 62. RY ( 8) C 2 0.00007 2.08594 63. RY ( 9) C 2 0.00003 2.34339 64. RY (10) C 2 0.00000 3.27175 65. RY ( 1) C 3 0.00365 1.17096 66. RY ( 2) C 3 0.00251 0.95745 67. RY ( 3) C 3 0.00134 1.01287 68. RY ( 4) C 3 0.00036 2.01404 69. RY ( 5) C 3 0.00028 1.94438 70. RY ( 6) C 3 0.00023 2.08810 71. RY ( 7) C 3 0.00012 2.14861 72. RY ( 8) C 3 0.00007 2.08594 73. RY ( 9) C 3 0.00003 2.34339 74. RY (10) C 3 0.00000 3.27175 75. RY ( 1) C 4 0.00222 0.94761 76. RY ( 2) C 4 0.00183 0.95033 77. RY ( 3) C 4 0.00038 1.38605 78. RY ( 4) C 4 0.00008 0.93236 79. RY ( 5) C 4 0.00002 1.81889 80. RY ( 6) C 4 0.00001 1.94518 81. RY ( 7) C 4 0.00001 1.88168 82. RY ( 8) C 4 0.00000 2.11717 83. RY ( 9) C 4 0.00000 2.82631 84. RY (10) C 4 0.00000 3.09120 85. RY ( 1) H 5 0.00091 0.67994 86. RY ( 1) H 6 0.00068 0.71663 87. RY ( 1) H 7 0.00125 0.68493 88. RY ( 1) C 8 0.00222 0.94761 89. RY ( 2) C 8 0.00183 0.95033 90. RY ( 3) C 8 0.00038 1.38605 91. RY ( 4) C 8 0.00008 0.93236 92. RY ( 5) C 8 0.00002 1.81889 93. RY ( 6) C 8 0.00001 1.94518 94. RY ( 7) C 8 0.00001 1.88168 95. RY ( 8) C 8 0.00000 2.11717 96. RY ( 9) C 8 0.00000 2.82631 97. RY (10) C 8 0.00000 3.09120 98. RY ( 1) H 9 0.00091 0.67994 99. RY ( 1) H 10 0.00125 0.68493 100. RY ( 1) H 11 0.00068 0.71663 101. RY ( 1) H 12 0.00239 0.68869 102. RY ( 1) C 13 0.00222 0.94761 103. RY ( 2) C 13 0.00183 0.95033 104. RY ( 3) C 13 0.00038 1.38605 105. RY ( 4) C 13 0.00008 0.93236 106. RY ( 5) C 13 0.00002 1.81889 107. RY ( 6) C 13 0.00001 1.94518 108. RY ( 7) C 13 0.00001 1.88168 109. RY ( 8) C 13 0.00000 2.11717 110. RY ( 9) C 13 0.00000 2.82631 111. RY (10) C 13 0.00000 3.09120 112. RY ( 1) H 14 0.00068 0.71663 113. RY ( 1) H 15 0.00125 0.68493 114. RY ( 1) H 16 0.00091 0.67994 115. RY ( 1) H 17 0.00239 0.68869 116. RY ( 1) H 18 0.00091 0.67994 117. RY ( 1) H 19 0.00125 0.68493 118. RY ( 1) H 20 0.00068 0.71663 ------------------------------- Total Lewis 49.74251 ( 99.4850%) Valence non-Lewis 0.20599 ( 0.4120%) Rydberg non-Lewis 0.05150 ( 0.1030%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 13 S 2 17 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 S 13 14 S 13 15 S 13 16 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3032195 words of 99945670 available 11 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 11 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.25749, f(w)=0.84643 converged after 20 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.25749 0.00793 0.84643 0.89872 0.89872 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 1 3. C 0 1 0 1 0 0 0 1 0 0 0 1 0 0 0 0 0 4. C 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 5. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 8. C 0 0 1 0 0 0 0 0 1 1 1 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 12. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13. C 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0 14. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 17. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 ---- --- --- --- 1. C 1 1 1 2. C 0 0 0 3. C 0 0 0 4. C 0 0 0 5. H 0 0 0 6. H 0 0 0 7. H 0 0 0 8. C 0 0 0 9. H 0 0 0 10. H 0 0 0 11. H 0 0 0 12. H 0 0 0 13. C 0 0 0 14. H 0 0 0 15. H 0 0 0 16. H 0 0 0 17. H 0 0 0 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 88.52 2 0.51 C 1- C 2, ( C 1- H 19), ( C 2- H 17), H 19 3 0.51 C 2- C 13, ( C 2- H 17), ( C 13- H 15), H 15 4 0.51 C 3- C 4, ( C 3- H 12), ( C 4- H 7), H 7 5 0.51 C 3- C 8, ( C 3- H 12), ( C 8- H 10), H 10 6 0.40 C 1- C 2, ( C 1- H 20), ( C 2- C 13), C 13 7 0.40 C 3- C 4, ( C 3- C 8), ( C 4- H 6), C 8 8 0.40 ( C 3- C 4), C 3- C 8, ( C 8- H 11), C 4 9 0.40 ( C 1- C 2), C 2- C 13, ( C 13- H 14), C 1 10 0.39 C 1- C 2, ( C 1- H 18), ( C 2- C 3), C 3 11 0.39 ( C 2- C 3), C 3- C 4, ( C 4- H 5), C 2 12 0.39 ( C 2- C 3), C 3- C 8, ( C 8- H 9), C 2 13 0.39 ( C 2- C 3), C 2- C 13, ( C 13- H 16), C 3 14 0.39 C 1- C 2, ( C 1- H 19), ( C 2- H 17), H 17 15 0.39 C 3- C 4, ( C 3- H 12), ( C 4- H 7), H 12 16 0.39 C 3- C 8, ( C 3- H 12), ( C 8- H 10), H 12 17 0.39 C 2- C 13, ( C 2- H 17), ( C 13- H 15), H 17 18 0.38 ( C 1- C 2), C 2- C 13, ( C 13- H 14), H 14 19 0.38 C 1- C 2, ( C 1- H 20), ( C 2- C 13), H 20 20 0.38 ( C 3- C 4), C 3- C 8, ( C 8- H 11), H 11 21 0.38 C 3- C 4, ( C 3- C 8), ( C 4- H 6), H 6 22 0.35 C 2- C 3, ( C 2- H 17), ( C 3- H 12), H 12 23 0.35 C 2- C 3, ( C 2- H 17), ( C 3- H 12), H 17 24 0.32 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 25 0.32 C 2- C 3, ( C 2- C 13), ( C 3- C 8), C 8 26 0.32 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 27 0.32 C 2- C 3, ( C 2- C 13), ( C 3- C 8), C 13 28 0.31 C 1- C 2, ( C 1- H 18), ( C 2- C 3), H 18 29 0.31 ( C 2- C 3), C 3- C 4, ( C 4- H 5), H 5 30 0.31 ( C 2- C 3), C 3- C 8, ( C 8- H 9), H 9 31 0.31 ( C 2- C 3), C 2- C 13, ( C 13- H 16), H 16 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0073 1.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0094 0.0078 0.9919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9766 --- 0.9720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0329 --- 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.9919 0.0078 1.0094 0.0000 0.0000 0.0000 1.0094 0.0000 c 0.0000 0.9720 --- 0.9766 0.0000 0.0000 0.0000 0.9766 0.0000 i 0.0000 0.0198 --- 0.0329 0.0000 0.0000 0.0000 0.0329 0.0000 4. C t 0.0000 0.0000 1.0094 0.0073 0.9930 0.9922 0.9911 0.0000 0.0000 c 0.0000 0.0000 0.9766 --- 0.7627 0.7624 0.7668 0.0000 0.0000 i 0.0000 0.0000 0.0329 --- 0.2303 0.2298 0.2243 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9930 0.0031 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7627 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2303 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9922 0.0000 0.0038 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7624 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2298 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9911 0.0000 0.0000 0.0051 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7668 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2243 0.0000 0.0000 --- 0.0000 0.0000 8. C t 0.0000 0.0000 1.0094 0.0000 0.0000 0.0000 0.0000 0.0073 0.9930 c 0.0000 0.0000 0.9766 0.0000 0.0000 0.0000 0.0000 --- 0.7627 i 0.0000 0.0000 0.0329 0.0000 0.0000 0.0000 0.0000 --- 0.2303 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9930 0.0031 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7627 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2303 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9911 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7668 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2243 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9922 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7624 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2298 0.0000 12. H t 0.0000 0.0000 0.9752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 1.0094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.9752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9930 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9930 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7627 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2303 2. C t 0.0000 0.0000 0.0000 1.0094 0.0000 0.0000 0.0000 0.9752 0.0000 c 0.0000 0.0000 0.0000 0.9766 0.0000 0.0000 0.0000 0.7448 0.0000 i 0.0000 0.0000 0.0000 0.0329 0.0000 0.0000 0.0000 0.2304 0.0000 3. C t 0.0000 0.0000 0.9752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.9911 0.9922 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7668 0.7624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2243 0.2298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0073 0.9922 0.9911 0.9930 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.7624 0.7668 0.7627 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.2298 0.2243 0.2303 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9922 0.0038 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7624 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2298 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9911 0.0000 0.0051 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7668 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2243 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.9930 0.0000 0.0000 0.0031 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7627 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2303 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0031 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 ---- ------ ------ 1. C t 0.9911 0.9922 c 0.7668 0.7624 i 0.2243 0.2298 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0051 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0038 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9857 3.2684 0.7173 2. C 3.9860 3.6700 0.3160 3. C 3.9860 3.6700 0.3160 4. C 3.9857 3.2684 0.7173 5. H 0.9930 0.7627 0.2303 6. H 0.9922 0.7624 0.2298 7. H 0.9911 0.7668 0.2243 8. C 3.9857 3.2684 0.7173 9. H 0.9930 0.7627 0.2303 10. H 0.9911 0.7668 0.2243 11. H 0.9922 0.7624 0.2298 12. H 0.9752 0.7448 0.2304 13. C 3.9857 3.2684 0.7173 14. H 0.9922 0.7624 0.2298 15. H 0.9911 0.7668 0.2243 16. H 0.9930 0.7627 0.2303 17. H 0.9752 0.7448 0.2304 18. H 0.9930 0.7627 0.2303 19. H 0.9911 0.7668 0.2243 20. H 0.9922 0.7624 0.2298 $NRTSTR STR ! Wgt = 88.52% BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 13 S 2 17 S 3 4 S 3 8 S 3 12 S 4 5 S 4 6 S 4 7 S 8 9 S 8 10 S 8 11 S 13 14 S 13 15 S 13 16 END END $END Maximum scratch memory used by NBO was 3180900 words Maximum scratch memory used by G09NBO was 79134 words Read Unf file /scratch/webmo-13362/113995/Gau-9034.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H14 2,3-dimethylbutane NAtoms= 20 NBasis= 118 NBsUse= 118 ICharg= 0 Multip= 1 NE= 50 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 4000 N= 20 0 0 0 0 Recovered energy= -237.082470431 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-9\SP\RB3LYP\6-31G(d)\C6H14\BESSELMAN\25-Apr-2017\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 6H14 2,3-dimethylbutane\\0,1\C\C,1,1.538550894\C,2,1.553356202,1,112.3 710683\C,3,1.538550894,2,112.3710683,1,180.,0\H,4,1.096360638,3,110.63 22958,2,177.7201595,0\H,4,1.094208789,3,112.4857778,2,-62.19426636,0\H ,4,1.098371579,3,110.8825892,2,58.60144755,0\C,3,1.538550894,2,112.371 0683,1,-56.24771904,0\H,8,1.096360638,3,110.6322958,2,-177.7201595,0\H ,8,1.098371579,3,110.8825892,2,-58.60144755,0\H,8,1.094208789,3,112.48 57778,2,62.19426636,0\H,3,1.102382983,2,107.1425655,1,61.87614048,0\C, 2,1.538550894,1,109.2845683,3,125.4544062,0\H,13,1.094208789,2,112.485 7778,1,172.3513275,0\H,13,1.098371579,2,110.8825892,1,-66.85295861,0\H ,13,1.096360638,2,110.6322958,1,52.26575333,0\H,2,1.102382983,1,107.71 93118,3,-117.7826177,0\H,1,1.096360638,2,110.6322958,3,-177.7201595,0\ H,1,1.098371579,2,110.8825892,3,-58.60144755,0\H,1,1.094208789,2,112.4 857778,3,62.19426636,0\\Version=EM64L-G09RevD.01\State=1-AG\HF=-237.08 24704\RMSD=4.150e-09\Dipole=0.,0.,0.\Quadrupole=0.1731493,0.0598311,-0 .2329804,0.3251718,-0.0109195,-0.0492679\PG=C02H [SGH(C2H2),X(C4H12)]\ \@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 0 minutes 8.5 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 25 19:27:08 2017.