Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/587402/Gau-5342.inp" -scrdir="/scratch/webmo-13362/587402/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5343. 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 14-Mar-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------------------------ #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; ----------------------------- C8H4O2N(-1) phthalamide anion ----------------------------- Symbolic Z-matrix: Charge = -1 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 N 8 B9 5 A8 6 D7 0 C 4 B10 5 A9 6 D8 0 O 11 B11 4 A10 5 D9 0 H 3 B12 4 A11 5 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.40053 B2 1.4048 B3 1.38683 B4 1.38992 B5 1.4048 B6 1.08807 B7 1.52757 B8 1.23655 B9 1.36854 B10 1.52757 B11 1.23655 B12 1.08807 B13 1.08938 B14 1.08938 A1 120.7157 A2 117.86995 A3 121.41435 A4 120.7157 A5 121.59839 A6 132.6678 A7 122.29588 A8 109.59899 A9 105.91785 A10 122.29588 A11 120.53166 A12 119.36698 A13 119.36698 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. 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 1.400532 3 6 0 1.207726 0.000000 2.118075 4 6 0 2.391273 0.000000 1.395228 5 6 0 2.391273 0.000000 0.005304 6 6 0 1.207726 0.000000 -0.717543 7 1 0 1.224488 0.000000 -1.805485 8 6 0 3.860271 0.000000 -0.413646 9 8 0 4.208944 0.000000 -1.600015 10 7 0 4.655311 0.000000 0.700266 11 6 0 3.860271 0.000000 1.814178 12 8 0 4.208944 0.000000 3.000547 13 1 0 1.224488 0.000000 3.206017 14 1 0 -0.949388 0.000000 1.934764 15 1 0 -0.949388 0.000000 -0.534232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400532 0.000000 3 C 2.438205 1.404802 0.000000 4 C 2.768546 2.391279 1.386828 0.000000 5 C 2.391279 2.768546 2.421690 1.389924 0.000000 6 C 1.404802 2.438205 2.835618 2.421690 1.386828 7 H 2.181547 3.431897 3.923596 3.406751 2.154146 8 C 3.882370 4.265318 3.666825 2.330232 1.527571 9 O 4.502806 5.168993 4.778232 3.503628 2.425073 10 N 4.707684 4.707684 3.727737 2.368299 2.368299 11 C 4.265318 3.882370 2.669897 1.527571 2.330232 12 O 5.168993 4.502806 3.128269 2.425073 3.503628 13 H 3.431897 2.181547 1.088071 2.154146 3.406751 14 H 2.155145 1.089377 2.164889 3.383950 3.857827 15 H 1.089377 2.155145 3.418753 3.857827 3.383950 6 7 8 9 10 6 C 0.000000 7 H 1.088071 0.000000 8 C 2.669897 2.980699 0.000000 9 O 3.128269 2.991521 1.236545 0.000000 10 N 3.727737 4.248451 1.368535 2.343189 0.000000 11 C 3.666825 4.477646 2.227824 3.431951 1.368535 12 O 4.778232 5.657289 3.431951 4.600562 2.343189 13 H 3.923596 5.011502 4.477646 5.657289 4.248451 14 H 3.418753 4.326107 5.352369 6.253243 5.739045 15 H 2.164889 2.518297 4.811170 5.267284 5.739045 11 12 13 14 15 11 C 0.000000 12 O 1.236545 0.000000 13 H 2.980699 2.991521 0.000000 14 H 4.811170 5.267284 2.518297 0.000000 15 H 5.352369 6.253243 4.326107 2.468996 0.000000 Stoichiometry C8H4NO2(1-) Framework group C2V[C2(N),SGV(C8H4O2)] Deg. of freedom 14 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.700266 -2.533223 2 6 0 -0.000000 -0.700266 -2.533223 3 6 0 0.000000 -1.417809 -1.325497 4 6 0 0.000000 -0.694962 -0.141950 5 6 0 0.000000 0.694962 -0.141950 6 6 0 0.000000 1.417809 -1.325497 7 1 0 0.000000 2.505751 -1.308735 8 6 0 0.000000 1.113912 1.327048 9 8 0 0.000000 2.300281 1.675721 10 7 0 -0.000000 0.000000 2.122088 11 6 0 -0.000000 -1.113912 1.327048 12 8 0 -0.000000 -2.300281 1.675721 13 1 0 -0.000000 -2.505751 -1.308735 14 1 0 0.000000 -1.234498 -3.482611 15 1 0 0.000000 1.234498 -3.482611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7647206 1.2058712 0.7163642 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 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 **** 12 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 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 **** There are 67 symmetry adapted cartesian basis functions of A1 symmetry. There are 21 symmetry adapted cartesian basis functions of A2 symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 62 symmetry adapted cartesian basis functions of B2 symmetry. There are 67 symmetry adapted basis functions of A1 symmetry. There are 21 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 62 symmetry adapted basis functions of B2 symmetry. 173 basis functions, 324 primitive gaussians, 173 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 538.9931510937 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 173 RedAO= T EigKep= 4.08D-04 NBF= 67 21 23 62 NBsUse= 173 1.00D-06 EigRej= -1.00D+00 NBFU= 67 21 23 62 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=143347243. 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) = -512.523038470 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (A2) (B1) (A1) (A1) (B2) (B1) Virtual (A2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (A2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -18.93924 -18.93924 -14.11374 -10.10061 -10.10060 Alpha occ. eigenvalues -- -10.07060 -10.07007 -10.06260 -10.06259 -10.04334 Alpha occ. eigenvalues -- -10.04276 -0.84901 -0.83482 -0.73665 -0.70331 Alpha occ. eigenvalues -- -0.61497 -0.60529 -0.48032 -0.47822 -0.41008 Alpha occ. eigenvalues -- -0.40222 -0.33151 -0.32110 -0.30973 -0.30041 Alpha occ. eigenvalues -- -0.26787 -0.26172 -0.24351 -0.21740 -0.21395 Alpha occ. eigenvalues -- -0.21010 -0.19069 -0.12005 -0.11243 -0.10785 Alpha occ. eigenvalues -- -0.06703 -0.06130 -0.05665 Alpha virt. eigenvalues -- 0.10101 0.12242 0.19346 0.21490 0.26269 Alpha virt. eigenvalues -- 0.29064 0.29161 0.29340 0.32872 0.38665 Alpha virt. eigenvalues -- 0.39017 0.40225 0.43551 0.45974 0.48187 Alpha virt. eigenvalues -- 0.49731 0.52698 0.55144 0.63070 0.64710 Alpha virt. eigenvalues -- 0.66926 0.68493 0.69415 0.70551 0.71309 Alpha virt. eigenvalues -- 0.71921 0.72714 0.73170 0.73452 0.74820 Alpha virt. eigenvalues -- 0.77603 0.77625 0.81521 0.84031 0.84774 Alpha virt. eigenvalues -- 0.85065 0.85248 0.90798 0.93570 0.94622 Alpha virt. eigenvalues -- 0.95073 0.95117 0.97653 1.00777 1.02273 Alpha virt. eigenvalues -- 1.03976 1.04334 1.07931 1.08048 1.12703 Alpha virt. eigenvalues -- 1.14329 1.17824 1.17923 1.19475 1.22099 Alpha virt. eigenvalues -- 1.25965 1.27735 1.29221 1.33642 1.35757 Alpha virt. eigenvalues -- 1.38367 1.41087 1.47349 1.49023 1.51479 Alpha virt. eigenvalues -- 1.55055 1.55924 1.58815 1.58888 1.60447 Alpha virt. eigenvalues -- 1.62333 1.63417 1.67571 1.68108 1.80175 Alpha virt. eigenvalues -- 1.87182 1.92204 1.92315 1.93037 1.94067 Alpha virt. eigenvalues -- 1.96685 1.97249 1.98568 2.02503 2.03428 Alpha virt. eigenvalues -- 2.05368 2.09718 2.10407 2.13193 2.14018 Alpha virt. eigenvalues -- 2.17036 2.20450 2.26300 2.28397 2.28449 Alpha virt. eigenvalues -- 2.31722 2.31760 2.39138 2.40344 2.41472 Alpha virt. eigenvalues -- 2.44085 2.46149 2.52299 2.55990 2.70139 Alpha virt. eigenvalues -- 2.72240 2.73164 2.73771 2.74151 2.78705 Alpha virt. eigenvalues -- 2.83888 2.85896 2.86776 2.88396 2.89458 Alpha virt. eigenvalues -- 2.95454 3.02272 3.08595 3.12862 3.19978 Alpha virt. eigenvalues -- 3.21693 3.31378 3.46577 3.58611 4.13705 Alpha virt. eigenvalues -- 4.15702 4.20963 4.26945 4.27248 4.43636 Alpha virt. eigenvalues -- 4.47790 4.54163 4.75438 4.80819 5.01715 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -18.93924 -18.93924 -14.11374 -10.10061 -10.10060 1 1 C 1S 0.00000 0.00000 0.00000 -0.00002 -0.00002 2 2S -0.00000 0.00001 0.00001 -0.00006 -0.00007 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00002 -0.00001 -0.00001 0.00002 5 2PZ 0.00000 0.00002 0.00000 -0.00001 -0.00000 6 3S -0.00000 -0.00006 -0.00001 0.00066 0.00039 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00030 -0.00015 0.00003 -0.00021 0.00006 9 3PZ -0.00011 0.00006 -0.00004 0.00049 0.00026 10 4XX 0.00000 0.00001 0.00001 -0.00002 -0.00004 11 4YY 0.00001 -0.00000 0.00000 -0.00001 -0.00001 12 4ZZ -0.00000 0.00000 -0.00000 0.00001 0.00002 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00001 16 2 C 1S -0.00000 0.00000 0.00000 0.00002 -0.00002 17 2S 0.00000 0.00001 0.00001 0.00006 -0.00007 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 -0.00002 0.00001 -0.00001 -0.00002 20 2PZ -0.00000 0.00002 0.00000 0.00001 -0.00000 21 3S 0.00000 -0.00006 -0.00001 -0.00066 0.00039 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00030 0.00015 -0.00003 -0.00021 -0.00006 24 3PZ 0.00011 0.00006 -0.00004 -0.00049 0.00026 25 4XX -0.00000 0.00001 0.00001 0.00002 -0.00004 26 4YY -0.00001 -0.00000 0.00000 0.00001 -0.00001 27 4ZZ 0.00000 0.00000 -0.00000 -0.00001 0.00002 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00000 -0.00000 0.00000 -0.00000 -0.00001 31 3 C 1S 0.00001 0.00000 -0.00000 -0.00002 -0.00001 32 2S 0.00002 0.00005 -0.00001 -0.00008 -0.00003 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00000 -0.00001 0.00001 -0.00006 0.00005 35 2PZ 0.00003 -0.00005 0.00001 -0.00004 -0.00001 36 3S 0.00076 -0.00149 0.00012 -0.00087 0.00038 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00012 -0.00061 0.00002 0.00005 0.00013 39 3PZ 0.00062 -0.00068 0.00006 -0.00037 0.00048 40 4XX 0.00001 0.00001 -0.00000 -0.00003 -0.00002 41 4YY 0.00001 -0.00002 0.00001 -0.00006 0.00006 42 4ZZ 0.00002 -0.00002 0.00001 -0.00002 -0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00002 -0.00003 0.00001 -0.00003 0.00007 46 4 C 1S 0.00001 0.00001 -0.00000 -0.00120 0.00119 47 2S 0.00000 0.00007 0.00004 0.00013 -0.00016 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00000 0.00009 -0.00001 -0.00008 0.00003 50 2PZ 0.00003 0.00005 -0.00004 0.00014 -0.00023 51 3S 0.00220 0.00060 -0.00036 -0.00931 0.00241 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY 0.00200 -0.00120 0.00012 -0.00215 0.00015 54 3PZ 0.00137 -0.00164 -0.00010 -0.00515 0.00203 55 4XX 0.00003 0.00001 -0.00002 0.00013 -0.00016 56 4YY 0.00004 -0.00002 -0.00001 0.00023 -0.00013 57 4ZZ -0.00001 -0.00000 -0.00009 0.00037 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00003 0.00002 -0.00000 -0.00008 0.00008 61 5 C 1S -0.00001 0.00001 -0.00000 0.00120 0.00119 62 2S -0.00000 0.00007 0.00004 -0.00013 -0.00016 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY -0.00000 -0.00009 0.00001 -0.00008 -0.00003 65 2PZ -0.00003 0.00005 -0.00004 -0.00014 -0.00023 66 3S -0.00220 0.00060 -0.00036 0.00931 0.00241 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00200 0.00120 -0.00012 -0.00215 -0.00015 69 3PZ -0.00137 -0.00164 -0.00010 0.00515 0.00203 70 4XX -0.00003 0.00001 -0.00002 -0.00013 -0.00016 71 4YY -0.00004 -0.00002 -0.00001 -0.00023 -0.00013 72 4ZZ 0.00001 -0.00000 -0.00009 -0.00037 -0.00037 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00003 -0.00002 0.00000 -0.00008 -0.00008 76 6 C 1S -0.00001 0.00000 -0.00000 0.00002 -0.00001 77 2S -0.00002 0.00005 -0.00001 0.00008 -0.00003 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00001 -0.00001 -0.00006 -0.00005 80 2PZ -0.00003 -0.00005 0.00001 0.00004 -0.00001 81 3S -0.00076 -0.00149 0.00012 0.00087 0.00038 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00012 0.00061 -0.00002 0.00005 -0.00013 84 3PZ -0.00062 -0.00068 0.00006 0.00037 0.00048 85 4XX -0.00001 0.00001 -0.00000 0.00003 -0.00002 86 4YY -0.00001 -0.00002 0.00001 0.00006 0.00006 87 4ZZ -0.00002 -0.00002 0.00001 0.00002 -0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00002 0.00003 -0.00001 -0.00003 -0.00007 91 7 H 1S 0.00003 0.00003 -0.00000 -0.00002 -0.00004 92 2S -0.00005 -0.00019 -0.00001 -0.00010 0.00007 93 8 C 1S -0.00009 -0.00001 0.00003 0.70228 0.70206 94 2S 0.00001 0.00032 0.00037 0.03517 0.03408 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00012 0.00002 -0.00018 0.00019 0.00032 97 2PZ -0.00005 0.00002 0.00015 0.00018 0.00014 98 3S -0.00139 -0.00138 -0.00027 -0.00846 -0.00528 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY -0.00524 -0.00393 -0.00013 0.00842 0.00206 101 3PZ -0.00154 -0.00079 -0.00050 0.00581 0.00208 102 4XX -0.00018 -0.00006 -0.00002 -0.00639 -0.00678 103 4YY -0.00063 -0.00061 -0.00024 -0.00557 -0.00558 104 4ZZ -0.00020 -0.00005 -0.00001 -0.00631 -0.00654 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ -0.00014 -0.00018 0.00014 0.00012 0.00009 108 9 O 1S 0.70188 0.70193 -0.00001 0.00016 -0.00004 109 2S 0.01768 0.01790 -0.00003 0.00131 0.00043 110 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PY -0.00068 -0.00070 -0.00000 -0.00001 0.00003 112 2PZ -0.00022 -0.00021 -0.00002 0.00006 0.00007 113 3S 0.01279 0.01134 0.00036 -0.00876 -0.00282 114 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PY -0.00182 -0.00148 -0.00010 0.00305 0.00173 116 3PZ -0.00051 -0.00050 -0.00005 0.00026 0.00018 117 4XX -0.00604 -0.00591 -0.00003 0.00094 0.00043 118 4YY -0.00566 -0.00555 -0.00006 0.00025 -0.00022 119 4ZZ -0.00602 -0.00587 0.00001 0.00086 0.00029 120 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4YZ 0.00014 0.00014 0.00009 -0.00014 -0.00017 123 10 N 1S 0.00000 0.00005 0.99274 0.00000 -0.00019 124 2S 0.00000 0.00023 0.03470 0.00000 0.00007 125 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 126 2PY -0.00007 0.00000 0.00000 0.00004 0.00000 127 2PZ 0.00000 -0.00004 -0.00149 0.00000 0.00020 128 3S 0.00000 -0.00291 0.00341 0.00000 0.00126 129 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 3PY 0.00025 0.00000 0.00000 -0.00171 0.00000 131 3PZ 0.00000 0.00117 0.00065 0.00000 -0.00008 132 4XX 0.00000 0.00009 -0.00815 0.00000 0.00019 133 4YY 0.00000 0.00006 -0.00795 0.00000 -0.00061 134 4ZZ 0.00000 0.00016 -0.00807 0.00000 -0.00039 135 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 137 4YZ -0.00007 0.00000 0.00000 0.00032 0.00000 138 11 C 1S 0.00009 -0.00001 0.00003 -0.70228 0.70206 139 2S -0.00001 0.00032 0.00037 -0.03517 0.03408 140 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PY 0.00012 -0.00002 0.00018 0.00019 -0.00032 142 2PZ 0.00005 0.00002 0.00015 -0.00018 0.00014 143 3S 0.00139 -0.00138 -0.00027 0.00846 -0.00528 144 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PY -0.00524 0.00393 0.00013 0.00842 -0.00206 146 3PZ 0.00154 -0.00079 -0.00050 -0.00581 0.00208 147 4XX 0.00018 -0.00006 -0.00002 0.00639 -0.00678 148 4YY 0.00063 -0.00061 -0.00024 0.00557 -0.00558 149 4ZZ 0.00020 -0.00005 -0.00001 0.00631 -0.00654 150 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 152 4YZ -0.00014 0.00018 -0.00014 0.00012 -0.00009 153 12 O 1S -0.70188 0.70193 -0.00001 -0.00016 -0.00004 154 2S -0.01768 0.01790 -0.00003 -0.00131 0.00043 155 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 156 2PY -0.00068 0.00070 0.00000 -0.00001 -0.00003 157 2PZ 0.00022 -0.00021 -0.00002 -0.00006 0.00007 158 3S -0.01279 0.01134 0.00036 0.00876 -0.00282 159 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 160 3PY -0.00182 0.00148 0.00010 0.00305 -0.00173 161 3PZ 0.00051 -0.00050 -0.00005 -0.00026 0.00018 162 4XX 0.00604 -0.00591 -0.00003 -0.00094 0.00043 163 4YY 0.00566 -0.00555 -0.00006 -0.00025 -0.00022 164 4ZZ 0.00602 -0.00587 0.00001 -0.00086 0.00029 165 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 166 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 167 4YZ 0.00014 -0.00014 -0.00009 -0.00014 0.00017 168 13 H 1S -0.00003 0.00003 -0.00000 0.00002 -0.00004 169 2S 0.00005 -0.00019 -0.00001 0.00010 0.00007 170 14 H 1S -0.00001 0.00002 -0.00000 -0.00002 -0.00001 171 2S -0.00001 0.00003 -0.00002 -0.00017 0.00009 172 15 H 1S 0.00001 0.00002 -0.00000 0.00002 -0.00001 173 2S 0.00001 0.00003 -0.00002 0.00017 0.00009 6 7 8 9 10 (A1)--O (B2)--O (B2)--O (A1)--O (A1)--O Eigenvalues -- -10.07060 -10.07007 -10.06260 -10.06259 -10.04334 1 1 C 1S 0.70151 0.70179 0.02431 -0.02258 0.00018 2 2S 0.03463 0.03560 0.00178 -0.00147 -0.00010 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00017 -0.00032 0.00010 -0.00004 0.00000 5 2PZ 0.00002 0.00010 0.00022 -0.00022 -0.00001 6 3S -0.00722 -0.02023 -0.01042 0.00353 0.00017 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00066 0.00440 0.00154 0.00029 0.00015 9 3PZ -0.00084 -0.00508 -0.00504 0.00164 0.00007 10 4XX -0.00685 -0.00654 -0.00004 0.00010 -0.00003 11 4YY -0.00679 -0.00617 0.00007 0.00004 0.00002 12 4ZZ -0.00669 -0.00638 0.00006 -0.00002 0.00008 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00009 0.00009 -0.00012 0.00002 16 2 C 1S 0.70151 -0.70179 -0.02431 -0.02258 0.00018 17 2S 0.03463 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-0.013453 -0.036727 -0.062446 0.362012 5.258148 0.469286 6 C 0.471718 -0.027295 -0.044941 -0.062446 0.469286 5.141061 7 H -0.055245 0.004115 0.000526 0.006574 -0.034943 0.337619 8 C 0.005210 -0.000296 0.008525 -0.005263 0.229199 -0.054943 9 O 0.000260 -0.000010 -0.000073 0.005742 -0.101488 0.001794 10 N -0.000182 -0.000182 0.008485 -0.125667 -0.125667 0.008485 11 C -0.000296 0.005210 -0.054943 0.229199 -0.005263 0.008525 12 O -0.000010 0.000260 0.001794 -0.101488 0.005742 -0.000073 13 H 0.004115 -0.055245 0.337619 -0.034943 0.006574 0.000526 14 H -0.046817 0.349103 -0.045392 0.002848 0.001139 0.004686 15 H 0.349103 -0.046817 0.004686 0.001139 0.002848 -0.045392 7 8 9 10 11 12 1 C -0.055245 0.005210 0.000260 -0.000182 -0.000296 -0.000010 2 C 0.004115 -0.000296 -0.000010 -0.000182 0.005210 0.000260 3 C 0.000526 0.008525 -0.000073 0.008485 -0.054943 0.001794 4 C 0.006574 -0.005263 0.005742 -0.125667 0.229199 -0.101488 5 C -0.034943 0.229199 -0.101488 -0.125667 -0.005263 0.005742 6 C 0.337619 -0.054943 0.001794 0.008485 0.008525 -0.000073 7 H 0.629640 -0.003305 0.007436 0.000314 -0.000193 0.000001 8 C -0.003305 4.496217 0.564312 0.330511 -0.051989 0.001827 9 O 0.007436 0.564312 8.178938 -0.079844 0.001827 -0.000015 10 N 0.000314 0.330511 -0.079844 7.323790 0.330511 -0.079844 11 C -0.000193 -0.051989 0.001827 0.330511 4.496217 0.564312 12 O 0.000001 0.001827 -0.000015 -0.079844 0.564312 8.178938 13 H 0.000026 -0.000193 0.000001 0.000314 -0.003305 0.007436 14 H -0.000169 0.000013 0.000000 0.000002 -0.000089 0.000003 15 H -0.004161 -0.000089 0.000003 0.000002 0.000013 0.000000 13 14 15 1 C 0.004115 -0.046817 0.349103 2 C -0.055245 0.349103 -0.046817 3 C 0.337619 -0.045392 0.004686 4 C -0.034943 0.002848 0.001139 5 C 0.006574 0.001139 0.002848 6 C 0.000526 0.004686 -0.045392 7 H 0.000026 -0.000169 -0.004161 8 C -0.000193 0.000013 -0.000089 9 O 0.000001 0.000000 0.000003 10 N 0.000314 0.000002 0.000002 11 C -0.003305 -0.000089 0.000013 12 O 0.007436 0.000003 0.000000 13 H 0.629640 -0.004161 -0.000169 14 H -0.004161 0.661052 -0.006057 15 H -0.000169 -0.006057 0.661052 Mulliken charges: 1 1 C -0.137902 2 C -0.137902 3 C -0.208611 4 C 0.045040 5 C 0.045040 6 C -0.208611 7 H 0.111764 8 C 0.480265 9 O -0.578882 10 N -0.591028 11 C 0.480265 12 O -0.578882 13 H 0.111764 14 H 0.083839 15 H 0.083839 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054063 2 C -0.054063 3 C -0.096846 4 C 0.045040 5 C 0.045040 6 C -0.096846 8 C 0.480265 9 O -0.578882 10 N -0.591028 11 C 0.480265 12 O -0.578882 Electronic spatial extent (au): = 1508.9901 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -8.1331 Tot= 8.1331 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.3826 YY= -82.5114 ZZ= -84.6766 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.4743 YY= -5.6545 ZZ= -7.8197 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -35.6117 XYY= 0.0000 XXY= 0.0000 XXZ= 9.9849 XZZ= 0.0000 YZZ= 0.0000 YYZ= -38.3504 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -60.7188 YYYY= -873.4801 ZZZZ= -1263.3189 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -136.4895 XXZZ= -213.9772 YYZZ= -380.7429 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 5.389931510937D+02 E-N=-2.286649361303D+03 KE= 5.079865389605D+02 Symmetry A1 KE= 2.719046973545D+02 Symmetry A2 KE= 5.781819545482D+00 Symmetry B1 KE= 1.113118590974D+01 Symmetry B2 KE= 2.191688361508D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -18.939245 29.024973 2 (A1)--O -18.939244 29.026775 3 (A1)--O -14.113738 21.960564 4 (B2)--O -10.100613 15.889249 5 (A1)--O -10.100597 15.885424 6 (A1)--O -10.070600 15.875392 7 (B2)--O -10.070071 15.886073 8 (B2)--O -10.062599 15.881389 9 (A1)--O -10.062593 15.880296 10 (A1)--O -10.043345 15.873542 11 (B2)--O -10.042765 15.884783 12 (A1)--O -0.849010 2.433786 13 (B2)--O -0.834820 2.652372 14 (A1)--O -0.736648 1.812782 15 (A1)--O -0.703314 1.749872 16 (B2)--O -0.614974 1.626303 17 (A1)--O -0.605288 1.734857 18 (A1)--O -0.480316 1.558432 19 (B2)--O -0.478216 1.684204 20 (B2)--O -0.410080 1.955385 21 (A1)--O -0.402216 1.118816 22 (B2)--O -0.331513 1.477483 23 (A1)--O -0.321102 1.458683 24 (A1)--O -0.309732 1.653814 25 (B2)--O -0.300411 1.277301 26 (B1)--O -0.267868 1.074262 27 (A1)--O -0.261716 2.075795 28 (B2)--O -0.243514 1.836159 29 (B2)--O -0.217401 2.082429 30 (B1)--O -0.213948 1.177375 31 (A1)--O -0.210102 1.643157 32 (A2)--O -0.190690 1.677271 33 (A2)--O -0.120045 1.213638 34 (B1)--O -0.112425 1.370080 35 (A1)--O -0.107851 2.239578 36 (A1)--O -0.067034 1.970782 37 (B2)--O -0.061304 2.426314 38 (B1)--O -0.056650 1.943876 39 (A2)--V 0.101011 1.637977 40 (B1)--V 0.122423 1.405394 41 (A2)--V 0.193465 1.771118 42 (A1)--V 0.214904 0.963241 43 (B2)--V 0.262693 1.023393 44 (B2)--V 0.290637 1.117775 45 (A1)--V 0.291610 1.157698 46 (B1)--V 0.293397 2.149568 47 (A2)--V 0.328719 1.885763 48 (A1)--V 0.386651 2.067445 49 (B2)--V 0.390173 1.944439 50 (B2)--V 0.402253 1.533140 51 (A1)--V 0.435512 2.352636 52 (A1)--V 0.459741 1.698039 53 (A1)--V 0.481871 2.033320 54 (B2)--V 0.497315 2.229690 55 (A1)--V 0.526976 1.890720 56 (B2)--V 0.551444 2.085530 57 (B2)--V 0.630701 2.849191 58 (B1)--V 0.647103 2.002527 59 (B2)--V 0.669263 2.529241 60 (A1)--V 0.684934 1.896731 61 (B1)--V 0.694154 2.040063 62 (A1)--V 0.705512 2.081592 63 (A2)--V 0.713095 2.039513 64 (B2)--V 0.719207 2.557842 65 (A1)--V 0.727143 2.022459 66 (B2)--V 0.731703 2.395340 67 (A1)--V 0.734524 2.124445 68 (B2)--V 0.748200 2.033620 69 (B1)--V 0.776032 2.177364 70 (A2)--V 0.776253 2.167329 71 (A1)--V 0.815210 2.577779 72 (B2)--V 0.840307 3.225826 73 (A2)--V 0.847742 2.192765 74 (B1)--V 0.850650 2.204552 75 (A1)--V 0.852482 3.042552 76 (A1)--V 0.907980 2.477905 77 (B2)--V 0.935697 2.631159 78 (A2)--V 0.946222 2.264003 79 (B2)--V 0.950727 3.017518 80 (A1)--V 0.951173 2.740725 81 (B2)--V 0.976528 2.543243 82 (A1)--V 1.007773 2.504285 83 (B1)--V 1.022725 2.776074 84 (A1)--V 1.039757 2.228663 85 (B2)--V 1.043336 2.756412 86 (B2)--V 1.079306 2.474076 87 (A1)--V 1.080479 2.360652 88 (A1)--V 1.127034 2.595537 89 (B2)--V 1.143295 2.801830 90 (B1)--V 1.178239 3.446932 91 (A1)--V 1.179230 2.367335 92 (B2)--V 1.194748 2.385367 93 (A2)--V 1.220986 3.447308 94 (B2)--V 1.259655 2.549779 95 (A1)--V 1.277351 2.776551 96 (B2)--V 1.292214 2.940424 97 (A1)--V 1.336424 3.027282 98 (B2)--V 1.357567 2.626074 99 (B1)--V 1.383673 2.395748 100 (A1)--V 1.410867 2.604565 101 (B2)--V 1.473488 2.409583 102 (A2)--V 1.490232 2.484803 103 (B1)--V 1.514794 2.474176 104 (A1)--V 1.550553 2.547486 105 (B2)--V 1.559239 2.658460 106 (B1)--V 1.588151 2.581435 107 (B1)--V 1.588880 2.623554 108 (A2)--V 1.604470 2.621840 109 (A2)--V 1.623332 2.673504 110 (B1)--V 1.634171 2.682165 111 (A1)--V 1.675709 2.768063 112 (B2)--V 1.681082 2.978463 113 (A1)--V 1.801749 3.029573 114 (A1)--V 1.871823 3.115550 115 (A2)--V 1.922037 2.890392 116 (A1)--V 1.923147 3.077308 117 (B1)--V 1.930374 2.813310 118 (B2)--V 1.940667 3.359456 119 (A1)--V 1.966855 3.189588 120 (B2)--V 1.972487 3.077519 121 (B2)--V 1.985683 2.949602 122 (A2)--V 2.025035 2.911692 123 (A1)--V 2.034277 3.376206 124 (A1)--V 2.053679 3.209533 125 (A1)--V 2.097176 3.259339 126 (B2)--V 2.104067 3.302030 127 (B1)--V 2.131929 3.146082 128 (B2)--V 2.140176 3.426766 129 (A1)--V 2.170360 3.378256 130 (A1)--V 2.204496 3.592419 131 (B2)--V 2.262996 3.566320 132 (A2)--V 2.283971 3.352254 133 (B1)--V 2.284494 3.343747 134 (A1)--V 2.317225 3.667912 135 (B2)--V 2.317604 3.656040 136 (B1)--V 2.391376 3.480337 137 (B2)--V 2.403441 3.797756 138 (A2)--V 2.414717 3.499207 139 (A2)--V 2.440846 3.558259 140 (B1)--V 2.461494 3.536955 141 (A1)--V 2.522988 3.731333 142 (B2)--V 2.559905 4.347839 143 (A2)--V 2.701389 3.796072 144 (A1)--V 2.722395 4.246172 145 (A2)--V 2.731641 3.812577 146 (B2)--V 2.737707 4.190233 147 (B2)--V 2.741511 4.090349 148 (A1)--V 2.787053 4.469901 149 (A1)--V 2.838884 4.448444 150 (A1)--V 2.858963 4.529539 151 (A2)--V 2.867760 3.990991 152 (B1)--V 2.883960 3.959190 153 (B2)--V 2.894577 4.561426 154 (B2)--V 2.954537 4.704775 155 (B2)--V 3.022715 4.486712 156 (A1)--V 3.085951 4.860942 157 (B2)--V 3.128620 4.986112 158 (A1)--V 3.199775 4.910470 159 (B2)--V 3.216926 4.975466 160 (A1)--V 3.313775 5.047164 161 (B2)--V 3.465771 5.254179 162 (B2)--V 3.586108 5.253714 163 (A1)--V 4.137049 10.287676 164 (B2)--V 4.157016 10.023399 165 (A1)--V 4.209628 10.191249 166 (A1)--V 4.269447 10.364341 167 (B2)--V 4.272478 10.201493 168 (A1)--V 4.436360 10.138682 169 (A1)--V 4.477903 10.585472 170 (B2)--V 4.541631 10.296023 171 (A1)--V 4.754376 11.089146 172 (B2)--V 4.808192 11.075746 173 (B2)--V 5.017155 11.435865 Total kinetic energy from orbitals= 5.079865389605D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/587402/Gau-5343.EIn" output file "/scratch/webmo-13362/587402/Gau-5343.EOu" message file "/scratch/webmo-13362/587402/Gau-5343.EMs" fchk file "/scratch/webmo-13362/587402/Gau-5343.EFC" mat. el file "/scratch/webmo-13362/587402/Gau-5343.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/587402/Gau-5343.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 52 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 52 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 52 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 137 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 137 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 137 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 156 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 15 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 32 to matrix element file. Write BOND TYPES from file 0 offset 0 length 32 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 15 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 15 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 15 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 15 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 15 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 60 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 15 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 15 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 15 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 15 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 15 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 15 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 15 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 15 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 45 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 45 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 15051 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 15051 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 15051 length 15051 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 15051 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 29929 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 45153 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 173 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 29929 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 15051 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 15051 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 15051 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 15051 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: C8H4O2N(-1) phthalamide anion NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.07030 2 C 1 s Val( 2s) 0.96599 0.02607 3 C 1 s Ryd( 3s) 0.00046 1.30157 4 C 1 s Ryd( 4s) 0.00007 4.21351 5 C 1 px Val( 2p) 1.03413 0.01622 6 C 1 px Ryd( 3p) 0.00086 0.74021 7 C 1 py Val( 2p) 1.09172 0.11286 8 C 1 py Ryd( 3p) 0.00401 0.91782 9 C 1 pz Val( 2p) 1.15053 0.09208 10 C 1 pz Ryd( 3p) 0.00449 1.14315 11 C 1 dxy Ryd( 3d) 0.00050 2.03073 12 C 1 dxz Ryd( 3d) 0.00036 1.95068 13 C 1 dyz Ryd( 3d) 0.00099 2.47864 14 C 1 dx2y2 Ryd( 3d) 0.00067 2.44479 15 C 1 dz2 Ryd( 3d) 0.00092 2.40823 16 C 2 s Cor( 1s) 2.00000 -10.07030 17 C 2 s Val( 2s) 0.96599 0.02607 18 C 2 s Ryd( 3s) 0.00046 1.30157 19 C 2 s Ryd( 4s) 0.00007 4.21351 20 C 2 px Val( 2p) 1.03413 0.01622 21 C 2 px Ryd( 3p) 0.00086 0.74021 22 C 2 py Val( 2p) 1.09172 0.11286 23 C 2 py Ryd( 3p) 0.00401 0.91782 24 C 2 pz Val( 2p) 1.15053 0.09208 25 C 2 pz Ryd( 3p) 0.00449 1.14315 26 C 2 dxy Ryd( 3d) 0.00050 2.03073 27 C 2 dxz Ryd( 3d) 0.00036 1.95068 28 C 2 dyz Ryd( 3d) 0.00099 2.47864 29 C 2 dx2y2 Ryd( 3d) 0.00067 2.44479 30 C 2 dz2 Ryd( 3d) 0.00092 2.40823 31 C 3 s Cor( 1s) 2.00000 -10.06257 32 C 3 s Val( 2s) 0.95830 0.05092 33 C 3 s Ryd( 3s) 0.00068 1.44194 34 C 3 s Ryd( 4s) 0.00006 4.10865 35 C 3 px Val( 2p) 0.99883 0.02787 36 C 3 px Ryd( 3p) 0.00086 0.75148 37 C 3 py Val( 2p) 1.19761 0.09085 38 C 3 py Ryd( 3p) 0.00533 1.27800 39 C 3 pz Val( 2p) 1.05894 0.13753 40 C 3 pz Ryd( 3p) 0.00418 0.82253 41 C 3 dxy Ryd( 3d) 0.00035 1.94518 42 C 3 dxz Ryd( 3d) 0.00050 2.07985 43 C 3 dyz Ryd( 3d) 0.00079 2.53488 44 C 3 dx2y2 Ryd( 3d) 0.00094 2.34911 45 C 3 dz2 Ryd( 3d) 0.00081 2.56084 46 C 4 s Cor( 1s) 2.00000 -10.04303 47 C 4 s Val( 2s) 0.92410 0.08600 48 C 4 s Ryd( 3s) 0.00199 1.26056 49 C 4 s Ryd( 4s) 0.00007 4.39092 50 C 4 px Val( 2p) 0.96295 0.04858 51 C 4 px Ryd( 3p) 0.00034 0.84559 52 C 4 py Val( 2p) 1.07834 0.14082 53 C 4 py Ryd( 3p) 0.00609 1.24699 54 C 4 pz Val( 2p) 1.12794 0.13032 55 C 4 pz Ryd( 3p) 0.00489 1.48409 56 C 4 dxy Ryd( 3d) 0.00052 2.07887 57 C 4 dxz Ryd( 3d) 0.00055 2.05901 58 C 4 dyz Ryd( 3d) 0.00072 2.56810 59 C 4 dx2y2 Ryd( 3d) 0.00063 2.56129 60 C 4 dz2 Ryd( 3d) 0.00091 2.62748 61 C 5 s Cor( 1s) 2.00000 -10.04303 62 C 5 s Val( 2s) 0.92410 0.08600 63 C 5 s Ryd( 3s) 0.00199 1.26056 64 C 5 s Ryd( 4s) 0.00007 4.39092 65 C 5 px Val( 2p) 0.96295 0.04858 66 C 5 px Ryd( 3p) 0.00034 0.84559 67 C 5 py Val( 2p) 1.07834 0.14082 68 C 5 py Ryd( 3p) 0.00609 1.24699 69 C 5 pz Val( 2p) 1.12794 0.13032 70 C 5 pz Ryd( 3p) 0.00489 1.48409 71 C 5 dxy Ryd( 3d) 0.00052 2.07887 72 C 5 dxz Ryd( 3d) 0.00055 2.05901 73 C 5 dyz Ryd( 3d) 0.00072 2.56810 74 C 5 dx2y2 Ryd( 3d) 0.00063 2.56129 75 C 5 dz2 Ryd( 3d) 0.00091 2.62748 76 C 6 s Cor( 1s) 2.00000 -10.06257 77 C 6 s Val( 2s) 0.95830 0.05092 78 C 6 s Ryd( 3s) 0.00068 1.44194 79 C 6 s Ryd( 4s) 0.00006 4.10865 80 C 6 px Val( 2p) 0.99883 0.02787 81 C 6 px Ryd( 3p) 0.00086 0.75148 82 C 6 py Val( 2p) 1.19761 0.09085 83 C 6 py Ryd( 3p) 0.00533 1.27800 84 C 6 pz Val( 2p) 1.05894 0.13753 85 C 6 pz Ryd( 3p) 0.00418 0.82253 86 C 6 dxy Ryd( 3d) 0.00035 1.94518 87 C 6 dxz Ryd( 3d) 0.00050 2.07985 88 C 6 dyz Ryd( 3d) 0.00079 2.53488 89 C 6 dx2y2 Ryd( 3d) 0.00094 2.34911 90 C 6 dz2 Ryd( 3d) 0.00081 2.56084 91 H 7 s Val( 1s) 0.76586 0.23035 92 H 7 s Ryd( 2s) 0.00218 0.70020 93 C 8 s Cor( 1s) 2.00000 -10.10057 94 C 8 s Val( 2s) 0.79225 0.10668 95 C 8 s Ryd( 3s) 0.00499 1.54496 96 C 8 s Ryd( 4s) 0.00034 3.59825 97 C 8 px Val( 2p) 0.82826 0.06902 98 C 8 px Ryd( 3p) 0.00149 0.78218 99 C 8 py Val( 2p) 0.78496 0.24971 100 C 8 py Ryd( 3p) 0.01670 1.02229 101 C 8 pz Val( 2p) 0.91428 0.18376 102 C 8 pz Ryd( 3p) 0.01099 0.92231 103 C 8 dxy Ryd( 3d) 0.00299 2.32968 104 C 8 dxz Ryd( 3d) 0.00052 2.10047 105 C 8 dyz Ryd( 3d) 0.00298 2.72466 106 C 8 dx2y2 Ryd( 3d) 0.00122 2.72038 107 C 8 dz2 Ryd( 3d) 0.00187 2.54346 108 O 9 s Cor( 1s) 2.00000 -18.93918 109 O 9 s Val( 2s) 1.70158 -0.47342 110 O 9 s Ryd( 3s) 0.00075 2.37451 111 O 9 s Ryd( 4s) 0.00005 3.67731 112 O 9 px Val( 2p) 1.47516 -0.05291 113 O 9 px Ryd( 3p) 0.00117 1.20971 114 O 9 py Val( 2p) 1.60644 -0.08328 115 O 9 py Ryd( 3p) 0.00046 1.54962 116 O 9 pz Val( 2p) 1.85574 -0.06317 117 O 9 pz Ryd( 3p) 0.00145 1.37961 118 O 9 dxy Ryd( 3d) 0.00295 2.18082 119 O 9 dxz Ryd( 3d) 0.00038 2.02446 120 O 9 dyz Ryd( 3d) 0.00310 2.44552 121 O 9 dx2y2 Ryd( 3d) 0.00300 2.58344 122 O 9 dz2 Ryd( 3d) 0.00157 2.22780 123 N 10 s Cor( 1s) 2.00000 -14.11371 124 N 10 s Val( 2s) 1.45076 -0.20428 125 N 10 s Ryd( 3s) 0.00088 2.11781 126 N 10 s Ryd( 4s) 0.00002 4.18969 127 N 10 px Val( 2p) 1.36774 0.01839 128 N 10 px Ryd( 3p) 0.00119 1.02597 129 N 10 py Val( 2p) 1.19018 0.07663 130 N 10 py Ryd( 3p) 0.00283 1.40627 131 N 10 pz Val( 2p) 1.64359 0.00350 132 N 10 pz Ryd( 3p) 0.00253 1.07496 133 N 10 dxy Ryd( 3d) 0.00014 2.11557 134 N 10 dxz Ryd( 3d) 0.00359 2.05403 135 N 10 dyz Ryd( 3d) 0.00339 2.74755 136 N 10 dx2y2 Ryd( 3d) 0.00091 2.46044 137 N 10 dz2 Ryd( 3d) 0.00331 2.27894 138 C 11 s Cor( 1s) 2.00000 -10.10057 139 C 11 s Val( 2s) 0.79225 0.10668 140 C 11 s Ryd( 3s) 0.00499 1.54496 141 C 11 s Ryd( 4s) 0.00034 3.59825 142 C 11 px Val( 2p) 0.82826 0.06902 143 C 11 px Ryd( 3p) 0.00149 0.78218 144 C 11 py Val( 2p) 0.78496 0.24971 145 C 11 py Ryd( 3p) 0.01670 1.02229 146 C 11 pz Val( 2p) 0.91428 0.18376 147 C 11 pz Ryd( 3p) 0.01099 0.92231 148 C 11 dxy Ryd( 3d) 0.00299 2.32968 149 C 11 dxz Ryd( 3d) 0.00052 2.10047 150 C 11 dyz Ryd( 3d) 0.00298 2.72466 151 C 11 dx2y2 Ryd( 3d) 0.00122 2.72038 152 C 11 dz2 Ryd( 3d) 0.00187 2.54346 153 O 12 s Cor( 1s) 2.00000 -18.93918 154 O 12 s Val( 2s) 1.70158 -0.47342 155 O 12 s Ryd( 3s) 0.00075 2.37451 156 O 12 s Ryd( 4s) 0.00005 3.67731 157 O 12 px Val( 2p) 1.47516 -0.05291 158 O 12 px Ryd( 3p) 0.00117 1.20971 159 O 12 py Val( 2p) 1.60644 -0.08328 160 O 12 py Ryd( 3p) 0.00046 1.54962 161 O 12 pz Val( 2p) 1.85574 -0.06317 162 O 12 pz Ryd( 3p) 0.00145 1.37961 163 O 12 dxy Ryd( 3d) 0.00295 2.18082 164 O 12 dxz Ryd( 3d) 0.00038 2.02446 165 O 12 dyz Ryd( 3d) 0.00310 2.44552 166 O 12 dx2y2 Ryd( 3d) 0.00300 2.58344 167 O 12 dz2 Ryd( 3d) 0.00157 2.22780 168 H 13 s Val( 1s) 0.76586 0.23035 169 H 13 s Ryd( 2s) 0.00218 0.70020 170 H 14 s Val( 1s) 0.78387 0.20507 171 H 14 s Ryd( 2s) 0.00103 0.68494 172 H 15 s Val( 1s) 0.78387 0.20507 173 H 15 s Ryd( 2s) 0.00103 0.68494 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.25569 2.00000 4.24236 0.01333 6.25569 C 2 -0.25569 2.00000 4.24236 0.01333 6.25569 C 3 -0.22819 2.00000 4.21368 0.01451 6.22819 C 4 -0.11002 2.00000 4.09332 0.01670 6.11002 C 5 -0.11002 2.00000 4.09332 0.01670 6.11002 C 6 -0.22819 2.00000 4.21368 0.01451 6.22819 H 7 0.23196 0.00000 0.76586 0.00218 0.76804 C 8 0.63617 2.00000 3.31974 0.04409 5.36383 O 9 -0.65379 2.00000 6.63892 0.01487 8.65379 N 10 -0.67106 2.00000 5.65227 0.01879 7.67106 C 11 0.63617 2.00000 3.31974 0.04409 5.36383 O 12 -0.65379 2.00000 6.63892 0.01487 8.65379 H 13 0.23196 0.00000 0.76586 0.00218 0.76804 H 14 0.21510 0.00000 0.78387 0.00103 0.78490 H 15 0.21510 0.00000 0.78387 0.00103 0.78490 ==================================================================== * Total * -1.00000 21.99996 53.76780 0.23224 76.00000 Natural Population --------------------------------------------------------- Core 21.99996 ( 99.9998% of 22) Valence 53.76780 ( 99.5700% of 54) Natural Minimal Basis 75.76776 ( 99.6944% of 76) Natural Rydberg Basis 0.23224 ( 0.3056% of 76) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.97)2p( 3.28)3p( 0.01) C 2 [core]2s( 0.97)2p( 3.28)3p( 0.01) C 3 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 4 [core]2s( 0.92)2p( 3.17)3p( 0.01) C 5 [core]2s( 0.92)2p( 3.17)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.26)3p( 0.01) H 7 1s( 0.77) C 8 [core]2s( 0.79)2p( 2.53)3p( 0.03)3d( 0.01) O 9 [core]2s( 1.70)2p( 4.94)3d( 0.01) N 10 [core]2s( 1.45)2p( 4.20)3p( 0.01)3d( 0.01) C 11 [core]2s( 0.79)2p( 2.53)3p( 0.03)3d( 0.01) O 12 [core]2s( 1.70)2p( 4.94)3d( 0.01) H 13 1s( 0.77) H 14 1s( 0.78) H 15 1s( 0.78) 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 70.08018 5.91982 11 18 0 9 6 9 2 2 1.87 71.72293 4.27707 11 18 0 9 4 5 3 2 1.71 71.72293 4.27707 11 18 0 9 4 5 4 2 1.70 72.36138 3.63862 11 19 0 8 3 5 5 2 1.66 72.95332 3.04668 11 20 0 7 2 5 6 2 1.64 73.64681 2.35319 11 21 0 6 1 5 7 2 1.58 73.64681 2.35319 11 21 0 6 1 5 8 2 1.64 73.64681 2.35319 11 21 0 6 1 5 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 21.99996 (100.000% of 22) Valence Lewis 51.64685 ( 95.642% of 54) ================== ============================= Total Lewis 73.64681 ( 96.904% of 76) ----------------------------------------------------- Valence non-Lewis 2.20117 ( 2.896% of 76) Rydberg non-Lewis 0.15202 ( 0.200% of 76) ================== ============================= Total non-Lewis 2.35319 ( 3.096% of 76) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 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 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 8. (2.00000) CR ( 1) O 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) N 10 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) C 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) O 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.97834) LP ( 1) O 9 s( 58.43%)p 0.71( 41.53%)d 0.00( 0.04%) 0.0000 0.7644 0.0066 0.0000 0.0000 0.0000 0.6152 0.0031 0.1918 -0.0006 0.0000 0.0000 -0.0096 0.0166 0.0059 13. (1.87962) LP ( 2) O 9 s( 0.02%)p99.99( 99.82%)d 8.40( 0.16%) 0.0000 0.0134 0.0030 -0.0005 0.0000 0.0000 0.2821 0.0017 -0.9584 -0.0068 0.0000 0.0000 0.0327 0.0106 0.0205 14. (1.91416) LP ( 1) N 10 s( 36.52%)p 1.73( 63.35%)d 0.00( 0.13%) 0.0000 0.6043 0.0050 -0.0018 0.0000 0.0000 0.0000 0.0000 0.7958 -0.0145 0.0000 0.0000 0.0000 -0.0021 -0.0358 15. (1.37130) LP ( 2) N 10 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0508 0.0000 0.0000 0.0000 16. (1.97834) LP ( 1) O 12 s( 58.43%)p 0.71( 41.53%)d 0.00( 0.04%) 0.0000 0.7644 0.0066 0.0000 0.0000 0.0000 -0.6152 -0.0031 0.1918 -0.0006 0.0000 0.0000 0.0096 0.0166 0.0059 17. (1.87962) LP ( 2) O 12 s( 0.02%)p99.99( 99.82%)d 8.40( 0.16%) 0.0000 0.0134 0.0030 -0.0005 0.0000 0.0000 -0.2821 -0.0017 -0.9584 -0.0068 0.0000 0.0000 -0.0327 0.0106 0.0205 18. (1.98188) BD ( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 35.78%)p 1.79( 64.15%)d 0.00( 0.06%) 0.0000 0.5981 -0.0088 -0.0010 0.0000 0.0000 -0.7999 -0.0188 -0.0186 -0.0304 0.0000 0.0000 -0.0012 -0.0233 -0.0091 ( 50.00%) 0.7071* C 2 s( 35.78%)p 1.79( 64.15%)d 0.00( 0.06%) 0.0000 0.5981 -0.0088 -0.0010 0.0000 0.0000 0.7999 0.0188 -0.0186 -0.0304 0.0000 0.0000 0.0012 -0.0233 -0.0091 19. (1.70859) BD ( 2) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0152 0.0000 0.0000 0.0000 0.0000 -0.0172 0.0078 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0152 0.0000 0.0000 0.0000 0.0000 0.0172 0.0078 0.0000 0.0000 0.0000 20. (1.98025) BD ( 1) C 1- C 6 ( 50.18%) 0.7084* C 1 s( 35.74%)p 1.80( 64.20%)d 0.00( 0.06%) 0.0000 0.5978 -0.0053 -0.0017 0.0000 0.0000 0.4307 0.0346 0.6747 -0.0035 0.0000 0.0000 0.0167 -0.0087 0.0165 ( 49.82%) 0.7058* C 6 s( 35.10%)p 1.85( 64.84%)d 0.00( 0.06%) 0.0000 0.5924 -0.0100 0.0006 0.0000 0.0000 -0.3813 0.0211 -0.7083 -0.0302 0.0000 0.0000 0.0179 -0.0094 0.0141 21. (1.98474) BD ( 1) C 1- H 15 ( 60.90%) 0.7804* C 1 s( 28.40%)p 2.52( 71.52%)d 0.00( 0.08%) 0.0000 0.5328 0.0115 0.0024 0.0000 0.0000 0.4151 -0.0044 -0.7367 0.0115 0.0000 0.0000 -0.0197 -0.0074 0.0185 ( 39.10%) 0.6253* H 15 s(100.00%) 1.0000 0.0015 22. (1.98025) BD ( 1) C 2- C 3 ( 50.18%) 0.7084* C 2 s( 35.74%)p 1.80( 64.20%)d 0.00( 0.06%) 0.0000 0.5978 -0.0053 -0.0017 0.0000 0.0000 -0.4307 -0.0346 0.6747 -0.0035 0.0000 0.0000 -0.0167 -0.0087 0.0165 ( 49.82%) 0.7058* C 3 s( 35.10%)p 1.85( 64.84%)d 0.00( 0.06%) 0.0000 0.5924 -0.0100 0.0006 0.0000 0.0000 0.3813 -0.0211 -0.7083 -0.0302 0.0000 0.0000 -0.0179 -0.0094 0.0141 23. (1.98474) BD ( 1) C 2- H 14 ( 60.90%) 0.7804* C 2 s( 28.40%)p 2.52( 71.52%)d 0.00( 0.08%) 0.0000 0.5328 0.0115 0.0024 0.0000 0.0000 -0.4151 0.0044 -0.7367 0.0115 0.0000 0.0000 0.0197 -0.0074 0.0185 ( 39.10%) 0.6253* H 14 s(100.00%) 1.0000 0.0015 24. (1.97885) BD ( 1) C 3- C 4 ( 49.49%) 0.7035* C 3 s( 35.67%)p 1.80( 64.27%)d 0.00( 0.06%) 0.0000 0.5972 -0.0070 -0.0027 0.0000 0.0000 0.3815 -0.0176 0.7044 0.0230 0.0000 0.0000 0.0183 -0.0094 0.0150 ( 50.51%) 0.7107* C 4 s( 37.51%)p 1.66( 62.44%)d 0.00( 0.05%) 0.0000 0.6122 -0.0182 -0.0013 0.0000 0.0000 -0.4610 -0.0270 -0.6411 0.0063 0.0000 0.0000 0.0162 -0.0058 0.0141 25. (1.64204) BD ( 2) C 3- C 4 ( 51.37%) 0.7167* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0098 0.0000 0.0000 0.0000 0.0000 0.0185 0.0086 0.0000 0.0000 0.0000 ( 48.63%) 0.6974* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0079 0.0000 0.0000 0.0000 0.0000 0.0011 -0.0171 0.0000 0.0000 0.0000 26. (1.98367) BD ( 1) C 3- H 13 ( 61.93%) 0.7870* C 3 s( 29.17%)p 2.43( 70.76%)d 0.00( 0.07%) 0.0000 0.5399 0.0127 0.0019 0.0000 0.0000 -0.8411 0.0131 -0.0019 0.0041 0.0000 0.0000 -0.0005 -0.0238 -0.0119 ( 38.07%) 0.6170* H 13 s(100.00%) 1.0000 0.0040 27. (1.96719) BD ( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 32.45%)p 2.08( 67.49%)d 0.00( 0.06%) 0.0000 0.5696 -0.0053 -0.0014 0.0000 0.0000 0.8202 0.0073 -0.0460 -0.0014 0.0000 0.0000 -0.0009 -0.0237 -0.0078 ( 50.00%) 0.7071* C 5 s( 32.45%)p 2.08( 67.49%)d 0.00( 0.06%) 0.0000 0.5696 -0.0053 -0.0014 0.0000 0.0000 -0.8202 -0.0073 -0.0460 -0.0014 0.0000 0.0000 0.0009 -0.0237 -0.0078 28. (1.97782) BD ( 1) C 4- C 11 ( 54.84%) 0.7406* C 4 s( 29.96%)p 2.34( 69.99%)d 0.00( 0.04%) 0.0000 0.5472 0.0132 0.0027 0.0000 0.0000 -0.3368 -0.0156 0.7649 -0.0327 0.0000 0.0000 -0.0079 -0.0027 0.0195 ( 45.16%) 0.6720* C 11 s( 32.66%)p 2.06( 67.27%)d 0.00( 0.07%) 0.0000 0.5707 0.0299 -0.0038 0.0000 0.0000 0.1448 -0.0237 -0.8070 0.0021 0.0000 0.0000 -0.0111 0.0036 0.0239 29. (1.97885) BD ( 1) C 5- C 6 ( 50.51%) 0.7107* C 5 s( 37.51%)p 1.66( 62.44%)d 0.00( 0.05%) 0.0000 0.6122 -0.0182 -0.0013 0.0000 0.0000 0.4610 0.0270 -0.6411 0.0063 0.0000 0.0000 -0.0162 -0.0058 0.0141 ( 49.49%) 0.7035* C 6 s( 35.67%)p 1.80( 64.27%)d 0.00( 0.06%) 0.0000 0.5972 -0.0070 -0.0027 0.0000 0.0000 -0.3815 0.0176 0.7044 0.0230 0.0000 0.0000 -0.0183 -0.0094 0.0150 30. (1.64204) BD ( 2) C 5- C 6 ( 48.63%) 0.6974* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0079 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0171 0.0000 0.0000 0.0000 ( 51.37%) 0.7167* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0098 0.0000 0.0000 0.0000 0.0000 -0.0185 0.0086 0.0000 0.0000 0.0000 31. (1.97782) BD ( 1) C 5- C 8 ( 54.84%) 0.7406* C 5 s( 29.96%)p 2.34( 69.99%)d 0.00( 0.04%) 0.0000 0.5472 0.0132 0.0027 0.0000 0.0000 0.3368 0.0156 0.7649 -0.0327 0.0000 0.0000 0.0079 -0.0027 0.0195 ( 45.16%) 0.6720* C 8 s( 32.66%)p 2.06( 67.27%)d 0.00( 0.07%) 0.0000 0.5707 0.0299 -0.0038 0.0000 0.0000 -0.1448 0.0237 -0.8070 0.0021 0.0000 0.0000 0.0111 0.0036 0.0239 32. (1.98367) BD ( 1) C 6- H 7 ( 61.93%) 0.7870* C 6 s( 29.17%)p 2.43( 70.76%)d 0.00( 0.07%) 0.0000 0.5399 0.0127 0.0019 0.0000 0.0000 0.8411 -0.0131 -0.0019 0.0041 0.0000 0.0000 0.0005 -0.0238 -0.0119 ( 38.07%) 0.6170* H 7 s(100.00%) 1.0000 0.0040 33. (1.99621) BD ( 1) C 8- O 9 ( 34.53%) 0.5876* C 8 s( 32.71%)p 2.05( 67.14%)d 0.00( 0.15%) 0.0000 0.5705 -0.0404 0.0054 0.0000 0.0000 0.7729 0.0550 0.2645 0.0320 0.0000 0.0000 0.0197 -0.0273 -0.0193 ( 65.47%) 0.8092* O 9 s( 41.53%)p 1.40( 58.19%)d 0.01( 0.29%) 0.0000 0.6443 -0.0126 -0.0003 0.0000 0.0000 -0.7341 0.0120 -0.2071 0.0020 0.0000 0.0000 0.0259 -0.0410 -0.0224 34. (1.96692) BD ( 2) C 8- O 9 ( 30.03%) 0.5480* C 8 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0391 0.0000 0.0000 0.0000 0.0000 0.0462 0.0091 0.0000 0.0000 0.0000 ( 69.97%) 0.8365* O 9 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0110 0.0000 0.0000 0.0000 0.0000 -0.0453 -0.0155 0.0000 0.0000 0.0000 35. (1.98340) BD ( 1) C 8- N 10 ( 41.17%) 0.6416* C 8 s( 34.33%)p 1.91( 65.57%)d 0.00( 0.10%) 0.0000 0.5859 0.0007 0.0020 0.0000 0.0000 -0.6146 0.0066 0.5244 0.0538 0.0000 0.0000 -0.0274 -0.0161 -0.0032 ( 58.83%) 0.7670* N 10 s( 31.71%)p 2.15( 68.09%)d 0.01( 0.19%) 0.0000 0.5631 -0.0073 0.0014 0.0000 0.0000 0.7058 0.0243 -0.4266 0.0146 0.0000 0.0000 -0.0356 -0.0193 0.0168 36. (1.98340) BD ( 1) N 10- C 11 ( 58.83%) 0.7670* N 10 s( 31.71%)p 2.15( 68.09%)d 0.01( 0.19%) 0.0000 0.5631 -0.0073 0.0014 0.0000 0.0000 -0.7058 -0.0243 -0.4266 0.0146 0.0000 0.0000 0.0356 -0.0193 0.0168 ( 41.17%) 0.6416* C 11 s( 34.33%)p 1.91( 65.57%)d 0.00( 0.10%) 0.0000 0.5859 0.0007 0.0020 0.0000 0.0000 0.6146 -0.0066 0.5244 0.0538 0.0000 0.0000 0.0274 -0.0161 -0.0032 37. (1.99621) BD ( 1) C 11- O 12 ( 34.53%) 0.5876* C 11 s( 32.71%)p 2.05( 67.14%)d 0.00( 0.15%) 0.0000 0.5705 -0.0404 0.0054 0.0000 0.0000 -0.7729 -0.0550 0.2645 0.0320 0.0000 0.0000 -0.0197 -0.0273 -0.0193 ( 65.47%) 0.8092* O 12 s( 41.53%)p 1.40( 58.19%)d 0.01( 0.29%) 0.0000 0.6443 -0.0126 -0.0003 0.0000 0.0000 0.7341 -0.0120 -0.2071 0.0020 0.0000 0.0000 -0.0259 -0.0410 -0.0224 38. (1.96692) BD ( 2) C 11- O 12 ( 30.03%) 0.5480* C 11 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0391 0.0000 0.0000 0.0000 0.0000 -0.0462 0.0091 0.0000 0.0000 0.0000 ( 69.97%) 0.8365* O 12 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0453 -0.0155 0.0000 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 39. (0.01486) BD*( 1) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 35.78%)p 1.79( 64.15%)d 0.00( 0.06%) 0.0000 0.5981 -0.0088 -0.0010 0.0000 0.0000 -0.7999 -0.0188 -0.0186 -0.0304 0.0000 0.0000 -0.0012 -0.0233 -0.0091 ( 50.00%) -0.7071* C 2 s( 35.78%)p 1.79( 64.15%)d 0.00( 0.06%) 0.0000 0.5981 -0.0088 -0.0010 0.0000 0.0000 0.7999 0.0188 -0.0186 -0.0304 0.0000 0.0000 0.0012 -0.0233 -0.0091 40. (0.36062) BD*( 2) C 1- C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0152 0.0000 0.0000 0.0000 0.0000 -0.0172 0.0078 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0152 0.0000 0.0000 0.0000 0.0000 0.0172 0.0078 0.0000 0.0000 0.0000 41. (0.01427) BD*( 1) C 1- C 6 ( 49.82%) 0.7058* C 1 s( 35.74%)p 1.80( 64.20%)d 0.00( 0.06%) 0.0000 0.5978 -0.0053 -0.0017 0.0000 0.0000 0.4307 0.0346 0.6747 -0.0035 0.0000 0.0000 0.0167 -0.0087 0.0165 ( 50.18%) -0.7084* C 6 s( 35.10%)p 1.85( 64.84%)d 0.00( 0.06%) 0.0000 0.5924 -0.0100 0.0006 0.0000 0.0000 -0.3813 0.0211 -0.7083 -0.0302 0.0000 0.0000 0.0179 -0.0094 0.0141 42. (0.01284) BD*( 1) C 1- H 15 ( 39.10%) 0.6253* C 1 s( 28.40%)p 2.52( 71.52%)d 0.00( 0.08%) 0.0000 -0.5328 -0.0115 -0.0024 0.0000 0.0000 -0.4151 0.0044 0.7367 -0.0115 0.0000 0.0000 0.0197 0.0074 -0.0185 ( 60.90%) -0.7804* H 15 s(100.00%) -1.0000 -0.0015 43. (0.01427) BD*( 1) C 2- C 3 ( 49.82%) 0.7058* C 2 s( 35.74%)p 1.80( 64.20%)d 0.00( 0.06%) 0.0000 0.5978 -0.0053 -0.0017 0.0000 0.0000 -0.4307 -0.0346 0.6747 -0.0035 0.0000 0.0000 -0.0167 -0.0087 0.0165 ( 50.18%) -0.7084* C 3 s( 35.10%)p 1.85( 64.84%)d 0.00( 0.06%) 0.0000 0.5924 -0.0100 0.0006 0.0000 0.0000 0.3813 -0.0211 -0.7083 -0.0302 0.0000 0.0000 -0.0179 -0.0094 0.0141 44. (0.01284) BD*( 1) C 2- H 14 ( 39.10%) 0.6253* C 2 s( 28.40%)p 2.52( 71.52%)d 0.00( 0.08%) 0.0000 -0.5328 -0.0115 -0.0024 0.0000 0.0000 0.4151 -0.0044 0.7367 -0.0115 0.0000 0.0000 -0.0197 0.0074 -0.0185 ( 60.90%) -0.7804* H 14 s(100.00%) -1.0000 -0.0015 45. (0.02213) BD*( 1) C 3- C 4 ( 50.51%) 0.7107* C 3 s( 35.67%)p 1.80( 64.27%)d 0.00( 0.06%) 0.0000 -0.5972 0.0070 0.0027 0.0000 0.0000 -0.3815 0.0176 -0.7044 -0.0230 0.0000 0.0000 -0.0183 0.0094 -0.0150 ( 49.49%) -0.7035* C 4 s( 37.51%)p 1.66( 62.44%)d 0.00( 0.05%) 0.0000 -0.6122 0.0182 0.0013 0.0000 0.0000 0.4610 0.0270 0.6411 -0.0063 0.0000 0.0000 -0.0162 0.0058 -0.0141 46. (0.32022) BD*( 2) C 3- C 4 ( 48.63%) 0.6974* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0098 0.0000 0.0000 0.0000 0.0000 -0.0185 -0.0086 0.0000 0.0000 0.0000 ( 51.37%) -0.7167* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 -0.9998 -0.0079 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0171 0.0000 0.0000 0.0000 47. (0.01719) BD*( 1) C 3- H 13 ( 38.07%) 0.6170* C 3 s( 29.17%)p 2.43( 70.76%)d 0.00( 0.07%) 0.0000 -0.5399 -0.0127 -0.0019 0.0000 0.0000 0.8411 -0.0131 0.0019 -0.0041 0.0000 0.0000 0.0005 0.0238 0.0119 ( 61.93%) -0.7870* H 13 s(100.00%) -1.0000 -0.0040 48. (0.02324) BD*( 1) C 4- C 5 ( 50.00%) 0.7071* C 4 s( 32.45%)p 2.08( 67.49%)d 0.00( 0.06%) 0.0000 0.5696 -0.0053 -0.0014 0.0000 0.0000 0.8202 0.0073 -0.0460 -0.0014 0.0000 0.0000 -0.0009 -0.0237 -0.0078 ( 50.00%) -0.7071* C 5 s( 32.45%)p 2.08( 67.49%)d 0.00( 0.06%) 0.0000 0.5696 -0.0053 -0.0014 0.0000 0.0000 -0.8202 -0.0073 -0.0460 -0.0014 0.0000 0.0000 0.0009 -0.0237 -0.0078 49. (0.09819) BD*( 1) C 4- C 11 ( 45.16%) 0.6720* C 4 s( 29.96%)p 2.34( 69.99%)d 0.00( 0.04%) 0.0000 -0.5472 -0.0132 -0.0027 0.0000 0.0000 0.3368 0.0156 -0.7649 0.0327 0.0000 0.0000 0.0079 0.0027 -0.0195 ( 54.84%) -0.7406* C 11 s( 32.66%)p 2.06( 67.27%)d 0.00( 0.07%) 0.0000 -0.5707 -0.0299 0.0038 0.0000 0.0000 -0.1448 0.0237 0.8070 -0.0021 0.0000 0.0000 0.0111 -0.0036 -0.0239 50. (0.02213) BD*( 1) C 5- C 6 ( 49.49%) 0.7035* C 5 s( 37.51%)p 1.66( 62.44%)d 0.00( 0.05%) 0.0000 0.6122 -0.0182 -0.0013 0.0000 0.0000 0.4610 0.0270 -0.6411 0.0063 0.0000 0.0000 -0.0162 -0.0058 0.0141 ( 50.51%) -0.7107* C 6 s( 35.67%)p 1.80( 64.27%)d 0.00( 0.06%) 0.0000 0.5972 -0.0070 -0.0027 0.0000 0.0000 -0.3815 0.0176 0.7044 0.0230 0.0000 0.0000 -0.0183 -0.0094 0.0150 51. (0.32022) BD*( 2) C 5- C 6 ( 51.37%) 0.7167* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.9998 0.0079 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0171 0.0000 0.0000 0.0000 ( 48.63%) -0.6974* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0098 0.0000 0.0000 0.0000 0.0000 -0.0185 0.0086 0.0000 0.0000 0.0000 52. (0.09819) BD*( 1) C 5- C 8 ( 45.16%) 0.6720* C 5 s( 29.96%)p 2.34( 69.99%)d 0.00( 0.04%) 0.0000 -0.5472 -0.0132 -0.0027 0.0000 0.0000 -0.3368 -0.0156 -0.7649 0.0327 0.0000 0.0000 -0.0079 0.0027 -0.0195 ( 54.84%) -0.7406* C 8 s( 32.66%)p 2.06( 67.27%)d 0.00( 0.07%) 0.0000 -0.5707 -0.0299 0.0038 0.0000 0.0000 0.1448 -0.0237 0.8070 -0.0021 0.0000 0.0000 -0.0111 -0.0036 -0.0239 53. (0.01719) BD*( 1) C 6- H 7 ( 38.07%) 0.6170* C 6 s( 29.17%)p 2.43( 70.76%)d 0.00( 0.07%) 0.0000 -0.5399 -0.0127 -0.0019 0.0000 0.0000 -0.8411 0.0131 0.0019 -0.0041 0.0000 0.0000 -0.0005 0.0238 0.0119 ( 61.93%) -0.7870* H 7 s(100.00%) -1.0000 -0.0040 54. (0.02013) BD*( 1) C 8- O 9 ( 65.47%) 0.8092* C 8 s( 32.71%)p 2.05( 67.14%)d 0.00( 0.15%) 0.0000 0.5705 -0.0404 0.0054 0.0000 0.0000 0.7729 0.0550 0.2645 0.0320 0.0000 0.0000 0.0197 -0.0273 -0.0193 ( 34.53%) -0.5876* O 9 s( 41.53%)p 1.40( 58.19%)d 0.01( 0.29%) 0.0000 0.6443 -0.0126 -0.0003 0.0000 0.0000 -0.7341 0.0120 -0.2071 0.0020 0.0000 0.0000 0.0259 -0.0410 -0.0224 55. (0.33988) BD*( 2) C 8- O 9 ( 69.97%) 0.8365* C 8 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0391 0.0000 0.0000 0.0000 0.0000 0.0462 0.0091 0.0000 0.0000 0.0000 ( 30.03%) -0.5480* O 9 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0110 0.0000 0.0000 0.0000 0.0000 -0.0453 -0.0155 0.0000 0.0000 0.0000 56. (0.05638) BD*( 1) C 8- N 10 ( 58.83%) 0.7670* C 8 s( 34.33%)p 1.91( 65.57%)d 0.00( 0.10%) 0.0000 0.5859 0.0007 0.0020 0.0000 0.0000 -0.6146 0.0066 0.5244 0.0538 0.0000 0.0000 -0.0274 -0.0161 -0.0032 ( 41.17%) -0.6416* N 10 s( 31.71%)p 2.15( 68.09%)d 0.01( 0.19%) 0.0000 0.5631 -0.0073 0.0014 0.0000 0.0000 0.7058 0.0243 -0.4266 0.0146 0.0000 0.0000 -0.0356 -0.0193 0.0168 57. (0.05638) BD*( 1) N 10- C 11 ( 41.17%) 0.6416* N 10 s( 31.71%)p 2.15( 68.09%)d 0.01( 0.19%) 0.0000 -0.5631 0.0073 -0.0014 0.0000 0.0000 0.7058 0.0243 0.4266 -0.0146 0.0000 0.0000 -0.0356 0.0193 -0.0168 ( 58.83%) -0.7670* C 11 s( 34.33%)p 1.91( 65.57%)d 0.00( 0.10%) 0.0000 -0.5859 -0.0007 -0.0020 0.0000 0.0000 -0.6146 0.0066 -0.5244 -0.0538 0.0000 0.0000 -0.0274 0.0161 0.0032 58. (0.02013) BD*( 1) C 11- O 12 ( 65.47%) 0.8092* C 11 s( 32.71%)p 2.05( 67.14%)d 0.00( 0.15%) 0.0000 0.5705 -0.0404 0.0054 0.0000 0.0000 -0.7729 -0.0550 0.2645 0.0320 0.0000 0.0000 -0.0197 -0.0273 -0.0193 ( 34.53%) -0.5876* O 12 s( 41.53%)p 1.40( 58.19%)d 0.01( 0.29%) 0.0000 0.6443 -0.0126 -0.0003 0.0000 0.0000 0.7341 -0.0120 -0.2071 0.0020 0.0000 0.0000 -0.0259 -0.0410 -0.0224 59. (0.33988) BD*( 2) C 11- O 12 ( 69.97%) 0.8365* C 11 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0391 0.0000 0.0000 0.0000 0.0000 -0.0462 0.0091 0.0000 0.0000 0.0000 ( 30.03%) -0.5480* O 12 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0453 -0.0155 0.0000 0.0000 0.0000 60. (0.00443) RY ( 1) C 1 s( 0.21%)p99.99( 92.25%)d36.67( 7.54%) 0.0000 -0.0140 0.0412 -0.0129 0.0000 0.0000 0.0133 0.4666 -0.0271 -0.8390 0.0000 0.0000 0.2319 -0.0477 -0.1392 61. (0.00215) RY ( 2) C 1 s( 0.08%)p99.99( 98.79%)d14.88( 1.14%) 0.0000 0.0008 0.0263 -0.0086 0.0000 0.0000 -0.0358 0.8673 -0.0169 0.4838 0.0000 0.0000 -0.0564 -0.0439 -0.0791 62. (0.00072) RY ( 3) C 1 s( 0.00%)p 1.00( 10.90%)d 8.18( 89.10%) 0.0000 0.0000 0.0000 0.0000 0.0062 -0.3301 0.0000 0.0000 0.0000 0.0000 0.8460 0.4187 0.0000 0.0000 0.0000 63. (0.00052) RY ( 4) C 1 s( 0.00%)p 1.00( 79.66%)d 0.26( 20.34%) 0.0000 0.0000 0.0000 0.0000 0.0125 0.8924 0.0000 0.0000 0.0000 0.0000 0.1351 0.4303 0.0000 0.0000 0.0000 64. (0.00021) RY ( 5) C 1 s( 98.21%)p 0.00( 0.36%)d 0.01( 1.43%) 0.0000 0.0049 0.9506 -0.2802 0.0000 0.0000 -0.0058 -0.0544 0.0133 0.0204 0.0000 0.0000 -0.0545 0.0287 -0.1026 65. (0.00012) RY ( 6) C 1 s( 0.99%)p 1.17( 1.15%)d99.07( 97.86%) 0.0000 -0.0012 0.0921 -0.0374 0.0000 0.0000 -0.0265 0.0974 -0.0114 0.0347 0.0000 0.0000 0.4606 0.4018 0.7778 66. (0.00004) RY ( 7) C 1 s( 99.30%)p 0.00( 0.01%)d 0.01( 0.69%) 67. (0.00001) RY ( 8) C 1 s( 0.34%)p15.87( 5.42%)d99.99( 94.24%) 68. (0.00000) RY ( 9) C 1 s( 0.95%)p 2.25( 2.15%)d99.99( 96.89%) 69. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 9.48%)d 9.55( 90.52%) 70. (0.00443) RY ( 1) C 2 s( 0.21%)p99.99( 92.25%)d36.67( 7.54%) 0.0000 -0.0140 0.0412 -0.0129 0.0000 0.0000 -0.0133 -0.4666 -0.0271 -0.8390 0.0000 0.0000 -0.2319 -0.0477 -0.1392 71. (0.00215) RY ( 2) C 2 s( 0.08%)p99.99( 98.79%)d14.88( 1.14%) 0.0000 0.0008 0.0263 -0.0086 0.0000 0.0000 0.0358 -0.8673 -0.0169 0.4838 0.0000 0.0000 0.0564 -0.0439 -0.0791 72. (0.00072) RY ( 3) C 2 s( 0.00%)p 1.00( 10.90%)d 8.18( 89.10%) 0.0000 0.0000 0.0000 0.0000 -0.0062 0.3301 0.0000 0.0000 0.0000 0.0000 0.8460 -0.4187 0.0000 0.0000 0.0000 73. (0.00052) RY ( 4) C 2 s( 0.00%)p 1.00( 79.66%)d 0.26( 20.34%) 0.0000 0.0000 0.0000 0.0000 0.0125 0.8924 0.0000 0.0000 0.0000 0.0000 -0.1351 0.4303 0.0000 0.0000 0.0000 74. (0.00021) RY ( 5) C 2 s( 98.21%)p 0.00( 0.36%)d 0.01( 1.43%) 0.0000 0.0049 0.9506 -0.2802 0.0000 0.0000 0.0058 0.0544 0.0133 0.0204 0.0000 0.0000 0.0545 0.0287 -0.1026 75. (0.00012) RY ( 6) C 2 s( 0.99%)p 1.17( 1.15%)d99.07( 97.86%) 0.0000 -0.0012 0.0921 -0.0374 0.0000 0.0000 0.0265 -0.0974 -0.0114 0.0347 0.0000 0.0000 -0.4606 0.4018 0.7778 76. (0.00004) RY ( 7) C 2 s( 99.30%)p 0.00( 0.01%)d 0.01( 0.69%) 77. (0.00001) RY ( 8) C 2 s( 0.34%)p15.87( 5.42%)d99.99( 94.24%) 78. (0.00000) RY ( 9) C 2 s( 0.95%)p 2.25( 2.15%)d99.99( 96.89%) 79. (0.00000) RY (10) C 2 s( 0.00%)p 1.00( 9.48%)d 9.55( 90.52%) 80. (0.00508) RY ( 1) C 3 s( 0.78%)p99.99( 91.86%)d 9.45( 7.36%) 0.0000 -0.0133 0.0820 -0.0298 0.0000 0.0000 -0.0293 -0.9526 -0.0016 0.1011 0.0000 0.0000 -0.0069 0.1569 0.2213 81. (0.00284) RY ( 2) C 3 s( 0.09%)p99.99( 98.79%)d12.34( 1.12%) 0.0000 -0.0033 0.0277 0.0113 0.0000 0.0000 -0.0088 -0.0955 0.0349 -0.9887 0.0000 0.0000 0.1022 0.0146 0.0233 82. (0.00072) RY ( 3) C 3 s( 0.00%)p 1.00( 93.69%)d 0.07( 6.31%) 0.0000 0.0000 0.0000 0.0000 0.0079 0.9679 0.0000 0.0000 0.0000 0.0000 0.1712 -0.1837 0.0000 0.0000 0.0000 83. (0.00057) RY ( 4) C 3 s( 0.00%)p 1.00( 3.18%)d30.46( 96.82%) 0.0000 0.0000 0.0000 0.0000 -0.0076 0.1781 0.0000 0.0000 0.0000 0.0000 0.0480 0.9828 0.0000 0.0000 0.0000 84. (0.00031) RY ( 5) C 3 s( 97.27%)p 0.00( 0.33%)d 0.02( 2.40%) 0.0000 0.0031 0.9820 -0.0918 0.0000 0.0000 0.0212 0.0530 -0.0003 0.0082 0.0000 0.0000 -0.0926 -0.0813 -0.0940 85. (0.00009) RY ( 6) C 3 s( 0.68%)p 2.08( 1.42%)d99.99( 97.90%) 86. (0.00004) RY ( 7) C 3 s( 98.11%)p 0.00( 0.17%)d 0.02( 1.72%) 87. (0.00002) RY ( 8) C 3 s( 2.66%)p 2.62( 6.97%)d34.03( 90.38%) 88. (0.00002) RY ( 9) C 3 s( 0.00%)p 1.00( 3.17%)d30.54( 96.83%) 89. (0.00000) RY (10) C 3 s( 0.48%)p 1.25( 0.60%)d99.99( 98.92%) 90. (0.00629) RY ( 1) C 4 s( 0.34%)p99.99( 96.47%)d 9.35( 3.19%) 0.0000 -0.0078 0.0574 0.0075 0.0000 0.0000 0.0122 -0.7982 0.0222 0.5718 0.0000 0.0000 0.1166 -0.0633 -0.1195 91. (0.00283) RY ( 2) C 4 s( 1.25%)p74.61( 93.61%)d 4.09( 5.13%) 0.0000 -0.0221 0.1098 0.0014 0.0000 0.0000 0.0193 -0.5849 -0.0258 -0.7701 0.0000 0.0000 -0.2207 0.0208 0.0468 92. (0.00135) RY ( 3) C 4 s( 95.48%)p 0.02( 1.82%)d 0.03( 2.70%) 0.0000 0.0131 0.9750 -0.0639 0.0000 0.0000 -0.0060 0.1210 -0.0204 0.0555 0.0000 0.0000 -0.0593 0.0200 -0.1519 93. (0.00075) RY ( 4) C 4 s( 0.00%)p 1.00( 6.85%)d13.60( 93.15%) 0.0000 0.0000 0.0000 0.0000 0.0133 -0.2614 0.0000 0.0000 0.0000 0.0000 0.6650 0.6995 0.0000 0.0000 0.0000 94. (0.00033) RY ( 5) C 4 s( 2.69%)p 0.50( 1.35%)d35.69( 95.96%) 0.0000 -0.0071 0.1305 -0.0990 0.0000 0.0000 0.0227 -0.0654 0.0023 -0.0935 0.0000 0.0000 0.7186 0.3630 0.5580 95. (0.00030) RY ( 6) C 4 s( 0.00%)p 1.00( 38.43%)d 1.60( 61.57%) 0.0000 0.0000 0.0000 0.0000 -0.0126 0.6198 0.0000 0.0000 0.0000 0.0000 0.6713 -0.4063 0.0000 0.0000 0.0000 96. (0.00028) RY ( 7) C 4 s( 0.00%)p 1.00( 54.75%)d 0.83( 45.25%) 0.0000 0.0000 0.0000 0.0000 0.0046 0.7399 0.0000 0.0000 0.0000 0.0000 -0.3274 0.5877 0.0000 0.0000 0.0000 97. (0.00007) RY ( 8) C 4 s( 10.49%)p 0.59( 6.16%)d 7.94( 83.34%) 98. (0.00005) RY ( 9) C 4 s( 84.69%)p 0.01( 0.46%)d 0.18( 14.85%) 99. (0.00001) RY (10) C 4 s( 5.13%)p 0.04( 0.21%)d18.47( 94.67%) 100. (0.00629) RY ( 1) C 5 s( 0.34%)p99.99( 96.47%)d 9.35( 3.19%) 0.0000 -0.0078 0.0574 0.0075 0.0000 0.0000 -0.0122 0.7982 0.0222 0.5718 0.0000 0.0000 -0.1166 -0.0633 -0.1195 101. (0.00283) RY ( 2) C 5 s( 1.25%)p74.61( 93.61%)d 4.09( 5.13%) 0.0000 -0.0221 0.1098 0.0014 0.0000 0.0000 -0.0193 0.5849 -0.0258 -0.7701 0.0000 0.0000 0.2207 0.0208 0.0468 102. (0.00135) RY ( 3) C 5 s( 95.48%)p 0.02( 1.82%)d 0.03( 2.70%) 0.0000 0.0131 0.9750 -0.0639 0.0000 0.0000 0.0060 -0.1210 -0.0204 0.0555 0.0000 0.0000 0.0593 0.0200 -0.1519 103. (0.00075) RY ( 4) C 5 s( 0.00%)p 1.00( 6.85%)d13.60( 93.15%) 0.0000 0.0000 0.0000 0.0000 0.0133 -0.2614 0.0000 0.0000 0.0000 0.0000 -0.6650 0.6995 0.0000 0.0000 0.0000 104. (0.00033) RY ( 5) C 5 s( 2.69%)p 0.50( 1.35%)d35.69( 95.96%) 0.0000 -0.0071 0.1305 -0.0990 0.0000 0.0000 -0.0227 0.0654 0.0023 -0.0935 0.0000 0.0000 -0.7186 0.3630 0.5580 105. (0.00030) RY ( 6) C 5 s( 0.00%)p 1.00( 38.43%)d 1.60( 61.57%) 0.0000 0.0000 0.0000 0.0000 0.0126 -0.6198 0.0000 0.0000 0.0000 0.0000 0.6713 0.4063 0.0000 0.0000 0.0000 106. (0.00028) RY ( 7) C 5 s( 0.00%)p 1.00( 54.75%)d 0.83( 45.25%) 0.0000 0.0000 0.0000 0.0000 0.0046 0.7399 0.0000 0.0000 0.0000 0.0000 0.3274 0.5877 0.0000 0.0000 0.0000 107. (0.00007) RY ( 8) C 5 s( 10.49%)p 0.59( 6.16%)d 7.94( 83.34%) 108. (0.00005) RY ( 9) C 5 s( 84.69%)p 0.01( 0.46%)d 0.18( 14.85%) 109. (0.00001) RY (10) C 5 s( 5.13%)p 0.04( 0.21%)d18.47( 94.67%) 110. (0.00508) RY ( 1) C 6 s( 0.78%)p99.99( 91.86%)d 9.45( 7.36%) 0.0000 -0.0133 0.0820 -0.0298 0.0000 0.0000 0.0293 0.9526 -0.0016 0.1011 0.0000 0.0000 0.0069 0.1569 0.2213 111. (0.00284) RY ( 2) C 6 s( 0.09%)p99.99( 98.79%)d12.34( 1.12%) 0.0000 -0.0033 0.0277 0.0113 0.0000 0.0000 0.0088 0.0955 0.0349 -0.9887 0.0000 0.0000 -0.1022 0.0146 0.0233 112. (0.00072) RY ( 3) C 6 s( 0.00%)p 1.00( 93.69%)d 0.07( 6.31%) 0.0000 0.0000 0.0000 0.0000 0.0079 0.9679 0.0000 0.0000 0.0000 0.0000 -0.1712 -0.1837 0.0000 0.0000 0.0000 113. (0.00057) RY ( 4) C 6 s( 0.00%)p 1.00( 3.18%)d30.46( 96.82%) 0.0000 0.0000 0.0000 0.0000 -0.0076 0.1781 0.0000 0.0000 0.0000 0.0000 -0.0480 0.9828 0.0000 0.0000 0.0000 114. (0.00031) RY ( 5) C 6 s( 97.27%)p 0.00( 0.33%)d 0.02( 2.40%) 0.0000 0.0031 0.9820 -0.0918 0.0000 0.0000 -0.0212 -0.0530 -0.0003 0.0082 0.0000 0.0000 0.0926 -0.0813 -0.0940 115. (0.00009) RY ( 6) C 6 s( 0.68%)p 2.08( 1.42%)d99.99( 97.90%) 116. (0.00004) RY ( 7) C 6 s( 98.11%)p 0.00( 0.17%)d 0.02( 1.72%) 117. (0.00002) RY ( 8) C 6 s( 2.66%)p 2.62( 6.97%)d34.03( 90.38%) 118. (0.00002) RY ( 9) C 6 s( 0.00%)p 1.00( 3.17%)d30.54( 96.83%) 119. (0.00000) RY (10) C 6 s( 0.48%)p 1.25( 0.60%)d99.99( 98.92%) 120. (0.00219) RY ( 1) H 7 s(100.00%) -0.0040 1.0000 121. (0.01567) RY ( 1) C 8 s( 12.15%)p 7.21( 87.63%)d 0.02( 0.22%) 0.0000 0.0575 0.3380 0.0633 0.0000 0.0000 0.0415 -0.9040 0.0175 -0.2389 0.0000 0.0000 -0.0154 -0.0424 -0.0133 122. (0.01061) RY ( 2) C 8 s( 4.15%)p18.93( 78.59%)d 4.16( 17.26%) 0.0000 0.0338 0.1943 0.0510 0.0000 0.0000 -0.0099 0.2836 0.0516 -0.8383 0.0000 0.0000 0.2194 0.1855 0.3001 123. (0.00410) RY ( 3) C 8 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 0.0000 0.0000 0.0000 0.0000 -0.0470 -0.0363 0.0000 0.0000 0.0000 0.0000 0.9963 -0.0618 0.0000 0.0000 0.0000 124. (0.00300) RY ( 4) C 8 s( 39.71%)p 0.15( 5.77%)d 1.37( 54.52%) 0.0000 -0.0079 0.6261 -0.0707 0.0000 0.0000 0.0432 0.1991 0.0129 0.1266 0.0000 0.0000 -0.6973 0.1588 0.1837 125. (0.00188) RY ( 5) C 8 s( 11.71%)p 1.68( 19.72%)d 5.85( 68.57%) 0.0000 -0.0102 0.2868 -0.1866 0.0000 0.0000 0.0122 -0.0559 0.0253 0.4396 0.0000 0.0000 0.5553 0.3760 0.4857 126. (0.00066) RY ( 6) C 8 s( 0.00%)p 1.00( 42.11%)d 1.37( 57.89%) 0.0000 0.0000 0.0000 0.0000 -0.0334 -0.6481 0.0000 0.0000 0.0000 0.0000 0.0219 0.7605 0.0000 0.0000 0.0000 127. (0.00016) RY ( 7) C 8 s( 65.21%)p 0.03( 1.76%)d 0.51( 33.04%) 0.0000 -0.0054 -0.2583 0.7651 0.0000 0.0000 0.0056 -0.0761 -0.0062 0.1081 0.0000 0.0000 -0.1708 -0.0174 0.5486 128. (0.00015) RY ( 8) C 8 s( 56.74%)p 0.11( 6.46%)d 0.65( 36.80%) 0.0000 -0.0234 0.5488 0.5154 0.0000 0.0000 -0.0095 0.2219 0.0028 0.1235 0.0000 0.0000 0.3550 -0.3411 -0.3544 129. (0.00010) RY ( 9) C 8 s( 0.00%)p 1.00( 57.76%)d 0.73( 42.24%) 130. (0.00000) RY (10) C 8 s( 10.63%)p 0.01( 0.10%)d 8.40( 89.27%) 131. (0.00152) RY ( 1) O 9 s( 1.18%)p82.72( 97.26%)d 1.33( 1.56%) 0.0000 -0.0027 0.1029 0.0341 0.0000 0.0000 0.0000 0.2854 0.0025 -0.9440 0.0000 0.0000 -0.0719 -0.0438 -0.0924 132. (0.00124) RY ( 2) O 9 s( 0.00%)p 1.00( 98.84%)d 0.01( 1.16%) 0.0000 0.0000 0.0000 0.0000 0.0146 0.9941 0.0000 0.0000 0.0000 0.0000 0.0970 -0.0465 0.0000 0.0000 0.0000 133. (0.00056) RY ( 3) O 9 s( 76.87%)p 0.28( 21.27%)d 0.02( 1.86%) 0.0000 0.0071 0.8766 0.0162 0.0000 0.0000 -0.0156 -0.4596 -0.0036 -0.0356 0.0000 0.0000 0.0083 0.0729 -0.1149 134. (0.00009) RY ( 4) O 9 s( 54.38%)p 0.29( 15.95%)d 0.55( 29.66%) 135. (0.00003) RY ( 5) O 9 s( 13.17%)p 3.94( 51.83%)d 2.66( 35.00%) 136. (0.00001) RY ( 6) O 9 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 137. (0.00001) RY ( 7) O 9 s( 13.40%)p 0.67( 9.00%)d 5.79( 77.60%) 138. (0.00001) RY ( 8) O 9 s( 28.23%)p 0.12( 3.53%)d 2.42( 68.24%) 139. (0.00000) RY ( 9) O 9 s( 0.00%)p 1.00( 1.07%)d92.10( 98.93%) 140. (0.00000) RY (10) O 9 s( 12.79%)p 0.13( 1.61%)d 6.69( 85.60%) 141. (0.00169) RY ( 1) N 10 s( 0.68%)p99.99( 93.07%)d 9.14( 6.25%) 0.0000 -0.0119 -0.0572 0.0585 0.0000 0.0000 0.0000 0.0000 0.0180 0.9646 0.0000 0.0000 0.0000 -0.1579 -0.1937 142. (0.00135) RY ( 2) N 10 s( 0.00%)p 1.00( 98.79%)d 0.01( 1.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0398 0.9931 0.0000 0.0000 0.0000 0.0000 -0.1101 0.0000 0.0000 143. (0.00118) RY ( 3) N 10 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0062 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0523 0.0000 0.0000 0.0000 144. (0.00087) RY ( 4) N 10 s( 92.45%)p 0.02( 1.40%)d 0.07( 6.15%) 0.0000 0.0081 0.9602 0.0486 0.0000 0.0000 0.0000 0.0000 -0.0009 0.1184 0.0000 0.0000 0.0000 0.1559 0.1929 145. (0.00020) RY ( 5) N 10 s( 0.00%)p 1.00( 1.47%)d67.25( 98.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0462 0.1119 0.0000 0.0000 0.0000 0.0000 0.9926 0.0000 0.0000 146. (0.00014) RY ( 6) N 10 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 147. (0.00005) RY ( 7) N 10 s( 4.57%)p 0.73( 3.33%)d20.16( 92.10%) 148. (0.00005) RY ( 8) N 10 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) 149. (0.00001) RY ( 9) N 10 s( 99.52%)p 0.00( 0.38%)d 0.00( 0.10%) 150. (0.00000) RY (10) N 10 s( 2.83%)p 0.72( 2.03%)d33.66( 95.14%) 151. (0.01567) RY ( 1) C 11 s( 12.15%)p 7.21( 87.63%)d 0.02( 0.22%) 0.0000 0.0575 0.3380 0.0633 0.0000 0.0000 -0.0415 0.9040 0.0175 -0.2389 0.0000 0.0000 0.0154 -0.0424 -0.0133 152. (0.01061) RY ( 2) C 11 s( 4.15%)p18.93( 78.59%)d 4.16( 17.26%) 0.0000 0.0338 0.1943 0.0510 0.0000 0.0000 0.0099 -0.2836 0.0516 -0.8383 0.0000 0.0000 -0.2194 0.1855 0.3001 153. (0.00410) RY ( 3) C 11 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 0.0000 0.0000 0.0000 0.0000 0.0470 0.0363 0.0000 0.0000 0.0000 0.0000 0.9963 0.0618 0.0000 0.0000 0.0000 154. (0.00300) RY ( 4) C 11 s( 39.71%)p 0.15( 5.77%)d 1.37( 54.52%) 0.0000 -0.0079 0.6261 -0.0707 0.0000 0.0000 -0.0432 -0.1991 0.0129 0.1266 0.0000 0.0000 0.6973 0.1588 0.1837 155. (0.00188) RY ( 5) C 11 s( 11.71%)p 1.68( 19.72%)d 5.85( 68.57%) 0.0000 -0.0102 0.2868 -0.1866 0.0000 0.0000 -0.0122 0.0559 0.0253 0.4396 0.0000 0.0000 -0.5553 0.3760 0.4857 156. (0.00066) RY ( 6) C 11 s( 0.00%)p 1.00( 42.11%)d 1.37( 57.89%) 0.0000 0.0000 0.0000 0.0000 -0.0334 -0.6481 0.0000 0.0000 0.0000 0.0000 -0.0219 0.7605 0.0000 0.0000 0.0000 157. (0.00016) RY ( 7) C 11 s( 65.21%)p 0.03( 1.76%)d 0.51( 33.04%) 0.0000 -0.0054 -0.2583 0.7651 0.0000 0.0000 -0.0056 0.0761 -0.0062 0.1081 0.0000 0.0000 0.1708 -0.0174 0.5486 158. (0.00015) RY ( 8) C 11 s( 56.74%)p 0.11( 6.46%)d 0.65( 36.80%) 0.0000 -0.0234 0.5488 0.5154 0.0000 0.0000 0.0095 -0.2219 0.0028 0.1235 0.0000 0.0000 -0.3550 -0.3411 -0.3544 159. (0.00010) RY ( 9) C 11 s( 0.00%)p 1.00( 57.76%)d 0.73( 42.24%) 160. (0.00000) RY (10) C 11 s( 10.63%)p 0.01( 0.10%)d 8.40( 89.27%) 161. (0.00152) RY ( 1) O 12 s( 1.18%)p82.72( 97.26%)d 1.33( 1.56%) 0.0000 -0.0027 0.1029 0.0341 0.0000 0.0000 0.0000 -0.2854 0.0025 -0.9440 0.0000 0.0000 0.0719 -0.0438 -0.0924 162. (0.00124) RY ( 2) O 12 s( 0.00%)p 1.00( 98.84%)d 0.01( 1.16%) 0.0000 0.0000 0.0000 0.0000 0.0146 0.9941 0.0000 0.0000 0.0000 0.0000 -0.0970 -0.0465 0.0000 0.0000 0.0000 163. (0.00056) RY ( 3) O 12 s( 76.87%)p 0.28( 21.27%)d 0.02( 1.86%) 0.0000 0.0071 0.8766 0.0162 0.0000 0.0000 0.0156 0.4596 -0.0036 -0.0356 0.0000 0.0000 -0.0083 0.0729 -0.1149 164. (0.00009) RY ( 4) O 12 s( 54.38%)p 0.29( 15.95%)d 0.55( 29.66%) 165. (0.00003) RY ( 5) O 12 s( 13.17%)p 3.94( 51.83%)d 2.66( 35.00%) 166. (0.00001) RY ( 6) O 12 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) 167. (0.00001) RY ( 7) O 12 s( 13.40%)p 0.67( 9.00%)d 5.79( 77.60%) 168. (0.00001) RY ( 8) O 12 s( 28.23%)p 0.12( 3.53%)d 2.42( 68.24%) 169. (0.00000) RY ( 9) O 12 s( 0.00%)p 1.00( 1.07%)d92.10( 98.93%) 170. (0.00000) RY (10) O 12 s( 12.79%)p 0.13( 1.61%)d 6.69( 85.60%) 171. (0.00219) RY ( 1) H 13 s(100.00%) -0.0040 1.0000 172. (0.00103) RY ( 1) H 14 s(100.00%) -0.0015 1.0000 173. (0.00103) RY ( 1) H 15 s(100.00%) -0.0015 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 12. LP ( 1) O 9 -- -- 72.4 90.0 -- -- -- -- 13. LP ( 2) O 9 -- -- 164.2 90.0 -- -- -- -- 14. LP ( 1) N 10 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) N 10 -- -- 91.1 180.0 -- -- -- -- 16. LP ( 1) O 12 -- -- 72.4 270.0 -- -- -- -- 17. LP ( 2) O 12 -- -- 164.2 270.0 -- -- -- -- 18. BD ( 1) C 1- C 2 90.0 270.0 91.7 270.0 1.7 91.7 90.0 1.7 19. BD ( 2) C 1- C 2 90.0 270.0 89.8 180.6 89.4 89.8 179.4 89.4 20. BD ( 1) C 1- C 6 30.7 90.0 32.8 90.0 2.0 151.4 270.0 2.1 22. BD ( 1) C 2- C 3 30.7 270.0 32.8 270.0 2.0 151.4 90.0 2.1 24. BD ( 1) C 3- C 4 31.4 90.0 29.0 90.0 2.4 144.6 270.0 4.0 25. BD ( 2) C 3- C 4 31.4 90.0 89.6 179.4 89.4 90.7 180.0 89.4 27. BD ( 1) C 4- C 5 90.0 90.0 92.9 90.0 2.9 92.9 270.0 2.9 28. BD ( 1) C 4- C 11 15.9 270.0 22.3 270.0 6.4 169.4 90.0 5.3 29. BD ( 1) C 5- C 6 148.6 90.0 144.6 90.0 4.0 29.0 270.0 2.4 30. BD ( 2) C 5- C 6 148.6 90.0 90.7 180.0 89.4 89.6 180.6 89.4 31. BD ( 1) C 5- C 8 15.9 90.0 22.3 90.0 6.4 169.4 270.0 5.3 33. BD ( 1) C 8- O 9 73.6 90.0 71.5 90.0 2.1 -- -- -- 34. BD ( 2) C 8- O 9 73.6 90.0 89.7 178.1 88.1 90.2 180.5 89.4 35. BD ( 1) C 8- N 10 54.5 270.0 49.8 270.0 4.7 121.8 90.0 3.7 36. BD ( 1) N 10- C 11 125.5 270.0 121.8 270.0 3.7 49.8 90.0 4.7 37. BD ( 1) C 11- O 12 73.6 270.0 71.5 270.0 2.1 -- -- -- 38. BD ( 2) C 11- O 12 73.6 270.0 89.7 181.9 88.1 90.2 179.5 89.4 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 9:- C 8-: N 10 58.8/41.2 3.6781 34 15 50 51 15 2. O 12:- C 11-: N 10 58.8/41.2 3.6781 38 15 58 59 15 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 12. LP ( 1) O 9 52. BD*( 1) C 5- C 8 1.72 0.93 0.036 12. LP ( 1) O 9 56. BD*( 1) C 8- N 10 1.68 1.05 0.037 12. LP ( 1) O 9 121. RY ( 1) C 8 11.78 1.35 0.113 12. LP ( 1) O 9 134. RY ( 4) O 9 0.76 2.99 0.043 13. LP ( 2) O 9 48. BD*( 1) C 4- C 5 0.51 0.81 0.018 13. LP ( 2) O 9 52. BD*( 1) C 5- C 8 22.00 0.63 0.105 13. LP ( 2) O 9 56. BD*( 1) C 8- N 10 21.46 0.75 0.113 13. LP ( 2) O 9 122. RY ( 2) C 8 1.45 1.33 0.039 13. LP ( 2) O 9 125. RY ( 5) C 8 1.76 2.32 0.057 14. LP ( 1) N 10 49. BD*( 1) C 4- C 11 8.54 0.69 0.068 14. LP ( 1) N 10 52. BD*( 1) C 5- C 8 8.54 0.69 0.068 14. LP ( 1) N 10 54. BD*( 1) C 8- O 9 2.33 0.88 0.041 14. LP ( 1) N 10 58. BD*( 1) C 11- O 12 2.33 0.88 0.041 14. LP ( 1) N 10 122. RY ( 2) C 8 2.47 1.39 0.052 14. LP ( 1) N 10 124. RY ( 4) C 8 0.87 2.20 0.039 14. LP ( 1) N 10 152. RY ( 2) C 11 2.47 1.39 0.052 14. LP ( 1) N 10 154. RY ( 4) C 11 0.87 2.20 0.039 15. LP ( 2) N 10 55. BD*( 2) C 8- O 9 108.54 0.18 0.124 15. LP ( 2) N 10 59. BD*( 2) C 11- O 12 108.54 0.18 0.124 15. LP ( 2) N 10 123. RY ( 3) C 8 2.54 2.30 0.068 15. LP ( 2) N 10 129. RY ( 9) C 8 1.22 1.34 0.036 15. LP ( 2) N 10 143. RY ( 3) N 10 1.30 1.02 0.032 15. LP ( 2) N 10 148. RY ( 8) N 10 1.24 2.03 0.045 15. LP ( 2) N 10 153. RY ( 3) C 11 2.54 2.30 0.068 15. LP ( 2) N 10 159. RY ( 9) C 11 1.22 1.34 0.036 16. LP ( 1) O 12 49. BD*( 1) C 4- C 11 1.72 0.93 0.036 16. LP ( 1) O 12 57. BD*( 1) N 10- C 11 1.68 1.05 0.037 16. LP ( 1) O 12 151. RY ( 1) C 11 11.78 1.35 0.113 16. LP ( 1) O 12 164. RY ( 4) O 12 0.76 2.99 0.043 17. LP ( 2) O 12 48. BD*( 1) C 4- C 5 0.51 0.81 0.018 17. LP ( 2) O 12 49. BD*( 1) C 4- C 11 22.00 0.63 0.105 17. LP ( 2) O 12 57. BD*( 1) N 10- C 11 21.46 0.75 0.113 17. LP ( 2) O 12 152. RY ( 2) C 11 1.45 1.33 0.039 17. LP ( 2) O 12 155. RY ( 5) C 11 1.76 2.32 0.057 18. BD ( 1) C 1- C 2 41. BD*( 1) C 1- C 6 1.68 1.16 0.039 18. BD ( 1) C 1- C 2 42. BD*( 1) C 1- H 15 0.97 1.04 0.028 18. BD ( 1) C 1- C 2 43. BD*( 1) C 2- C 3 1.68 1.16 0.039 18. BD ( 1) C 1- C 2 44. BD*( 1) C 2- H 14 0.97 1.04 0.028 18. BD ( 1) C 1- C 2 47. BD*( 1) C 3- H 13 1.86 1.06 0.040 18. BD ( 1) C 1- C 2 53. BD*( 1) C 6- H 7 1.86 1.06 0.040 18. BD ( 1) C 1- C 2 80. RY ( 1) C 3 0.69 1.89 0.032 18. BD ( 1) C 1- C 2 81. RY ( 2) C 3 1.05 1.30 0.033 18. BD ( 1) C 1- C 2 110. RY ( 1) C 6 0.69 1.89 0.032 18. BD ( 1) C 1- C 2 111. RY ( 2) C 6 1.05 1.30 0.033 18. BD ( 1) C 1- C 2 172. RY ( 1) H 14 0.53 1.14 0.022 18. BD ( 1) C 1- C 2 173. RY ( 1) H 15 0.53 1.14 0.022 19. BD ( 2) C 1- C 2 46. BD*( 2) C 3- C 4 16.61 0.31 0.064 19. BD ( 2) C 1- C 2 51. BD*( 2) C 5- C 6 16.61 0.31 0.064 19. BD ( 2) C 1- C 2 82. RY ( 3) C 3 1.80 0.94 0.037 19. BD ( 2) C 1- C 2 112. RY ( 3) C 6 1.80 0.94 0.037 20. BD ( 1) C 1- C 6 39. BD*( 1) C 1- C 2 1.60 1.15 0.038 20. BD ( 1) C 1- C 6 42. BD*( 1) C 1- H 15 0.91 1.03 0.027 20. BD ( 1) C 1- C 6 44. BD*( 1) C 2- H 14 1.86 1.03 0.039 20. BD ( 1) C 1- C 6 50. BD*( 1) C 5- C 6 2.01 1.20 0.044 20. BD ( 1) C 1- C 6 52. BD*( 1) C 5- C 8 3.77 1.02 0.055 20. BD ( 1) C 1- C 6 53. BD*( 1) C 6- H 7 0.99 1.05 0.029 20. BD ( 1) C 1- C 6 70. RY ( 1) C 2 0.83 1.85 0.035 20. BD ( 1) C 1- C 6 71. RY ( 2) C 2 0.84 1.28 0.029 20. BD ( 1) C 1- C 6 100. RY ( 1) C 5 2.70 1.85 0.063 21. BD ( 1) C 1- H 15 43. BD*( 1) C 2- C 3 3.12 1.07 0.052 21. BD ( 1) C 1- H 15 50. BD*( 1) C 5- C 6 2.75 1.11 0.049 21. BD ( 1) C 1- H 15 70. RY ( 1) C 2 0.91 1.76 0.036 21. BD ( 1) C 1- H 15 110. RY ( 1) C 6 0.82 1.80 0.034 22. BD ( 1) C 2- C 3 39. BD*( 1) C 1- C 2 1.60 1.15 0.038 22. BD ( 1) C 2- C 3 42. BD*( 1) C 1- H 15 1.86 1.03 0.039 22. BD ( 1) C 2- C 3 44. BD*( 1) C 2- H 14 0.91 1.03 0.027 22. BD ( 1) C 2- C 3 45. BD*( 1) C 3- C 4 2.01 1.20 0.044 22. BD ( 1) C 2- C 3 47. BD*( 1) C 3- H 13 0.99 1.05 0.029 22. BD ( 1) C 2- C 3 49. BD*( 1) C 4- C 11 3.77 1.02 0.055 22. BD ( 1) C 2- C 3 60. RY ( 1) C 1 0.83 1.85 0.035 22. BD ( 1) C 2- C 3 61. RY ( 2) C 1 0.84 1.28 0.029 22. BD ( 1) C 2- C 3 90. RY ( 1) C 4 2.70 1.85 0.063 23. BD ( 1) C 2- H 14 41. BD*( 1) C 1- C 6 3.12 1.07 0.052 23. BD ( 1) C 2- H 14 45. BD*( 1) C 3- C 4 2.75 1.11 0.049 23. BD ( 1) C 2- H 14 60. RY ( 1) C 1 0.91 1.76 0.036 23. BD ( 1) C 2- H 14 80. RY ( 1) C 3 0.82 1.80 0.034 24. BD ( 1) C 3- C 4 43. BD*( 1) C 2- C 3 1.61 1.15 0.038 24. BD ( 1) C 3- C 4 44. BD*( 1) C 2- H 14 2.02 1.03 0.041 24. BD ( 1) C 3- C 4 47. BD*( 1) C 3- H 13 1.36 1.05 0.034 24. BD ( 1) C 3- C 4 48. BD*( 1) C 4- C 5 2.68 1.20 0.051 24. BD ( 1) C 3- C 4 49. BD*( 1) C 4- C 11 1.84 1.02 0.039 24. BD ( 1) C 3- C 4 52. BD*( 1) C 5- C 8 1.25 1.02 0.032 24. BD ( 1) C 3- C 4 70. RY ( 1) C 2 0.96 1.85 0.038 24. BD ( 1) C 3- C 4 71. RY ( 2) C 2 0.80 1.28 0.029 24. BD ( 1) C 3- C 4 101. RY ( 2) C 5 0.98 1.96 0.039 24. BD ( 1) C 3- C 4 151. RY ( 1) C 11 0.54 1.44 0.025 25. BD ( 2) C 3- C 4 40. BD*( 2) C 1- C 2 22.62 0.26 0.069 25. BD ( 2) C 3- C 4 51. BD*( 2) C 5- C 6 20.85 0.29 0.070 25. BD ( 2) C 3- C 4 59. BD*( 2) C 11- O 12 13.02 0.30 0.056 25. BD ( 2) C 3- C 4 73. RY ( 4) C 2 1.98 1.08 0.041 25. BD ( 2) C 3- C 4 105. RY ( 6) C 5 1.13 1.68 0.039 25. BD ( 2) C 3- C 4 156. RY ( 6) C 11 0.64 1.64 0.029 26. BD ( 1) C 3- H 13 39. BD*( 1) C 1- C 2 2.98 1.05 0.050 26. BD ( 1) C 3- H 13 45. BD*( 1) C 3- C 4 0.72 1.10 0.025 26. BD ( 1) C 3- H 13 48. BD*( 1) C 4- C 5 3.49 1.10 0.055 26. BD ( 1) C 3- H 13 70. RY ( 1) C 2 0.80 1.75 0.033 26. BD ( 1) C 3- H 13 90. RY ( 1) C 4 1.44 1.76 0.045 27. BD ( 1) C 4- C 5 45. BD*( 1) C 3- C 4 2.74 1.17 0.051 27. BD ( 1) C 4- C 5 47. BD*( 1) C 3- H 13 2.36 1.03 0.044 27. BD ( 1) C 4- C 5 49. BD*( 1) C 4- C 11 0.87 1.00 0.026 27. BD ( 1) C 4- C 5 50. BD*( 1) C 5- C 6 2.74 1.17 0.051 27. BD ( 1) C 4- C 5 52. BD*( 1) C 5- C 8 0.87 1.00 0.026 27. BD ( 1) C 4- C 5 53. BD*( 1) C 6- H 7 2.36 1.03 0.044 27. BD ( 1) C 4- C 5 54. BD*( 1) C 8- O 9 2.22 1.20 0.046 27. BD ( 1) C 4- C 5 58. BD*( 1) C 11- O 12 2.22 1.20 0.046 27. BD ( 1) C 4- C 5 80. RY ( 1) C 3 0.88 1.86 0.036 27. BD ( 1) C 4- C 5 110. RY ( 1) C 6 0.88 1.86 0.036 27. BD ( 1) C 4- C 5 122. RY ( 2) C 8 0.50 1.70 0.026 27. BD ( 1) C 4- C 5 152. RY ( 2) C 11 0.50 1.70 0.026 28. BD ( 1) C 4- C 11 43. BD*( 1) C 2- C 3 1.77 1.08 0.039 28. BD ( 1) C 4- C 11 45. BD*( 1) C 3- C 4 1.35 1.13 0.035 28. BD ( 1) C 4- C 11 48. BD*( 1) C 4- C 5 0.92 1.12 0.029 28. BD ( 1) C 4- C 11 49. BD*( 1) C 4- C 11 0.53 0.95 0.020 28. BD ( 1) C 4- C 11 50. BD*( 1) C 5- C 6 4.24 1.13 0.062 28. BD ( 1) C 4- C 11 52. BD*( 1) C 5- C 8 0.70 0.95 0.023 28. BD ( 1) C 4- C 11 54. BD*( 1) C 8- O 9 0.53 1.15 0.022 28. BD ( 1) C 4- C 11 80. RY ( 1) C 3 1.25 1.81 0.042 28. BD ( 1) C 4- C 11 100. RY ( 1) C 5 0.93 1.78 0.036 28. BD ( 1) C 4- C 11 101. RY ( 2) C 5 0.62 1.89 0.030 28. BD ( 1) C 4- C 11 142. RY ( 2) N 10 0.76 1.75 0.032 28. BD ( 1) C 4- C 11 161. RY ( 1) O 12 0.95 1.71 0.036 29. BD ( 1) C 5- C 6 41. BD*( 1) C 1- C 6 1.61 1.15 0.038 29. BD ( 1) C 5- C 6 42. BD*( 1) C 1- H 15 2.02 1.03 0.041 29. BD ( 1) C 5- C 6 48. BD*( 1) C 4- C 5 2.68 1.20 0.051 29. BD ( 1) C 5- C 6 49. BD*( 1) C 4- C 11 1.25 1.02 0.032 29. BD ( 1) C 5- C 6 52. BD*( 1) C 5- C 8 1.84 1.02 0.039 29. BD ( 1) C 5- C 6 53. BD*( 1) C 6- H 7 1.36 1.05 0.034 29. BD ( 1) C 5- C 6 60. RY ( 1) C 1 0.96 1.85 0.038 29. BD ( 1) C 5- C 6 61. RY ( 2) C 1 0.80 1.28 0.029 29. BD ( 1) C 5- C 6 91. RY ( 2) C 4 0.98 1.96 0.039 29. BD ( 1) C 5- C 6 121. RY ( 1) C 8 0.54 1.44 0.025 30. BD ( 2) C 5- C 6 40. BD*( 2) C 1- C 2 22.62 0.26 0.069 30. BD ( 2) C 5- C 6 46. BD*( 2) C 3- C 4 20.85 0.29 0.070 30. BD ( 2) C 5- C 6 55. BD*( 2) C 8- O 9 13.02 0.30 0.056 30. BD ( 2) C 5- C 6 63. RY ( 4) C 1 1.98 1.08 0.041 30. BD ( 2) C 5- C 6 95. RY ( 6) C 4 1.13 1.68 0.039 30. BD ( 2) C 5- C 6 126. RY ( 6) C 8 0.64 1.64 0.029 31. BD ( 1) C 5- C 8 41. BD*( 1) C 1- C 6 1.77 1.08 0.039 31. BD ( 1) C 5- C 8 45. BD*( 1) C 3- C 4 4.24 1.13 0.062 31. BD ( 1) C 5- C 8 48. BD*( 1) C 4- C 5 0.92 1.12 0.029 31. BD ( 1) C 5- C 8 49. BD*( 1) C 4- C 11 0.70 0.95 0.023 31. BD ( 1) C 5- C 8 50. BD*( 1) C 5- C 6 1.35 1.13 0.035 31. BD ( 1) C 5- C 8 52. BD*( 1) C 5- C 8 0.53 0.95 0.020 31. BD ( 1) C 5- C 8 58. BD*( 1) C 11- O 12 0.53 1.15 0.022 31. BD ( 1) C 5- C 8 90. RY ( 1) C 4 0.93 1.78 0.036 31. BD ( 1) C 5- C 8 91. RY ( 2) C 4 0.62 1.89 0.030 31. BD ( 1) C 5- C 8 110. RY ( 1) C 6 1.25 1.81 0.042 31. BD ( 1) C 5- C 8 131. RY ( 1) O 9 0.95 1.71 0.036 31. BD ( 1) C 5- C 8 142. RY ( 2) N 10 0.76 1.75 0.032 32. BD ( 1) C 6- H 7 39. BD*( 1) C 1- C 2 2.98 1.05 0.050 32. BD ( 1) C 6- H 7 48. BD*( 1) C 4- C 5 3.49 1.10 0.055 32. BD ( 1) C 6- H 7 50. BD*( 1) C 5- C 6 0.72 1.10 0.025 32. BD ( 1) C 6- H 7 60. RY ( 1) C 1 0.80 1.75 0.033 32. BD ( 1) C 6- H 7 100. RY ( 1) C 5 1.44 1.76 0.045 33. BD ( 1) C 8- O 9 56. BD*( 1) C 8- N 10 0.66 1.38 0.027 33. BD ( 1) C 8- O 9 57. BD*( 1) N 10- C 11 0.89 1.38 0.031 34. BD ( 2) C 8- O 9 51. BD*( 2) C 5- C 6 5.29 0.36 0.039 34. BD ( 2) C 8- O 9 55. BD*( 2) C 8- O 9 0.59 0.37 0.013 34. BD ( 2) C 8- O 9 143. RY ( 3) N 10 0.59 1.21 0.024 35. BD ( 1) C 8- N 10 50. BD*( 1) C 5- C 6 1.82 1.24 0.042 35. BD ( 1) C 8- N 10 58. BD*( 1) C 11- O 12 5.12 1.26 0.072 35. BD ( 1) C 8- N 10 152. RY ( 2) C 11 0.61 1.76 0.029 35. BD ( 1) C 8- N 10 155. RY ( 5) C 11 0.66 2.75 0.038 36. BD ( 1) N 10- C 11 45. BD*( 1) C 3- C 4 1.82 1.24 0.042 36. BD ( 1) N 10- C 11 54. BD*( 1) C 8- O 9 5.12 1.26 0.072 36. BD ( 1) N 10- C 11 122. RY ( 2) C 8 0.61 1.76 0.029 36. BD ( 1) N 10- C 11 125. RY ( 5) C 8 0.66 2.75 0.038 37. BD ( 1) C 11- O 12 56. BD*( 1) C 8- N 10 0.89 1.38 0.031 37. BD ( 1) C 11- O 12 57. BD*( 1) N 10- C 11 0.66 1.38 0.027 38. BD ( 2) C 11- O 12 46. BD*( 2) C 3- C 4 5.29 0.36 0.039 38. BD ( 2) C 11- O 12 59. BD*( 2) C 11- O 12 0.59 0.37 0.013 38. BD ( 2) C 11- O 12 143. RY ( 3) N 10 0.59 1.21 0.024 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H4NO2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.07030 2. CR ( 1) C 2 2.00000 -10.07030 3. CR ( 1) C 3 2.00000 -10.06257 4. CR ( 1) C 4 2.00000 -10.04303 5. CR ( 1) C 5 2.00000 -10.04303 6. CR ( 1) C 6 2.00000 -10.06257 7. CR ( 1) C 8 2.00000 -10.10057 8. CR ( 1) O 9 2.00000 -18.93918 9. CR ( 1) N 10 2.00000 -14.11371 10. CR ( 1) C 11 2.00000 -10.10057 11. CR ( 1) O 12 2.00000 -18.93918 12. LP ( 1) O 9 1.97834 -0.36242 121(v),52(v),56(v),134(g) 13. LP ( 2) O 9 1.87962 -0.06336 52(v),56(v),125(v),122(v) 48(r) 14. LP ( 1) N 10 1.91416 -0.11678 49(v),52(v),122(v),152(v) 54(v),58(v),124(v),154(v) 15. LP ( 2) N 10 1.37130 0.01720 55(v),59(v),123(v),153(v) 143(g),148(g),129(v),159(v) 16. LP ( 1) O 12 1.97834 -0.36242 151(v),49(v),57(v),164(g) 17. LP ( 2) O 12 1.87962 -0.06336 49(v),57(v),155(v),152(v) 48(r) 18. BD ( 1) C 1- C 2 1.98188 -0.45852 47(v),53(v),41(g),43(g) 81(v),111(v),42(g),44(g) 80(v),110(v),172(v),173(v) 19. BD ( 2) C 1- C 2 1.70859 -0.12374 46(v),51(v),82(v),112(v) 20. BD ( 1) C 1- C 6 1.98025 -0.45040 52(v),100(v),50(g),44(v) 39(g),53(g),42(g),71(v) 70(v) 21. BD ( 1) C 1- H 15 1.98474 -0.36755 43(v),50(v),70(v),110(v) 22. BD ( 1) C 2- C 3 1.98025 -0.45040 49(v),90(v),45(g),42(v) 39(g),47(g),44(g),61(v) 60(v) 23. BD ( 1) C 2- H 14 1.98474 -0.36755 41(v),45(v),60(v),80(v) 24. BD ( 1) C 3- C 4 1.97885 -0.45160 48(g),44(v),49(g),43(g) 47(g),52(v),101(v),70(v) 71(v),151(v) 25. BD ( 2) C 3- C 4 1.64204 -0.10661 40(v),51(v),59(v),73(v) 105(v),156(v) 26. BD ( 1) C 3- H 13 1.98367 -0.35400 48(v),39(v),90(v),70(v) 45(g) 27. BD ( 1) C 4- C 5 1.96719 -0.42896 45(g),50(g),47(v),53(v) 54(v),58(v),80(v),110(v) 49(g),52(g),122(v),152(v) 28. BD ( 1) C 4- C 11 1.97782 -0.37934 50(v),43(v),45(g),80(v) 161(v),100(v),48(g),142(v) 52(v),101(v),54(r),49(g) 29. BD ( 1) C 5- C 6 1.97885 -0.45160 48(g),42(v),52(g),41(g) 53(g),49(v),91(v),60(v) 61(v),121(v) 30. BD ( 2) C 5- C 6 1.64204 -0.10661 40(v),46(v),55(v),63(v) 95(v),126(v) 31. BD ( 1) C 5- C 8 1.97782 -0.37934 45(v),41(v),50(g),110(v) 131(v),90(v),48(g),142(v) 49(v),91(v),58(r),52(g) 32. BD ( 1) C 6- H 7 1.98367 -0.35400 48(v),39(v),100(v),60(v) 50(g) 33. BD ( 1) C 8- O 9 1.99621 -0.69710 57(v),56(g) 34. BD ( 2) C 8- O 9 1.96692 -0.17629 51(v),55(g),143(v) 35. BD ( 1) C 8- N 10 1.98340 -0.49390 58(v),50(v),155(v),152(v) 36. BD ( 1) N 10- C 11 1.98340 -0.49390 54(v),45(v),125(v),122(v) 37. BD ( 1) C 11- O 12 1.99621 -0.69710 56(v),57(g) 38. BD ( 2) C 11- O 12 1.96692 -0.17629 46(v),59(g),143(v) ------ non-Lewis ---------------------------------- 39. BD*( 1) C 1- C 2 0.01486 0.69966 40. BD*( 2) C 1- C 2 0.36062 0.15437 41. BD*( 1) C 1- C 6 0.01427 0.69898 42. BD*( 1) C 1- H 15 0.01284 0.58122 43. BD*( 1) C 2- C 3 0.01427 0.69898 44. BD*( 1) C 2- H 14 0.01284 0.58122 45. BD*( 1) C 3- C 4 0.02213 0.74602 46. BD*( 2) C 3- C 4 0.32022 0.18430 47. BD*( 1) C 3- H 13 0.01719 0.60054 48. BD*( 1) C 4- C 5 0.02324 0.74431 49. BD*( 1) C 4- C 11 0.09819 0.57092 50. BD*( 1) C 5- C 6 0.02213 0.74602 51. BD*( 2) C 5- C 6 0.32022 0.18430 52. BD*( 1) C 5- C 8 0.09819 0.57092 53. BD*( 1) C 6- H 7 0.01719 0.60054 54. BD*( 1) C 8- O 9 0.02013 0.76759 55. BD*( 2) C 8- O 9 0.33988 0.19406 56. BD*( 1) C 8- N 10 0.05638 0.68387 57. BD*( 1) N 10- C 11 0.05638 0.68387 58. BD*( 1) C 11- O 12 0.02013 0.76759 59. BD*( 2) C 11- O 12 0.33988 0.19406 60. RY ( 1) C 1 0.00443 1.39583 61. RY ( 2) C 1 0.00215 0.83339 62. RY ( 3) C 1 0.00072 1.91916 63. RY ( 4) C 1 0.00052 0.96857 64. RY ( 5) C 1 0.00021 1.13622 65. RY ( 6) C 1 0.00012 2.45506 66. RY ( 7) C 1 0.00004 4.34663 67. RY ( 8) C 1 0.00001 2.25898 68. RY ( 9) C 1 0.00000 2.46389 69. RY (10) C 1 0.00000 1.83479 70. RY ( 1) C 2 0.00443 1.39583 71. RY ( 2) C 2 0.00215 0.83339 72. RY ( 3) C 2 0.00072 1.91916 73. RY ( 4) C 2 0.00052 0.96857 74. RY ( 5) C 2 0.00021 1.13622 75. RY ( 6) C 2 0.00012 2.45506 76. RY ( 7) C 2 0.00004 4.34663 77. RY ( 8) C 2 0.00001 2.25898 78. RY ( 9) C 2 0.00000 2.46389 79. RY (10) C 2 0.00000 1.83479 80. RY ( 1) C 3 0.00508 1.43103 81. RY ( 2) C 3 0.00284 0.83664 82. RY ( 3) C 3 0.00072 0.81338 83. RY ( 4) C 3 0.00057 2.03575 84. RY ( 5) C 3 0.00031 1.33933 85. RY ( 6) C 3 0.00009 2.50751 86. RY ( 7) C 3 0.00004 4.18323 87. RY ( 8) C 3 0.00002 2.30574 88. RY ( 9) C 3 0.00002 1.92762 89. RY (10) C 3 0.00000 2.47477 90. RY ( 1) C 4 0.00629 1.40148 91. RY ( 2) C 4 0.00283 1.50690 92. RY ( 3) C 4 0.00135 1.24622 93. RY ( 4) C 4 0.00075 2.02046 94. RY ( 5) C 4 0.00033 2.57932 95. RY ( 6) C 4 0.00030 1.57337 96. RY ( 7) C 4 0.00028 1.38815 97. RY ( 8) C 4 0.00007 2.69350 98. RY ( 9) C 4 0.00005 4.12352 99. RY (10) C 4 0.00001 2.57858 100. RY ( 1) C 5 0.00629 1.40148 101. RY ( 2) C 5 0.00283 1.50690 102. RY ( 3) C 5 0.00135 1.24622 103. RY ( 4) C 5 0.00075 2.02046 104. RY ( 5) C 5 0.00033 2.57932 105. RY ( 6) C 5 0.00030 1.57337 106. RY ( 7) C 5 0.00028 1.38815 107. RY ( 8) C 5 0.00007 2.69350 108. RY ( 9) C 5 0.00005 4.12352 109. RY (10) C 5 0.00001 2.57858 110. RY ( 1) C 6 0.00508 1.43103 111. RY ( 2) C 6 0.00284 0.83664 112. RY ( 3) C 6 0.00072 0.81338 113. RY ( 4) C 6 0.00057 2.03575 114. RY ( 5) C 6 0.00031 1.33933 115. RY ( 6) C 6 0.00009 2.50751 116. RY ( 7) C 6 0.00004 4.18323 117. RY ( 8) C 6 0.00002 2.30574 118. RY ( 9) C 6 0.00002 1.92762 119. RY (10) C 6 0.00000 2.47477 120. RY ( 1) H 7 0.00219 0.69808 121. RY ( 1) C 8 0.01567 0.98697 122. RY ( 2) C 8 0.01061 1.26871 123. RY ( 3) C 8 0.00410 2.31989 124. RY ( 4) C 8 0.00300 2.08794 125. RY ( 5) C 8 0.00188 2.25924 126. RY ( 6) C 8 0.00066 1.53620 127. RY ( 7) C 8 0.00016 2.60959 128. RY ( 8) C 8 0.00015 3.30953 129. RY ( 9) C 8 0.00010 1.35453 130. RY (10) C 8 0.00000 2.52287 131. RY ( 1) O 9 0.00152 1.32647 132. RY ( 2) O 9 0.00124 1.20185 133. RY ( 3) O 9 0.00056 2.70295 134. RY ( 4) O 9 0.00009 2.62776 135. RY ( 5) O 9 0.00003 1.75094 136. RY ( 6) O 9 0.00001 2.01357 137. RY ( 7) O 9 0.00001 2.67013 138. RY ( 8) O 9 0.00001 2.63415 139. RY ( 9) O 9 0.00000 2.19961 140. RY (10) O 9 0.00000 2.52139 141. RY ( 1) N 10 0.00169 1.07707 142. RY ( 2) N 10 0.00135 1.36579 143. RY ( 3) N 10 0.00118 1.03802 144. RY ( 4) N 10 0.00087 2.08389 145. RY ( 5) N 10 0.00020 2.77901 146. RY ( 6) N 10 0.00014 2.11557 147. RY ( 7) N 10 0.00005 2.23118 148. RY ( 8) N 10 0.00005 2.04317 149. RY ( 9) N 10 0.00001 4.23317 150. RY (10) N 10 0.00000 2.49651 151. RY ( 1) C 11 0.01567 0.98697 152. RY ( 2) C 11 0.01061 1.26871 153. RY ( 3) C 11 0.00410 2.31989 154. RY ( 4) C 11 0.00300 2.08794 155. RY ( 5) C 11 0.00188 2.25924 156. RY ( 6) C 11 0.00066 1.53620 157. RY ( 7) C 11 0.00016 2.60959 158. RY ( 8) C 11 0.00015 3.30953 159. RY ( 9) C 11 0.00010 1.35453 160. RY (10) C 11 0.00000 2.52287 161. RY ( 1) O 12 0.00152 1.32647 162. RY ( 2) O 12 0.00124 1.20185 163. RY ( 3) O 12 0.00056 2.70295 164. RY ( 4) O 12 0.00009 2.62776 165. RY ( 5) O 12 0.00003 1.75094 166. RY ( 6) O 12 0.00001 2.01357 167. RY ( 7) O 12 0.00001 2.67013 168. RY ( 8) O 12 0.00001 2.63415 169. RY ( 9) O 12 0.00000 2.19961 170. RY (10) O 12 0.00000 2.52139 171. RY ( 1) H 13 0.00219 0.69808 172. RY ( 1) H 14 0.00103 0.68411 173. RY ( 1) H 15 0.00103 0.68411 ------------------------------- Total Lewis 73.64681 ( 96.9037%) Valence non-Lewis 2.20117 ( 2.8963%) Rydberg non-Lewis 0.15202 ( 0.2000%) ------------------------------- Total unit 1 76.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 9 2 10 2 12 2 END BOND D 1 2 S 1 6 S 1 15 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 D 8 9 S 8 10 S 10 11 D 11 12 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2v symmetry, 4 symmetry operator(s), 2 unique atom permutation(s) 16 initial TOPO matrices: NLS = 1; NBI = 15; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 6/6 0.08675832 6 20 0 302 0 1.603 1.336 2 72/264 0.08439380 81 734 -10 552 0 0.100 0.060 3 70/754 0.08406906 71 1926 -48 0 0 0.027 0.014 QPNRT(70/754): D(0)=0.11665341; D(w)=0.08406906; dbmax=0.027; dbrms=0.014 Timing(sec): search=26.50; Gram matrix=13.11; minimize=0.57; other=0.65 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 1 0 0 0 0 0 0 0 0 1 2. C 2 0 1 0 0 0 0 0 0 0 0 0 0 1 0 3. C 0 1 0 2 0 0 0 0 0 0 0 0 1 0 0 4. C 0 0 2 0 1 0 0 0 0 0 1 0 0 0 0 5. C 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 6. C 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 1 0 0 0 2 1 0 0 0 0 0 9. O 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 10. N 0 0 0 0 0 0 0 1 0 1 2 0 0 0 0 11. C 0 0 0 1 0 0 0 0 0 2 0 1 0 0 0 12. O 0 0 0 0 0 0 0 0 0 0 1 3 0 0 0 13. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 6.18 2 6.18 ( C 8- O 9), C 8- N 10, ( N 10- C 11), C 11- O 12, O 9, ( O 12) 3 5.80 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- O 9), C 8- N 10, ( N 10- C 11), C 11- O 12, O 9, ( O 12) 4 5.80 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6) 5 5.48 ( N 10- C 11), C 11- O 12, N 10, ( O 12) 6 5.10 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( N 10- C 11), C 11- O 12, N 10, ( O 12) 7 2.61 C 8- O 9, ( C 8- N 10), ( O 9), N 10 8 2.61 ( C 8- O 9), C 8- N 10, ( N 10- C 11), ( N 10- C 11), C 11- O 12, C 11- O 12, O 9, N 10, ( O 12), ( O 12) 9 2.52 ( C 2- C 3), C 3- C 4, ( C 4- C 11), ( C 8- O 9), C 8- N 10, ( N 10- C 11), C 11- O 12, C 11- O 12, C 2, O 9, ( O 12), ( O 12) 10 2.52 ( C 1- C 6), C 5- C 6, ( C 5- C 8), C 8- O 9, C 1, ( O 9) 11 2.26 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- C 11), ( C 5- C 6), ( C 5- C 8), ( C 8- O 9), C 8- N 10, ( N 10- C 11), C 11- O 12, C 11- O 12, C 8, O 9, ( O 12), ( O 12) 12 2.26 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- C 11), ( C 5- C 6), ( C 5- C 8), C 8- O 9, ( O 9), C 11 13 2.23 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- O 9), C 8- N 10, ( N 10- C 11), ( N 10- C 11), C 11- O 12, C 11- O 12, O 9, N 10, ( O 12), ( O 12) 14 2.23 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 8- O 9, ( C 8- N 10), ( O 9), N 10 15 2.22 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 14), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 4- C 11), ( C 5- C 6), ( C 8- O 9), C 8- N 10, ( N 10- C 11), C 11- O 12, C 11- O 12, C 4, O 9, ( O 12), ( O 12), H 14 16 2.22 ( C 1- C 2), C 1- C 6, C 1- C 6, ( C 1- H 15), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), ( C 5- C 8), C 8- O 9, C 5, ( O 9), H 15 17 2.14 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5- C 8, ( C 8- O 9), ( N 10- C 11), C 11- O 12, C 6, O 9, ( O 12) 18 2.14 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 11, ( C 5- C 6), ( N 10- C 11), C 3 19 1.90 C 8- O 9, ( C 8- N 10), ( N 10- C 11), C 11- O 12, ( O 9), N 10, N 10, ( O 12) 20 1.90 ( N 10- C 11), ( N 10- C 11), C 11- O 12, C 11- O 12, N 10, N 10, ( O 12), ( O 12) 21 1.79 ( C 8- O 9), C 8, O 9, ( O 12) 22 1.79 ( C 8- O 9), C 8- N 10, ( N 10- C 11), C 11 23 1.52 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( N 10- C 11), ( N 10- C 11), C 11- O 12, C 11- O 12, N 10, N 10, ( O 12), ( O 12) 24 1.52 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 8- O 9, ( C 8- N 10), ( N 10- C 11), C 11- O 12, ( O 9), N 10, N 10, ( O 12) 25 1.52 C 3- C 4, ( C 3- H 13), ( C 4- C 5), ( C 5- C 8), C 8- O 9, C 5, ( O 9), H 13 26 1.52 ( C 4- C 5), ( C 4- C 11), C 5- C 6, ( C 6- H 7), ( C 8- O 9), C 8- N 10, ( N 10- C 11), C 11- O 12, C 11- O 12, C 4, H 7, O 9, ( O 12), ( O 12) 27 1.47 ( C 4- C 5), C 4, C 5, ( O 9) 28 1.47 ( C 4- C 5), ( C 8- O 9), C 8- N 10, ( N 10- C 11), C 11- O 12, C 4, C 5, O 9, ( O 12), ( O 12) 29 1.41 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- O 9), C 8- N 10, ( N 10- C 11), C 11 30 1.41 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- O 9), C 8, O 9, ( O 12) 31 1.35 ( C 8- O 9), C 8- N 10, ( N 10- C 11), C 11 32 1.35 ( C 8- O 9), C 8, O 9, ( O 12) 33 0.96 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- O 9), C 8, O 9, ( O 12) 34 0.96 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- O 9), C 8- N 10, ( N 10- C 11), C 11 35 0.78 C 3- C 4, ( C 3- H 13), ( C 4- C 11), ( C 8- O 9), C 8- N 10, ( N 10- C 11), C 11- O 12, C 11- O 12, O 9, ( O 12), ( O 12), H 13 36 0.78 C 5- C 6, ( C 5- C 8), ( C 6- H 7), C 8- O 9, H 7, ( O 9) 37 0.75 C 1- C 2, ( C 1- H 15), ( C 2- C 3), ( C 8- O 9), C 8- N 10, ( N 10- C 11), C 11- O 12, C 3, O 9, ( O 12) 38 0.75 C 1- C 2, ( C 1- C 6), ( C 2- H 14), ( C 8- O 9), C 8- N 10, ( N 10- C 11), C 11- O 12, C 6, O 9, ( O 12) 39 0.75 C 1- C 2, ( C 1- H 15), ( C 2- C 3), C 3 40 0.75 C 1- C 2, ( C 1- C 6), ( C 2- H 14), C 6 41 0.74 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- C 8), C 8- O 9, C 3, ( O 9) 42 0.74 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- C 11), ( C 5- C 6), ( C 5- C 6), ( C 8- O 9), C 8- N 10, ( N 10- C 11), C 11- O 12, C 11- O 12, C 6, O 9, ( O 12), ( O 12) 43 0.73 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 13), C 4- C 5, ( C 5- C 6), ( C 8- O 9), C 8- N 10, ( N 10- C 11), C 11- O 12, C 1, O 9, ( O 12) 44 0.73 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- H 7), C 2 45 0.73 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- H 7), ( C 8- O 9), C 8- N 10, ( N 10- C 11), C 11- O 12, C 2, O 9, ( O 12) 46 0.73 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 13), C 4- C 5, ( C 5- C 6), C 1 47 0.59 ( C 5- C 8), C 8- N 10, C 5, ( N 10) 48 0.59 ( C 4- C 11), N 10- C 11, C 4, ( N 10) 49 0.59 ( C 5- C 8), ( C 8- O 9), C 8- N 10, C 8- N 10, ( N 10- C 11), C 11- O 12, C 5, O 9, ( N 10), ( O 12) 50 0.59 ( C 4- C 11), ( C 8- O 9), C 8- N 10, C 11- O 12, C 4, O 9, ( N 10), ( O 12) 51 0.32 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 8- O 9), C 8- N 10, ( N 10- C 11), ( N 10- C 11), C 11- O 12, C 11- O 12, C 3, C 4, O 9, ( O 12), ( O 12) 52 0.32 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 8- O 9, ( C 8- N 10), C 5, C 6, ( O 9) 53 0.21 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- C 8), ( C 8- O 9), C 8- N 10, ( N 10- C 11), ( N 10- C 11), C 11- O 12, C 11- O 12, C 8, O 9, N 10, ( O 12), ( O 12) 54 0.21 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- C 11), ( C 5- C 6), ( C 5- C 6), C 8- O 9, ( C 8- N 10), ( O 9), N 10, C 11 55 0.21 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 8), C 8- N 10, C 5, ( N 10) 56 0.21 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 4- C 11), ( C 5- C 6), ( C 8- O 9), C 8- N 10, C 11- O 12, C 4, O 9, ( N 10), ( O 12) 57 0.21 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 4- C 11), ( C 5- C 6), N 10- C 11, C 4, ( N 10) 58 0.21 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 8), ( C 8- O 9), C 8- N 10, C 8- N 10, ( N 10- C 11), C 11- O 12, C 5, O 9, ( N 10), ( O 12) others 0.46 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0401 1.5117 0.0000 0.0000 0.0000 1.4841 0.0000 0.0000 0.0000 c --- 1.4870 0.0000 0.0000 0.0000 1.4363 0.0000 0.0000 0.0000 i --- 0.0247 0.0000 0.0000 0.0000 0.0478 0.0000 0.0000 0.0000 2. C t 1.5117 0.0401 1.4841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4870 --- 1.4363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0247 --- 0.0478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4841 0.0473 1.5054 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4363 --- 1.4458 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0478 --- 0.0596 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.5054 0.0858 1.4918 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4458 --- 1.4782 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0596 --- 0.0136 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4918 0.0858 1.5054 0.0000 0.8797 0.0000 c 0.0000 0.0000 0.0000 1.4782 --- 1.4458 0.0000 0.7728 0.0000 i 0.0000 0.0000 0.0000 0.0136 --- 0.0596 0.0000 0.1069 0.0000 6. C t 1.4841 0.0000 0.0000 0.0000 1.5054 0.0473 0.9611 0.0000 0.0000 c 1.4363 0.0000 0.0000 0.0000 1.4458 --- 0.7316 0.0000 0.0000 i 0.0478 0.0000 0.0000 0.0000 0.0596 --- 0.2295 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9611 0.0240 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7316 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2295 --- 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.8797 0.0000 0.0000 0.0805 1.7211 c 0.0000 0.0000 0.0000 0.0000 0.7728 0.0000 0.0000 --- 1.0367 i 0.0000 0.0000 0.0000 0.0000 0.1069 0.0000 0.0000 --- 0.6845 9. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.7211 2.2091 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0367 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6845 --- 10. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3187 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9703 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3483 0.0000 11. C t 0.0000 0.0000 0.0000 0.8797 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7728 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1069 0.0000 0.0000 0.0000 0.0000 0.0000 12. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2295 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.9625 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 ---- ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9625 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7526 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2099 2. C t 0.0000 0.0000 0.0000 0.0000 0.9625 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7526 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2099 0.0000 3. C t 0.0000 0.0000 0.0000 0.9611 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7316 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2295 0.0000 0.0000 4. C t 0.0000 0.8797 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7728 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1069 0.0000 0.0000 0.0000 0.0000 5. C t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 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 7. H t 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 1.3187 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9703 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3483 0.0000 0.0000 0.0000 0.0000 0.0000 9. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 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 10. N t 1.3136 1.3187 0.0000 0.0000 0.0000 0.0000 c --- 0.9703 0.0000 0.0000 0.0000 0.0000 i --- 0.3483 0.0000 0.0000 0.0000 0.0000 11. C t 1.3187 0.0805 1.7211 0.0000 0.0000 0.0000 c 0.9703 --- 1.0367 0.0000 0.0000 0.0000 i 0.3483 --- 0.6845 0.0000 0.0000 0.0000 12. O t 0.0000 1.7211 2.2091 0.0000 0.0000 0.0000 c 0.0000 1.0367 --- 0.0000 0.0000 0.0000 i 0.0000 0.6845 --- 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0240 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0222 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0222 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9583 3.6759 0.2824 7.9968 2. C 3.9583 3.6759 0.2824 7.9968 3. C 3.9506 3.6137 0.3369 7.9957 4. C 3.8769 3.6968 0.1801 7.9253 5. C 3.8769 3.6968 0.1801 7.9253 6. C 3.9506 3.6137 0.3369 7.9957 7. H 0.9611 0.7316 0.2295 1.9702 8. C 3.9195 2.7799 1.1397 8.0000 9. O 1.7211 1.0367 0.6845 7.8604 10. N 2.6373 1.9407 0.6966 7.9019 11. C 3.9195 2.7799 1.1397 8.0000 12. O 1.7211 1.0367 0.6845 7.8604 13. H 0.9611 0.7316 0.2295 1.9702 14. H 0.9625 0.7526 0.2099 1.9693 15. H 0.9625 0.7526 0.2099 1.9693 $NRTSTR STR ! Wgt=6.18%; rhoNL=2.49509; D(0)=0.12012 LONE 9 2 10 1 12 3 END BOND D 1 2 S 1 6 S 1 15 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 D 8 9 S 8 10 D 10 11 S 11 12 END END STR ! Wgt=6.18%; rhoNL=2.49509; D(0)=0.12012 LONE 9 3 10 1 12 2 END BOND D 1 2 S 1 6 S 1 15 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 S 8 9 D 8 10 S 10 11 D 11 12 END END STR ! Wgt=5.80%; rhoNL=2.57163; D(0)=0.12195 LONE 9 3 10 1 12 2 END BOND S 1 2 D 1 6 S 1 15 D 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 S 8 9 D 8 10 S 10 11 D 11 12 END END STR ! Wgt=5.80%; rhoNL=2.57163; D(0)=0.12195 LONE 9 2 10 1 12 3 END BOND S 1 2 D 1 6 S 1 15 D 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 D 8 9 S 8 10 D 10 11 S 11 12 END END STR ! Wgt=5.48%; rhoNL=2.35319; D(0)=0.11665 LONE 9 2 10 2 12 2 END BOND D 1 2 S 1 6 S 1 15 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 D 8 9 S 8 10 S 10 11 D 11 12 END END STR ! Wgt=5.10%; rhoNL=2.42973; D(0)=0.11853 LONE 9 2 10 2 12 2 END BOND S 1 2 D 1 6 S 1 15 D 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 D 8 9 S 8 10 S 10 11 D 11 12 END END STR ! Wgt=2.61%; rhoNL=3.27806; D(0)=0.13767 LONE 9 1 10 2 12 3 END BOND D 1 2 S 1 6 S 1 15 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 T 8 9 D 10 11 S 11 12 END END STR ! Wgt=2.61%; rhoNL=3.27806; D(0)=0.13767 LONE 9 3 10 2 12 1 END BOND D 1 2 S 1 6 S 1 15 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 S 8 9 D 8 10 T 11 12 END END STR ! Wgt=2.52%; rhoNL=4.26605; D(0)=0.15705 LONE 2 1 9 3 10 1 12 1 END BOND D 1 2 S 1 6 S 1 15 S 2 14 T 3 4 S 3 13 S 4 5 D 5 6 S 5 8 S 6 7 S 8 9 D 8 10 S 10 11 T 11 12 END END STR ! Wgt=2.52%; rhoNL=4.26605; D(0)=0.15705 LONE 1 1 9 1 10 1 12 3 END BOND D 1 2 S 1 15 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 11 T 5 6 S 6 7 T 8 9 S 8 10 D 10 11 S 11 12 END END STR ! Wgt=2.26%; rhoNL=4.34167; D(0)=0.15844 LONE 8 1 9 3 10 1 12 1 END BOND S 1 2 D 1 6 S 1 15 D 2 3 S 2 14 S 3 4 S 3 13 T 4 5 S 5 6 S 6 7 S 8 9 D 8 10 S 10 11 T 11 12 END END STR ! Wgt=2.26%; rhoNL=4.34167; D(0)=0.15844 LONE 9 1 10 1 11 1 12 3 END BOND S 1 2 D 1 6 S 1 15 D 2 3 S 2 14 S 3 4 S 3 13 T 4 5 S 5 6 S 6 7 T 8 9 S 8 10 D 10 11 S 11 12 END END STR ! Wgt=2.23%; rhoNL=3.35460; D(0)=0.13927 LONE 9 3 10 2 12 1 END BOND S 1 2 D 1 6 S 1 15 D 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 S 8 9 D 8 10 T 11 12 END END STR ! Wgt=2.23%; rhoNL=3.35460; D(0)=0.13927 LONE 9 1 10 2 12 3 END BOND S 1 2 D 1 6 S 1 15 D 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 T 8 9 D 10 11 S 11 12 END END STR ! Wgt=2.22%; rhoNL=5.30182; D(0)=0.17508 LONE 4 1 9 3 10 1 12 1 14 1 END BOND S 1 2 D 1 6 S 1 15 T 2 3 S 3 13 D 4 5 S 5 6 S 5 8 S 6 7 S 8 9 D 8 10 S 10 11 T 11 12 END END STR ! Wgt=2.22%; rhoNL=5.30182; D(0)=0.17508 LONE 5 1 9 1 10 1 12 3 15 1 END BOND S 1 2 T 1 6 D 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 11 S 6 7 T 8 9 S 8 10 D 10 11 S 11 12 END END STR ! Wgt=2.14%; rhoNL=4.48279; D(0)=0.16099 LONE 6 1 9 3 10 1 12 2 END BOND S 1 2 D 1 6 S 1 15 D 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 11 D 5 8 S 6 7 S 8 9 S 8 10 S 10 11 D 11 12 END END STR ! Wgt=2.14%; rhoNL=4.48279; D(0)=0.16099 LONE 3 1 9 2 10 1 12 3 END BOND S 1 2 D 1 6 S 1 15 D 2 3 S 2 14 S 3 13 D 4 5 D 4 11 S 5 6 S 5 8 S 6 7 D 8 9 S 8 10 S 10 11 S 11 12 END END STR ! Wgt=1.90%; rhoNL=3.13616; D(0)=0.13466 LONE 9 1 10 3 12 2 END BOND D 1 2 S 1 6 S 1 15 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 T 8 9 S 10 11 D 11 12 END END STR ! Wgt=1.90%; rhoNL=3.13616; D(0)=0.13466 LONE 9 2 10 3 12 1 END BOND D 1 2 S 1 6 S 1 15 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 D 8 9 S 8 10 T 11 12 END END STR ! Wgt=1.79%; rhoNL=3.95420; D(0)=0.15120 LONE 8 1 9 3 10 1 12 2 END BOND D 1 2 S 1 6 S 1 15 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 S 8 9 S 8 10 D 10 11 S 11 12 END END STR ! Wgt=1.79%; rhoNL=3.95420; D(0)=0.15120 LONE 9 2 10 1 11 1 12 3 END BOND D 1 2 S 1 6 S 1 15 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 S 8 9 D 8 10 S 10 11 S 11 12 END END STR ! Wgt=1.52%; rhoNL=3.21270; D(0)=0.13629 LONE 9 2 10 3 12 1 END BOND S 1 2 D 1 6 S 1 15 D 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 D 8 9 S 8 10 T 11 12 END END STR ! Wgt=1.52%; rhoNL=3.21270; D(0)=0.13629 LONE 9 1 10 3 12 2 END BOND S 1 2 D 1 6 S 1 15 D 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 T 8 9 S 10 11 D 11 12 END END STR ! Wgt=1.52%; rhoNL=5.22089; D(0)=0.17374 LONE 5 1 9 1 10 1 12 3 13 1 END BOND D 1 2 S 1 6 S 1 15 S 2 3 S 2 14 T 3 4 S 4 11 D 5 6 S 6 7 T 8 9 S 8 10 D 10 11 S 11 12 END END STR ! Wgt=1.52%; rhoNL=5.22089; D(0)=0.17374 LONE 4 1 7 1 9 3 10 1 12 1 END BOND D 1 2 S 1 6 S 1 15 S 2 3 S 2 14 D 3 4 S 3 13 T 5 6 S 5 8 S 8 9 D 8 10 S 10 11 T 11 12 END END STR ! Wgt=1.47%; rhoNL=4.37599; D(0)=0.15906 LONE 4 1 5 1 9 1 10 1 12 3 END BOND D 1 2 S 1 6 S 1 15 S 2 3 S 2 14 D 3 4 S 3 13 S 4 11 D 5 6 S 5 8 S 6 7 D 8 9 S 8 10 D 10 11 S 11 12 END END STR ! Wgt=1.47%; rhoNL=4.37599; D(0)=0.15906 LONE 4 1 5 1 9 3 10 1 12 1 END BOND D 1 2 S 1 6 S 1 15 S 2 3 S 2 14 D 3 4 S 3 13 S 4 11 D 5 6 S 5 8 S 6 7 S 8 9 D 8 10 S 10 11 D 11 12 END END STR ! Wgt=1.41%; rhoNL=4.03074; D(0)=0.15266 LONE 9 2 10 1 11 1 12 3 END BOND S 1 2 D 1 6 S 1 15 D 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 S 8 9 D 8 10 S 10 11 S 11 12 END END STR ! Wgt=1.41%; rhoNL=4.03074; D(0)=0.15266 LONE 8 1 9 3 10 1 12 2 END BOND S 1 2 D 1 6 S 1 15 D 2 3 S 2 14 S 3 4 S 3 13 D 4 5 S 4 11 S 5 6 S 5 8 S 6 7 S 8 9 S 8 10 D 10 11 S 11 12 END END STR ! Wgt=1.35%; rhoNL=3.63245; D(0)=0.14492 LONE 9 2 10 1 11 1 12 3 END BOND D 1 2 S 1 6 S 1 15 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 S 8 9 D 8 10 S 10 11 S 11 12 END END STR ! Wgt=1.35%; rhoNL=3.63245; D(0)=0.14492 LONE 8 1 9 3 10 1 12 2 END BOND D 1 2 S 1 6 S 1 15 S 2 3 S 2 14 D 3 4 S 3 13 S 4 5 S 4 11 D 5 6 S 5 8 S 6 7 S 8 9 S 8 10 D 10 11 S 11 12 END END $END NBO analysis completed in 42.05 CPU seconds (46 wall seconds) Maximum scratch memory used by NBO was 54138029 words (413.04 MB) Maximum scratch memory used by G16NBO was 54435 words (0.42 MB) Opening RunExU unformatted file "/scratch/webmo-13362/587402/Gau-5343.EUF" Read unf file /scratch/webmo-13362/587402/Gau-5343.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C8H4O2N(-1) phthalamide anion NAtoms= 15 NBasis= 173 NBsUse= 173 ICharg= -1 Multip= 1 NE= 76 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= 15 LenBuf= 4000 NRI=1 N= 15 Recovered energy= -512.523038470 dipole= 0.000000000000 0.000000000000 -3.199815544162 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C8H4N1O2(1-)\BESSELMAN\14-Mar- 2021\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connecti vity\\C8H4O2N(-1) phthalamide anion\\-1,1\C\C,1,1.400532\C,2,1.4048024 94,1,120.7157034\C,3,1.386827778,2,117.8699504,1,0.,0\C,4,1.389924,3,1 21.4143462,2,0.,0\C,1,1.404802494,2,120.7157034,3,0.,0\H,6,1.088071119 ,1,121.5983937,2,180.,0\C,5,1.527571349,6,132.6678009,1,180.,0\O,8,1.2 36545294,5,122.2958774,6,0.,0\N,8,1.368535182,5,109.5989947,6,180.,0\C ,4,1.527571349,5,105.9178528,6,180.,0\O,11,1.236545294,4,122.2958774,5 ,180.,0\H,3,1.088071119,4,120.5316559,5,180.,0\H,2,1.089376613,1,119.3 669789,6,180.,0\H,1,1.089376613,2,119.3669789,3,180.,0\\Version=ES64L- G16RevC.01\State=1-A1\HF=-512.5230385\RMSD=3.774e-09\Dipole=-3.1998155 ,0.,0.\Quadrupole=-5.8137849,10.0177953,-4.2040104,0.,0.,0.\PG=C02V [C 2(N1),SGV(C8H4O2)]\\@ The archive entry for this job was punched. THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 9 minutes 30.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 51.8 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 14 14:27:55 2021.