Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557176/Gau-11133.inp" -scrdir="/scratch/webmo-13362/557176/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 11134. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------------------------------------------------ C8H122 E,4Z,6E-octa-2,4,6-triene reactive conformer C2 ------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 8 B9 7 A8 6 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 H 5 B13 4 A12 3 D11 0 H 4 B14 5 A13 6 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 3 A15 4 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 1.49975 B2 1.34238 B3 1.46855 B4 1.35232 B5 1.46855 B6 1.34238 B7 1.49975 B8 1.09935 B9 1.09549 B10 1.09897 B11 1.08904 B12 1.09251 B13 1.09114 B14 1.09114 B15 1.09251 B16 1.08904 B17 1.09897 B18 1.09935 B19 1.09549 A1 124.55627 A2 127.95145 A3 131.97747 A4 131.97747 A5 127.95145 A6 124.55627 A7 111.3035 A8 111.66611 A9 111.28917 A10 119.0361 A11 114.36553 A12 115.03882 A13 115.03882 A14 117.47415 A15 119.0361 A16 111.28917 A17 111.3035 A18 111.66611 D1 -176.44225 D2 -32.80403 D3 -6.68053 D4 -32.80403 D5 -176.44225 D6 -120.86104 D7 -0.07608 D8 120.75545 D9 3.24012 D10 152.63261 D11 174.27555 D12 174.27555 D13 -2.02465 D14 3.24012 D15 120.75545 D16 -120.86104 D17 -0.07608 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 1.499748 3 6 0 1.105540 0.000000 2.261164 4 6 0 1.193777 -0.071859 3.725302 5 6 0 0.385995 0.395239 4.704123 6 6 0 -0.806198 1.252007 4.668427 7 6 0 -1.079122 2.251732 3.815178 8 6 0 -2.291478 3.130989 3.894831 9 1 0 -2.891590 3.068039 2.975880 10 1 0 -2.934590 2.857682 4.738520 11 1 0 -2.011335 4.187540 4.008625 12 1 0 -0.382693 2.459331 3.004064 13 1 0 -1.501758 1.091159 5.495418 14 1 0 0.667907 0.099560 5.715897 15 1 0 2.072298 -0.617780 4.072803 16 1 0 2.070102 -0.034245 1.749270 17 1 0 -0.975396 -0.005278 1.984093 18 1 0 -0.523635 -0.879960 -0.399008 19 1 0 -0.525386 0.879213 -0.399402 20 1 0 1.018095 0.001352 -0.404452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499748 0.000000 3 C 2.516959 1.342376 0.000000 4 C 3.912562 2.526531 1.468554 0.000000 5 C 4.736452 3.251650 2.577209 1.352324 0.000000 6 C 4.900173 3.501144 3.319214 2.577209 1.468554 7 C 4.559648 3.405293 3.501144 3.251650 2.526531 8 C 5.497606 4.559648 4.900173 4.736452 3.912562 9 H 5.160428 4.466892 5.089276 5.206805 4.568725 10 H 6.263525 5.221859 5.534102 5.162580 4.134138 11 H 6.135963 5.279719 5.504909 5.338118 4.540095 12 H 3.901175 2.908218 2.969014 3.067958 2.782365 13 H 5.800476 4.405824 4.295233 3.428094 2.161959 14 H 5.755648 4.269885 3.483764 2.066008 1.091140 15 H 4.611269 3.361054 2.144367 1.091140 2.066008 16 H 2.710432 2.085367 1.092515 2.161959 3.428094 17 H 2.210894 1.089044 2.099307 2.782365 3.067958 18 H 1.098968 2.157266 3.241150 4.540095 5.338118 19 H 1.099349 2.157734 3.242152 4.568725 5.206805 20 H 1.095491 2.159281 2.667050 4.134138 5.162580 6 7 8 9 10 6 C 0.000000 7 C 1.342376 0.000000 8 C 2.516959 1.499748 0.000000 9 H 3.242152 2.157734 1.099349 0.000000 10 H 2.667050 2.159281 1.095491 1.775669 0.000000 11 H 3.241150 2.157266 1.098968 1.759174 1.775858 12 H 2.099307 1.089044 2.210894 2.581837 3.111141 13 H 1.092515 2.085367 2.710432 3.491097 2.397187 14 H 2.144367 3.361054 4.611269 5.384197 4.641173 15 H 3.483764 4.269885 5.755648 6.279227 6.131145 16 H 4.295233 4.405824 5.800476 5.978890 6.507365 17 H 2.969014 2.908218 3.901175 3.755093 4.429656 18 H 5.504909 5.279719 6.135963 5.708221 6.795356 19 H 5.089276 4.466892 5.160428 4.667164 6.009730 20 H 5.534102 5.221859 6.263525 6.009730 7.087489 11 12 13 14 15 11 H 0.000000 12 H 2.578435 0.000000 13 H 3.472434 3.054675 0.000000 14 H 5.177326 3.745172 2.395689 0.000000 15 H 6.306448 4.078945 4.209297 2.277421 0.000000 16 H 6.291763 3.715997 5.297013 4.209297 2.395689 17 H 4.769867 2.732387 3.715997 4.078945 3.745172 18 H 6.878956 4.769867 6.291763 6.306448 5.177326 19 H 5.708221 3.755093 5.978890 6.279227 5.384197 20 H 6.795356 4.429656 6.507365 6.131145 4.641173 16 17 18 19 20 16 H 0.000000 17 H 3.054675 0.000000 18 H 3.472434 2.578435 0.000000 19 H 3.491097 2.581837 1.759174 0.000000 20 H 2.397187 3.111141 1.775858 1.775669 0.000000 Stoichiometry C8H12 Framework group C2[X(C8H12)] Deg. of freedom 28 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251255 2.737296 -1.528651 2 6 0 0.080299 1.700752 -0.496715 3 6 0 -0.557184 1.563279 0.676609 4 6 0 -0.251255 0.627747 1.766489 5 6 0 0.251255 -0.627747 1.766489 6 6 0 0.557184 -1.563279 0.676609 7 6 0 -0.080299 -1.700752 -0.496715 8 6 0 0.251255 -2.737296 -1.528651 9 1 0 0.526301 -2.273458 -2.486655 10 1 0 1.083619 -3.374003 -1.209472 11 1 0 -0.612384 -3.384523 -1.735907 12 1 0 -0.901747 -1.026322 -0.734167 13 1 0 1.351216 -2.277894 0.905579 14 1 0 0.461038 -1.041204 2.754229 15 1 0 -0.461038 1.041204 2.754229 16 1 0 -1.351216 2.277894 0.905579 17 1 0 0.901747 1.026322 -0.734167 18 1 0 0.612384 3.384523 -1.735907 19 1 0 -0.526301 2.273458 -2.486655 20 1 0 -1.083619 3.374003 -1.209472 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5158981 1.2367248 0.8681871 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 72 symmetry adapted cartesian basis functions of A symmetry. There are 72 symmetry adapted cartesian basis functions of B symmetry. There are 72 symmetry adapted basis functions of A symmetry. There are 72 symmetry adapted basis functions of B symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 332.3786859829 Hartrees. NAtoms= 20 NActive= 20 NUniq= 10 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= 144 RedAO= T EigKep= 2.07D-03 NBF= 72 72 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 72 72 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=81780939. 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) = -312.020078401 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18456 -10.18381 -10.18361 -10.18361 -10.18092 Alpha occ. eigenvalues -- -10.18092 -10.18080 -10.18080 -0.80958 -0.78359 Alpha occ. eigenvalues -- -0.74905 -0.69780 -0.65944 -0.59264 -0.55456 Alpha occ. eigenvalues -- -0.50756 -0.47459 -0.45108 -0.42278 -0.40904 Alpha occ. eigenvalues -- -0.40836 -0.40549 -0.38922 -0.37328 -0.35224 Alpha occ. eigenvalues -- -0.34236 -0.33102 -0.30427 -0.25965 -0.19729 Alpha virt. eigenvalues -- -0.03278 0.04622 0.09337 0.11423 0.12023 Alpha virt. eigenvalues -- 0.12092 0.13549 0.14462 0.16504 0.17060 Alpha virt. eigenvalues -- 0.17790 0.18626 0.19135 0.19653 0.21042 Alpha virt. eigenvalues -- 0.24642 0.27363 0.32251 0.35249 0.40112 Alpha virt. eigenvalues -- 0.40819 0.45589 0.48084 0.52113 0.54117 Alpha virt. eigenvalues -- 0.54850 0.55652 0.57265 0.57878 0.58833 Alpha virt. eigenvalues -- 0.59689 0.61960 0.64679 0.65905 0.67767 Alpha virt. eigenvalues -- 0.69427 0.72394 0.72643 0.73123 0.74504 Alpha virt. eigenvalues -- 0.77397 0.78177 0.84479 0.86288 0.86623 Alpha virt. eigenvalues -- 0.87440 0.87928 0.89782 0.90831 0.91422 Alpha virt. eigenvalues -- 0.91799 0.92949 0.93852 0.95369 0.96064 Alpha virt. eigenvalues -- 1.00570 1.01786 1.02401 1.09871 1.18040 Alpha virt. eigenvalues -- 1.18778 1.21808 1.30378 1.32433 1.35949 Alpha virt. eigenvalues -- 1.37202 1.40997 1.44024 1.53869 1.54579 Alpha virt. eigenvalues -- 1.61995 1.64429 1.66657 1.73294 1.77474 Alpha virt. eigenvalues -- 1.80419 1.88119 1.89198 1.91491 1.92755 Alpha virt. eigenvalues -- 1.97409 1.98447 2.01040 2.07138 2.08668 Alpha virt. eigenvalues -- 2.11284 2.17157 2.22182 2.23711 2.27085 Alpha virt. eigenvalues -- 2.29779 2.31654 2.33409 2.37659 2.41555 Alpha virt. eigenvalues -- 2.44112 2.44487 2.55126 2.60019 2.64758 Alpha virt. eigenvalues -- 2.68544 2.77346 2.87069 2.94255 2.95335 Alpha virt. eigenvalues -- 3.22943 4.09421 4.12286 4.15865 4.20067 Alpha virt. eigenvalues -- 4.31134 4.37050 4.43462 4.60230 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18456 -10.18381 -10.18361 -10.18361 -10.18092 1 1 C 1S 0.00020 0.00324 0.03350 0.03342 0.68932 2 2S -0.00011 0.00006 0.00151 0.00157 0.03474 3 2PX 0.00001 0.00001 -0.00001 -0.00001 0.00003 4 2PY -0.00000 0.00001 0.00009 0.00014 -0.00003 5 2PZ 0.00002 -0.00001 -0.00014 -0.00014 0.00000 6 3S 0.00097 0.00071 0.00253 0.00189 -0.01229 7 3PX 0.00007 -0.00010 -0.00004 -0.00034 -0.00029 8 3PY -0.00040 -0.00030 -0.00082 -0.00069 0.00064 9 3PZ 0.00024 0.00033 0.00134 0.00119 -0.00050 10 4XX -0.00004 -0.00008 -0.00040 -0.00041 -0.00633 11 4YY -0.00001 -0.00006 -0.00052 -0.00052 -0.00636 12 4ZZ -0.00001 -0.00004 -0.00048 -0.00045 -0.00636 13 4XY -0.00001 0.00001 0.00009 0.00011 0.00001 14 4XZ 0.00000 -0.00002 -0.00005 -0.00007 -0.00001 15 4YZ -0.00003 -0.00000 0.00014 0.00016 0.00003 16 2 C 1S 0.01126 0.07585 0.69339 0.68935 -0.01358 17 2S 0.00053 0.00371 0.03451 0.03426 -0.00076 18 2PX -0.00006 -0.00006 -0.00004 -0.00011 0.00002 19 2PY 0.00004 0.00002 0.00012 0.00005 -0.00012 20 2PZ -0.00008 -0.00009 -0.00008 -0.00005 0.00015 21 3S -0.00042 -0.00191 -0.01075 -0.01048 0.00231 22 3PX 0.00000 0.00037 0.00084 0.00173 -0.00007 23 3PY -0.00033 -0.00001 -0.00097 -0.00079 0.00137 24 3PZ 0.00083 0.00005 0.00006 -0.00091 -0.00192 25 4XX -0.00007 -0.00071 -0.00652 -0.00654 0.00005 26 4YY -0.00014 -0.00074 -0.00657 -0.00653 -0.00004 27 4ZZ -0.00005 -0.00068 -0.00638 -0.00639 -0.00006 28 4XY -0.00002 -0.00004 -0.00003 -0.00004 0.00001 29 4XZ -0.00009 -0.00007 -0.00015 -0.00009 -0.00004 30 4YZ 0.00003 0.00001 -0.00006 -0.00007 0.00012 31 3 C 1S 0.03129 0.04875 0.10303 0.09837 -0.13254 32 2S 0.00140 0.00217 0.00481 0.00451 -0.00671 33 2PX -0.00009 -0.00006 -0.00014 -0.00012 0.00001 34 2PY 0.00019 0.00012 -0.00008 -0.00006 -0.00001 35 2PZ -0.00016 -0.00009 0.00026 0.00027 0.00003 36 3S 0.00153 0.00393 0.00162 0.00200 0.00247 37 3PX 0.00010 0.00081 0.00036 0.00049 0.00041 38 3PY -0.00077 -0.00166 0.00094 0.00112 -0.00004 39 3PZ 0.00096 0.00042 -0.00170 -0.00275 -0.00061 40 4XX -0.00041 -0.00057 -0.00109 -0.00108 0.00124 41 4YY -0.00047 -0.00067 -0.00108 -0.00104 0.00120 42 4ZZ -0.00062 -0.00087 -0.00112 -0.00102 0.00121 43 4XY 0.00002 0.00002 0.00003 0.00002 -0.00003 44 4XZ -0.00002 -0.00005 0.00005 0.00002 -0.00004 45 4YZ 0.00014 0.00013 0.00000 -0.00000 0.00003 46 4 C 1S 0.70104 0.69636 -0.01578 -0.08224 0.00593 47 2S 0.03441 0.03506 -0.00086 -0.00421 0.00026 48 2PX -0.00012 0.00011 0.00001 -0.00002 0.00000 49 2PY 0.00030 -0.00027 -0.00003 -0.00001 0.00004 50 2PZ -0.00006 -0.00013 0.00003 0.00005 -0.00001 51 3S -0.00682 -0.01516 0.00106 0.00206 -0.00013 52 3PX 0.00033 -0.00100 -0.00019 -0.00040 -0.00010 53 3PY -0.00094 0.00222 0.00032 0.00099 -0.00001 54 3PZ 0.00028 0.00238 -0.00030 -0.00089 -0.00001 55 4XX -0.00684 -0.00648 0.00013 0.00074 -0.00007 56 4YY -0.00664 -0.00610 0.00012 0.00064 -0.00003 57 4ZZ -0.00675 -0.00639 0.00016 0.00077 -0.00003 58 4XY -0.00009 -0.00022 -0.00000 0.00004 -0.00003 59 4XZ 0.00000 0.00005 -0.00001 -0.00002 0.00001 60 4YZ -0.00003 -0.00012 -0.00001 0.00001 -0.00005 61 5 C 1S 0.70104 -0.69636 -0.01578 0.08224 0.00593 62 2S 0.03441 -0.03506 -0.00086 0.00421 0.00026 63 2PX 0.00012 0.00011 -0.00001 -0.00002 -0.00000 64 2PY -0.00030 -0.00027 0.00003 -0.00001 -0.00004 65 2PZ -0.00006 0.00013 0.00003 -0.00005 -0.00001 66 3S -0.00682 0.01516 0.00106 -0.00206 -0.00013 67 3PX -0.00033 -0.00100 0.00019 -0.00040 0.00010 68 3PY 0.00094 0.00222 -0.00032 0.00099 0.00001 69 3PZ 0.00028 -0.00238 -0.00030 0.00089 -0.00001 70 4XX -0.00684 0.00648 0.00013 -0.00074 -0.00007 71 4YY -0.00664 0.00610 0.00012 -0.00064 -0.00003 72 4ZZ -0.00675 0.00639 0.00016 -0.00077 -0.00003 73 4XY -0.00009 0.00022 -0.00000 -0.00004 -0.00003 74 4XZ -0.00000 0.00005 0.00001 -0.00002 -0.00001 75 4YZ 0.00003 -0.00012 0.00001 0.00001 0.00005 76 6 C 1S 0.03129 -0.04875 0.10303 -0.09837 -0.13254 77 2S 0.00140 -0.00217 0.00481 -0.00451 -0.00671 78 2PX 0.00009 -0.00006 0.00014 -0.00012 -0.00001 79 2PY -0.00019 0.00012 0.00008 -0.00006 0.00001 80 2PZ -0.00016 0.00009 0.00026 -0.00027 0.00003 81 3S 0.00153 -0.00393 0.00162 -0.00200 0.00247 82 3PX -0.00010 0.00081 -0.00036 0.00049 -0.00041 83 3PY 0.00077 -0.00166 -0.00094 0.00112 0.00004 84 3PZ 0.00096 -0.00042 -0.00170 0.00275 -0.00061 85 4XX -0.00041 0.00057 -0.00109 0.00108 0.00124 86 4YY -0.00047 0.00067 -0.00108 0.00104 0.00120 87 4ZZ -0.00062 0.00087 -0.00112 0.00102 0.00121 88 4XY 0.00002 -0.00002 0.00003 -0.00002 -0.00003 89 4XZ 0.00002 -0.00005 -0.00005 0.00002 0.00004 90 4YZ -0.00014 0.00013 -0.00000 -0.00000 -0.00003 91 7 C 1S 0.01126 -0.07585 0.69339 -0.68935 -0.01358 92 2S 0.00053 -0.00371 0.03451 -0.03426 -0.00076 93 2PX 0.00006 -0.00006 0.00004 -0.00011 -0.00002 94 2PY -0.00004 0.00002 -0.00012 0.00005 0.00012 95 2PZ -0.00008 0.00009 -0.00008 0.00005 0.00015 96 3S -0.00042 0.00191 -0.01075 0.01048 0.00231 97 3PX -0.00000 0.00037 -0.00084 0.00173 0.00007 98 3PY 0.00033 -0.00001 0.00097 -0.00079 -0.00137 99 3PZ 0.00083 -0.00005 0.00006 0.00091 -0.00192 100 4XX -0.00007 0.00071 -0.00652 0.00654 0.00005 101 4YY -0.00014 0.00074 -0.00657 0.00653 -0.00004 102 4ZZ -0.00005 0.00068 -0.00638 0.00639 -0.00006 103 4XY -0.00002 0.00004 -0.00003 0.00004 0.00001 104 4XZ 0.00009 -0.00007 0.00015 -0.00009 0.00004 105 4YZ -0.00003 0.00001 0.00006 -0.00007 -0.00012 106 8 C 1S 0.00020 -0.00324 0.03350 -0.03342 0.68932 107 2S -0.00011 -0.00006 0.00151 -0.00157 0.03474 108 2PX -0.00001 0.00001 0.00001 -0.00001 -0.00003 109 2PY 0.00000 0.00001 -0.00009 0.00014 0.00003 110 2PZ 0.00002 0.00001 -0.00014 0.00014 0.00000 111 3S 0.00097 -0.00071 0.00253 -0.00189 -0.01229 112 3PX -0.00007 -0.00010 0.00004 -0.00034 0.00029 113 3PY 0.00040 -0.00030 0.00082 -0.00069 -0.00064 114 3PZ 0.00024 -0.00033 0.00134 -0.00119 -0.00050 115 4XX -0.00004 0.00008 -0.00040 0.00041 -0.00633 116 4YY -0.00001 0.00006 -0.00052 0.00052 -0.00636 117 4ZZ -0.00001 0.00004 -0.00048 0.00045 -0.00636 118 4XY -0.00001 -0.00001 0.00009 -0.00011 0.00001 119 4XZ -0.00000 -0.00002 0.00005 -0.00007 0.00001 120 4YZ 0.00003 -0.00000 -0.00014 0.00016 -0.00003 121 9 H 1S -0.00005 0.00004 -0.00011 0.00013 -0.00001 122 2S -0.00006 -0.00003 0.00036 -0.00038 0.00190 123 10 H 1S -0.00003 0.00005 -0.00011 0.00009 -0.00003 124 2S 0.00002 0.00001 -0.00024 0.00030 0.00183 125 11 H 1S -0.00002 0.00001 -0.00013 0.00009 -0.00002 126 2S 0.00000 -0.00007 0.00036 -0.00047 0.00191 127 12 H 1S -0.00010 0.00002 -0.00038 0.00013 -0.00002 128 2S 0.00024 -0.00010 0.00177 -0.00041 -0.00015 129 13 H 1S -0.00006 0.00007 -0.00012 0.00011 0.00002 130 2S 0.00014 -0.00030 -0.00003 -0.00002 -0.00024 131 14 H 1S -0.00022 0.00025 -0.00002 -0.00001 -0.00000 132 2S 0.00146 -0.00084 0.00003 0.00009 0.00005 133 15 H 1S -0.00022 -0.00025 -0.00002 0.00001 -0.00000 134 2S 0.00146 0.00084 0.00003 -0.00009 0.00005 135 16 H 1S -0.00006 -0.00007 -0.00012 -0.00011 0.00002 136 2S 0.00014 0.00030 -0.00003 0.00002 -0.00024 137 17 H 1S -0.00010 -0.00002 -0.00038 -0.00013 -0.00002 138 2S 0.00024 0.00010 0.00177 0.00041 -0.00015 139 18 H 1S -0.00002 -0.00001 -0.00013 -0.00009 -0.00002 140 2S 0.00000 0.00007 0.00036 0.00047 0.00191 141 19 H 1S -0.00005 -0.00004 -0.00011 -0.00013 -0.00001 142 2S -0.00006 0.00003 0.00036 0.00038 0.00190 143 20 H 1S -0.00003 -0.00005 -0.00011 -0.00009 -0.00003 144 2S 0.00002 -0.00001 -0.00024 -0.00030 0.00183 6 7 8 9 10 O O O O O Eigenvalues -- -10.18092 -10.18080 -10.18080 -0.80958 -0.78359 1 1 C 1S 0.69062 0.12905 0.12188 -0.04154 -0.07567 2 2S 0.03481 0.00640 0.00613 0.07806 0.14292 3 2PX 0.00003 0.00000 0.00000 0.00333 0.00566 4 2PY -0.00004 -0.00002 -0.00001 -0.01774 -0.02616 5 2PZ 0.00000 0.00002 0.00003 0.02079 0.03041 6 3S -0.01220 -0.00197 -0.00246 0.06382 0.12419 7 3PX -0.00018 0.00025 -0.00004 0.00007 0.00000 8 3PY 0.00059 -0.00010 0.00021 -0.00206 -0.00458 9 3PZ -0.00049 -0.00028 -0.00035 0.00497 0.00632 10 4XX -0.00634 -0.00120 -0.00111 -0.00093 -0.00128 11 4YY -0.00636 -0.00115 -0.00109 0.00068 0.00085 12 4ZZ -0.00638 -0.00118 -0.00107 0.00143 0.00184 13 4XY 0.00000 -0.00004 -0.00001 -0.00073 -0.00096 14 4XZ 0.00000 0.00001 -0.00001 0.00029 0.00034 15 4YZ 0.00003 -0.00005 -0.00003 -0.00252 -0.00327 16 2 C 1S -0.01483 -0.10839 -0.10794 -0.07736 -0.10461 17 2S -0.00082 -0.00577 -0.00578 0.14856 0.20316 18 2PX 0.00005 0.00018 0.00012 -0.02268 -0.03075 19 2PY -0.00012 -0.00004 -0.00003 -0.00057 0.01727 20 2PZ 0.00015 -0.00025 -0.00018 0.03461 0.02405 21 3S 0.00253 0.00590 0.00593 0.09912 0.13815 22 3PX -0.00040 -0.00110 -0.00023 0.00152 0.00485 23 3PY 0.00129 -0.00021 -0.00033 -0.00411 -0.00390 24 3PZ -0.00149 0.00216 0.00103 0.00037 -0.00043 25 4XX 0.00008 0.00087 0.00082 -0.00320 -0.00383 26 4YY -0.00003 0.00088 0.00089 -0.00314 -0.00386 27 4ZZ -0.00003 0.00082 0.00076 0.00164 0.00166 28 4XY 0.00001 0.00006 0.00004 -0.00317 -0.00485 29 4XZ -0.00006 0.00006 0.00013 -0.00412 -0.00465 30 4YZ 0.00011 0.00005 0.00002 -0.00339 -0.00471 31 3 C 1S -0.12534 0.68093 0.68196 -0.09381 -0.09124 32 2S -0.00626 0.03402 0.03405 0.17949 0.17787 33 2PX 0.00001 0.00010 0.00011 0.02696 0.02578 34 2PY -0.00004 -0.00009 -0.00012 -0.02017 0.00844 35 2PZ 0.00002 0.00006 0.00003 -0.00789 -0.04300 36 3S 0.00136 -0.01203 -0.01211 0.12544 0.11592 37 3PX 0.00009 -0.00148 -0.00128 0.00072 -0.00460 38 3PY 0.00026 0.00069 0.00142 -0.00217 0.01276 39 3PZ -0.00039 0.00089 -0.00029 0.00075 -0.00773 40 4XX 0.00121 -0.00642 -0.00641 -0.00456 -0.00345 41 4YY 0.00115 -0.00643 -0.00643 -0.00243 -0.00479 42 4ZZ 0.00114 -0.00620 -0.00614 0.00217 0.00219 43 4XY -0.00002 -0.00005 -0.00006 -0.00484 -0.00345 44 4XZ -0.00004 -0.00014 -0.00016 -0.00337 -0.00528 45 4YZ 0.00005 -0.00010 -0.00010 -0.00554 -0.00293 46 4 C 1S 0.00717 -0.02888 -0.03683 -0.10104 -0.02948 47 2S 0.00028 -0.00162 -0.00203 0.19523 0.05597 48 2PX -0.00001 -0.00001 0.00006 0.01248 -0.01118 49 2PY 0.00001 -0.00010 -0.00013 -0.02415 0.04037 50 2PZ -0.00000 0.00023 0.00016 -0.02791 -0.02527 51 3S 0.00005 0.00286 0.00456 0.13055 0.04864 52 3PX -0.00002 0.00028 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0.00066 -0.00338 73 4XY 0.00004 0.00006 -0.00017 -0.00609 0.00097 74 4XZ 0.00001 0.00006 -0.00009 0.00006 0.00073 75 4YZ -0.00006 -0.00012 0.00020 0.00221 -0.00421 76 6 C 1S 0.12534 0.68093 -0.68196 -0.09381 0.09124 77 2S 0.00626 0.03402 -0.03405 0.17949 -0.17787 78 2PX 0.00001 -0.00010 0.00011 -0.02696 0.02578 79 2PY -0.00004 0.00009 -0.00012 0.02017 0.00844 80 2PZ -0.00002 0.00006 -0.00003 -0.00789 0.04300 81 3S -0.00136 -0.01203 0.01211 0.12544 -0.11592 82 3PX 0.00009 0.00148 -0.00128 -0.00072 -0.00460 83 3PY 0.00026 -0.00069 0.00142 0.00217 0.01276 84 3PZ 0.00039 0.00089 0.00029 0.00075 0.00773 85 4XX -0.00121 -0.00642 0.00641 -0.00456 0.00345 86 4YY -0.00115 -0.00643 0.00643 -0.00243 0.00479 87 4ZZ -0.00114 -0.00620 0.00614 0.00217 -0.00219 88 4XY 0.00002 -0.00005 0.00006 -0.00484 0.00345 89 4XZ -0.00004 0.00014 -0.00016 0.00337 -0.00528 90 4YZ 0.00005 0.00010 -0.00010 0.00554 -0.00293 91 7 C 1S 0.01483 -0.10839 0.10794 -0.07736 0.10461 92 2S 0.00082 -0.00577 0.00578 0.14856 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-0.00000 0.00000 0.00000 144 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 131 132 133 134 135 131 14 H 1S 0.21881 132 2S 0.11733 0.16625 133 15 H 1S -0.00005 -0.00185 0.21881 134 2S -0.00185 -0.00763 0.11733 0.16625 135 16 H 1S -0.00000 -0.00000 -0.00002 -0.00083 0.21792 136 2S -0.00000 -0.00020 -0.00079 -0.00301 0.11784 137 17 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 138 2S -0.00000 -0.00003 0.00000 0.00005 0.00048 139 18 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 140 2S -0.00000 -0.00000 0.00000 0.00001 0.00002 141 19 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 142 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00002 143 20 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 144 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00076 136 137 138 139 140 136 2S 0.17056 137 17 H 1S 0.00052 0.21594 138 2S 0.00565 0.10923 0.15347 139 18 H 1S 0.00000 -0.00000 -0.00018 0.21127 140 2S 0.00019 -0.00022 -0.00059 0.10871 0.14680 141 19 H 1S 0.00000 -0.00000 -0.00010 -0.00041 -0.00714 142 2S 0.00009 -0.00024 0.00026 -0.00723 -0.02331 143 20 H 1S 0.00066 0.00000 0.00028 -0.00041 -0.00610 144 2S 0.00642 0.00038 0.00377 -0.00579 -0.01547 141 142 143 144 141 19 H 1S 0.21140 142 2S 0.10968 0.14996 143 20 H 1S -0.00041 -0.00619 0.21172 144 2S -0.00592 -0.01639 0.10562 0.13729 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.67784 3 2PX 0.71608 4 2PY 0.70580 5 2PZ 0.71227 6 3S 0.64018 7 3PX 0.35471 8 3PY 0.32332 9 3PZ 0.33953 10 4XX 0.00340 11 4YY -0.00160 12 4ZZ 0.00270 13 4XY 0.01140 14 4XZ 0.00435 15 4YZ 0.00860 16 2 C 1S 1.99187 17 2S 0.70959 18 2PX 0.66716 19 2PY 0.65926 20 2PZ 0.72121 21 3S 0.52103 22 3PX 0.29131 23 3PY 0.28013 24 3PZ 0.22689 25 4XX -0.00533 26 4YY -0.00791 27 4ZZ -0.00209 28 4XY 0.00815 29 4XZ 0.00709 30 4YZ 0.00837 31 3 C 1S 1.99184 32 2S 0.70849 33 2PX 0.66809 34 2PY 0.66700 35 2PZ 0.72992 36 3S 0.50752 37 3PX 0.30847 38 3PY 0.33258 39 3PZ 0.21446 40 4XX -0.00706 41 4YY -0.00744 42 4ZZ -0.00092 43 4XY 0.00808 44 4XZ 0.00723 45 4YZ 0.00884 46 4 C 1S 1.99182 47 2S 0.70918 48 2PX 0.59445 49 2PY 0.73887 50 2PZ 0.72454 51 3S 0.51016 52 3PX 0.39111 53 3PY 0.23110 54 3PZ 0.23671 55 4XX -0.02066 56 4YY 0.00031 57 4ZZ 0.00747 58 4XY 0.00606 59 4XZ 0.00350 60 4YZ 0.01229 61 5 C 1S 1.99182 62 2S 0.70918 63 2PX 0.59445 64 2PY 0.73887 65 2PZ 0.72454 66 3S 0.51016 67 3PX 0.39111 68 3PY 0.23110 69 3PZ 0.23671 70 4XX -0.02066 71 4YY 0.00031 72 4ZZ 0.00747 73 4XY 0.00606 74 4XZ 0.00350 75 4YZ 0.01229 76 6 C 1S 1.99184 77 2S 0.70849 78 2PX 0.66809 79 2PY 0.66700 80 2PZ 0.72992 81 3S 0.50752 82 3PX 0.30847 83 3PY 0.33258 84 3PZ 0.21446 85 4XX -0.00706 86 4YY -0.00744 87 4ZZ -0.00092 88 4XY 0.00808 89 4XZ 0.00723 90 4YZ 0.00884 91 7 C 1S 1.99187 92 2S 0.70959 93 2PX 0.66716 94 2PY 0.65926 95 2PZ 0.72121 96 3S 0.52103 97 3PX 0.29131 98 3PY 0.28013 99 3PZ 0.22689 100 4XX -0.00533 101 4YY -0.00791 102 4ZZ -0.00209 103 4XY 0.00815 104 4XZ 0.00709 105 4YZ 0.00837 106 8 C 1S 1.99184 107 2S 0.67784 108 2PX 0.71608 109 2PY 0.70580 110 2PZ 0.71227 111 3S 0.64018 112 3PX 0.35471 113 3PY 0.32332 114 3PZ 0.33953 115 4XX 0.00340 116 4YY -0.00160 117 4ZZ 0.00270 118 4XY 0.01140 119 4XZ 0.00435 120 4YZ 0.00860 121 9 H 1S 0.52344 122 2S 0.32264 123 10 H 1S 0.52614 124 2S 0.32121 125 11 H 1S 0.52330 126 2S 0.32017 127 12 H 1S 0.53107 128 2S 0.33157 129 13 H 1S 0.53364 130 2S 0.34948 131 14 H 1S 0.53479 132 2S 0.34139 133 15 H 1S 0.53479 134 2S 0.34139 135 16 H 1S 0.53364 136 2S 0.34948 137 17 H 1S 0.53107 138 2S 0.33157 139 18 H 1S 0.52330 140 2S 0.32017 141 19 H 1S 0.52344 142 2S 0.32264 143 20 H 1S 0.52614 144 2S 0.32121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.104471 0.366708 -0.021711 0.005339 0.000148 0.000003 2 C 0.366708 4.862454 0.679916 -0.031949 -0.012427 -0.000153 3 C -0.021711 0.679916 4.859362 0.410656 -0.044232 -0.010582 4 C 0.005339 -0.031949 0.410656 4.894652 0.647106 -0.044232 5 C 0.000148 -0.012427 -0.044232 0.647106 4.894652 0.410656 6 C 0.000003 -0.000153 -0.010582 -0.044232 0.410656 4.859362 7 C -0.000005 -0.006866 -0.000153 -0.012427 -0.031949 0.679916 8 C -0.000006 -0.000005 0.000003 0.000148 0.005339 -0.021711 9 H -0.000001 0.000196 0.000017 -0.000006 -0.000133 -0.001133 10 H -0.000000 -0.000005 -0.000001 0.000004 0.000160 -0.004993 11 H 0.000000 -0.000017 -0.000003 0.000008 -0.000145 -0.001368 12 H -0.000029 0.004094 0.004059 0.002849 -0.011426 -0.042536 13 H -0.000001 -0.000114 0.000087 0.005290 -0.041917 0.354559 14 H 0.000003 0.000027 0.005983 -0.035425 0.348366 -0.050828 15 H -0.000185 0.004723 -0.050828 0.348366 -0.035425 0.005983 16 H -0.012288 -0.056634 0.354559 -0.041917 0.005290 0.000087 17 H -0.056262 0.365032 -0.042536 -0.011426 0.002849 0.004059 18 H 0.366716 -0.030585 -0.001368 -0.000145 0.000008 -0.000003 19 H 0.364419 -0.030929 -0.001133 -0.000133 -0.000006 0.000017 20 H 0.373092 -0.036739 -0.004993 0.000160 0.000004 -0.000001 7 8 9 10 11 12 1 C -0.000005 -0.000006 -0.000001 -0.000000 0.000000 -0.000029 2 C -0.006866 -0.000005 0.000196 -0.000005 -0.000017 0.004094 3 C -0.000153 0.000003 0.000017 -0.000001 -0.000003 0.004059 4 C -0.012427 0.000148 -0.000006 0.000004 0.000008 0.002849 5 C -0.031949 0.005339 -0.000133 0.000160 -0.000145 -0.011426 6 C 0.679916 -0.021711 -0.001133 -0.004993 -0.001368 -0.042536 7 C 4.862454 0.366708 -0.030929 -0.036739 -0.030585 0.365032 8 C 0.366708 5.104471 0.364419 0.373092 0.366716 -0.056262 9 H -0.030929 0.364419 0.580713 -0.028919 -0.038098 -0.000089 10 H -0.036739 0.373092 -0.028919 0.560251 -0.027768 0.004433 11 H -0.030585 0.366716 -0.038098 -0.027768 0.575498 -0.001003 12 H 0.365032 -0.056262 -0.000089 0.004433 -0.001003 0.587860 13 H -0.056634 -0.012288 0.000110 0.007841 0.000213 0.006648 14 H 0.004723 -0.000185 -0.000001 -0.000004 0.000010 0.000060 15 H 0.000027 0.000003 -0.000000 -0.000000 -0.000000 -0.000028 16 H -0.000114 -0.000001 0.000000 0.000000 -0.000000 0.000009 17 H 0.004094 -0.000029 -0.000052 -0.000005 0.000011 -0.000981 18 H -0.000017 0.000000 0.000001 -0.000000 -0.000000 0.000011 19 H 0.000196 -0.000001 -0.000016 0.000000 0.000001 -0.000052 20 H -0.000005 -0.000000 0.000000 -0.000000 -0.000000 -0.000005 13 14 15 16 17 18 1 C -0.000001 0.000003 -0.000185 -0.012288 -0.056262 0.366716 2 C -0.000114 0.000027 0.004723 -0.056634 0.365032 -0.030585 3 C 0.000087 0.005983 -0.050828 0.354559 -0.042536 -0.001368 4 C 0.005290 -0.035425 0.348366 -0.041917 -0.011426 -0.000145 5 C -0.041917 0.348366 -0.035425 0.005290 0.002849 0.000008 6 C 0.354559 -0.050828 0.005983 0.000087 0.004059 -0.000003 7 C -0.056634 0.004723 0.000027 -0.000114 0.004094 -0.000017 8 C -0.012288 -0.000185 0.000003 -0.000001 -0.000029 0.000000 9 H 0.000110 -0.000001 -0.000000 0.000000 -0.000052 0.000001 10 H 0.007841 -0.000004 -0.000000 0.000000 -0.000005 -0.000000 11 H 0.000213 0.000010 -0.000000 -0.000000 0.000011 -0.000000 12 H 0.006648 0.000060 -0.000028 0.000009 -0.000981 0.000011 13 H 0.624171 -0.004654 -0.000202 0.000001 0.000009 -0.000000 14 H -0.004654 0.619721 -0.011380 -0.000202 -0.000028 -0.000000 15 H -0.000202 -0.011380 0.619721 -0.004654 0.000060 0.000010 16 H 0.000001 -0.000202 -0.004654 0.624171 0.006648 0.000213 17 H 0.000009 -0.000028 0.000060 0.006648 0.587860 -0.001003 18 H -0.000000 -0.000000 0.000010 0.000213 -0.001003 0.575498 19 H 0.000000 -0.000000 -0.000001 0.000110 -0.000089 -0.038098 20 H 0.000000 -0.000000 -0.000004 0.007841 0.004433 -0.027768 19 20 1 C 0.364419 0.373092 2 C -0.030929 -0.036739 3 C -0.001133 -0.004993 4 C -0.000133 0.000160 5 C -0.000006 0.000004 6 C 0.000017 -0.000001 7 C 0.000196 -0.000005 8 C -0.000001 -0.000000 9 H -0.000016 0.000000 10 H 0.000000 -0.000000 11 H 0.000001 -0.000000 12 H -0.000052 -0.000005 13 H 0.000000 0.000000 14 H -0.000000 -0.000000 15 H -0.000001 -0.000004 16 H 0.000110 0.007841 17 H -0.000089 0.004433 18 H -0.038098 -0.027768 19 H 0.580713 -0.028919 20 H -0.028919 0.560251 Mulliken charges: 1 1 C -0.490410 2 C -0.076726 3 C -0.137102 4 C -0.136918 5 C -0.136918 6 C -0.137102 7 C -0.076726 8 C -0.490410 9 H 0.153920 10 H 0.152651 11 H 0.156531 12 H 0.137358 13 H 0.116881 14 H 0.123815 15 H 0.123815 16 H 0.116881 17 H 0.137358 18 H 0.156531 19 H 0.153920 20 H 0.152651 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027308 2 C 0.060631 3 C -0.020221 4 C -0.013103 5 C -0.013103 6 C -0.020221 7 C 0.060631 8 C -0.027308 Electronic spatial extent (au): = 1383.4332 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.6503 Tot= 0.6503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.4461 YY= -47.6591 ZZ= -47.0978 XY= -2.1189 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0451 YY= 0.7419 ZZ= 1.3032 XY= -2.1189 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 2.6505 XYY= -0.0000 XXY= 0.0000 XXZ= -1.8570 XZZ= -0.0000 YZZ= 0.0000 YYZ= -4.0917 XYZ= -4.7237 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -122.1414 YYYY= -1170.3250 ZZZZ= -580.6475 XXXY= 71.1259 XXXZ= -0.0000 YYYX= 60.1071 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -206.8789 XXZZ= -123.9451 YYZZ= -293.0942 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 20.4761 N-N= 3.323786859829D+02 E-N=-1.385941182791D+03 KE= 3.088398015009D+02 Symmetry A KE= 1.545200661143D+02 Symmetry B KE= 1.543197353867D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184563 15.874256 2 O -10.183809 15.886861 3 O -10.183612 15.879233 4 O -10.183610 15.879093 5 O -10.180923 15.882138 6 O -10.180923 15.882096 7 O -10.180800 15.882946 8 O -10.180799 15.883273 9 O -0.809575 1.488956 10 O -0.783592 1.499387 11 O -0.749048 1.471426 12 O -0.697799 1.446876 13 O -0.659438 1.512251 14 O -0.592643 1.446061 15 O -0.554556 1.246919 16 O -0.507565 1.164576 17 O -0.474593 1.076937 18 O -0.451080 1.167896 19 O -0.422781 1.220048 20 O -0.409040 0.943413 21 O -0.408365 0.956460 22 O -0.405493 1.112218 23 O -0.389223 1.269026 24 O -0.373276 1.242734 25 O -0.352236 1.168762 26 O -0.342358 1.215762 27 O -0.331020 1.326816 28 O -0.304268 1.074263 29 O -0.259654 1.106141 30 O -0.197291 1.213079 31 V -0.032777 1.265181 32 V 0.046223 1.399046 33 V 0.093370 1.111225 34 V 0.114235 0.982238 35 V 0.120233 1.275687 36 V 0.120918 0.946475 37 V 0.135486 0.982928 38 V 0.144622 0.950027 39 V 0.165044 1.040606 40 V 0.170602 0.889041 41 V 0.177901 0.995431 42 V 0.186261 1.011705 43 V 0.191350 1.047678 44 V 0.196527 1.218456 45 V 0.210418 1.265919 46 V 0.246421 1.904973 47 V 0.273634 1.573774 48 V 0.322512 1.429250 49 V 0.352486 1.615369 50 V 0.401119 1.361873 51 V 0.408186 1.827215 52 V 0.455887 1.512055 53 V 0.480845 1.621648 54 V 0.521130 1.813898 55 V 0.541170 2.058437 56 V 0.548502 1.846109 57 V 0.556519 1.974045 58 V 0.572646 1.890976 59 V 0.578776 2.141255 60 V 0.588330 1.923563 61 V 0.596894 2.042357 62 V 0.619600 2.452129 63 V 0.646792 2.034785 64 V 0.659048 2.224865 65 V 0.677668 2.027141 66 V 0.694272 2.155227 67 V 0.723941 1.988532 68 V 0.726433 2.024934 69 V 0.731229 2.239151 70 V 0.745038 2.151930 71 V 0.773973 2.522339 72 V 0.781767 2.628322 73 V 0.844791 2.706759 74 V 0.862881 2.604895 75 V 0.866231 2.470072 76 V 0.874396 2.524948 77 V 0.879277 2.563401 78 V 0.897825 2.531763 79 V 0.908313 2.418246 80 V 0.914217 2.628115 81 V 0.917988 2.597581 82 V 0.929492 2.534185 83 V 0.938516 2.367760 84 V 0.953692 2.653372 85 V 0.960637 2.685495 86 V 1.005697 2.803197 87 V 1.017859 2.451567 88 V 1.024010 2.235497 89 V 1.098713 2.246537 90 V 1.180399 2.166883 91 V 1.187783 2.299615 92 V 1.218078 2.352943 93 V 1.303781 2.504515 94 V 1.324332 2.425453 95 V 1.359488 2.343557 96 V 1.372018 2.361149 97 V 1.409966 2.566707 98 V 1.440243 2.590309 99 V 1.538691 2.678314 100 V 1.545793 2.705829 101 V 1.619949 2.767197 102 V 1.644290 2.796480 103 V 1.666565 2.836487 104 V 1.732940 3.066481 105 V 1.774739 3.022151 106 V 1.804191 3.032163 107 V 1.881193 3.196298 108 V 1.891980 3.242905 109 V 1.914910 3.140304 110 V 1.927552 3.225221 111 V 1.974091 3.172820 112 V 1.984465 3.212748 113 V 2.010402 3.365484 114 V 2.071380 3.390505 115 V 2.086684 3.371647 116 V 2.112842 3.444700 117 V 2.171566 3.491101 118 V 2.221816 3.623322 119 V 2.237107 3.666048 120 V 2.270851 3.634399 121 V 2.297789 3.748099 122 V 2.316540 3.706076 123 V 2.334093 3.671425 124 V 2.376591 3.689207 125 V 2.415547 3.839837 126 V 2.441115 3.828090 127 V 2.444872 3.748873 128 V 2.551260 3.976816 129 V 2.600192 3.963900 130 V 2.647583 4.224501 131 V 2.685443 4.539994 132 V 2.773457 4.469787 133 V 2.870689 4.792489 134 V 2.942546 4.712023 135 V 2.953355 4.820220 136 V 3.229428 5.351124 137 V 4.094208 10.168576 138 V 4.122862 10.178093 139 V 4.158653 10.216420 140 V 4.200674 10.196578 141 V 4.311337 10.214950 142 V 4.370499 10.125329 143 V 4.434622 10.116518 144 V 4.602297 9.992911 Total kinetic energy from orbitals= 3.088398015009D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/557176/Gau-11134.EIn" output file "/scratch/webmo-13362/557176/Gau-11134.EOu" message file "/scratch/webmo-13362/557176/Gau-11134.EMs" fchk file "/scratch/webmo-13362/557176/Gau-11134.EFC" mat. el file "/scratch/webmo-13362/557176/Gau-11134.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/557176/Gau-11134.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 56 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 56 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 56 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 136 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 136 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 136 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 168 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 20 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 38 to matrix element file. Write BOND TYPES from file 0 offset 0 length 38 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 20 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 20 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 80 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 20 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 20 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 20 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 20 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 20 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 20 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 20 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 60 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 60 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 10440 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 10440 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 10440 length 10440 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 10440 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 20736 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 31320 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 144 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 20736 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 10440 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 10440 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 10440 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 10440 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C8H122 E,4Z,6E-octa-2,4,6-triene reactive conformer C2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.18089 2 C 1 s Val( 2s) 1.11148 -0.18371 3 C 1 s Ryd( 3s) 0.00027 1.31833 4 C 1 s Ryd( 4s) 0.00002 4.17967 5 C 1 px Val( 2p) 1.23704 -0.08091 6 C 1 px Ryd( 3p) 0.00145 0.64761 7 C 1 py Val( 2p) 1.17200 -0.06820 8 C 1 py Ryd( 3p) 0.00062 0.59329 9 C 1 pz Val( 2p) 1.17769 -0.06840 10 C 1 pz Ryd( 3p) 0.00135 0.59963 11 C 1 dxy Ryd( 3d) 0.00141 2.20366 12 C 1 dxz Ryd( 3d) 0.00052 1.94047 13 C 1 dyz Ryd( 3d) 0.00101 2.20386 14 C 1 dx2y2 Ryd( 3d) 0.00033 1.85447 15 C 1 dz2 Ryd( 3d) 0.00092 2.05601 16 C 2 s Cor( 1s) 2.00000 -10.18352 17 C 2 s Val( 2s) 0.97640 -0.09587 18 C 2 s Ryd( 3s) 0.00097 1.09498 19 C 2 s Ryd( 4s) 0.00005 4.16472 20 C 2 px Val( 2p) 1.09452 -0.05015 21 C 2 px Ryd( 3p) 0.00285 0.81969 22 C 2 py Val( 2p) 1.05720 -0.04726 23 C 2 py Ryd( 3p) 0.00308 0.87205 24 C 2 pz Val( 2p) 1.04253 -0.00168 25 C 2 pz Ryd( 3p) 0.00234 0.67104 26 C 2 dxy Ryd( 3d) 0.00107 2.10493 27 C 2 dxz Ryd( 3d) 0.00068 2.22522 28 C 2 dyz Ryd( 3d) 0.00072 2.21484 29 C 2 dx2y2 Ryd( 3d) 0.00024 1.90166 30 C 2 dz2 Ryd( 3d) 0.00093 2.21466 31 C 3 s Cor( 1s) 2.00000 -10.18084 32 C 3 s Val( 2s) 0.97040 -0.08401 33 C 3 s Ryd( 3s) 0.00096 1.16798 34 C 3 s Ryd( 4s) 0.00004 4.08624 35 C 3 px Val( 2p) 1.11799 -0.05663 36 C 3 px Ryd( 3p) 0.00222 0.82935 37 C 3 py Val( 2p) 1.09694 -0.04968 38 C 3 py Ryd( 3p) 0.00403 0.86654 39 C 3 pz Val( 2p) 1.07126 0.00091 40 C 3 pz Ryd( 3p) 0.00335 0.72941 41 C 3 dxy Ryd( 3d) 0.00107 2.11963 42 C 3 dxz Ryd( 3d) 0.00072 2.24184 43 C 3 dyz Ryd( 3d) 0.00074 2.26214 44 C 3 dx2y2 Ryd( 3d) 0.00023 1.88833 45 C 3 dz2 Ryd( 3d) 0.00083 2.27144 46 C 4 s Cor( 1s) 2.00000 -10.18415 47 C 4 s Val( 2s) 0.96659 -0.08626 48 C 4 s Ryd( 3s) 0.00082 1.20776 49 C 4 s Ryd( 4s) 0.00005 4.03148 50 C 4 px Val( 2p) 1.01828 -0.07599 51 C 4 px Ryd( 3p) 0.00263 0.68099 52 C 4 py Val( 2p) 1.08967 0.00483 53 C 4 py Ryd( 3p) 0.00261 0.73556 54 C 4 pz Val( 2p) 1.14646 -0.02573 55 C 4 pz Ryd( 3p) 0.00480 1.02504 56 C 4 dxy Ryd( 3d) 0.00069 2.15650 57 C 4 dxz Ryd( 3d) 0.00027 1.89541 58 C 4 dyz Ryd( 3d) 0.00085 2.30206 59 C 4 dx2y2 Ryd( 3d) 0.00069 2.19315 60 C 4 dz2 Ryd( 3d) 0.00099 2.22147 61 C 5 s Cor( 1s) 2.00000 -10.18415 62 C 5 s Val( 2s) 0.96659 -0.08626 63 C 5 s Ryd( 3s) 0.00082 1.20776 64 C 5 s Ryd( 4s) 0.00005 4.03148 65 C 5 px Val( 2p) 1.01828 -0.07599 66 C 5 px Ryd( 3p) 0.00263 0.68099 67 C 5 py Val( 2p) 1.08967 0.00483 68 C 5 py Ryd( 3p) 0.00261 0.73556 69 C 5 pz Val( 2p) 1.14646 -0.02573 70 C 5 pz Ryd( 3p) 0.00480 1.02504 71 C 5 dxy Ryd( 3d) 0.00069 2.15650 72 C 5 dxz Ryd( 3d) 0.00027 1.89541 73 C 5 dyz Ryd( 3d) 0.00085 2.30206 74 C 5 dx2y2 Ryd( 3d) 0.00069 2.19315 75 C 5 dz2 Ryd( 3d) 0.00099 2.22147 76 C 6 s Cor( 1s) 2.00000 -10.18084 77 C 6 s Val( 2s) 0.97040 -0.08401 78 C 6 s Ryd( 3s) 0.00096 1.16798 79 C 6 s Ryd( 4s) 0.00004 4.08624 80 C 6 px Val( 2p) 1.11799 -0.05663 81 C 6 px Ryd( 3p) 0.00222 0.82935 82 C 6 py Val( 2p) 1.09694 -0.04968 83 C 6 py Ryd( 3p) 0.00403 0.86654 84 C 6 pz Val( 2p) 1.07126 0.00091 85 C 6 pz Ryd( 3p) 0.00335 0.72941 86 C 6 dxy Ryd( 3d) 0.00107 2.11963 87 C 6 dxz Ryd( 3d) 0.00072 2.24184 88 C 6 dyz Ryd( 3d) 0.00074 2.26214 89 C 6 dx2y2 Ryd( 3d) 0.00023 1.88833 90 C 6 dz2 Ryd( 3d) 0.00083 2.27144 91 C 7 s Cor( 1s) 2.00000 -10.18352 92 C 7 s Val( 2s) 0.97640 -0.09587 93 C 7 s Ryd( 3s) 0.00097 1.09498 94 C 7 s Ryd( 4s) 0.00005 4.16472 95 C 7 px Val( 2p) 1.09452 -0.05015 96 C 7 px Ryd( 3p) 0.00285 0.81969 97 C 7 py Val( 2p) 1.05720 -0.04726 98 C 7 py Ryd( 3p) 0.00308 0.87205 99 C 7 pz Val( 2p) 1.04253 -0.00168 100 C 7 pz Ryd( 3p) 0.00234 0.67104 101 C 7 dxy Ryd( 3d) 0.00107 2.10493 102 C 7 dxz Ryd( 3d) 0.00068 2.22522 103 C 7 dyz Ryd( 3d) 0.00072 2.21484 104 C 7 dx2y2 Ryd( 3d) 0.00024 1.90166 105 C 7 dz2 Ryd( 3d) 0.00093 2.21466 106 C 8 s Cor( 1s) 1.99999 -10.18089 107 C 8 s Val( 2s) 1.11148 -0.18371 108 C 8 s Ryd( 3s) 0.00027 1.31833 109 C 8 s Ryd( 4s) 0.00002 4.17967 110 C 8 px Val( 2p) 1.23704 -0.08091 111 C 8 px Ryd( 3p) 0.00145 0.64761 112 C 8 py Val( 2p) 1.17200 -0.06820 113 C 8 py Ryd( 3p) 0.00062 0.59329 114 C 8 pz Val( 2p) 1.17769 -0.06840 115 C 8 pz Ryd( 3p) 0.00135 0.59963 116 C 8 dxy Ryd( 3d) 0.00141 2.20366 117 C 8 dxz Ryd( 3d) 0.00052 1.94047 118 C 8 dyz Ryd( 3d) 0.00101 2.20386 119 C 8 dx2y2 Ryd( 3d) 0.00033 1.85447 120 C 8 dz2 Ryd( 3d) 0.00092 2.05601 121 H 9 s Val( 1s) 0.75903 0.09535 122 H 9 s Ryd( 2s) 0.00117 0.66021 123 H 10 s Val( 1s) 0.76569 0.10077 124 H 10 s Ryd( 2s) 0.00104 0.67152 125 H 11 s Val( 1s) 0.75764 0.09705 126 H 11 s Ryd( 2s) 0.00111 0.65970 127 H 12 s Val( 1s) 0.77080 0.11617 128 H 12 s Ryd( 2s) 0.00126 0.67713 129 H 13 s Val( 1s) 0.77535 0.10369 130 H 13 s Ryd( 2s) 0.00140 0.63208 131 H 14 s Val( 1s) 0.76838 0.10720 132 H 14 s Ryd( 2s) 0.00126 0.62494 133 H 15 s Val( 1s) 0.76838 0.10720 134 H 15 s Ryd( 2s) 0.00126 0.62494 135 H 16 s Val( 1s) 0.77535 0.10369 136 H 16 s Ryd( 2s) 0.00140 0.63208 137 H 17 s Val( 1s) 0.77080 0.11617 138 H 17 s Ryd( 2s) 0.00126 0.67713 139 H 18 s Val( 1s) 0.75764 0.09705 140 H 18 s Ryd( 2s) 0.00111 0.65970 141 H 19 s Val( 1s) 0.75903 0.09535 142 H 19 s Ryd( 2s) 0.00117 0.66021 143 H 20 s Val( 1s) 0.76569 0.10077 144 H 20 s Ryd( 2s) 0.00104 0.67152 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.70610 1.99999 4.69821 0.00790 6.70610 C 2 -0.18358 2.00000 4.17066 0.01293 6.18358 C 3 -0.27079 2.00000 4.25660 0.01419 6.27079 C 4 -0.23539 2.00000 4.22100 0.01440 6.23539 C 5 -0.23539 2.00000 4.22100 0.01440 6.23539 C 6 -0.27079 2.00000 4.25660 0.01419 6.27079 C 7 -0.18358 2.00000 4.17066 0.01293 6.18358 C 8 -0.70610 1.99999 4.69821 0.00790 6.70610 H 9 0.23980 0.00000 0.75903 0.00117 0.76020 H 10 0.23327 0.00000 0.76569 0.00104 0.76673 H 11 0.24125 0.00000 0.75764 0.00111 0.75875 H 12 0.22794 0.00000 0.77080 0.00126 0.77206 H 13 0.22326 0.00000 0.77535 0.00140 0.77674 H 14 0.23036 0.00000 0.76838 0.00126 0.76964 H 15 0.23036 0.00000 0.76838 0.00126 0.76964 H 16 0.22326 0.00000 0.77535 0.00140 0.77674 H 17 0.22794 0.00000 0.77080 0.00126 0.77206 H 18 0.24125 0.00000 0.75764 0.00111 0.75875 H 19 0.23980 0.00000 0.75903 0.00117 0.76020 H 20 0.23327 0.00000 0.76569 0.00104 0.76673 ==================================================================== * Total * 0.00000 15.99997 43.88673 0.11330 60.00000 Natural Population --------------------------------------------------------- Core 15.99997 ( 99.9998% of 16) Valence 43.88673 ( 99.7426% of 44) Natural Minimal Basis 59.88670 ( 99.8112% of 60) Natural Rydberg Basis 0.11330 ( 0.1888% of 60) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.59) C 2 [core]2s( 0.98)2p( 3.19)3p( 0.01) C 3 [core]2s( 0.97)2p( 3.29)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 5 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 6 [core]2s( 0.97)2p( 3.29)3p( 0.01) C 7 [core]2s( 0.98)2p( 3.19)3p( 0.01) C 8 [core]2s( 1.11)2p( 3.59) H 9 1s( 0.76) H 10 1s( 0.77) H 11 1s( 0.76) H 12 1s( 0.77) H 13 1s( 0.78) H 14 1s( 0.77) H 15 1s( 0.77) H 16 1s( 0.78) H 17 1s( 0.77) H 18 1s( 0.76) H 19 1s( 0.76) 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 58.49473 1.50527 8 21 0 1 1 1 2 2 1.89 59.38410 0.61590 8 22 0 0 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 15.99997 (100.000% of 16) Valence Lewis 43.38413 ( 98.600% of 44) ================== ============================= Total Lewis 59.38410 ( 98.973% of 60) ----------------------------------------------------- Valence non-Lewis 0.54071 ( 0.901% of 60) Rydberg non-Lewis 0.07519 ( 0.125% of 60) ================== ============================= Total non-Lewis 0.61590 ( 1.027% of 60) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (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 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.98768) BD ( 1) C 1- C 2 ( 50.48%) 0.7105* C 1 s( 29.10%)p 2.43( 70.85%)d 0.00( 0.06%) 0.0000 0.5392 -0.0129 -0.0002 0.1846 0.0074 -0.5812 -0.0091 0.5800 0.0037 -0.0064 0.0065 -0.0197 -0.0090 0.0047 ( 49.52%) 0.7037* C 2 s( 32.98%)p 2.03( 66.96%)d 0.00( 0.05%) 0.0000 0.5743 -0.0067 0.0005 -0.1873 0.0102 0.5664 0.0002 -0.5598 -0.0168 -0.0092 0.0042 -0.0190 -0.0080 0.0044 10. (1.97945) BD ( 1) C 1- H 18 ( 62.05%) 0.7877* C 1 s( 23.43%)p 3.26( 76.48%)d 0.00( 0.08%) 0.0000 0.4841 0.0037 0.0001 0.6901 -0.0090 0.5148 0.0063 -0.1531 -0.0034 0.0227 -0.0064 -0.0052 0.0088 -0.0129 ( 37.95%) 0.6160* H 18 s(100.00%) 1.0000 0.0018 11. (1.97887) BD ( 1) C 1- H 19 ( 61.97%) 0.7872* C 1 s( 23.38%)p 3.27( 76.54%)d 0.00( 0.08%) 0.0000 0.4835 0.0037 0.0001 -0.2246 -0.0048 -0.3781 0.0104 -0.7562 -0.0007 0.0055 0.0100 0.0193 -0.0046 0.0175 ( 38.03%) 0.6167* H 19 s(100.00%) 1.0000 0.0019 12. (1.99102) BD ( 1) C 1- H 20 ( 61.76%) 0.7859* C 1 s( 24.11%)p 3.14( 75.81%)d 0.00( 0.08%) 0.0000 0.4910 0.0038 0.0000 -0.6618 0.0047 0.5030 0.0045 0.2587 -0.0137 -0.0216 -0.0121 0.0082 0.0063 -0.0096 ( 38.24%) 0.6183* H 20 s(100.00%) 1.0000 0.0013 13. (1.98552) BD ( 1) C 2- C 3 ( 49.60%) 0.7043* C 2 s( 38.32%)p 1.61( 61.61%)d 0.00( 0.07%) 0.0000 0.6189 -0.0145 -0.0014 -0.4437 -0.0065 -0.1521 -0.0026 0.6288 0.0246 0.0014 -0.0202 -0.0062 0.0056 0.0143 ( 50.40%) 0.7099* C 3 s( 38.70%)p 1.58( 61.24%)d 0.00( 0.06%) 0.0000 0.6218 -0.0162 -0.0002 0.2966 0.0111 -0.0087 0.0118 -0.7236 -0.0225 -0.0012 -0.0180 -0.0026 0.0038 0.0172 14. (1.91806) BD ( 2) C 2- C 3 ( 48.30%) 0.6950* C 2 s( 0.49%)p99.99( 99.44%)d 0.15( 0.07%) 0.0000 0.0697 -0.0066 0.0006 0.5954 -0.0170 0.6223 -0.0187 0.5020 -0.0047 -0.0096 0.0066 0.0135 -0.0079 0.0187 ( 51.70%) 0.7190* C 3 s( 0.38%)p99.99( 99.56%)d 0.14( 0.06%) 0.0000 0.0617 -0.0051 0.0005 0.6943 -0.0115 0.6357 -0.0155 0.3300 -0.0126 0.0081 -0.0083 -0.0125 0.0088 -0.0136 15. (1.97866) BD ( 1) C 2- H 17 ( 61.58%) 0.7847* C 2 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0000 0.5307 0.0188 0.0008 0.6421 -0.0052 -0.5170 0.0096 -0.1938 -0.0005 -0.0245 -0.0093 0.0050 0.0044 -0.0112 ( 38.42%) 0.6199* H 17 s(100.00%) 1.0000 0.0029 16. (1.98071) BD ( 1) C 3- C 4 ( 50.12%) 0.7080* C 3 s( 33.96%)p 1.94( 65.98%)d 0.00( 0.06%) 0.0000 0.5827 -0.0047 -0.0002 0.1723 -0.0112 -0.5442 0.0057 0.5774 0.0204 -0.0087 0.0044 -0.0201 -0.0068 0.0069 ( 49.88%) 0.7063* C 4 s( 34.30%)p 1.91( 65.64%)d 0.00( 0.06%) 0.0000 0.5856 -0.0044 -0.0006 -0.1704 -0.0113 0.4787 0.0200 -0.6306 0.0045 -0.0067 0.0060 -0.0177 -0.0088 0.0100 17. (1.97695) BD ( 1) C 3- H 16 ( 61.32%) 0.7830* C 3 s( 26.95%)p 2.71( 72.97%)d 0.00( 0.08%) 0.0000 0.5188 0.0189 0.0005 -0.6316 0.0048 0.5461 -0.0112 0.1799 0.0000 -0.0248 -0.0095 0.0055 0.0016 -0.0104 ( 38.68%) 0.6220* H 16 s(100.00%) 1.0000 0.0028 18. (1.98349) BD ( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 39.19%)p 1.55( 60.75%)d 0.00( 0.06%) 0.0000 0.6258 -0.0156 0.0000 0.2912 0.0075 -0.7209 -0.0245 -0.0453 0.0160 -0.0157 -0.0013 0.0024 -0.0161 -0.0103 ( 50.00%) 0.7071* C 5 s( 39.19%)p 1.55( 60.75%)d 0.00( 0.06%) 0.0000 0.6258 -0.0156 0.0000 -0.2912 -0.0075 0.7209 0.0245 -0.0453 0.0160 -0.0157 0.0013 -0.0024 -0.0161 -0.0103 19. (1.89966) BD ( 2) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0037 0.0007 -0.0003 -0.9281 0.0184 -0.3702 0.0092 -0.0269 -0.0016 0.0169 0.0016 0.0005 -0.0151 0.0005 ( 50.00%) 0.7071* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0037 -0.0007 0.0003 -0.9281 0.0184 -0.3702 0.0092 0.0269 0.0016 -0.0169 0.0016 0.0005 0.0151 -0.0005 20. (1.97357) BD ( 1) C 4- H 15 ( 61.46%) 0.7840* C 4 s( 26.49%)p 2.77( 73.43%)d 0.00( 0.09%) 0.0000 0.5144 0.0179 0.0008 -0.1541 0.0040 0.3352 -0.0045 0.7733 -0.0104 -0.0060 -0.0086 0.0159 -0.0047 0.0217 ( 38.54%) 0.6208* H 15 s(100.00%) 1.0000 0.0018 21. (1.98071) BD ( 1) C 5- C 6 ( 49.88%) 0.7063* C 5 s( 34.30%)p 1.91( 65.64%)d 0.00( 0.06%) 0.0000 0.5856 -0.0044 -0.0006 0.1704 0.0113 -0.4787 -0.0200 -0.6306 0.0045 -0.0067 -0.0060 0.0177 -0.0088 0.0100 ( 50.12%) 0.7080* C 6 s( 33.96%)p 1.94( 65.98%)d 0.00( 0.06%) 0.0000 0.5827 -0.0047 -0.0002 -0.1723 0.0112 0.5442 -0.0057 0.5774 0.0204 -0.0087 -0.0044 0.0201 -0.0068 0.0069 22. (1.97357) BD ( 1) C 5- H 14 ( 61.46%) 0.7840* C 5 s( 26.49%)p 2.77( 73.43%)d 0.00( 0.09%) 0.0000 0.5144 0.0179 0.0008 0.1541 -0.0040 -0.3352 0.0045 0.7733 -0.0104 -0.0060 0.0086 -0.0159 -0.0047 0.0217 ( 38.54%) 0.6208* H 14 s(100.00%) 1.0000 0.0018 23. (1.98552) BD ( 1) C 6- C 7 ( 50.40%) 0.7099* C 6 s( 38.70%)p 1.58( 61.24%)d 0.00( 0.06%) 0.0000 0.6218 -0.0162 -0.0002 -0.2966 -0.0111 0.0087 -0.0118 -0.7236 -0.0225 -0.0012 0.0180 0.0026 0.0038 0.0172 ( 49.60%) 0.7043* C 7 s( 38.32%)p 1.61( 61.61%)d 0.00( 0.07%) 0.0000 0.6189 -0.0145 -0.0014 0.4437 0.0065 0.1521 0.0026 0.6288 0.0246 0.0014 0.0202 0.0062 0.0056 0.0143 24. (1.91806) BD ( 2) C 6- C 7 ( 51.70%) 0.7190* C 6 s( 0.38%)p99.99( 99.56%)d 0.14( 0.06%) 0.0000 0.0617 -0.0051 0.0005 -0.6943 0.0115 -0.6357 0.0155 0.3300 -0.0126 0.0081 0.0083 0.0125 0.0088 -0.0136 ( 48.30%) 0.6950* C 7 s( 0.49%)p99.99( 99.44%)d 0.15( 0.07%) 0.0000 0.0697 -0.0066 0.0006 -0.5954 0.0170 -0.6223 0.0187 0.5020 -0.0047 -0.0096 -0.0066 -0.0135 -0.0079 0.0187 25. (1.97695) BD ( 1) C 6- H 13 ( 61.32%) 0.7830* C 6 s( 26.95%)p 2.71( 72.97%)d 0.00( 0.08%) 0.0000 0.5188 0.0189 0.0005 0.6316 -0.0048 -0.5461 0.0112 0.1799 0.0000 -0.0248 0.0095 -0.0055 0.0016 -0.0104 ( 38.68%) 0.6220* H 13 s(100.00%) 1.0000 0.0028 26. (1.98768) BD ( 1) C 7- C 8 ( 49.52%) 0.7037* C 7 s( 32.98%)p 2.03( 66.96%)d 0.00( 0.05%) 0.0000 0.5743 -0.0067 0.0005 0.1873 -0.0102 -0.5664 -0.0002 -0.5598 -0.0168 -0.0092 -0.0042 0.0190 -0.0080 0.0044 ( 50.48%) 0.7105* C 8 s( 29.10%)p 2.43( 70.85%)d 0.00( 0.06%) 0.0000 0.5392 -0.0129 -0.0002 -0.1846 -0.0074 0.5812 0.0091 0.5800 0.0037 -0.0064 -0.0065 0.0197 -0.0090 0.0047 27. (1.97866) BD ( 1) C 7- H 12 ( 61.58%) 0.7847* C 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0000 0.5307 0.0188 0.0008 -0.6421 0.0052 0.5170 -0.0096 -0.1938 -0.0005 -0.0245 0.0093 -0.0050 0.0044 -0.0112 ( 38.42%) 0.6199* H 12 s(100.00%) 1.0000 0.0029 28. (1.97887) BD ( 1) C 8- H 9 ( 61.97%) 0.7872* C 8 s( 23.38%)p 3.27( 76.54%)d 0.00( 0.08%) 0.0000 0.4835 0.0037 0.0001 0.2246 0.0048 0.3781 -0.0104 -0.7562 -0.0007 0.0055 -0.0100 -0.0193 -0.0046 0.0175 ( 38.03%) 0.6167* H 9 s(100.00%) 1.0000 0.0019 29. (1.99102) BD ( 1) C 8- H 10 ( 61.76%) 0.7859* C 8 s( 24.11%)p 3.14( 75.81%)d 0.00( 0.08%) 0.0000 0.4910 0.0038 0.0000 0.6618 -0.0047 -0.5030 -0.0045 0.2587 -0.0137 -0.0216 0.0121 -0.0082 0.0063 -0.0096 ( 38.24%) 0.6183* H 10 s(100.00%) 1.0000 0.0013 30. (1.97945) BD ( 1) C 8- H 11 ( 62.05%) 0.7877* C 8 s( 23.43%)p 3.26( 76.48%)d 0.00( 0.08%) 0.0000 0.4841 0.0037 0.0001 -0.6901 0.0090 -0.5148 -0.0063 -0.1531 -0.0034 0.0227 0.0064 0.0052 0.0088 -0.0129 ( 37.95%) 0.6160* H 11 s(100.00%) 1.0000 0.0018 ---------------- non-Lewis ---------------------------------------------------- 31. (0.00851) BD*( 1) C 1- C 2 ( 49.52%) 0.7037* C 1 s( 29.10%)p 2.43( 70.85%)d 0.00( 0.06%) 0.0000 -0.5392 0.0129 0.0002 -0.1846 -0.0074 0.5812 0.0091 -0.5800 -0.0037 0.0064 -0.0065 0.0197 0.0090 -0.0047 ( 50.48%) -0.7105* C 2 s( 32.98%)p 2.03( 66.96%)d 0.00( 0.05%) 0.0000 -0.5743 0.0067 -0.0005 0.1873 -0.0102 -0.5664 -0.0002 0.5598 0.0168 0.0092 -0.0042 0.0190 0.0080 -0.0044 32. (0.01034) BD*( 1) C 1- H 18 ( 37.95%) 0.6160* C 1 s( 23.43%)p 3.26( 76.48%)d 0.00( 0.08%) 0.0000 -0.4841 -0.0037 -0.0001 -0.6901 0.0090 -0.5148 -0.0063 0.1531 0.0034 -0.0227 0.0064 0.0052 -0.0088 0.0129 ( 62.05%) -0.7877* H 18 s(100.00%) -1.0000 -0.0018 33. (0.01056) BD*( 1) C 1- H 19 ( 38.03%) 0.6167* C 1 s( 23.38%)p 3.27( 76.54%)d 0.00( 0.08%) 0.0000 -0.4835 -0.0037 -0.0001 0.2246 0.0048 0.3781 -0.0104 0.7562 0.0007 -0.0055 -0.0100 -0.0193 0.0046 -0.0175 ( 61.97%) -0.7872* H 19 s(100.00%) -1.0000 -0.0019 34. (0.00716) BD*( 1) C 1- H 20 ( 38.24%) 0.6183* C 1 s( 24.11%)p 3.14( 75.81%)d 0.00( 0.08%) 0.0000 -0.4910 -0.0038 0.0000 0.6618 -0.0047 -0.5030 -0.0045 -0.2587 0.0137 0.0216 0.0121 -0.0082 -0.0063 0.0096 ( 61.76%) -0.7859* H 20 s(100.00%) -1.0000 -0.0013 35. (0.01404) BD*( 1) C 2- C 3 ( 50.40%) 0.7099* C 2 s( 38.32%)p 1.61( 61.61%)d 0.00( 0.07%) 0.0000 0.6189 -0.0145 -0.0014 -0.4437 -0.0065 -0.1521 -0.0026 0.6288 0.0246 0.0014 -0.0202 -0.0062 0.0056 0.0143 ( 49.60%) -0.7043* C 3 s( 38.70%)p 1.58( 61.24%)d 0.00( 0.06%) 0.0000 0.6218 -0.0162 -0.0002 0.2966 0.0111 -0.0087 0.0118 -0.7236 -0.0225 -0.0012 -0.0180 -0.0026 0.0038 0.0172 36. (0.08429) BD*( 2) C 2- C 3 ( 51.70%) 0.7190* C 2 s( 0.49%)p99.99( 99.44%)d 0.15( 0.07%) 0.0000 0.0697 -0.0066 0.0006 0.5954 -0.0170 0.6223 -0.0187 0.5020 -0.0047 -0.0096 0.0066 0.0135 -0.0079 0.0187 ( 48.30%) -0.6950* C 3 s( 0.38%)p99.99( 99.56%)d 0.14( 0.06%) 0.0000 0.0617 -0.0051 0.0005 0.6943 -0.0115 0.6357 -0.0155 0.3300 -0.0126 0.0081 -0.0083 -0.0125 0.0088 -0.0136 37. (0.01715) BD*( 1) C 2- H 17 ( 38.42%) 0.6199* C 2 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0000 -0.5307 -0.0188 -0.0008 -0.6421 0.0052 0.5170 -0.0096 0.1938 0.0005 0.0245 0.0093 -0.0050 -0.0044 0.0112 ( 61.58%) -0.7847* H 17 s(100.00%) -1.0000 -0.0029 38. (0.02026) BD*( 1) C 3- C 4 ( 49.88%) 0.7063* C 3 s( 33.96%)p 1.94( 65.98%)d 0.00( 0.06%) 0.0000 -0.5827 0.0047 0.0002 -0.1723 0.0112 0.5442 -0.0057 -0.5774 -0.0204 0.0087 -0.0044 0.0201 0.0068 -0.0069 ( 50.12%) -0.7080* C 4 s( 34.30%)p 1.91( 65.64%)d 0.00( 0.06%) 0.0000 -0.5856 0.0044 0.0006 0.1704 0.0113 -0.4787 -0.0200 0.6306 -0.0045 0.0067 -0.0060 0.0177 0.0088 -0.0100 39. (0.01724) BD*( 1) C 3- H 16 ( 38.68%) 0.6220* C 3 s( 26.95%)p 2.71( 72.97%)d 0.00( 0.08%) 0.0000 -0.5188 -0.0189 -0.0005 0.6316 -0.0048 -0.5461 0.0112 -0.1799 0.0000 0.0248 0.0095 -0.0055 -0.0016 0.0104 ( 61.32%) -0.7830* H 16 s(100.00%) -1.0000 -0.0028 40. (0.01576) BD*( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 39.19%)p 1.55( 60.75%)d 0.00( 0.06%) 0.0000 0.6258 -0.0156 0.0000 0.2912 0.0075 -0.7209 -0.0245 -0.0453 0.0160 -0.0157 -0.0013 0.0024 -0.0161 -0.0103 ( 50.00%) -0.7071* C 5 s( 39.19%)p 1.55( 60.75%)d 0.00( 0.06%) 0.0000 0.6258 -0.0156 0.0000 -0.2912 -0.0075 0.7209 0.0245 -0.0453 0.0160 -0.0157 0.0013 -0.0024 -0.0161 -0.0103 41. (0.12046) BD*( 2) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0037 0.0007 -0.0003 -0.9281 0.0184 -0.3702 0.0092 -0.0269 -0.0016 0.0169 0.0016 0.0005 -0.0151 0.0005 ( 50.00%) -0.7071* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0037 -0.0007 0.0003 -0.9281 0.0184 -0.3702 0.0092 0.0269 0.0016 -0.0169 0.0016 0.0005 0.0151 -0.0005 42. (0.01270) BD*( 1) C 4- H 15 ( 38.54%) 0.6208* C 4 s( 26.49%)p 2.77( 73.43%)d 0.00( 0.09%) 0.0000 -0.5144 -0.0179 -0.0008 0.1541 -0.0040 -0.3352 0.0045 -0.7733 0.0104 0.0060 0.0086 -0.0159 0.0047 -0.0217 ( 61.46%) -0.7840* H 15 s(100.00%) -1.0000 -0.0018 43. (0.02026) BD*( 1) C 5- C 6 ( 50.12%) 0.7080* C 5 s( 34.30%)p 1.91( 65.64%)d 0.00( 0.06%) 0.0000 0.5856 -0.0044 -0.0006 0.1704 0.0113 -0.4787 -0.0200 -0.6306 0.0045 -0.0067 -0.0060 0.0177 -0.0088 0.0100 ( 49.88%) -0.7063* C 6 s( 33.96%)p 1.94( 65.98%)d 0.00( 0.06%) 0.0000 0.5827 -0.0047 -0.0002 -0.1723 0.0112 0.5442 -0.0057 0.5774 0.0204 -0.0087 -0.0044 0.0201 -0.0068 0.0069 44. (0.01270) BD*( 1) C 5- H 14 ( 38.54%) 0.6208* C 5 s( 26.49%)p 2.77( 73.43%)d 0.00( 0.09%) 0.0000 -0.5144 -0.0179 -0.0008 -0.1541 0.0040 0.3352 -0.0045 -0.7733 0.0104 0.0060 -0.0086 0.0159 0.0047 -0.0217 ( 61.46%) -0.7840* H 14 s(100.00%) -1.0000 -0.0018 45. (0.01404) BD*( 1) C 6- C 7 ( 49.60%) 0.7043* C 6 s( 38.70%)p 1.58( 61.24%)d 0.00( 0.06%) 0.0000 -0.6218 0.0162 0.0002 0.2966 0.0111 -0.0087 0.0118 0.7236 0.0225 0.0012 -0.0180 -0.0026 -0.0038 -0.0172 ( 50.40%) -0.7099* C 7 s( 38.32%)p 1.61( 61.61%)d 0.00( 0.07%) 0.0000 -0.6189 0.0145 0.0014 -0.4437 -0.0065 -0.1521 -0.0026 -0.6288 -0.0246 -0.0014 -0.0202 -0.0062 -0.0056 -0.0143 46. (0.08429) BD*( 2) C 6- C 7 ( 48.30%) 0.6950* C 6 s( 0.38%)p99.99( 99.56%)d 0.14( 0.06%) 0.0000 -0.0617 0.0051 -0.0005 0.6943 -0.0115 0.6357 -0.0155 -0.3300 0.0126 -0.0081 -0.0083 -0.0125 -0.0088 0.0136 ( 51.70%) -0.7190* C 7 s( 0.49%)p99.99( 99.44%)d 0.15( 0.07%) 0.0000 -0.0697 0.0066 -0.0006 0.5954 -0.0170 0.6223 -0.0187 -0.5020 0.0047 0.0096 0.0066 0.0135 0.0079 -0.0187 47. (0.01724) BD*( 1) C 6- H 13 ( 38.68%) 0.6220* C 6 s( 26.95%)p 2.71( 72.97%)d 0.00( 0.08%) 0.0000 -0.5188 -0.0189 -0.0005 -0.6316 0.0048 0.5461 -0.0112 -0.1799 0.0000 0.0248 -0.0095 0.0055 -0.0016 0.0104 ( 61.32%) -0.7830* H 13 s(100.00%) -1.0000 -0.0028 48. (0.00851) BD*( 1) C 7- C 8 ( 50.48%) 0.7105* C 7 s( 32.98%)p 2.03( 66.96%)d 0.00( 0.05%) 0.0000 0.5743 -0.0067 0.0005 0.1873 -0.0102 -0.5664 -0.0002 -0.5598 -0.0168 -0.0092 -0.0042 0.0190 -0.0080 0.0044 ( 49.52%) -0.7037* C 8 s( 29.10%)p 2.43( 70.85%)d 0.00( 0.06%) 0.0000 0.5392 -0.0129 -0.0002 -0.1846 -0.0074 0.5812 0.0091 0.5800 0.0037 -0.0064 -0.0065 0.0197 -0.0090 0.0047 49. (0.01715) BD*( 1) C 7- H 12 ( 38.42%) 0.6199* C 7 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0000 -0.5307 -0.0188 -0.0008 0.6421 -0.0052 -0.5170 0.0096 0.1938 0.0005 0.0245 -0.0093 0.0050 -0.0044 0.0112 ( 61.58%) -0.7847* H 12 s(100.00%) -1.0000 -0.0029 50. (0.01056) BD*( 1) C 8- H 9 ( 38.03%) 0.6167* C 8 s( 23.38%)p 3.27( 76.54%)d 0.00( 0.08%) 0.0000 -0.4835 -0.0037 -0.0001 -0.2246 -0.0048 -0.3781 0.0104 0.7562 0.0007 -0.0055 0.0100 0.0193 0.0046 -0.0175 ( 61.97%) -0.7872* H 9 s(100.00%) -1.0000 -0.0019 51. (0.00716) BD*( 1) C 8- H 10 ( 38.24%) 0.6183* C 8 s( 24.11%)p 3.14( 75.81%)d 0.00( 0.08%) 0.0000 -0.4910 -0.0038 0.0000 -0.6618 0.0047 0.5030 0.0045 -0.2587 0.0137 0.0216 -0.0121 0.0082 -0.0063 0.0096 ( 61.76%) -0.7859* H 10 s(100.00%) -1.0000 -0.0013 52. (0.01034) BD*( 1) C 8- H 11 ( 37.95%) 0.6160* C 8 s( 23.43%)p 3.26( 76.48%)d 0.00( 0.08%) 0.0000 -0.4841 -0.0037 -0.0001 0.6901 -0.0090 0.5148 0.0063 0.1531 0.0034 -0.0227 -0.0064 -0.0052 -0.0088 0.0129 ( 62.05%) -0.7877* H 11 s(100.00%) -1.0000 -0.0018 53. (0.00259) RY ( 1) C 1 s( 0.32%)p99.99( 93.41%)d19.60( 6.27%) 0.0000 -0.0024 0.0527 -0.0204 0.0133 0.6795 -0.0047 -0.2779 -0.0139 -0.6283 -0.1706 0.0381 0.0490 -0.0048 -0.1724 54. (0.00056) RY ( 2) C 1 s( 0.24%)p86.36( 20.41%)d99.99( 79.36%) 0.0000 -0.0007 0.0486 0.0006 -0.0153 -0.3253 -0.0175 -0.1967 -0.0085 -0.2428 0.3186 -0.4764 -0.2508 -0.3193 -0.5480 55. (0.00025) RY ( 3) C 1 s( 14.62%)p 5.49( 80.32%)d 0.35( 5.05%) 0.0000 -0.0066 0.3773 0.0618 0.0100 -0.2977 -0.0146 0.6690 0.0141 -0.5163 -0.1712 0.1178 0.0630 0.0303 -0.0496 56. (0.00003) RY ( 4) C 1 s( 6.29%)p11.36( 71.45%)d 3.54( 22.26%) 57. (0.00002) RY ( 5) C 1 s( 56.63%)p 0.15( 8.69%)d 0.61( 34.68%) 58. (0.00000) RY ( 6) C 1 s( 68.12%)p 0.20( 13.33%)d 0.27( 18.55%) 59. (0.00000) RY ( 7) C 1 s( 14.26%)p 0.30( 4.23%)d 5.71( 81.50%) 60. (0.00000) RY ( 8) C 1 s( 30.56%)p 0.03( 0.84%)d 2.25( 68.61%) 61. (0.00000) RY ( 9) C 1 s( 1.98%)p 0.69( 1.36%)d48.79( 96.66%) 62. (0.00000) RY (10) C 1 s( 6.96%)p 0.90( 6.28%)d12.46( 86.76%) 63. (0.00389) RY ( 1) C 2 s( 1.76%)p51.25( 90.03%)d 4.67( 8.21%) 0.0000 -0.0031 0.1310 -0.0200 -0.0136 -0.6298 0.0173 0.7073 0.0019 -0.0536 -0.1490 -0.0632 0.1614 0.0711 -0.1576 64. (0.00198) RY ( 2) C 2 s( 3.25%)p27.50( 89.52%)d 2.22( 7.22%) 0.0000 0.0024 0.1804 -0.0007 0.0097 0.6843 0.0110 0.5674 0.0290 -0.3225 0.1570 -0.1754 -0.0797 -0.0254 -0.0990 65. (0.00161) RY ( 3) C 2 s( 2.62%)p33.34( 87.18%)d 3.90( 10.20%) 0.0000 0.0057 0.1616 -0.0017 -0.0180 -0.1758 -0.0196 -0.2397 0.0101 -0.8847 -0.0308 0.0794 0.1500 0.0904 0.2531 66. (0.00024) RY ( 4) C 2 s( 36.24%)p 0.12( 4.28%)d 1.64( 59.48%) 0.0000 0.0010 0.5958 0.0863 -0.0216 0.1022 0.0099 -0.1760 0.0226 0.0161 -0.4850 0.3051 -0.0546 -0.1321 -0.4961 67. (0.00013) RY ( 5) C 2 s( 11.45%)p 1.05( 12.07%)d 6.68( 76.48%) 0.0000 0.0036 0.2860 -0.1809 0.0054 -0.2263 0.0116 -0.2570 -0.0015 -0.0569 0.4931 -0.5562 -0.1337 -0.1485 -0.4151 68. (0.00009) RY ( 6) C 2 s( 51.21%)p 0.05( 2.55%)d 0.90( 46.24%) 69. (0.00003) RY ( 7) C 2 s( 23.33%)p 0.41( 9.52%)d 2.88( 67.15%) 70. (0.00000) RY ( 8) C 2 s( 16.15%)p 0.09( 1.48%)d 5.10( 82.37%) 71. (0.00000) RY ( 9) C 2 s( 52.15%)p 0.07( 3.51%)d 0.85( 44.34%) 72. (0.00000) RY (10) C 2 s( 1.85%)p 0.07( 0.12%)d52.85( 98.02%) 73. (0.00532) RY ( 1) C 3 s( 1.16%)p80.41( 93.30%)d 4.78( 5.54%) 0.0000 0.0020 0.1068 -0.0135 0.0112 0.5288 -0.0238 -0.8027 -0.0008 -0.0915 -0.1195 -0.0384 0.1115 0.0411 -0.1598 74. (0.00247) RY ( 2) C 3 s( 1.13%)p82.95( 93.63%)d 4.65( 5.24%) 0.0000 0.0031 0.1061 0.0035 0.0182 0.0667 0.0155 -0.0226 -0.0204 0.9645 -0.0857 0.0067 0.1739 0.1044 0.0626 75. (0.00085) RY ( 3) C 3 s( 1.16%)p52.18( 60.71%)d32.77( 38.13%) 0.0000 0.0042 0.1058 -0.0203 -0.0121 -0.6303 -0.0109 -0.4386 -0.0219 0.1290 0.3295 -0.3623 -0.2317 -0.1643 -0.2466 76. (0.00027) RY ( 4) C 3 s( 12.27%)p 1.77( 21.67%)d 5.38( 66.06%) 0.0000 0.0032 0.3390 0.0886 0.0152 -0.4285 -0.0025 -0.1710 -0.0234 -0.0553 -0.4981 0.6361 -0.0043 0.0041 -0.0886 77. (0.00017) RY ( 5) C 3 s( 80.61%)p 0.13( 10.12%)d 0.12( 9.27%) 0.0000 0.0017 0.8933 -0.0895 0.0168 0.1470 -0.0118 0.2621 0.0012 -0.1024 0.1059 -0.2378 0.0607 0.0780 -0.1233 78. (0.00008) RY ( 6) C 3 s( 6.48%)p 2.07( 13.44%)d12.35( 80.08%) 79. (0.00004) RY ( 7) C 3 s( 84.78%)p 0.02( 1.90%)d 0.16( 13.32%) 80. (0.00001) RY ( 8) C 3 s( 5.96%)p 0.73( 4.36%)d15.05( 89.68%) 81. (0.00000) RY ( 9) C 3 s( 0.81%)p 1.34( 1.08%)d99.99( 98.12%) 82. (0.00000) RY (10) C 3 s( 5.65%)p 0.01( 0.05%)d16.69( 94.30%) 83. (0.00549) RY ( 1) C 4 s( 0.23%)p99.99( 95.35%)d18.93( 4.42%) 0.0000 0.0048 0.0479 -0.0040 0.0080 0.3690 -0.0006 -0.2750 -0.0239 -0.8609 0.0642 -0.0908 0.1431 0.0079 0.1062 84. (0.00244) RY ( 2) C 4 s( 1.93%)p48.76( 94.34%)d 1.93( 3.73%) 0.0000 0.0068 0.1388 -0.0061 0.0009 -0.7021 -0.0299 0.5039 0.0036 -0.4422 -0.0971 0.0293 0.1474 0.0692 -0.0223 85. (0.00106) RY ( 3) C 4 s( 0.06%)p99.99( 73.14%)d99.99( 26.80%) 0.0000 0.0051 -0.0088 0.0227 0.0271 0.4384 -0.0056 0.7313 0.0118 -0.0579 0.2863 -0.2079 -0.2351 -0.2759 -0.1071 86. (0.00042) RY ( 4) C 4 s( 9.20%)p 1.67( 15.36%)d 8.20( 75.44%) 0.0000 0.0012 0.3011 0.0369 0.0054 0.2776 -0.0227 0.2701 -0.0052 0.0551 -0.2554 0.3127 -0.1037 0.5064 0.5693 87. (0.00012) RY ( 5) C 4 s( 79.72%)p 0.04( 3.40%)d 0.21( 16.88%) 0.0000 0.0026 0.8451 -0.2882 0.0089 -0.0643 -0.0059 -0.1670 -0.0090 0.0422 0.2600 0.1028 -0.1698 -0.2336 -0.0851 88. (0.00011) RY ( 6) C 4 s( 9.49%)p 1.07( 10.16%)d 8.47( 80.36%) 0.0000 -0.0011 0.3018 -0.0611 -0.0073 0.2631 0.0080 0.1245 -0.0162 0.1284 -0.4777 -0.2919 0.5557 0.1147 -0.4101 89. (0.00004) RY ( 7) C 4 s( 83.92%)p 0.01( 0.96%)d 0.18( 15.12%) 90. (0.00000) RY ( 8) C 4 s( 13.86%)p 0.26( 3.54%)d 5.96( 82.60%) 91. (0.00000) RY ( 9) C 4 s( 0.09%)p 1.94( 0.16%)d99.99( 99.75%) 92. (0.00000) RY (10) C 4 s( 1.52%)p 2.52( 3.83%)d62.37( 94.65%) 93. (0.00549) RY ( 1) C 5 s( 0.23%)p99.99( 95.35%)d18.93( 4.42%) 0.0000 0.0048 0.0479 -0.0040 -0.0080 -0.3690 0.0006 0.2750 -0.0239 -0.8609 0.0642 0.0908 -0.1431 0.0079 0.1062 94. (0.00244) RY ( 2) C 5 s( 1.93%)p48.76( 94.34%)d 1.93( 3.73%) 0.0000 0.0068 0.1388 -0.0061 -0.0009 0.7021 0.0299 -0.5039 0.0036 -0.4422 -0.0971 -0.0293 -0.1474 0.0692 -0.0223 95. (0.00106) RY ( 3) C 5 s( 0.06%)p99.99( 73.14%)d99.99( 26.80%) 0.0000 0.0051 -0.0088 0.0227 -0.0271 -0.4384 0.0056 -0.7313 0.0118 -0.0579 0.2863 0.2079 0.2351 -0.2759 -0.1071 96. (0.00042) RY ( 4) C 5 s( 9.20%)p 1.67( 15.36%)d 8.20( 75.44%) 0.0000 0.0012 0.3011 0.0369 -0.0054 -0.2776 0.0227 -0.2701 -0.0052 0.0551 -0.2554 -0.3127 0.1037 0.5064 0.5693 97. (0.00012) RY ( 5) C 5 s( 79.72%)p 0.04( 3.40%)d 0.21( 16.88%) 0.0000 0.0026 0.8451 -0.2882 -0.0089 0.0643 0.0059 0.1670 -0.0090 0.0422 0.2600 -0.1028 0.1698 -0.2336 -0.0851 98. (0.00011) RY ( 6) C 5 s( 9.49%)p 1.07( 10.16%)d 8.47( 80.36%) 0.0000 -0.0011 0.3018 -0.0611 0.0073 -0.2631 -0.0080 -0.1245 -0.0162 0.1284 -0.4777 0.2919 -0.5557 0.1147 -0.4101 99. (0.00004) RY ( 7) C 5 s( 83.92%)p 0.01( 0.96%)d 0.18( 15.12%) 100. (0.00000) RY ( 8) C 5 s( 13.86%)p 0.26( 3.54%)d 5.96( 82.60%) 101. (0.00000) RY ( 9) C 5 s( 0.09%)p 1.94( 0.16%)d99.99( 99.75%) 102. (0.00000) RY (10) C 5 s( 1.52%)p 2.52( 3.83%)d62.37( 94.65%) 103. (0.00532) RY ( 1) C 6 s( 1.16%)p80.41( 93.30%)d 4.78( 5.54%) 0.0000 0.0020 0.1068 -0.0135 -0.0112 -0.5288 0.0238 0.8027 -0.0008 -0.0915 -0.1195 0.0384 -0.1115 0.0411 -0.1598 104. (0.00247) RY ( 2) C 6 s( 1.13%)p82.95( 93.63%)d 4.65( 5.24%) 0.0000 0.0031 0.1061 0.0035 -0.0182 -0.0667 -0.0155 0.0226 -0.0204 0.9645 -0.0857 -0.0067 -0.1739 0.1044 0.0626 105. (0.00085) RY ( 3) C 6 s( 1.16%)p52.18( 60.71%)d32.77( 38.13%) 0.0000 0.0042 0.1058 -0.0203 0.0121 0.6303 0.0109 0.4386 -0.0219 0.1290 0.3295 0.3623 0.2317 -0.1643 -0.2466 106. (0.00027) RY ( 4) C 6 s( 12.27%)p 1.77( 21.67%)d 5.38( 66.06%) 0.0000 0.0032 0.3390 0.0886 -0.0152 0.4285 0.0025 0.1710 -0.0234 -0.0553 -0.4981 -0.6361 0.0043 0.0041 -0.0886 107. (0.00017) RY ( 5) C 6 s( 80.61%)p 0.13( 10.12%)d 0.12( 9.27%) 0.0000 0.0017 0.8933 -0.0895 -0.0168 -0.1470 0.0118 -0.2621 0.0012 -0.1024 0.1059 0.2378 -0.0607 0.0780 -0.1233 108. (0.00008) RY ( 6) C 6 s( 6.48%)p 2.07( 13.44%)d12.35( 80.08%) 109. (0.00004) RY ( 7) C 6 s( 84.78%)p 0.02( 1.90%)d 0.16( 13.32%) 110. (0.00001) RY ( 8) C 6 s( 5.96%)p 0.73( 4.36%)d15.05( 89.68%) 111. (0.00000) RY ( 9) C 6 s( 0.81%)p 1.34( 1.08%)d99.99( 98.12%) 112. (0.00000) RY (10) C 6 s( 5.65%)p 0.01( 0.05%)d16.69( 94.30%) 113. (0.00389) RY ( 1) C 7 s( 1.76%)p51.25( 90.03%)d 4.67( 8.21%) 0.0000 -0.0031 0.1310 -0.0200 0.0136 0.6298 -0.0173 -0.7073 0.0019 -0.0536 -0.1490 0.0632 -0.1614 0.0711 -0.1576 114. (0.00198) RY ( 2) C 7 s( 3.25%)p27.50( 89.52%)d 2.22( 7.22%) 0.0000 0.0024 0.1804 -0.0007 -0.0097 -0.6843 -0.0110 -0.5674 0.0290 -0.3225 0.1570 0.1754 0.0797 -0.0254 -0.0990 115. (0.00161) RY ( 3) C 7 s( 2.62%)p33.34( 87.18%)d 3.90( 10.20%) 0.0000 0.0057 0.1616 -0.0017 0.0180 0.1758 0.0196 0.2397 0.0101 -0.8847 -0.0308 -0.0794 -0.1500 0.0904 0.2531 116. (0.00024) RY ( 4) C 7 s( 36.24%)p 0.12( 4.28%)d 1.64( 59.48%) 0.0000 0.0010 0.5958 0.0863 0.0216 -0.1022 -0.0099 0.1760 0.0226 0.0161 -0.4850 -0.3051 0.0546 -0.1321 -0.4961 117. (0.00013) RY ( 5) C 7 s( 11.45%)p 1.05( 12.07%)d 6.68( 76.48%) 0.0000 0.0036 0.2860 -0.1809 -0.0054 0.2263 -0.0116 0.2570 -0.0015 -0.0569 0.4931 0.5562 0.1337 -0.1485 -0.4151 118. (0.00009) RY ( 6) C 7 s( 51.21%)p 0.05( 2.55%)d 0.90( 46.24%) 119. (0.00003) RY ( 7) C 7 s( 23.33%)p 0.41( 9.52%)d 2.88( 67.15%) 120. (0.00000) RY ( 8) C 7 s( 16.15%)p 0.09( 1.48%)d 5.10( 82.37%) 121. (0.00000) RY ( 9) C 7 s( 52.15%)p 0.07( 3.51%)d 0.85( 44.34%) 122. (0.00000) RY (10) C 7 s( 1.85%)p 0.07( 0.12%)d52.85( 98.02%) 123. (0.00259) RY ( 1) C 8 s( 0.32%)p99.99( 93.41%)d19.60( 6.27%) 0.0000 -0.0024 0.0527 -0.0204 -0.0133 -0.6795 0.0047 0.2779 -0.0139 -0.6283 -0.1706 -0.0381 -0.0490 -0.0048 -0.1724 124. (0.00056) RY ( 2) C 8 s( 0.24%)p86.36( 20.41%)d99.99( 79.36%) 0.0000 -0.0007 0.0486 0.0006 0.0153 0.3253 0.0175 0.1967 -0.0085 -0.2428 0.3186 0.4764 0.2508 -0.3193 -0.5480 125. (0.00025) RY ( 3) C 8 s( 14.62%)p 5.49( 80.32%)d 0.35( 5.05%) 0.0000 -0.0066 0.3773 0.0618 -0.0100 0.2977 0.0146 -0.6690 0.0141 -0.5163 -0.1712 -0.1178 -0.0630 0.0303 -0.0496 126. (0.00003) RY ( 4) C 8 s( 6.29%)p11.36( 71.45%)d 3.54( 22.26%) 127. (0.00002) RY ( 5) C 8 s( 56.63%)p 0.15( 8.69%)d 0.61( 34.68%) 128. (0.00000) RY ( 6) C 8 s( 68.12%)p 0.20( 13.33%)d 0.27( 18.55%) 129. (0.00000) RY ( 7) C 8 s( 14.26%)p 0.30( 4.23%)d 5.71( 81.50%) 130. (0.00000) RY ( 8) C 8 s( 30.56%)p 0.03( 0.84%)d 2.25( 68.61%) 131. (0.00000) RY ( 9) C 8 s( 1.98%)p 0.69( 1.36%)d48.79( 96.66%) 132. (0.00000) RY (10) C 8 s( 6.96%)p 0.90( 6.28%)d12.46( 86.76%) 133. (0.00117) RY ( 1) H 9 s(100.00%) -0.0019 1.0000 134. (0.00104) RY ( 1) H 10 s(100.00%) -0.0013 1.0000 135. (0.00111) RY ( 1) H 11 s(100.00%) -0.0018 1.0000 136. (0.00127) RY ( 1) H 12 s(100.00%) -0.0029 1.0000 137. (0.00140) RY ( 1) H 13 s(100.00%) -0.0028 1.0000 138. (0.00126) RY ( 1) H 14 s(100.00%) -0.0018 1.0000 139. (0.00126) RY ( 1) H 15 s(100.00%) -0.0018 1.0000 140. (0.00140) RY ( 1) H 16 s(100.00%) -0.0028 1.0000 141. (0.00127) RY ( 1) H 17 s(100.00%) -0.0029 1.0000 142. (0.00111) RY ( 1) H 18 s(100.00%) -0.0018 1.0000 143. (0.00117) RY ( 1) H 19 s(100.00%) -0.0019 1.0000 144. (0.00104) RY ( 1) H 20 s(100.00%) -0.0013 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 =============================================================================== 13. BD ( 1) C 2- C 3 29.1 192.2 36.1 197.1 7.5 156.5 0.0 7.7 14. BD ( 2) C 2- C 3 29.1 192.2 56.9 47.3 81.7 73.1 41.7 81.4 16. BD ( 1) C 3- C 4 42.1 288.1 43.9 287.9 1.8 140.2 110.0 2.6 18. BD ( 1) C 4- C 5 90.0 291.8 91.9 291.9 1.9 91.9 111.9 1.9 19. BD ( 2) C 4- C 5 90.0 291.8 91.3 202.5 89.3 91.3 22.5 89.3 21. BD ( 1) C 5- C 6 137.9 288.1 140.2 290.0 2.6 43.9 107.9 1.8 23. BD ( 1) C 6- C 7 150.9 192.2 156.5 180.0 7.7 36.1 17.1 7.5 24. BD ( 2) C 6- C 7 150.9 192.2 73.1 221.7 81.4 56.9 227.3 81.7 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 9. BD ( 1) C 1- C 2 35. BD*( 1) C 2- C 3 1.44 1.20 0.037 9. BD ( 1) C 1- C 2 38. BD*( 1) C 3- C 4 3.23 1.04 0.052 9. BD ( 1) C 1- C 2 73. RY ( 1) C 3 2.06 1.68 0.052 10. BD ( 1) C 1- H 18 35. BD*( 1) C 2- C 3 1.67 1.14 0.039 10. BD ( 1) C 1- H 18 36. BD*( 2) C 2- C 3 3.04 0.54 0.036 10. BD ( 1) C 1- H 18 64. RY ( 2) C 2 0.74 1.26 0.027 11. BD ( 1) C 1- H 19 35. BD*( 1) C 2- C 3 0.96 1.14 0.030 11. BD ( 1) C 1- H 19 36. BD*( 2) C 2- C 3 4.51 0.54 0.044 11. BD ( 1) C 1- H 19 65. RY ( 3) C 2 0.69 1.27 0.026 12. BD ( 1) C 1- H 20 37. BD*( 1) C 2- H 17 2.95 0.95 0.047 13. BD ( 1) C 2- C 3 31. BD*( 1) C 1- C 2 1.13 1.04 0.031 13. BD ( 1) C 2- C 3 37. BD*( 1) C 2- H 17 1.17 1.08 0.032 13. BD ( 1) C 2- C 3 38. BD*( 1) C 3- C 4 1.88 1.10 0.041 13. BD ( 1) C 2- C 3 39. BD*( 1) C 3- H 16 1.32 1.07 0.034 13. BD ( 1) C 2- C 3 42. BD*( 1) C 4- H 15 0.68 1.07 0.024 13. BD ( 1) C 2- C 3 53. RY ( 1) C 1 1.19 1.37 0.036 13. BD ( 1) C 2- C 3 83. RY ( 1) C 4 1.14 1.71 0.040 13. BD ( 1) C 2- C 3 84. RY ( 2) C 4 0.66 1.41 0.027 14. BD ( 2) C 2- C 3 32. BD*( 1) C 1- H 18 2.40 0.70 0.037 14. BD ( 2) C 2- C 3 33. BD*( 1) C 1- H 19 2.94 0.70 0.041 14. BD ( 2) C 2- C 3 40. BD*( 1) C 4- C 5 0.84 0.93 0.025 14. BD ( 2) C 2- C 3 41. BD*( 2) C 4- C 5 11.53 0.32 0.054 14. BD ( 2) C 2- C 3 42. BD*( 1) C 4- H 15 0.83 0.73 0.022 14. BD ( 2) C 2- C 3 85. RY ( 3) C 4 0.89 1.30 0.030 15. BD ( 1) C 2- H 17 34. BD*( 1) C 1- H 20 2.05 0.92 0.039 15. BD ( 1) C 2- H 17 35. BD*( 1) C 2- C 3 0.63 1.14 0.024 15. BD ( 1) C 2- H 17 39. BD*( 1) C 3- H 16 4.14 0.94 0.056 15. BD ( 1) C 2- H 17 53. RY ( 1) C 1 0.70 1.24 0.026 15. BD ( 1) C 2- H 17 73. RY ( 1) C 3 0.81 1.62 0.032 15. BD ( 1) C 2- H 17 74. RY ( 2) C 3 0.65 1.26 0.026 16. BD ( 1) C 3- C 4 31. BD*( 1) C 1- C 2 2.70 0.99 0.046 16. BD ( 1) C 3- C 4 35. BD*( 1) C 2- C 3 1.87 1.22 0.043 16. BD ( 1) C 3- C 4 40. BD*( 1) C 4- C 5 1.82 1.22 0.042 16. BD ( 1) C 3- C 4 44. BD*( 1) C 5- H 14 1.53 1.02 0.035 16. BD ( 1) C 3- C 4 63. RY ( 1) C 2 1.95 1.72 0.052 16. BD ( 1) C 3- C 4 93. RY ( 1) C 5 1.13 1.66 0.039 16. BD ( 1) C 3- C 4 94. RY ( 2) C 5 1.13 1.36 0.035 17. BD ( 1) C 3- H 16 35. BD*( 1) C 2- C 3 0.69 1.14 0.025 17. BD ( 1) C 3- H 16 37. BD*( 1) C 2- H 17 4.22 0.95 0.057 17. BD ( 1) C 3- H 16 40. BD*( 1) C 4- C 5 2.88 1.14 0.051 17. BD ( 1) C 3- H 16 41. BD*( 2) C 4- C 5 0.95 0.53 0.020 17. BD ( 1) C 3- H 16 63. RY ( 1) C 2 0.85 1.64 0.033 17. BD ( 1) C 3- H 16 83. RY ( 1) C 4 0.81 1.58 0.032 18. BD ( 1) C 4- C 5 38. BD*( 1) C 3- C 4 1.89 1.10 0.041 18. BD ( 1) C 4- C 5 39. BD*( 1) C 3- H 16 0.63 1.07 0.023 18. BD ( 1) C 4- C 5 42. BD*( 1) C 4- H 15 1.17 1.07 0.032 18. BD ( 1) C 4- C 5 43. BD*( 1) C 5- C 6 1.89 1.10 0.041 18. BD ( 1) C 4- C 5 44. BD*( 1) C 5- H 14 1.17 1.07 0.032 18. BD ( 1) C 4- C 5 47. BD*( 1) C 6- H 13 0.63 1.07 0.023 18. BD ( 1) C 4- C 5 73. RY ( 1) C 3 0.71 1.75 0.031 18. BD ( 1) C 4- C 5 74. RY ( 2) C 3 0.97 1.39 0.033 18. BD ( 1) C 4- C 5 103. RY ( 1) C 6 0.71 1.75 0.031 18. BD ( 1) C 4- C 5 104. RY ( 2) C 6 0.97 1.39 0.033 18. BD ( 1) C 4- C 5 138. RY ( 1) H 14 0.66 1.22 0.025 18. BD ( 1) C 4- C 5 139. RY ( 1) H 15 0.66 1.22 0.025 19. BD ( 2) C 4- C 5 36. BD*( 2) C 2- C 3 9.85 0.32 0.050 19. BD ( 2) C 4- C 5 39. BD*( 1) C 3- H 16 0.95 0.72 0.023 19. BD ( 2) C 4- C 5 46. BD*( 2) C 6- C 7 9.85 0.32 0.050 19. BD ( 2) C 4- C 5 47. BD*( 1) C 6- H 13 0.95 0.72 0.023 19. BD ( 2) C 4- C 5 75. RY ( 3) C 3 0.84 1.45 0.031 19. BD ( 2) C 4- C 5 105. RY ( 3) C 6 0.84 1.45 0.031 20. BD ( 1) C 4- H 15 35. BD*( 1) C 2- C 3 3.05 1.14 0.053 20. BD ( 1) C 4- H 15 36. BD*( 2) C 2- C 3 0.93 0.54 0.020 20. BD ( 1) C 4- H 15 40. BD*( 1) C 4- C 5 0.75 1.13 0.026 20. BD ( 1) C 4- H 15 43. BD*( 1) C 5- C 6 6.01 0.97 0.068 20. BD ( 1) C 4- H 15 44. BD*( 1) C 5- H 14 0.61 0.94 0.021 20. BD ( 1) C 4- H 15 73. RY ( 1) C 3 0.67 1.61 0.029 20. BD ( 1) C 4- H 15 93. RY ( 1) C 5 1.25 1.58 0.040 21. BD ( 1) C 5- C 6 40. BD*( 1) C 4- C 5 1.82 1.22 0.042 21. BD ( 1) C 5- C 6 42. BD*( 1) C 4- H 15 1.53 1.02 0.035 21. BD ( 1) C 5- C 6 45. BD*( 1) C 6- C 7 1.87 1.22 0.043 21. BD ( 1) C 5- C 6 48. BD*( 1) C 7- C 8 2.70 0.99 0.046 21. BD ( 1) C 5- C 6 83. RY ( 1) C 4 1.13 1.66 0.039 21. BD ( 1) C 5- C 6 84. RY ( 2) C 4 1.13 1.36 0.035 21. BD ( 1) C 5- C 6 113. RY ( 1) C 7 1.95 1.72 0.052 22. BD ( 1) C 5- H 14 38. BD*( 1) C 3- C 4 6.01 0.97 0.068 22. BD ( 1) C 5- H 14 40. BD*( 1) C 4- C 5 0.75 1.13 0.026 22. BD ( 1) C 5- H 14 42. BD*( 1) C 4- H 15 0.61 0.94 0.021 22. BD ( 1) C 5- H 14 45. BD*( 1) C 6- C 7 3.05 1.14 0.053 22. BD ( 1) C 5- H 14 46. BD*( 2) C 6- C 7 0.93 0.54 0.020 22. BD ( 1) C 5- H 14 83. RY ( 1) C 4 1.25 1.58 0.040 22. BD ( 1) C 5- H 14 103. RY ( 1) C 6 0.67 1.61 0.029 23. BD ( 1) C 6- C 7 43. BD*( 1) C 5- C 6 1.88 1.10 0.041 23. BD ( 1) C 6- C 7 44. BD*( 1) C 5- H 14 0.68 1.07 0.024 23. BD ( 1) C 6- C 7 47. BD*( 1) C 6- H 13 1.32 1.07 0.034 23. BD ( 1) C 6- C 7 48. BD*( 1) C 7- C 8 1.13 1.04 0.031 23. BD ( 1) C 6- C 7 49. BD*( 1) C 7- H 12 1.17 1.08 0.032 23. BD ( 1) C 6- C 7 93. RY ( 1) C 5 1.14 1.71 0.040 23. BD ( 1) C 6- C 7 94. RY ( 2) C 5 0.66 1.41 0.027 23. BD ( 1) C 6- C 7 123. RY ( 1) C 8 1.19 1.37 0.036 24. BD ( 2) C 6- C 7 40. BD*( 1) C 4- C 5 0.84 0.93 0.025 24. BD ( 2) C 6- C 7 41. BD*( 2) C 4- C 5 11.53 0.32 0.054 24. BD ( 2) C 6- C 7 44. BD*( 1) C 5- H 14 0.83 0.73 0.022 24. BD ( 2) C 6- C 7 50. BD*( 1) C 8- H 9 2.94 0.70 0.041 24. BD ( 2) C 6- C 7 52. BD*( 1) C 8- H 11 2.40 0.70 0.037 24. BD ( 2) C 6- C 7 95. RY ( 3) C 5 0.89 1.30 0.030 25. BD ( 1) C 6- H 13 40. BD*( 1) C 4- C 5 2.88 1.14 0.051 25. BD ( 1) C 6- H 13 41. BD*( 2) C 4- C 5 0.95 0.53 0.020 25. BD ( 1) C 6- H 13 45. BD*( 1) C 6- C 7 0.69 1.14 0.025 25. BD ( 1) C 6- H 13 49. BD*( 1) C 7- H 12 4.22 0.95 0.057 25. BD ( 1) C 6- H 13 93. RY ( 1) C 5 0.81 1.58 0.032 25. BD ( 1) C 6- H 13 113. RY ( 1) C 7 0.85 1.64 0.033 26. BD ( 1) C 7- C 8 43. BD*( 1) C 5- C 6 3.23 1.04 0.052 26. BD ( 1) C 7- C 8 45. BD*( 1) C 6- C 7 1.44 1.20 0.037 26. BD ( 1) C 7- C 8 103. RY ( 1) C 6 2.06 1.68 0.052 27. BD ( 1) C 7- H 12 45. BD*( 1) C 6- C 7 0.63 1.14 0.024 27. BD ( 1) C 7- H 12 47. BD*( 1) C 6- H 13 4.14 0.94 0.056 27. BD ( 1) C 7- H 12 51. BD*( 1) C 8- H 10 2.05 0.92 0.039 27. BD ( 1) C 7- H 12 103. RY ( 1) C 6 0.81 1.62 0.032 27. BD ( 1) C 7- H 12 104. RY ( 2) C 6 0.65 1.26 0.026 27. BD ( 1) C 7- H 12 123. RY ( 1) C 8 0.70 1.24 0.026 28. BD ( 1) C 8- H 9 45. BD*( 1) C 6- C 7 0.96 1.14 0.030 28. BD ( 1) C 8- H 9 46. BD*( 2) C 6- C 7 4.51 0.54 0.044 28. BD ( 1) C 8- H 9 115. RY ( 3) C 7 0.69 1.27 0.026 29. BD ( 1) C 8- H 10 49. BD*( 1) C 7- H 12 2.95 0.95 0.047 30. BD ( 1) C 8- H 11 45. BD*( 1) C 6- C 7 1.67 1.14 0.039 30. BD ( 1) C 8- H 11 46. BD*( 2) C 6- C 7 3.04 0.54 0.036 30. BD ( 1) C 8- H 11 114. RY ( 2) C 7 0.74 1.26 0.027 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H12) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.18089 2. CR ( 1) C 2 2.00000 -10.18352 3. CR ( 1) C 3 2.00000 -10.18084 4. CR ( 1) C 4 2.00000 -10.18415 5. CR ( 1) C 5 2.00000 -10.18415 6. CR ( 1) C 6 2.00000 -10.18084 7. CR ( 1) C 7 2.00000 -10.18352 8. CR ( 1) C 8 1.99999 -10.18089 9. BD ( 1) C 1- C 2 1.98768 -0.52968 38(v),73(v),35(g) 10. BD ( 1) C 1- H 18 1.97945 -0.46226 36(v),35(v),64(v) 11. BD ( 1) C 1- H 19 1.97887 -0.46243 36(v),35(v),65(v) 12. BD ( 1) C 1- H 20 1.99102 -0.46444 37(v) 13. BD ( 1) C 2- C 3 1.98552 -0.59526 38(g),39(g),53(v),37(g) 83(v),31(g),42(v),84(v) 14. BD ( 2) C 2- C 3 1.91806 -0.25537 41(v),33(v),32(v),85(v) 40(v),42(v) 15. BD ( 1) C 2- H 17 1.97866 -0.46803 39(v),34(v),73(v),53(v) 74(v),35(g) 16. BD ( 1) C 3- C 4 1.98071 -0.54530 31(v),63(v),35(g),40(g) 44(v),93(v),94(v) 17. BD ( 1) C 3- H 16 1.97695 -0.46449 37(v),40(v),41(v),63(v) 83(v),35(g) 18. BD ( 1) C 4- C 5 1.98349 -0.59706 38(g),43(g),42(g),44(g) 74(v),104(v),73(v),103(v) 138(v),139(v),39(v),47(v) 19. BD ( 2) C 4- C 5 1.89966 -0.24868 36(v),46(v),39(v),47(v) 75(v),105(v) 20. BD ( 1) C 4- H 15 1.97357 -0.46112 43(v),35(v),93(v),36(v) 40(g),73(v),44(v) 21. BD ( 1) C 5- C 6 1.98071 -0.54530 48(v),113(v),45(g),40(g) 42(v),83(v),84(v) 22. BD ( 1) C 5- H 14 1.97357 -0.46112 38(v),45(v),83(v),46(v) 40(g),103(v),42(v) 23. BD ( 1) C 6- C 7 1.98552 -0.59526 43(g),47(g),123(v),49(g) 93(v),48(g),44(v),94(v) 24. BD ( 2) C 6- C 7 1.91806 -0.25537 41(v),50(v),52(v),95(v) 40(v),44(v) 25. BD ( 1) C 6- H 13 1.97695 -0.46449 49(v),40(v),41(v),113(v) 93(v),45(g) 26. BD ( 1) C 7- C 8 1.98768 -0.52968 43(v),103(v),45(g) 27. BD ( 1) C 7- H 12 1.97866 -0.46803 47(v),51(v),103(v),123(v) 104(v),45(g) 28. BD ( 1) C 8- H 9 1.97887 -0.46243 46(v),45(v),115(v) 29. BD ( 1) C 8- H 10 1.99102 -0.46444 49(v) 30. BD ( 1) C 8- H 11 1.97945 -0.46226 46(v),45(v),114(v) ------ non-Lewis ---------------------------------- 31. BD*( 1) C 1- C 2 0.00851 0.44331 32. BD*( 1) C 1- H 18 0.01034 0.44875 33. BD*( 1) C 1- H 19 0.01056 0.44723 34. BD*( 1) C 1- H 20 0.00716 0.45605 35. BD*( 1) C 2- C 3 0.01404 0.67504 36. BD*( 2) C 2- C 3 0.08429 0.07461 37. BD*( 1) C 2- H 17 0.01715 0.48911 38. BD*( 1) C 3- C 4 0.02026 0.50730 39. BD*( 1) C 3- H 16 0.01724 0.47288 40. BD*( 1) C 4- C 5 0.01576 0.67114 41. BD*( 2) C 4- C 5 0.12046 0.06581 42. BD*( 1) C 4- H 15 0.01270 0.47748 43. BD*( 1) C 5- C 6 0.02026 0.50730 44. BD*( 1) C 5- H 14 0.01270 0.47748 45. BD*( 1) C 6- C 7 0.01404 0.67504 46. BD*( 2) C 6- C 7 0.08429 0.07461 47. BD*( 1) C 6- H 13 0.01724 0.47288 48. BD*( 1) C 7- C 8 0.00851 0.44331 49. BD*( 1) C 7- H 12 0.01715 0.48911 50. BD*( 1) C 8- H 9 0.01056 0.44723 51. BD*( 1) C 8- H 10 0.00716 0.45605 52. BD*( 1) C 8- H 11 0.01034 0.44875 53. RY ( 1) C 1 0.00259 0.77033 54. RY ( 2) C 1 0.00056 1.79417 55. RY ( 3) C 1 0.00025 0.75317 56. RY ( 4) C 1 0.00003 1.13429 57. RY ( 5) C 1 0.00002 2.57794 58. RY ( 6) C 1 0.00000 1.45117 59. RY ( 7) C 1 0.00000 2.38978 60. RY ( 8) C 1 0.00000 2.71270 61. RY ( 9) C 1 0.00000 1.93469 62. RY (10) C 1 0.00000 2.06049 63. RY ( 1) C 2 0.00389 1.17520 64. RY ( 2) C 2 0.00198 0.79977 65. RY ( 3) C 2 0.00161 0.80721 66. RY ( 4) C 2 0.00024 1.91042 67. RY ( 5) C 2 0.00013 1.74536 68. RY ( 6) C 2 0.00009 2.67621 69. RY ( 7) C 2 0.00003 1.77461 70. RY ( 8) C 2 0.00000 2.38243 71. RY ( 9) C 2 0.00000 2.89247 72. RY (10) C 2 0.00000 2.10245 73. RY ( 1) C 3 0.00532 1.15087 74. RY ( 2) C 3 0.00247 0.79577 75. RY ( 3) C 3 0.00085 1.19682 76. RY ( 4) C 3 0.00027 1.83183 77. RY ( 5) C 3 0.00017 1.10540 78. RY ( 6) C 3 0.00008 2.14163 79. RY ( 7) C 3 0.00004 3.73648 80. RY ( 8) C 3 0.00001 2.43351 81. RY ( 9) C 3 0.00000 2.08194 82. RY (10) C 3 0.00000 1.97124 83. RY ( 1) C 4 0.00549 1.11882 84. RY ( 2) C 4 0.00244 0.81012 85. RY ( 3) C 4 0.00106 1.04046 86. RY ( 4) C 4 0.00042 1.84499 87. RY ( 5) C 4 0.00012 1.14769 88. RY ( 6) C 4 0.00011 1.95848 89. RY ( 7) C 4 0.00004 4.02966 90. RY ( 8) C 4 0.00000 2.46824 91. RY ( 9) C 4 0.00000 2.14942 92. RY (10) C 4 0.00000 1.86441 93. RY ( 1) C 5 0.00549 1.11882 94. RY ( 2) C 5 0.00244 0.81012 95. RY ( 3) C 5 0.00106 1.04046 96. RY ( 4) C 5 0.00042 1.84499 97. RY ( 5) C 5 0.00012 1.14769 98. RY ( 6) C 5 0.00011 1.95848 99. RY ( 7) C 5 0.00004 4.02966 100. RY ( 8) C 5 0.00000 2.46824 101. RY ( 9) C 5 0.00000 2.14942 102. RY (10) C 5 0.00000 1.86441 103. RY ( 1) C 6 0.00532 1.15087 104. RY ( 2) C 6 0.00247 0.79577 105. RY ( 3) C 6 0.00085 1.19682 106. RY ( 4) C 6 0.00027 1.83183 107. RY ( 5) C 6 0.00017 1.10540 108. RY ( 6) C 6 0.00008 2.14163 109. RY ( 7) C 6 0.00004 3.73648 110. RY ( 8) C 6 0.00001 2.43351 111. RY ( 9) C 6 0.00000 2.08194 112. RY (10) C 6 0.00000 1.97124 113. RY ( 1) C 7 0.00389 1.17520 114. RY ( 2) C 7 0.00198 0.79977 115. RY ( 3) C 7 0.00161 0.80721 116. RY ( 4) C 7 0.00024 1.91042 117. RY ( 5) C 7 0.00013 1.74536 118. RY ( 6) C 7 0.00009 2.67621 119. RY ( 7) C 7 0.00003 1.77461 120. RY ( 8) C 7 0.00000 2.38243 121. RY ( 9) C 7 0.00000 2.89247 122. RY (10) C 7 0.00000 2.10245 123. RY ( 1) C 8 0.00259 0.77033 124. RY ( 2) C 8 0.00056 1.79417 125. RY ( 3) C 8 0.00025 0.75317 126. RY ( 4) C 8 0.00003 1.13429 127. RY ( 5) C 8 0.00002 2.57794 128. RY ( 6) C 8 0.00000 1.45117 129. RY ( 7) C 8 0.00000 2.38978 130. RY ( 8) C 8 0.00000 2.71270 131. RY ( 9) C 8 0.00000 1.93469 132. RY (10) C 8 0.00000 2.06049 133. RY ( 1) H 9 0.00117 0.65911 134. RY ( 1) H 10 0.00104 0.67077 135. RY ( 1) H 11 0.00111 0.65867 136. RY ( 1) H 12 0.00127 0.67551 137. RY ( 1) H 13 0.00140 0.63056 138. RY ( 1) H 14 0.00126 0.62393 139. RY ( 1) H 15 0.00126 0.62393 140. RY ( 1) H 16 0.00140 0.63056 141. RY ( 1) H 17 0.00127 0.67551 142. RY ( 1) H 18 0.00111 0.65867 143. RY ( 1) H 19 0.00117 0.65911 144. RY ( 1) H 20 0.00104 0.67077 ------------------------------- Total Lewis 59.38410 ( 98.9735%) Valence non-Lewis 0.54071 ( 0.9012%) Rydberg non-Lewis 0.07519 ( 0.1253%) ------------------------------- Total unit 1 60.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2 symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.06545261 1 1 0 50 0 2.000 1.214 2 45/93 0.06030114 45 92 0 0 0 0.214 0.078 QPNRT(45/93): D(0)=0.06545261; D(w)=0.06030114; dbmax=0.214; dbrms=0.078 Timing(sec): search=1.72; Gram matrix=0.17; minimize=0.02; other=0.14 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3. C 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 1 0 4. C 0 0 1 0 2 0 0 0 0 0 0 0 0 0 1 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 6. C 0 0 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 7. C 0 0 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 8. C 0 0 0 0 0 0 1 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 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 0 1 0 0 0 0 0 0 0 0 0 0 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. C 0 0 0 6. C 0 0 0 7. C 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. H 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 33.14 2 6.27 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 3 6.27 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 4 5.39 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 5 5.39 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 6 2.37 C 2- C 3, ( C 2- H 17), ( C 3- H 16), H 16 7 2.37 C 6- C 7, ( C 6- H 13), ( C 7- H 12), H 13 8 2.10 C 2- C 3, ( C 2- H 17), ( C 3- H 16), H 17 9 2.10 C 6- C 7, ( C 6- H 13), ( C 7- H 12), H 12 10 1.76 C 1- C 2, ( C 1- H 19), ( C 2- C 3), C 3 11 1.76 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 12 1.57 C 7- C 8, ( C 7- H 12), ( C 8- H 10), H 10 13 1.57 C 1- C 2, ( C 1- H 20), ( C 2- H 17), H 20 14 1.49 C 4- C 5, ( C 4- H 15), ( C 5- C 6), H 15 15 1.49 ( C 3- C 4), C 4- C 5, ( C 5- H 14), H 14 16 1.45 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 17 1.45 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 18 1.35 ( C 6- C 7), C 7- C 8, ( C 8- H 9), H 9 19 1.35 C 1- C 2, ( C 1- H 19), ( C 2- C 3), H 19 20 1.26 C 7- C 8, ( C 7- H 12), ( C 8- H 10), H 12 21 1.26 C 1- C 2, ( C 1- H 20), ( C 2- H 17), H 17 22 1.13 ( C 6- C 7), C 7- C 8, ( C 8- H 11), C 6 23 1.13 C 1- C 2, ( C 1- H 18), ( C 2- C 3), C 3 24 1.08 C 1- C 2, ( C 1- H 18), ( C 2- C 3), H 18 25 1.08 ( C 6- C 7), C 7- C 8, ( C 8- H 11), H 11 26 0.98 ( C 2- C 3), C 3- C 4, ( C 4- H 15), C 2 27 0.98 C 5- C 6, ( C 5- H 14), ( C 6- C 7), C 7 28 0.96 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 29 0.96 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 30 0.80 ( C 3- C 4), C 4- C 5, ( C 5- H 14), C 3 31 0.80 C 4- C 5, ( C 4- H 15), ( C 5- C 6), C 6 32 0.77 ( C 1- C 2), ( C 2- C 3), C 1, C 2 33 0.77 ( C 6- C 7), ( C 7- C 8), C 7, C 8 34 0.75 ( C 4- C 5), ( C 5- C 6), C 5, C 6 35 0.75 ( C 3- C 4), ( C 4- C 5), C 3, C 4 36 0.71 ( C 2- C 3), ( C 3- C 4), C 3, C 4 37 0.71 ( C 5- C 6), ( C 6- C 7), C 5, C 6 38 0.48 ( C 6- C 7), ( C 7- C 8), C 6, C 7 39 0.48 ( C 1- C 2), ( C 2- C 3), C 2, C 3 40 0.30 ( C 4- C 5), C 5- C 6, ( C 6- H 13), C 4 41 0.30 C 3- C 4, ( C 3- H 16), ( C 4- C 5), C 5 42 0.30 ( C 3- C 4), ( C 4- C 5), C 4, C 5 43 0.30 ( C 4- C 5), ( C 5- C 6), C 4, C 5 44 0.19 C 1- C 2, ( C 1- H 18), ( C 2- C 3), C 3 45 0.19 ( C 6- C 7), C 7- C 8, ( C 8- H 11), C 6 others 0.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0173 1.0467 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0459 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0467 0.0849 1.8678 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.0008 --- 1.8291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0459 --- 0.0387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.8678 0.0582 1.0648 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.8291 --- 1.0478 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0387 --- 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0648 0.0920 1.7857 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.0478 --- 1.7521 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0170 --- 0.0336 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.7857 0.0920 1.0648 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.7521 --- 1.0478 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0336 --- 0.0170 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.0648 0.0582 1.8678 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.0478 --- 1.8291 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0170 --- 0.0387 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.8678 0.0849 1.0467 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.8291 --- 1.0008 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0387 --- 0.0459 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0467 0.0173 0.9689 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0008 --- 0.7369 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0459 --- 0.2321 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9689 0.0135 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7369 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2321 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9718 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7431 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2287 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9761 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7408 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2352 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9271 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7123 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2148 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9523 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7367 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2156 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.9673 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7455 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2218 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9673 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7455 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2218 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.9523 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7367 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.9271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9689 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2287 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 0.9761 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7408 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2352 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9271 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7123 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2148 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9523 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7367 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2156 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9673 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7455 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2218 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.9673 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7455 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2218 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.9523 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7367 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2156 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.9271 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.9718 0.9761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7431 0.7408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2287 0.2352 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 0.0157 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 0.0108 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 0.0336 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. H t 0.0000 0.0000 0.0000 0.0237 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 14. H t 0.0000 0.0000 0.0000 0.0000 0.0149 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 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0149 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 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0237 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0336 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 0.0108 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 0.9689 0.9718 c 0.7369 0.7431 i 0.2321 0.2287 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. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. C 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. H 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 0.0135 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0157 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9634 3.2215 0.7419 7.9615 2. C 3.8416 3.5422 0.2994 7.8531 3. C 3.8849 3.6136 0.2713 7.8862 4. C 3.8177 3.5453 0.2724 7.8194 5. C 3.8177 3.5453 0.2724 7.8194 6. C 3.8849 3.6136 0.2713 7.8862 7. C 3.8416 3.5422 0.2994 7.8531 8. C 3.9634 3.2215 0.7419 7.9615 9. H 0.9689 0.7369 0.2321 1.9648 10. H 0.9718 0.7431 0.2287 1.9748 11. H 0.9761 0.7408 0.2352 1.9737 12. H 0.9271 0.7123 0.2148 1.9214 13. H 0.9523 0.7367 0.2156 1.9520 14. H 0.9673 0.7455 0.2218 1.9644 15. H 0.9673 0.7455 0.2218 1.9644 16. H 0.9523 0.7367 0.2156 1.9520 17. H 0.9271 0.7123 0.2148 1.9214 18. H 0.9761 0.7408 0.2352 1.9737 19. H 0.9689 0.7369 0.2321 1.9648 20. H 0.9718 0.7431 0.2287 1.9748 $NRTSTR STR ! Wgt=33.14%; rhoNL=0.61590; D(0)=0.06545 BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=6.27%; rhoNL=2.11785; D(0)=0.12130 LONE 2 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 17 D 3 4 S 3 16 S 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=6.27%; rhoNL=2.11785; D(0)=0.12130 LONE 7 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 S 4 5 S 4 15 D 5 6 S 5 14 S 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=5.39%; rhoNL=2.07773; D(0)=0.12015 LONE 5 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 S 2 17 D 3 4 S 3 16 S 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=5.39%; rhoNL=2.07773; D(0)=0.12015 LONE 4 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 S 4 5 S 4 15 D 5 6 S 5 14 S 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=2.37%; rhoNL=2.45573; D(0)=0.13062 LONE 16 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 T 2 3 S 3 4 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=2.37%; rhoNL=2.45573; D(0)=0.13062 LONE 13 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 T 6 7 S 7 8 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=2.10%; rhoNL=2.46027; D(0)=0.13074 LONE 17 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 T 2 3 S 3 4 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=2.10%; rhoNL=2.46027; D(0)=0.13074 LONE 12 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 T 6 7 S 7 8 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.76%; rhoNL=2.17072; D(0)=0.12281 LONE 3 1 END BOND D 1 2 S 1 18 S 1 20 S 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.76%; rhoNL=2.17072; D(0)=0.12281 LONE 6 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 S 6 7 S 6 13 D 7 8 S 7 12 S 8 10 S 8 11 END END STR ! Wgt=1.57%; rhoNL=2.49228; D(0)=0.13158 LONE 10 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 D 7 8 S 8 9 S 8 11 END END STR ! Wgt=1.57%; rhoNL=2.49228; D(0)=0.13158 LONE 20 1 END BOND D 1 2 S 1 18 S 1 19 D 2 3 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.49%; rhoNL=2.54006; D(0)=0.13284 LONE 15 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 T 4 5 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.49%; rhoNL=2.54006; D(0)=0.13284 LONE 14 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 16 T 4 5 S 4 15 S 5 6 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.45%; rhoNL=2.50934; D(0)=0.13203 LONE 4 1 END BOND S 1 18 S 1 19 S 1 20 T 2 3 S 2 17 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.45%; rhoNL=2.50934; D(0)=0.13203 LONE 5 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 14 T 6 7 S 6 13 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.35%; rhoNL=2.44362; D(0)=0.13029 LONE 9 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 S 6 7 S 6 13 D 7 8 S 7 12 S 8 10 S 8 11 END END STR ! Wgt=1.35%; rhoNL=2.44362; D(0)=0.13029 LONE 19 1 END BOND D 1 2 S 1 18 S 1 20 S 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.26%; rhoNL=2.48717; D(0)=0.13145 LONE 12 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 D 7 8 S 8 9 S 8 11 END END STR ! Wgt=1.26%; rhoNL=2.48717; D(0)=0.13145 LONE 17 1 END BOND D 1 2 S 1 18 S 1 19 D 2 3 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.13%; rhoNL=2.17853; D(0)=0.12303 LONE 6 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 S 6 7 S 6 13 D 7 8 S 7 12 S 8 9 S 8 10 END END STR ! Wgt=1.13%; rhoNL=2.17853; D(0)=0.12303 LONE 3 1 END BOND D 1 2 S 1 19 S 1 20 S 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.08%; rhoNL=2.45283; D(0)=0.13054 LONE 18 1 END BOND D 1 2 S 1 19 S 1 20 S 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 D 6 7 S 6 13 S 7 8 S 7 12 S 8 9 S 8 10 S 8 11 END END STR ! Wgt=1.08%; rhoNL=2.45283; D(0)=0.13054 LONE 11 1 END BOND S 1 2 S 1 18 S 1 19 S 1 20 D 2 3 S 2 17 S 3 4 S 3 16 D 4 5 S 4 15 S 5 6 S 5 14 S 6 7 S 6 13 D 7 8 S 7 12 S 8 9 S 8 10 END END $END NBO analysis completed in 2.81 CPU seconds (3 wall seconds) Maximum scratch memory used by NBO was 54096261 words (412.72 MB) Maximum scratch memory used by G16NBO was 40516 words (0.31 MB) Opening RunExU unformatted file "/scratch/webmo-13362/557176/Gau-11134.EUF" Read unf file /scratch/webmo-13362/557176/Gau-11134.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C8H122 E,4Z,6E-octa-2,4,6-triene reactive conformer C2 NAtoms= 20 NBasis= 144 NBsUse= 144 ICharg= 0 Multip= 1 NE= 60 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 4000 NRI=1 N= 20 Recovered energy= -312.020078401 dipole= -0.000000000000 -0.000000000000 -0.255830853472 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-31G(d)\C8H12\BESSELMAN\21-Jan-2021\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 8H122 E,4Z,6E-octa-2,4,6-triene reactive conformer C2\\0,1\C\C,1,1.499 747788\C,2,1.342375734,1,124.5562678\C,3,1.468554082,2,127.9514458,1,- 176.4422501,0\C,4,1.352324474,3,131.9774673,2,-32.80402687,0\C,5,1.468 554082,4,131.9774673,3,-6.68053095,0\C,6,1.342375734,5,127.9514458,4,- 32.80402687,0\C,7,1.499747788,6,124.5562678,5,-176.4422501,0\H,8,1.099 348742,7,111.3035048,6,-120.8610383,0\H,8,1.095491153,7,111.6661054,6, -0.07608321,0\H,8,1.098967771,7,111.2891731,6,120.75545,0\H,7,1.089043 66,6,119.0360954,5,3.24012017,0\H,6,1.09251484,5,114.3655347,4,152.632 6107,0\H,5,1.091139728,4,115.0388187,3,174.275547,0\H,4,1.091139728,5, 115.0388187,6,174.275547,0\H,3,1.09251484,2,117.4741526,1,-2.02464969, 0\H,2,1.08904366,3,119.0360954,4,3.24012017,0\H,1,1.098967771,2,111.28 91731,3,120.75545,0\H,1,1.099348742,2,111.3035048,3,-120.8610383,0\H,1 ,1.095491153,2,111.6661054,3,-0.07608321,0\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-312.0200784\RMSD=2.454e-09\Dipole=-0.1502797,0.1089898,-0 .1760303\Quadrupole=0.4023485,-1.5316367,1.1292882,-1.4490592,-0.41352 96,-0.311123\PG=C02 [X(C8H12)]\\@ The archive entry for this job was punched. DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 1 minutes 51.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 07:01:06 2021.