Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609263/Gau-6974.inp" -scrdir="/scratch/webmo-5066/609263/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6975. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 11-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------- C7H6O2N(-1) ----------- 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 4 A6 3 D5 0 H 8 B8 5 A7 4 D6 0 H 8 B9 5 A8 4 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 N 2 B12 1 A11 6 D10 0 O 13 B13 2 A12 1 D11 0 O 13 B14 2 A13 1 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.54 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.52 B13 1.258 B14 1.48 B15 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. D1 0. D2 0. D3 0. D4 -180. D5 180. D6 0. D7 180. D8 -180. D9 -180. D10 180. D11 180. D12 0. D13 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 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 6 0 3.800985 0.000000 -0.770000 9 1 0 4.744953 0.000000 -0.225000 10 1 0 3.800985 0.000000 -1.860000 11 1 0 3.411274 0.000000 1.969500 12 1 0 1.233653 0.000000 3.226750 13 7 0 -1.316359 0.000000 2.184500 14 8 0 -1.316359 0.000000 3.442500 15 8 0 -2.598076 0.000000 1.444500 16 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 C 3.878194 4.389000 3.878194 2.567982 1.540000 9 H 4.750285 5.023488 4.231677 2.812210 2.288733 10 H 4.231677 5.023488 4.750285 3.544946 2.288733 11 H 3.939000 3.454536 2.184034 1.090000 2.184034 12 H 3.454536 2.184034 1.090000 2.184034 3.454536 13 N 2.550459 1.520000 2.550459 3.859238 4.369000 14 O 3.685594 2.409382 2.864881 4.288175 5.115362 15 O 2.972639 2.598153 3.893759 5.065422 5.267322 16 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 C 2.567982 2.767081 0.000000 9 H 3.544946 3.849279 1.090000 0.000000 10 H 2.812210 2.567982 1.090000 1.887935 0.000000 11 H 3.454536 4.355242 2.767081 2.567982 3.849279 12 H 3.939000 5.029000 4.750285 4.923800 5.697914 13 N 3.859238 4.732519 5.909000 6.522667 6.522667 14 O 4.874885 5.831806 6.628150 7.084494 7.369106 15 O 4.397013 5.022304 6.771411 7.530426 7.201924 16 H 2.184034 2.514500 4.750285 5.697914 4.923800 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 N 4.732519 2.754786 0.000000 14 O 4.951792 2.559123 1.258000 0.000000 15 O 6.032240 4.225940 1.480000 2.373774 0.000000 16 H 5.029000 4.355242 2.754786 4.004851 2.587312 16 16 H 0.000000 Stoichiometry C7H6NO2(1-) Framework group CS[SG(C7H6NO2)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211990 0.046475 0.000000 2 6 0 -0.021663 -0.665775 -0.000000 3 6 0 -1.255316 0.046475 0.000000 4 6 0 -1.255316 1.470975 0.000000 5 6 0 -0.021663 2.183225 0.000000 6 6 0 1.211990 1.470975 0.000000 7 1 0 2.155958 2.015975 0.000000 8 6 0 -0.021663 3.723225 0.000000 9 1 0 -0.965631 4.268225 0.000000 10 1 0 0.922305 4.268225 0.000000 11 1 0 -2.199284 2.015975 0.000000 12 1 0 -2.199284 -0.498525 -0.000000 13 7 0 -0.021663 -2.185775 -0.000000 14 8 0 -1.111123 -2.814775 -0.000000 15 8 0 1.260055 -2.925775 0.000000 16 1 0 2.155958 -0.498525 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6375166 0.7703199 0.6356976 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.4173511460D+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 **** 14 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 **** 15 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 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 122 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 162 basis functions, 304 primitive gaussians, 162 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 461.3753847343 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 5.13D-04 NBF= 122 40 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 122 40 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") Virtual (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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. EnCoef did 3 forward-backward iterations EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -475.417603541 A.U. after 20 cycles NFock= 20 Conv=0.33D-08 -V/T= 2.0114 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.00612 -18.96673 -14.36023 -10.08192 -10.06028 Alpha occ. eigenvalues -- -10.06018 -10.05663 -10.04947 -10.04669 -10.02013 Alpha occ. eigenvalues -- -0.96185 -0.75330 -0.70000 -0.62192 -0.59441 Alpha occ. eigenvalues -- -0.53729 -0.47237 -0.46103 -0.41746 -0.35979 Alpha occ. eigenvalues -- -0.31811 -0.31482 -0.29417 -0.28858 -0.28236 Alpha occ. eigenvalues -- -0.27835 -0.24026 -0.21162 -0.20219 -0.19845 Alpha occ. eigenvalues -- -0.12172 -0.11747 -0.10743 -0.09296 -0.08077 Alpha occ. eigenvalues -- -0.00021 Alpha virt. eigenvalues -- 0.07909 0.13659 0.18515 0.21474 0.25363 Alpha virt. eigenvalues -- 0.26925 0.27054 0.30618 0.31041 0.32432 Alpha virt. eigenvalues -- 0.32608 0.35230 0.37657 0.41649 0.45789 Alpha virt. eigenvalues -- 0.46993 0.48771 0.50306 0.63217 0.64536 Alpha virt. eigenvalues -- 0.66454 0.66837 0.68228 0.71342 0.71420 Alpha virt. eigenvalues -- 0.72027 0.72923 0.73859 0.75993 0.77404 Alpha virt. eigenvalues -- 0.77856 0.78590 0.79811 0.84648 0.86405 Alpha virt. eigenvalues -- 0.90457 0.94386 0.95290 0.95534 0.97158 Alpha virt. eigenvalues -- 0.99684 1.00061 1.01189 1.01969 1.06007 Alpha virt. eigenvalues -- 1.09933 1.10523 1.11540 1.12245 1.13953 Alpha virt. eigenvalues -- 1.15044 1.17286 1.21360 1.23394 1.26514 Alpha virt. eigenvalues -- 1.27453 1.30531 1.32629 1.39738 1.45004 Alpha virt. eigenvalues -- 1.46930 1.49007 1.50334 1.52629 1.57105 Alpha virt. eigenvalues -- 1.57949 1.59625 1.61293 1.62290 1.65013 Alpha virt. eigenvalues -- 1.65226 1.74958 1.83940 1.85765 1.90208 Alpha virt. eigenvalues -- 1.90307 1.91604 1.92535 1.94731 2.00976 Alpha virt. eigenvalues -- 2.02948 2.04138 2.06427 2.10469 2.10894 Alpha virt. eigenvalues -- 2.11003 2.14196 2.15372 2.22776 2.24470 Alpha virt. eigenvalues -- 2.26787 2.28944 2.31783 2.32074 2.41377 Alpha virt. eigenvalues -- 2.42202 2.44941 2.46871 2.48558 2.51156 Alpha virt. eigenvalues -- 2.55364 2.57386 2.69063 2.73503 2.76287 Alpha virt. eigenvalues -- 2.77332 2.77598 2.86883 2.94956 2.96960 Alpha virt. eigenvalues -- 2.98181 3.05349 3.08011 3.13513 3.28037 Alpha virt. eigenvalues -- 3.48216 3.73252 3.95601 4.05076 4.18931 Alpha virt. eigenvalues -- 4.24244 4.25181 4.34916 4.46615 4.56381 Alpha virt. eigenvalues -- 4.83290 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.00612 -18.96673 -14.36023 -10.08192 -10.06028 1 1 C 1S 0.00001 0.00000 -0.00000 0.00842 0.00095 2 2S 0.00000 0.00002 -0.00000 -0.00027 0.00015 3 2PX -0.00003 -0.00004 0.00000 0.00029 0.00001 4 2PY -0.00004 -0.00004 -0.00004 0.00010 -0.00004 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00068 -0.00047 0.00092 0.00915 -0.00378 7 3PX -0.00015 0.00118 -0.00046 -0.00493 0.00206 8 3PY -0.00047 0.00073 0.00049 0.00128 -0.00126 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00001 -0.00006 -0.00002 -0.00036 0.00002 11 4YY 0.00004 0.00006 -0.00001 -0.00040 0.00006 12 4ZZ 0.00003 0.00002 -0.00000 -0.00033 0.00002 13 4XY 0.00002 -0.00003 -0.00001 -0.00015 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0.00000 0.00000 0.00000 0.00000 159 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S -0.00002 -0.00015 -0.00014 -0.00000 0.00000 162 2S 0.00207 0.00273 0.01170 0.00000 -0.00012 156 157 158 159 160 156 4YY 0.00104 157 4ZZ 0.00011 0.00036 158 4XY 0.00000 -0.00000 0.00122 159 4XZ 0.00000 0.00000 0.00000 0.00066 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00029 161 16 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 162 2S 0.00010 -0.00002 -0.00000 -0.00000 0.00000 161 162 161 16 H 1S 0.21426 162 2S 0.10607 0.16329 Gross orbital populations: 1 1 1 C 1S 1.99192 2 2S 0.70873 3 2PX 0.74270 4 2PY 0.75231 5 2PZ 0.54921 6 3S 0.54609 7 3PX 0.23886 8 3PY 0.19045 9 3PZ 0.43585 10 4XX 0.00883 11 4YY 0.00194 12 4ZZ -0.02486 13 4XY 0.01328 14 4XZ 0.00336 15 4YZ 0.00637 16 2 C 1S 1.99175 17 2S 0.70626 18 2PX 0.76883 19 2PY 0.59639 20 2PZ 0.67109 21 3S 0.45423 22 3PX 0.05738 23 3PY 0.03588 24 3PZ 0.46408 25 4XX 0.00432 26 4YY 0.00988 27 4ZZ -0.02354 28 4XY 0.01227 29 4XZ 0.00588 30 4YZ 0.00583 31 3 C 1S 1.99191 32 2S 0.70735 33 2PX 0.73917 34 2PY 0.74993 35 2PZ 0.55692 36 3S 0.54335 37 3PX 0.23090 38 3PY 0.19925 39 3PZ 0.44574 40 4XX 0.00866 41 4YY 0.00211 42 4ZZ -0.02493 43 4XY 0.01345 44 4XZ 0.00336 45 4YZ 0.00631 46 4 C 1S 1.99186 47 2S 0.70098 48 2PX 0.73214 49 2PY 0.73433 50 2PZ 0.59428 51 3S 0.54935 52 3PX 0.21792 53 3PY 0.20644 54 3PZ 0.47832 55 4XX 0.01000 56 4YY 0.00254 57 4ZZ -0.02461 58 4XY 0.01321 59 4XZ 0.00246 60 4YZ 0.00500 61 5 C 1S 1.99194 62 2S 0.71539 63 2PX 0.75011 64 2PY 0.72859 65 2PZ 0.53758 66 3S 0.47821 67 3PX 0.05859 68 3PY 0.12035 69 3PZ 0.38680 70 4XX 0.00162 71 4YY 0.00084 72 4ZZ -0.02381 73 4XY 0.01334 74 4XZ 0.00536 75 4YZ 0.00883 76 6 C 1S 1.99186 77 2S 0.70025 78 2PX 0.73085 79 2PY 0.73538 80 2PZ 0.59578 81 3S 0.55075 82 3PX 0.21655 83 3PY 0.20731 84 3PZ 0.48159 85 4XX 0.00995 86 4YY 0.00258 87 4ZZ -0.02462 88 4XY 0.01328 89 4XZ 0.00245 90 4YZ 0.00491 91 7 H 1S 0.53455 92 2S 0.37892 93 8 C 1S 1.99157 94 2S 0.67503 95 2PX 0.69103 96 2PY 0.65757 97 2PZ 0.65415 98 3S 0.62053 99 3PX 0.24427 100 3PY 0.30231 101 3PZ 0.66661 102 4XX 0.01540 103 4YY 0.00371 104 4ZZ -0.02541 105 4XY 0.01117 106 4XZ 0.00003 107 4YZ 0.00181 108 9 H 1S 0.52809 109 2S 0.39813 110 10 H 1S 0.52797 111 2S 0.39722 112 11 H 1S 0.53457 113 2S 0.37867 114 12 H 1S 0.52894 115 2S 0.35049 116 13 N 1S 1.99213 117 2S 0.82704 118 2PX 0.75199 119 2PY 0.78660 120 2PZ 0.74165 121 3S 0.73904 122 3PX 0.14880 123 3PY 0.26594 124 3PZ 0.47484 125 4XX 0.02098 126 4YY 0.01684 127 4ZZ -0.02390 128 4XY 0.02909 129 4XZ 0.02007 130 4YZ 0.01066 131 14 O 1S 1.99280 132 2S 0.92168 133 2PX 0.85673 134 2PY 1.05013 135 2PZ 0.91685 136 3S 1.04685 137 3PX 0.44199 138 3PY 0.61290 139 3PZ 0.59261 140 4XX 0.00602 141 4YY -0.00921 142 4ZZ -0.01101 143 4XY 0.01129 144 4XZ 0.00748 145 4YZ 0.00290 146 15 O 1S 1.99319 147 2S 0.93739 148 2PX 0.75179 149 2PY 0.99525 150 2PZ 0.96906 151 3S 1.07466 152 3PX 0.46936 153 3PY 0.65383 154 3PZ 0.67981 155 4XX 0.00661 156 4YY -0.01104 157 4ZZ -0.01459 158 4XY 0.00767 159 4XZ 0.00295 160 4YZ 0.00117 161 16 H 1S 0.52636 162 2S 0.34158 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096954 0.449031 -0.067180 -0.039876 -0.018413 0.476553 2 C 0.449031 4.904510 0.447035 -0.026826 -0.024743 -0.030449 3 C -0.067180 0.447035 5.096477 0.494473 -0.017767 -0.039011 4 C -0.039876 -0.026826 0.494473 5.102257 0.468827 -0.038432 5 C -0.018413 -0.024743 -0.017767 0.468827 4.483085 0.468548 6 C 0.476553 -0.030449 -0.039011 -0.038432 0.468548 5.125981 7 H -0.049461 0.003351 0.000193 0.006518 -0.038591 0.348136 8 C 0.005404 0.000329 0.005504 -0.061232 0.522967 -0.061949 9 H -0.000184 0.000013 -0.000068 -0.006965 -0.019619 0.004034 10 H -0.000068 0.000013 -0.000187 0.004005 -0.019354 -0.006914 11 H 0.000208 0.003381 -0.051726 0.348750 -0.037684 0.006476 12 H 0.006063 -0.032882 0.335891 -0.040638 0.003139 0.000309 13 N -0.037989 0.234115 -0.041296 0.002391 0.000084 0.003091 14 O 0.004958 -0.076390 0.002725 0.000714 -0.000007 -0.000014 15 O 0.005139 -0.056519 0.002708 -0.000003 -0.000002 0.000657 16 H 0.333895 -0.033438 0.005704 0.000278 0.003273 -0.038148 7 8 9 10 11 12 1 C -0.049461 0.005404 -0.000184 -0.000068 0.000208 0.006063 2 C 0.003351 0.000329 0.000013 0.000013 0.003381 -0.032882 3 C 0.000193 0.005504 -0.000068 -0.000187 -0.051726 0.335891 4 C 0.006518 -0.061232 -0.006965 0.004005 0.348750 -0.040638 5 C -0.038591 0.522967 -0.019619 -0.019354 -0.037684 0.003139 6 C 0.348136 -0.061949 0.004034 -0.006914 0.006476 0.000309 7 H 0.653229 -0.011020 0.000063 0.006307 -0.000167 0.000015 8 C -0.011020 5.424761 0.347925 0.348326 -0.011018 -0.000116 9 H 0.000063 0.347925 0.643830 -0.049167 0.006355 -0.000002 10 H 0.006307 0.348326 -0.049167 0.642172 0.000059 0.000002 11 H -0.000167 -0.011018 0.006355 0.000059 0.653513 -0.004858 12 H 0.000015 -0.000116 -0.000002 0.000002 -0.004858 0.606229 13 N -0.000058 0.000001 -0.000000 -0.000000 -0.000059 -0.010391 14 O 0.000000 -0.000000 0.000000 -0.000000 0.000001 0.016725 15 O -0.000001 -0.000000 -0.000000 0.000000 0.000000 0.000096 16 H -0.005044 -0.000112 0.000002 -0.000002 0.000013 -0.000153 13 14 15 16 1 C -0.037989 0.004958 0.005139 0.333895 2 C 0.234115 -0.076390 -0.056519 -0.033438 3 C -0.041296 0.002725 0.002708 0.005704 4 C 0.002391 0.000714 -0.000003 0.000278 5 C 0.000084 -0.000007 -0.000002 0.003273 6 C 0.003091 -0.000014 0.000657 -0.038148 7 H -0.000058 0.000000 -0.000001 -0.005044 8 C 0.000001 -0.000000 -0.000000 -0.000112 9 H -0.000000 0.000000 -0.000000 0.000002 10 H -0.000000 -0.000000 0.000000 -0.000002 11 H -0.000059 0.000001 0.000000 0.000013 12 H -0.010391 0.016725 0.000096 -0.000153 13 N 6.198467 0.241562 0.219061 -0.007214 14 O 0.241562 8.311840 -0.062288 0.000170 15 O 0.219061 -0.062288 8.389232 0.019019 16 H -0.007214 0.000170 0.019019 0.589695 Mulliken charges: 1 1 C -0.165035 2 C 0.239470 3 C -0.173474 4 C -0.214241 5 C 0.226259 6 C -0.218867 7 H 0.086532 8 C -0.509769 9 H 0.073784 10 H 0.074807 11 H 0.086755 12 H 0.120573 13 N 0.198236 14 O -0.439996 15 O -0.517098 16 H 0.132064 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032971 2 C 0.239470 3 C -0.052901 4 C -0.127486 5 C 0.226259 6 C -0.132336 8 C -0.361178 13 N 0.198236 14 O -0.439996 15 O -0.517098 Electronic spatial extent (au): = 1708.8052 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8170 Y= 2.9835 Z= 0.0000 Tot= 3.0933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.0323 YY= -104.9022 ZZ= -62.8548 XY= 2.8138 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.5641 YY= -28.3058 ZZ= 13.7417 XY= 2.8138 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4470 YYY= -16.1426 ZZZ= -0.0000 XYY= -7.5010 XXY= 7.5519 XXZ= -0.0000 XZZ= -0.2256 YZZ= -20.1603 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -424.1091 YYYY= -2276.6458 ZZZZ= -62.2470 XXXY= 17.8290 XXXZ= 0.0000 YYYX= 39.1112 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -397.0847 XXZZ= -88.8082 YYZZ= -329.4813 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 5.7799 N-N= 4.613753847343D+02 E-N=-2.042857845673D+03 KE= 4.700766083694D+02 Symmetry A' KE= 4.526266537055D+02 Symmetry A" KE= 1.744995466385D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.006123 29.032514 2 O -18.966734 29.039123 3 O -14.360229 21.970413 4 O -10.081917 15.884383 5 O -10.060278 15.885465 6 O -10.060182 15.882803 7 O -10.056627 15.882777 8 O -10.049472 15.882665 9 O -10.046695 15.882590 10 O -10.020127 15.885078 11 O -0.961853 2.494333 12 O -0.753298 2.672570 13 O -0.699995 1.535675 14 O -0.621918 1.759984 15 O -0.594413 1.568246 16 O -0.537292 1.897036 17 O -0.472368 1.785368 18 O -0.461031 1.451467 19 O -0.417464 1.450350 20 O -0.359794 1.896825 21 O -0.318111 1.672742 22 O -0.314821 1.356221 23 O -0.294170 1.662621 24 O -0.288578 1.551490 25 O -0.282356 1.839729 26 O -0.278346 1.246251 27 O -0.240259 1.215952 28 O -0.211618 1.028299 29 O -0.202186 1.393152 30 O -0.198446 1.491710 31 O -0.121720 1.275694 32 O -0.117474 2.391639 33 O -0.107426 1.151273 34 O -0.092962 2.202764 35 O -0.080767 2.414776 36 O -0.000210 1.404327 37 V 0.079085 2.148376 38 V 0.136586 1.347970 39 V 0.185150 1.699274 40 V 0.214744 2.036849 41 V 0.253632 1.794510 42 V 0.269250 0.970462 43 V 0.270545 1.526498 44 V 0.306182 1.763615 45 V 0.310407 1.287561 46 V 0.324318 0.989561 47 V 0.326081 1.338552 48 V 0.352304 2.624682 49 V 0.376569 1.822452 50 V 0.416492 2.457033 51 V 0.457886 1.673217 52 V 0.469926 1.615464 53 V 0.487708 1.932013 54 V 0.503063 2.404306 55 V 0.632166 2.422606 56 V 0.645356 2.193069 57 V 0.664542 2.038868 58 V 0.668365 2.145898 59 V 0.682283 1.794632 60 V 0.713419 2.297777 61 V 0.714199 2.163638 62 V 0.720271 2.403872 63 V 0.729227 2.201673 64 V 0.738589 2.073190 65 V 0.759931 2.061834 66 V 0.774042 2.486395 67 V 0.778564 1.891321 68 V 0.785900 2.261713 69 V 0.798107 2.221534 70 V 0.846475 2.233125 71 V 0.864049 2.555198 72 V 0.904565 2.424504 73 V 0.943855 2.706470 74 V 0.952904 2.536333 75 V 0.955339 2.801620 76 V 0.971583 2.735871 77 V 0.996837 2.640801 78 V 1.000613 2.713362 79 V 1.011889 2.660752 80 V 1.019694 2.509150 81 V 1.060071 2.550649 82 V 1.099326 2.598950 83 V 1.105226 2.475994 84 V 1.115401 3.514851 85 V 1.122451 2.622187 86 V 1.139526 2.302985 87 V 1.150437 2.703745 88 V 1.172859 3.240796 89 V 1.213598 2.394153 90 V 1.233944 2.486691 91 V 1.265142 2.694322 92 V 1.274526 2.283023 93 V 1.305309 2.969243 94 V 1.326286 2.448599 95 V 1.397377 2.383511 96 V 1.450041 2.697735 97 V 1.469302 2.443188 98 V 1.490073 2.737825 99 V 1.503340 2.674034 100 V 1.526287 2.496298 101 V 1.571049 2.665787 102 V 1.579492 2.580603 103 V 1.596251 2.604706 104 V 1.612925 2.652530 105 V 1.622904 2.644403 106 V 1.650126 2.724223 107 V 1.652260 2.677042 108 V 1.749582 2.966605 109 V 1.839395 3.207441 110 V 1.857651 2.809255 111 V 1.902077 3.046878 112 V 1.903068 2.815417 113 V 1.916040 3.205246 114 V 1.925353 3.134418 115 V 1.947314 3.231929 116 V 2.009756 2.844294 117 V 2.029485 3.099777 118 V 2.041375 2.948357 119 V 2.064267 3.133599 120 V 2.104690 3.426915 121 V 2.108936 3.082436 122 V 2.110029 3.291068 123 V 2.141964 3.436220 124 V 2.153718 3.452259 125 V 2.227759 3.441751 126 V 2.244701 3.464893 127 V 2.267869 3.306053 128 V 2.289439 3.537188 129 V 2.317828 3.332536 130 V 2.320738 3.537184 131 V 2.413767 3.507113 132 V 2.422017 3.514392 133 V 2.449413 3.756332 134 V 2.468706 3.707806 135 V 2.485580 3.546950 136 V 2.511560 3.894773 137 V 2.553641 3.959087 138 V 2.573857 3.650974 139 V 2.690628 3.770293 140 V 2.735029 4.319048 141 V 2.762870 4.026704 142 V 2.773320 3.888337 143 V 2.775977 4.127441 144 V 2.868833 4.445985 145 V 2.949563 4.492897 146 V 2.969597 4.548548 147 V 2.981814 4.424736 148 V 3.053487 4.589768 149 V 3.080112 5.022432 150 V 3.135131 4.699662 151 V 3.280368 4.897441 152 V 3.482155 5.155002 153 V 3.732517 9.528609 154 V 3.956006 10.067467 155 V 4.050757 9.931940 156 V 4.189315 10.076636 157 V 4.242435 10.086700 158 V 4.251812 10.146011 159 V 4.349156 10.042772 160 V 4.466151 10.136146 161 V 4.563808 10.097199 162 V 4.832900 10.388852 Total kinetic energy from orbitals= 4.700766083694D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C7H6O2N(-1) Storage needed: 79678 in NPA, 105733 in NBO ( 104856192 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99907 -9.91347 2 C 1 S Val( 2S) 0.97331 -0.03834 3 C 1 S Ryd( 3S) 0.00054 1.31231 4 C 1 S Ryd( 4S) 0.00004 4.22893 5 C 1 px Val( 2p) 1.16422 0.08804 6 C 1 px Ryd( 3p) 0.00472 1.14912 7 C 1 py Val( 2p) 1.09237 0.10052 8 C 1 py Ryd( 3p) 0.00472 0.99077 9 C 1 pz Val( 2p) 0.98321 0.03929 10 C 1 pz Ryd( 3p) 0.00111 0.76868 11 C 1 dxy Ryd( 3d) 0.00088 2.51074 12 C 1 dxz Ryd( 3d) 0.00035 1.98096 13 C 1 dyz Ryd( 3d) 0.00070 2.03556 14 C 1 dx2y2 Ryd( 3d) 0.00055 2.54142 15 C 1 dz2 Ryd( 3d) 0.00044 2.44074 16 C 2 S Cor( 1S) 1.99875 -9.95094 17 C 2 S Val( 2S) 0.88357 -0.02321 18 C 2 S Ryd( 3S) 0.00081 1.12458 19 C 2 S Ryd( 4S) 0.00005 4.33275 20 C 2 px Val( 2p) 1.08470 0.09280 21 C 2 px Ryd( 3p) 0.00684 1.21218 22 C 2 py Val( 2p) 0.84571 0.10053 23 C 2 py Ryd( 3p) 0.00551 1.14416 24 C 2 pz Val( 2p) 1.15466 0.02942 25 C 2 pz Ryd( 3p) 0.00158 0.82060 26 C 2 dxy Ryd( 3d) 0.00070 2.61692 27 C 2 dxz Ryd( 3d) 0.00055 2.05376 28 C 2 dyz Ryd( 3d) 0.00066 2.03278 29 C 2 dx2y2 Ryd( 3d) 0.00131 2.52440 30 C 2 dz2 Ryd( 3d) 0.00046 2.46298 31 C 3 S Cor( 1S) 1.99906 -9.91714 32 C 3 S Val( 2S) 0.97110 -0.04120 33 C 3 S Ryd( 3S) 0.00051 1.30847 34 C 3 S Ryd( 4S) 0.00004 4.22568 35 C 3 px Val( 2p) 1.16044 0.08440 36 C 3 px Ryd( 3p) 0.00455 1.14436 37 C 3 py Val( 2p) 1.09462 0.09481 38 C 3 py Ryd( 3p) 0.00462 0.98548 39 C 3 pz Val( 2p) 0.99933 0.03452 40 C 3 pz Ryd( 3p) 0.00120 0.76511 41 C 3 dxy Ryd( 3d) 0.00089 2.50982 42 C 3 dxz Ryd( 3d) 0.00035 1.97794 43 C 3 dyz Ryd( 3d) 0.00068 2.03163 44 C 3 dx2y2 Ryd( 3d) 0.00054 2.53893 45 C 3 dz2 Ryd( 3d) 0.00045 2.43839 46 C 4 S Cor( 1S) 1.99905 -9.90583 47 C 4 S Val( 2S) 0.95691 -0.02904 48 C 4 S Ryd( 3S) 0.00042 1.31231 49 C 4 S Ryd( 4S) 0.00005 4.22182 50 C 4 px Val( 2p) 1.15030 0.09267 51 C 4 px Ryd( 3p) 0.00438 1.15036 52 C 4 py Val( 2p) 1.07690 0.10185 53 C 4 py Ryd( 3p) 0.00350 0.97762 54 C 4 pz Val( 2p) 1.06773 0.03643 55 C 4 pz Ryd( 3p) 0.00109 0.76612 56 C 4 dxy Ryd( 3d) 0.00087 2.49285 57 C 4 dxz Ryd( 3d) 0.00027 1.97957 58 C 4 dyz Ryd( 3d) 0.00054 2.03815 59 C 4 dx2y2 Ryd( 3d) 0.00068 2.53448 60 C 4 dz2 Ryd( 3d) 0.00044 2.43628 61 C 5 S Cor( 1S) 1.99906 -9.91629 62 C 5 S Val( 2S) 0.91014 -0.01437 63 C 5 S Ryd( 3S) 0.00036 1.21003 64 C 5 S Ryd( 4S) 0.00004 4.32888 65 C 5 px Val( 2p) 1.08124 0.10317 66 C 5 px Ryd( 3p) 0.00604 1.20061 67 C 5 py Val( 2p) 1.09344 0.09151 68 C 5 py Ryd( 3p) 0.00529 1.30295 69 C 5 pz Val( 2p) 0.98313 0.05660 70 C 5 pz Ryd( 3p) 0.00068 0.83767 71 C 5 dxy Ryd( 3d) 0.00084 2.61990 72 C 5 dxz Ryd( 3d) 0.00046 2.07316 73 C 5 dyz Ryd( 3d) 0.00106 2.02399 74 C 5 dx2y2 Ryd( 3d) 0.00060 2.53521 75 C 5 dz2 Ryd( 3d) 0.00036 2.43440 76 C 6 S Cor( 1S) 1.99905 -9.90320 77 C 6 S Val( 2S) 0.95729 -0.02701 78 C 6 S Ryd( 3S) 0.00040 1.30834 79 C 6 S Ryd( 4S) 0.00005 4.23110 80 C 6 px Val( 2p) 1.14917 0.09489 81 C 6 px Ryd( 3p) 0.00435 1.15341 82 C 6 py Val( 2p) 1.07881 0.10374 83 C 6 py Ryd( 3p) 0.00350 0.97979 84 C 6 pz Val( 2p) 1.07225 0.03835 85 C 6 pz Ryd( 3p) 0.00112 0.76842 86 C 6 dxy Ryd( 3d) 0.00087 2.49517 87 C 6 dxz Ryd( 3d) 0.00027 1.98181 88 C 6 dyz Ryd( 3d) 0.00054 2.04037 89 C 6 dx2y2 Ryd( 3d) 0.00068 2.53710 90 C 6 dz2 Ryd( 3d) 0.00044 2.43956 91 H 7 S Val( 1S) 0.78008 0.21684 92 H 7 S Ryd( 2S) 0.00106 0.70231 93 C 8 S Cor( 1S) 1.99949 -9.90927 94 C 8 S Val( 2S) 1.08213 -0.09052 95 C 8 S Ryd( 3S) 0.00009 1.08698 96 C 8 S Ryd( 4S) 0.00001 4.28377 97 C 8 px Val( 2p) 1.18231 0.11648 98 C 8 px Ryd( 3p) 0.00243 1.10384 99 C 8 py Val( 2p) 1.03139 0.11911 100 C 8 py Ryd( 3p) 0.00246 0.71460 101 C 8 pz Val( 2p) 1.29983 0.03479 102 C 8 pz Ryd( 3p) 0.00441 0.74751 103 C 8 dxy Ryd( 3d) 0.00098 2.41015 104 C 8 dxz Ryd( 3d) 0.00001 1.85813 105 C 8 dyz Ryd( 3d) 0.00017 2.01344 106 C 8 dx2y2 Ryd( 3d) 0.00058 2.35394 107 C 8 dz2 Ryd( 3d) 0.00056 2.27353 108 H 9 S Val( 1S) 0.81487 0.21734 109 H 9 S Ryd( 2S) 0.00069 0.75032 110 H 10 S Val( 1S) 0.81419 0.21789 111 H 10 S Ryd( 2S) 0.00068 0.75049 112 H 11 S Val( 1S) 0.78008 0.21447 113 H 11 S Ryd( 2S) 0.00108 0.70009 114 H 12 S Val( 1S) 0.75710 0.22805 115 H 12 S Ryd( 2S) 0.00193 0.71659 116 N 13 S Cor( 1S) 1.99951 -14.23829 117 N 13 S Val( 2S) 1.21285 -0.40222 118 N 13 S Ryd( 3S) 0.00372 1.49411 119 N 13 S Ryd( 4S) 0.00016 3.88536 120 N 13 px Val( 2p) 0.99114 -0.06181 121 N 13 px Ryd( 3p) 0.01318 1.31203 122 N 13 py Val( 2p) 1.15382 -0.07853 123 N 13 py Ryd( 3p) 0.00926 1.10910 124 N 13 pz Val( 2p) 1.23282 -0.11079 125 N 13 pz Ryd( 3p) 0.00135 0.92022 126 N 13 dxy Ryd( 3d) 0.00288 2.58369 127 N 13 dxz Ryd( 3d) 0.00340 2.09548 128 N 13 dyz Ryd( 3d) 0.00149 2.01966 129 N 13 dx2y2 Ryd( 3d) 0.00382 2.53886 130 N 13 dz2 Ryd( 3d) 0.00054 2.45319 131 O 14 S Cor( 1S) 1.99983 -18.79839 132 O 14 S Val( 2S) 1.75283 -0.73223 133 O 14 S Ryd( 3S) 0.00228 1.57060 134 O 14 S Ryd( 4S) 0.00011 3.41656 135 O 14 px Val( 2p) 1.42293 -0.09860 136 O 14 px Ryd( 3p) 0.00115 1.25220 137 O 14 py Val( 2p) 1.73169 -0.11054 138 O 14 py Ryd( 3p) 0.00183 1.24334 139 O 14 pz Val( 2p) 1.51705 -0.10348 140 O 14 pz Ryd( 3p) 0.00198 1.12257 141 O 14 dxy Ryd( 3d) 0.00136 2.71324 142 O 14 dxz Ryd( 3d) 0.00182 2.17313 143 O 14 dyz Ryd( 3d) 0.00083 2.03688 144 O 14 dx2y2 Ryd( 3d) 0.00171 2.51261 145 O 14 dz2 Ryd( 3d) 0.00037 2.25234 146 O 15 S Cor( 1S) 1.99994 -18.81223 147 O 15 S Val( 2S) 1.87830 -0.72741 148 O 15 S Ryd( 3S) 0.00221 1.50908 149 O 15 S Ryd( 4S) 0.00005 3.57321 150 O 15 px Val( 2p) 1.30065 -0.03939 151 O 15 px Ryd( 3p) 0.00072 1.22229 152 O 15 py Val( 2p) 1.71194 -0.06247 153 O 15 py Ryd( 3p) 0.00074 1.24493 154 O 15 pz Val( 2p) 1.65959 -0.06544 155 O 15 pz Ryd( 3p) 0.00070 1.15088 156 O 15 dxy Ryd( 3d) 0.00114 2.60053 157 O 15 dxz Ryd( 3d) 0.00072 2.12362 158 O 15 dyz Ryd( 3d) 0.00033 2.05447 159 O 15 dx2y2 Ryd( 3d) 0.00079 2.42070 160 O 15 dz2 Ryd( 3d) 0.00035 2.21949 161 H 16 S Val( 1S) 0.74814 0.24041 162 H 16 S Ryd( 2S) 0.00225 0.72737 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.22622 1.99907 4.21310 0.01405 6.22622 C 2 0.01414 1.99875 3.96863 0.01848 5.98586 C 3 -0.23838 1.99906 4.22549 0.01383 6.23838 C 4 -0.26312 1.99905 4.25184 0.01223 6.26312 C 5 -0.08275 1.99906 4.06795 0.01575 6.08275 C 6 -0.26878 1.99905 4.25751 0.01222 6.26878 H 7 0.21885 0.00000 0.78008 0.00106 0.78115 C 8 -0.60685 1.99949 4.59566 0.01169 6.60685 H 9 0.18444 0.00000 0.81487 0.00069 0.81556 H 10 0.18513 0.00000 0.81419 0.00068 0.81487 H 11 0.21884 0.00000 0.78008 0.00108 0.78116 H 12 0.24097 0.00000 0.75710 0.00193 0.75903 N 13 0.37006 1.99951 4.59062 0.03980 6.62994 O 14 -0.43776 1.99983 6.42449 0.01343 8.43776 O 15 -0.55818 1.99994 6.55048 0.00776 8.55818 H 16 0.24961 0.00000 0.74814 0.00225 0.75039 ======================================================================= * Total * -1.00000 19.99281 51.84025 0.16695 72.00000 Natural Population -------------------------------------------------------- Core 19.99281 ( 99.9640% of 20) Valence 51.84025 ( 99.6928% of 52) Natural Minimal Basis 71.83305 ( 99.7681% of 72) Natural Rydberg Basis 0.16695 ( 0.2319% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 2 [core]2S( 0.88)2p( 3.09)3p( 0.01) C 3 [core]2S( 0.97)2p( 3.25)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.29)3p( 0.01) C 5 [core]2S( 0.91)2p( 3.16)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.30)3p( 0.01) H 7 1S( 0.78) C 8 [core]2S( 1.08)2p( 3.51)3p( 0.01) H 9 1S( 0.81) H 10 1S( 0.81) H 11 1S( 0.78) H 12 1S( 0.76) N 13 [core]2S( 1.21)2p( 3.38)3p( 0.02)3d( 0.01) O 14 [core]2S( 1.75)2p( 4.67)3d( 0.01) O 15 [core]2S( 1.88)2p( 4.67) H 16 1S( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 67.31708 4.68292 10 18 0 8 7 5 0.58 2(2) 1.90 67.31708 4.68292 10 18 0 8 7 5 0.58 3(1) 1.80 69.05747 2.94253 10 19 0 7 3 4 0.58 4(2) 1.80 69.05747 2.94253 10 19 0 7 3 4 0.58 5(1) 1.70 69.78144 2.21856 10 20 0 6 2 4 0.28 6(2) 1.70 69.38775 2.61225 10 21 0 5 2 4 0.46 7(3) 1.70 69.78144 2.21856 10 20 0 6 2 4 0.28 8(1) 1.60 69.78144 2.21856 10 20 0 6 1 4 0.28 9(2) 1.60 69.78144 2.21856 10 20 0 6 1 4 0.28 10(1) 1.50 69.80111 2.19889 10 20 0 6 0 4 0.46 11(2) 1.50 68.94730 3.05270 10 19 0 7 1 4 0.58 12(3) 1.50 69.80111 2.19889 10 20 0 6 0 4 0.46 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 19.99282 ( 99.964% of 20) Valence Lewis 49.80829 ( 95.785% of 52) ================== ============================ Total Lewis 69.80111 ( 96.946% of 72) ----------------------------------------------------- Valence non-Lewis 2.08247 ( 2.892% of 72) Rydberg non-Lewis 0.11642 ( 0.162% of 72) ================== ============================ Total non-Lewis 2.19889 ( 3.054% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97915) BD ( 1) C 1 - C 2 ( 49.37%) 0.7026* C 1 s( 34.31%)p 1.91( 65.64%)d 0.00( 0.05%) 0.0000 0.5857 -0.0067 0.0015 -0.6889 0.0037 -0.4257 -0.0264 0.0000 0.0000 0.0158 0.0000 0.0000 0.0090 -0.0127 ( 50.63%) 0.7116* C 2 s( 37.67%)p 1.65( 62.29%)d 0.00( 0.04%) -0.0002 0.6137 -0.0005 0.0013 0.7058 0.0127 0.3526 -0.0151 0.0000 0.0000 0.0137 0.0000 0.0000 0.0091 -0.0104 2. (1.97717) BD ( 1) C 1 - C 6 ( 50.29%) 0.7091* C 1 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) 0.0002 -0.5948 0.0082 -0.0003 -0.0092 -0.0317 -0.8028 -0.0150 0.0000 0.0000 0.0032 0.0000 0.0000 0.0150 0.0107 ( 49.71%) 0.7051* C 6 s( 34.62%)p 1.89( 65.34%)d 0.00( 0.04%) 0.0000 -0.5884 0.0072 -0.0006 -0.0180 -0.0317 0.8073 0.0156 0.0000 0.0000 -0.0028 0.0000 0.0000 0.0160 0.0109 3. (1.79687) BD ( 2) C 1 - C 6 ( 47.10%) 0.6863* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0168 0.0000 -0.0070 0.0208 0.0000 0.0000 ( 52.90%) 0.7274* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0166 0.0000 -0.0075 -0.0179 0.0000 0.0000 4. (1.98147) BD ( 1) C 1 - H 16 ( 62.66%) 0.7916* C 1 s( 30.26%)p 2.30( 69.68%)d 0.00( 0.05%) -0.0002 0.5500 0.0114 -0.0015 0.7240 -0.0099 -0.4154 0.0027 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0089 -0.0122 ( 37.34%) 0.6111* H 16 s(100.00%) 1.0000 0.0035 5. (1.97759) BD ( 1) C 2 - C 3 ( 50.48%) 0.7105* C 2 s( 37.79%)p 1.64( 62.17%)d 0.00( 0.04%) -0.0003 0.6148 -0.0002 0.0011 -0.7079 -0.0123 0.3467 -0.0129 0.0000 0.0000 -0.0134 0.0000 0.0000 0.0096 -0.0108 ( 49.52%) 0.7037* C 3 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.05%) 0.0000 0.5861 -0.0060 0.0015 0.6874 -0.0035 -0.4275 -0.0257 0.0000 0.0000 -0.0158 0.0000 0.0000 0.0086 -0.0127 6. (1.98879) BD ( 1) C 2 - N 13 ( 37.51%) 0.6124* C 2 s( 24.44%)p 3.09( 75.44%)d 0.00( 0.12%) -0.0001 0.4943 -0.0075 -0.0040 0.0039 0.0053 -0.8684 -0.0115 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0306 -0.0168 ( 62.49%) 0.7905* N 13 s( 39.43%)p 1.54( 60.53%)d 0.00( 0.05%) 0.0001 0.6272 0.0294 -0.0023 0.0156 0.0054 0.7773 -0.0276 0.0000 0.0000 -0.0026 0.0000 0.0000 -0.0200 -0.0066 7. (1.64654) BD ( 2) C 2 - N 13 ( 45.67%) 0.6758* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0101 0.0000 -0.0005 -0.0149 0.0000 0.0000 ( 54.33%) 0.7371* N 13 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0148 0.0000 -0.0099 0.0155 0.0000 0.0000 8. (1.97659) BD ( 1) C 3 - C 4 ( 50.42%) 0.7100* C 3 s( 35.63%)p 1.81( 64.34%)d 0.00( 0.03%) -0.0002 0.5968 -0.0080 0.0004 -0.0102 -0.0311 0.8013 0.0147 0.0000 0.0000 0.0030 0.0000 0.0000 -0.0148 -0.0108 ( 49.58%) 0.7042* C 4 s( 34.57%)p 1.89( 65.39%)d 0.00( 0.04%) 0.0000 0.5879 -0.0079 0.0004 -0.0186 -0.0315 -0.8077 -0.0159 0.0000 0.0000 -0.0027 0.0000 0.0000 -0.0160 -0.0108 9. (1.80065) BD ( 2) C 3 - C 4 ( 47.76%) 0.6911* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0173 0.0000 0.0066 0.0200 0.0000 0.0000 ( 52.24%) 0.7228* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0158 0.0000 0.0072 -0.0180 0.0000 0.0000 10. (1.98217) BD ( 1) C 3 - H 12 ( 62.21%) 0.7887* C 3 s( 29.97%)p 2.33( 69.98%)d 0.00( 0.05%) 0.0002 -0.5473 -0.0110 0.0016 0.7253 -0.0078 0.4166 -0.0045 0.0000 0.0000 -0.0178 0.0000 0.0000 -0.0089 0.0123 ( 37.79%) 0.6147* H 12 s(100.00%) -1.0000 -0.0030 11. (1.97934) BD ( 1) C 4 - C 5 ( 49.35%) 0.7025* C 4 s( 35.26%)p 1.83( 64.70%)d 0.00( 0.05%) 0.0000 0.5938 -0.0041 0.0020 0.6880 -0.0015 0.4159 0.0260 0.0000 0.0000 0.0144 0.0000 0.0000 0.0101 -0.0126 ( 50.65%) 0.7117* C 5 s( 34.48%)p 1.90( 65.47%)d 0.00( 0.05%) -0.0001 0.5872 -0.0037 0.0005 -0.7070 -0.0158 -0.3930 0.0122 0.0000 0.0000 0.0164 0.0000 0.0000 0.0069 -0.0120 12. (1.98323) BD ( 1) C 4 - H 11 ( 61.02%) 0.7812* C 4 s( 30.12%)p 2.32( 69.83%)d 0.00( 0.06%) 0.0004 -0.5487 -0.0098 0.0018 0.7247 -0.0048 -0.4160 0.0058 0.0000 0.0000 0.0177 0.0000 0.0000 -0.0097 0.0124 ( 38.98%) 0.6243* H 11 s(100.00%) -1.0000 -0.0017 13. (1.97938) BD ( 1) C 5 - C 6 ( 50.75%) 0.7124* C 5 s( 34.57%)p 1.89( 65.39%)d 0.00( 0.05%) -0.0001 0.5879 -0.0034 0.0005 0.7065 0.0157 -0.3928 0.0124 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0068 -0.0120 ( 49.25%) 0.7018* C 6 s( 35.16%)p 1.84( 64.79%)d 0.00( 0.05%) 0.0000 0.5929 -0.0045 0.0019 -0.6884 0.0011 0.4163 0.0262 0.0000 0.0000 -0.0145 0.0000 0.0000 0.0102 -0.0126 14. (1.98475) BD ( 1) C 5 - C 8 ( 53.13%) 0.7289* C 5 s( 30.91%)p 2.23( 69.07%)d 0.00( 0.02%) -0.0001 0.5559 0.0063 -0.0010 -0.0004 0.0001 0.8310 -0.0094 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0123 -0.0089 ( 46.87%) 0.6846* C 8 s( 34.56%)p 1.89( 65.40%)d 0.00( 0.04%) 0.0003 0.5879 -0.0010 0.0016 -0.0002 0.0000 -0.8083 -0.0257 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0117 15. (1.85149) BD ( 2) C 5 - C 8 ( 38.69%) 0.6220* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0223 0.0000 -0.0003 0.0176 0.0000 0.0000 ( 61.31%) 0.7830* C 8 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0418 0.0000 -0.0001 -0.0108 0.0000 0.0000 16. (1.98337) BD ( 1) C 6 - H 7 ( 61.03%) 0.7812* C 6 s( 30.16%)p 2.31( 69.79%)d 0.00( 0.06%) -0.0004 0.5491 0.0095 -0.0019 0.7243 -0.0043 0.4162 -0.0061 0.0000 0.0000 0.0177 0.0000 0.0000 0.0096 -0.0123 ( 38.97%) 0.6243* H 7 s(100.00%) 1.0000 0.0016 17. (1.99402) BD ( 1) C 8 - H 9 ( 59.20%) 0.7694* C 8 s( 32.66%)p 2.06( 67.27%)d 0.00( 0.07%) -0.0001 0.5715 0.0001 -0.0006 -0.7068 -0.0128 0.4150 0.0263 0.0000 0.0000 -0.0189 0.0000 0.0000 0.0111 -0.0134 ( 40.80%) 0.6388* H 9 s(100.00%) 1.0000 0.0006 18. (1.99399) BD ( 1) C 8 - H 10 ( 59.23%) 0.7696* C 8 s( 32.70%)p 2.06( 67.23%)d 0.00( 0.07%) -0.0001 0.5718 0.0002 -0.0006 0.7067 0.0128 0.4149 0.0261 0.0000 0.0000 0.0189 0.0000 0.0000 0.0111 -0.0134 ( 40.77%) 0.6385* H 10 s(100.00%) 1.0000 0.0006 19. (1.99491) BD ( 1) N 13 - O 14 ( 47.54%) 0.6895* N 13 s( 31.97%)p 2.12( 67.89%)d 0.00( 0.14%) -0.0001 -0.5636 0.0456 -0.0013 0.6929 0.0453 0.4403 0.0539 0.0000 0.0000 -0.0283 0.0000 0.0000 -0.0172 0.0161 ( 52.46%) 0.7243* O 14 s( 24.97%)p 3.00( 74.89%)d 0.01( 0.14%) -0.0000 -0.4980 0.0409 -0.0019 -0.7535 0.0207 -0.4250 0.0079 0.0000 0.0000 -0.0290 0.0000 0.0000 -0.0166 0.0173 20. (1.99076) BD ( 1) N 13 - O 15 ( 54.47%) 0.7380* N 13 s( 28.50%)p 2.51( 71.42%)d 0.00( 0.08%) -0.0001 0.5338 0.0038 0.0030 0.7175 0.0139 -0.4459 -0.0191 0.0000 0.0000 -0.0228 0.0000 0.0000 0.0114 -0.0109 ( 45.53%) 0.6748* O 15 s( 10.85%)p 8.20( 88.99%)d 0.01( 0.16%) 0.0000 0.3266 -0.0428 0.0027 -0.8079 -0.0171 0.4867 0.0059 0.0000 0.0000 -0.0308 0.0000 0.0000 0.0164 -0.0189 21. (1.99907) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 22. (1.99875) CR ( 1) C 2 s(100.00%) 1.0000 0.0004 -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 23. (1.99906) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 24. (1.99905) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 25. (1.99906) CR ( 1) C 5 s(100.00%) 1.0000 0.0002 -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 26. (1.99905) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 27. (1.99949) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 28. (1.99952) CR ( 1) N 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99983) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 30. (1.99994) CR ( 1) O 15 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 31. (1.98172) LP ( 1) O 14 s( 74.80%)p 0.34( 25.20%)d 0.00( 0.00%) -0.0003 0.8648 0.0117 -0.0008 -0.3980 0.0017 -0.3059 0.0012 0.0000 0.0000 -0.0046 0.0000 0.0000 -0.0005 0.0047 32. (1.86972) LP ( 2) O 14 s( 0.38%)p99.99( 99.53%)d 0.22( 0.08%) -0.0001 0.0615 0.0055 -0.0014 -0.5204 -0.0038 0.8512 0.0068 0.0000 0.0000 0.0122 0.0000 0.0000 -0.0264 -0.0015 33. (1.51944) LP ( 3) O 14 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0042 0.0000 0.0329 0.0218 0.0000 0.0000 34. (1.98837) LP ( 1) O 15 s( 89.23%)p 0.12( 10.76%)d 0.00( 0.00%) -0.0001 0.9446 0.0060 -0.0007 0.2657 0.0020 -0.1925 -0.0008 0.0000 0.0000 -0.0018 0.0000 0.0000 0.0017 0.0001 35. (1.94623) LP ( 2) O 15 s( 0.07%)p99.99( 99.90%)d 0.40( 0.03%) -0.0000 0.0263 0.0018 -0.0006 0.5234 -0.0029 0.8515 -0.0034 0.0000 0.0000 -0.0063 0.0000 0.0000 -0.0155 -0.0004 36. (1.66056) LP ( 3) O 15 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0028 0.0000 -0.0200 0.0133 0.0000 0.0000 37. (0.00445) RY*( 1) C 1 s( 0.37%)p99.99( 95.32%)d11.81( 4.31%) -0.0000 -0.0126 0.0538 0.0245 0.0244 0.6619 -0.0037 -0.7173 -0.0000 -0.0000 0.1826 -0.0000 -0.0000 -0.0943 0.0299 38. (0.00357) RY*( 2) C 1 s( 0.04%)p99.99( 98.10%)d47.91( 1.86%) 0.0000 0.0071 0.0172 0.0064 0.0039 -0.7122 0.0347 -0.6874 -0.0000 -0.0000 -0.1339 -0.0000 -0.0000 -0.0229 -0.0123 39. (0.00145) RY*( 3) C 1 s( 0.00%)p 1.00( 54.87%)d 0.82( 45.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0212 0.7404 0.0000 -0.3840 -0.5512 0.0000 0.0000 40. (0.00035) RY*( 4) C 1 s( 0.00%)p 1.00( 42.13%)d 1.37( 57.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0030 0.6490 0.0000 0.1961 0.7350 0.0000 0.0000 41. (0.00028) RY*( 5) C 1 s( 93.74%)p 0.00( 0.13%)d 0.07( 6.13%) 0.0000 0.0019 0.9627 0.1034 -0.0153 0.0119 0.0112 0.0282 0.0000 0.0000 -0.1150 0.0000 0.0000 0.2192 0.0048 42. (0.00009) RY*( 6) C 1 s( 2.47%)p 0.27( 0.67%)d39.20( 96.85%) 43. (0.00004) RY*( 7) C 1 s( 73.12%)p 0.00( 0.12%)d 0.37( 26.76%) 44. (0.00004) RY*( 8) C 1 s( 3.54%)p 1.59( 5.63%)d25.63( 90.83%) 45. (0.00002) RY*( 9) C 1 s( 0.00%)p 1.00( 3.06%)d31.72( 96.94%) 46. (0.00001) RY*(10) C 1 s( 26.76%)p 0.00( 0.11%)d 2.73( 73.12%) 47. (0.00704) RY*( 1) C 2 s( 0.01%)p 1.00( 98.20%)d 0.02( 1.79%) 0.0000 0.0066 -0.0056 0.0023 -0.0135 0.8940 0.0073 0.4273 0.0000 0.0000 -0.0906 0.0000 0.0000 -0.0976 -0.0121 48. (0.00514) RY*( 2) C 2 s( 2.43%)p37.42( 90.90%)d 2.75( 6.67%) -0.0000 -0.0187 0.1544 -0.0095 -0.0083 0.4325 -0.0075 -0.8496 -0.0000 -0.0000 -0.0275 -0.0000 -0.0000 0.2560 0.0209 49. (0.00137) RY*( 3) C 2 s( 0.00%)p 1.00( 86.93%)d 0.15( 13.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0147 0.9322 0.0000 -0.0384 0.3595 0.0000 0.0000 50. (0.00081) RY*( 4) C 2 s( 0.00%)p 1.00( 12.74%)d 6.85( 87.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 -0.3568 0.0000 0.0650 0.9319 0.0000 0.0000 51. (0.00075) RY*( 5) C 2 s( 96.03%)p 0.03( 2.71%)d 0.01( 1.27%) 0.0000 0.0081 0.9799 0.0075 0.0039 -0.0740 -0.0069 0.1468 0.0000 0.0000 -0.1103 0.0000 0.0000 0.0081 0.0212 52. (0.00055) RY*( 6) C 2 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0591 0.0000 0.9971 -0.0470 0.0000 0.0000 53. (0.00027) RY*( 7) C 2 s( 2.49%)p 0.32( 0.80%)d38.90( 96.71%) 0.0000 0.0004 0.1151 0.1078 -0.0204 0.0865 0.0007 0.0117 0.0000 0.0000 0.9811 0.0000 0.0000 -0.0674 -0.0061 54. (0.00017) RY*( 8) C 2 s( 0.55%)p13.03( 7.19%)d99.99( 92.26%) -0.0000 0.0146 -0.0476 0.0551 -0.0001 -0.0164 -0.0326 0.2656 0.0000 0.0000 0.0630 0.0000 0.0000 0.9270 0.2436 55. (0.00005) RY*( 9) C 2 s( 71.60%)p 0.00( 0.22%)d 0.39( 28.18%) 56. (0.00001) RY*(10) C 2 s( 26.99%)p 0.00( 0.08%)d 2.70( 72.93%) 57. (0.00440) RY*( 1) C 3 s( 0.25%)p99.99( 94.81%)d19.47( 4.94%) 0.0000 -0.0122 0.0414 0.0259 -0.0247 -0.6441 -0.0033 -0.7298 -0.0000 -0.0000 -0.1950 -0.0000 -0.0000 -0.1034 0.0251 58. (0.00349) RY*( 2) C 3 s( 0.01%)p 1.00( 98.17%)d 0.02( 1.82%) 0.0000 0.0087 -0.0033 0.0000 -0.0055 0.7268 0.0326 -0.6725 0.0000 0.0000 0.1300 0.0000 0.0000 -0.0323 -0.0163 59. (0.00151) RY*( 3) C 3 s( 0.00%)p 1.00( 57.31%)d 0.74( 42.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0212 0.7567 0.0000 0.3793 -0.5320 0.0000 0.0000 60. (0.00037) RY*( 4) C 3 s( 0.00%)p 1.00( 39.93%)d 1.50( 60.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0026 0.6319 0.0000 -0.2168 0.7441 0.0000 0.0000 61. (0.00027) RY*( 5) C 3 s( 95.44%)p 0.00( 0.04%)d 0.05( 4.53%) -0.0000 0.0018 0.9705 0.1122 0.0140 -0.0000 0.0115 0.0056 0.0000 0.0000 0.0988 0.0000 0.0000 0.1883 0.0039 62. (0.00008) RY*( 6) C 3 s( 3.03%)p 0.23( 0.71%)d31.73( 96.26%) 63. (0.00004) RY*( 7) C 3 s( 72.69%)p 0.00( 0.13%)d 0.37( 27.18%) 64. (0.00004) RY*( 8) C 3 s( 2.45%)p 2.53( 6.18%)d37.34( 91.37%) 65. (0.00002) RY*( 9) C 3 s( 0.00%)p 1.00( 2.81%)d34.65( 97.19%) 66. (0.00001) RY*(10) C 3 s( 26.18%)p 0.00( 0.06%)d 2.82( 73.76%) 67. (0.00423) RY*( 1) C 4 s( 0.02%)p99.99( 92.05%)d99.99( 7.93%) -0.0000 0.0140 -0.0042 0.0012 0.0191 0.8408 -0.0156 -0.4614 0.0000 0.0000 -0.2427 0.0000 0.0000 0.1401 -0.0274 68. (0.00233) RY*( 2) C 4 s( 0.13%)p99.99( 97.31%)d19.76( 2.56%) -0.0000 0.0057 0.0344 -0.0090 -0.0161 0.4861 -0.0283 0.8578 0.0000 0.0000 -0.0346 0.0000 0.0000 -0.1555 -0.0136 69. (0.00088) RY*( 3) C 4 s( 0.00%)p 1.00( 70.29%)d 0.42( 29.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 0.8382 0.0000 0.3696 0.4007 0.0000 0.0000 70. (0.00043) RY*( 4) C 4 s( 0.00%)p 1.00( 26.57%)d 2.76( 73.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0042 -0.5155 0.0000 0.2977 0.8035 0.0000 0.0000 71. (0.00025) RY*( 5) C 4 s( 94.00%)p 0.00( 0.39%)d 0.06( 5.61%) -0.0000 0.0008 0.9565 0.1585 0.0118 -0.0570 -0.0106 0.0207 0.0000 0.0000 -0.1581 0.0000 0.0000 0.1701 0.0467 72. (0.00009) RY*( 6) C 4 s( 2.48%)p 0.89( 2.20%)d38.42( 95.32%) 73. (0.00004) RY*( 7) C 4 s( 75.84%)p 0.00( 0.24%)d 0.32( 23.92%) 74. (0.00002) RY*( 8) C 4 s( 5.68%)p 1.38( 7.82%)d15.22( 86.50%) 75. (0.00002) RY*( 9) C 4 s( 0.00%)p 1.00( 3.18%)d30.46( 96.82%) 76. (0.00001) RY*(10) C 4 s( 21.91%)p 0.00( 0.07%)d 3.56( 78.02%) 77. (0.00572) RY*( 1) C 5 s( 0.00%)p 1.00( 96.90%)d 0.03( 3.10%) -0.0000 -0.0001 0.0033 0.0005 0.0179 -0.9839 0.0006 0.0240 -0.0000 -0.0000 -0.1759 -0.0000 -0.0000 0.0056 0.0007 78. (0.00541) RY*( 2) C 5 s( 1.53%)p60.29( 92.42%)d 3.94( 6.05%) -0.0000 -0.0085 0.1214 0.0229 -0.0005 0.0245 0.0196 0.9608 0.0000 0.0000 0.0044 0.0000 0.0000 0.2442 0.0282 79. (0.00223) RY*( 3) C 5 s( 0.00%)p 1.00( 35.40%)d 1.82( 64.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0275 -0.5943 0.0000 -0.0047 0.8037 0.0000 0.0000 80. (0.00046) RY*( 4) C 5 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0130 0.0000 0.9999 -0.0038 0.0000 0.0000 81. (0.00022) RY*( 5) C 5 s( 98.17%)p 0.01( 1.21%)d 0.01( 0.61%) 0.0000 0.0026 0.9906 -0.0223 -0.0004 0.0017 -0.0110 -0.1096 0.0000 0.0000 -0.0078 0.0000 0.0000 -0.0633 0.0455 82. (0.00013) RY*( 6) C 5 s( 0.01%)p 1.00( 3.15%)d30.75( 96.84%) 0.0000 0.0000 0.0082 -0.0040 0.0267 -0.1754 0.0001 -0.0030 0.0000 0.0000 0.9841 0.0000 0.0000 0.0081 -0.0006 83. (0.00005) RY*( 7) C 5 s( 57.80%)p 0.01( 0.75%)d 0.72( 41.45%) 84. (0.00005) RY*( 8) C 5 s( 3.91%)p 1.44( 5.63%)d23.14( 90.46%) 85. (0.00003) RY*( 9) C 5 s( 0.00%)p 1.00( 64.61%)d 0.55( 35.39%) 86. (0.00000) RY*(10) C 5 s( 38.62%)p 0.00( 0.01%)d 1.59( 61.38%) 87. (0.00421) RY*( 1) C 6 s( 0.02%)p99.99( 92.00%)d99.99( 7.97%) -0.0000 0.0141 -0.0053 0.0006 -0.0190 -0.8344 -0.0153 -0.4725 -0.0000 -0.0000 0.2429 -0.0000 -0.0000 0.1414 -0.0272 88. (0.00231) RY*( 2) C 6 s( 0.10%)p99.99( 97.40%)d25.59( 2.51%) 0.0000 0.0059 0.0293 -0.0094 0.0165 -0.4971 -0.0283 0.8519 0.0000 0.0000 0.0372 0.0000 0.0000 -0.1534 -0.0127 89. (0.00091) RY*( 3) C 6 s( 0.00%)p 1.00( 70.15%)d 0.43( 29.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0185 0.8373 0.0000 -0.3627 0.4087 0.0000 0.0000 90. (0.00039) RY*( 4) C 6 s( 0.00%)p 1.00( 26.87%)d 2.72( 73.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 -0.5183 0.0000 -0.2899 0.8045 0.0000 0.0000 91. (0.00024) RY*( 5) C 6 s( 94.70%)p 0.00( 0.34%)d 0.05( 4.95%) -0.0000 0.0010 0.9576 0.1732 -0.0121 0.0532 -0.0092 0.0192 0.0000 0.0000 0.1628 0.0000 0.0000 0.1413 0.0554 92. (0.00009) RY*( 6) C 6 s( 2.43%)p 0.89( 2.16%)d39.19( 95.41%) 93. (0.00004) RY*( 7) C 6 s( 78.18%)p 0.00( 0.23%)d 0.28( 21.59%) 94. (0.00002) RY*( 8) C 6 s( 5.12%)p 1.54( 7.88%)d17.00( 87.00%) 95. (0.00002) RY*( 9) C 6 s( 0.00%)p 1.00( 3.02%)d32.06( 96.98%) 96. (0.00001) RY*(10) C 6 s( 19.50%)p 0.00( 0.07%)d 4.13( 80.43%) 97. (0.00107) RY*( 1) H 7 s(100.00%) -0.0016 1.0000 98. (0.00215) RY*( 1) C 8 s( 0.00%)p 1.00( 92.76%)d 0.08( 7.24%) 0.0000 -0.0000 0.0003 -0.0001 -0.0103 0.9631 0.0000 0.0004 0.0000 0.0000 -0.2691 0.0000 0.0000 -0.0003 -0.0002 99. (0.00114) RY*( 2) C 8 s( 0.00%)p 1.00( 90.73%)d 0.10( 9.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0366 0.9518 0.0000 0.0004 -0.3044 0.0000 0.0000 100. (0.00032) RY*( 3) C 8 s( 20.34%)p 3.90( 79.31%)d 0.02( 0.35%) -0.0000 -0.0130 0.4491 -0.0387 0.0001 -0.0006 -0.0371 0.8898 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0592 -0.0051 101. (0.00004) RY*( 4) C 8 s( 64.99%)p 0.23( 14.94%)d 0.31( 20.07%) 102. (0.00002) RY*( 5) C 8 s( 4.35%)p 0.19( 0.83%)d21.79( 94.81%) 103. (0.00000) RY*( 6) C 8 s( 0.01%)p 1.00( 7.31%)d12.67( 92.68%) 104. (0.00001) RY*( 7) C 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 105. (0.00000) RY*( 8) C 8 s( 0.00%)p 1.00( 9.28%)d 9.78( 90.72%) 106. (0.00000) RY*( 9) C 8 s( 92.96%)p 0.01( 1.31%)d 0.06( 5.73%) 107. (0.00000) RY*(10) C 8 s( 17.43%)p 0.21( 3.63%)d 4.53( 78.94%) 108. (0.00069) RY*( 1) H 9 s(100.00%) -0.0006 1.0000 109. (0.00068) RY*( 1) H 10 s(100.00%) -0.0006 1.0000 110. (0.00109) RY*( 1) H 11 s(100.00%) -0.0017 1.0000 111. (0.00194) RY*( 1) H 12 s(100.00%) -0.0030 1.0000 112. (0.01310) RY*( 1) N 13 s( 3.42%)p27.99( 95.83%)d 0.22( 0.74%) -0.0000 0.0348 0.1790 0.0316 -0.0550 0.9153 -0.0297 0.3416 0.0000 0.0000 -0.0610 0.0000 0.0000 -0.0610 0.0002 113. (0.00573) RY*( 2) N 13 s( 0.34%)p99.99( 49.91%)d99.99( 49.75%) 0.0000 0.0358 0.0161 0.0433 0.0010 -0.2784 -0.0207 0.6489 0.0000 0.0000 0.2241 0.0000 0.0000 -0.6682 0.0280 114. (0.00366) RY*( 3) N 13 s( 0.00%)p 1.00( 9.75%)d 9.25( 90.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 -0.3123 0.0000 0.9272 0.2070 0.0000 0.0000 115. (0.00300) RY*( 4) N 13 s( 8.96%)p 3.90( 34.96%)d 6.26( 56.08%) -0.0000 0.0258 0.2781 0.1076 -0.0306 -0.2686 -0.0017 0.5259 0.0000 0.0000 -0.6013 0.0000 0.0000 0.4311 -0.1153 116. (0.00207) RY*( 5) N 13 s( 0.00%)p 1.00( 15.82%)d 5.32( 84.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 0.3977 0.0000 -0.0703 0.9148 0.0000 0.0000 117. (0.00118) RY*( 6) N 13 s( 2.67%)p 3.14( 8.39%)d33.35( 88.95%) 0.0000 0.0118 0.1299 0.0982 0.0205 -0.0463 0.0123 0.2849 0.0000 0.0000 0.7583 0.0000 0.0000 0.5575 -0.0607 118. (0.00019) RY*( 7) N 13 s( 77.20%)p 0.04( 3.42%)d 0.25( 19.38%) 0.0000 0.0025 0.7946 -0.3751 -0.0196 -0.0874 -0.0360 -0.1577 0.0000 0.0000 0.0619 0.0000 0.0000 -0.0820 0.4281 119. (0.00014) RY*( 8) N 13 s( 0.00%)p 1.00( 74.46%)d 0.34( 25.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0218 0.8626 0.0000 0.3679 -0.3465 0.0000 0.0000 120. (0.00009) RY*( 9) N 13 s( 67.85%)p 0.11( 7.65%)d 0.36( 24.51%) 121. (0.00001) RY*(10) N 13 s( 39.66%)p 0.00( 0.00%)d 1.52( 60.34%) 122. (0.00234) RY*( 1) O 14 s( 0.94%)p99.99( 94.22%)d 5.17( 4.85%) 0.0000 -0.0021 0.0650 0.0718 -0.0003 -0.4903 -0.0018 0.8377 0.0000 0.0000 -0.0686 0.0000 0.0000 0.2078 0.0239 123. (0.00218) RY*( 2) O 14 s( 0.00%)p 1.00( 89.45%)d 0.12( 10.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 0.9457 0.0000 -0.2775 -0.1688 0.0000 0.0000 124. (0.00060) RY*( 3) O 14 s( 64.19%)p 0.41( 26.24%)d 0.15( 9.57%) 0.0000 0.0084 0.7175 0.3564 0.0298 0.4692 0.0108 0.2032 0.0000 0.0000 0.3045 0.0000 0.0000 0.0363 0.0409 125. (0.00005) RY*( 4) O 14 s( 8.04%)p 6.87( 55.23%)d 4.57( 36.72%) 126. (0.00005) RY*( 5) O 14 s( 0.00%)p 1.00( 3.30%)d29.27( 96.70%) 127. (0.00001) RY*( 6) O 14 s( 30.30%)p 0.54( 16.40%)d 1.76( 53.30%) 128. (0.00002) RY*( 7) O 14 s( 83.84%)p 0.03( 2.69%)d 0.16( 13.47%) 129. (0.00001) RY*( 8) O 14 s( 0.26%)p16.75( 4.36%)d99.99( 95.38%) 130. (0.00000) RY*( 9) O 14 s( 0.00%)p 1.00( 7.40%)d12.51( 92.60%) 131. (0.00000) RY*(10) O 14 s( 12.28%)p 0.10( 1.24%)d 7.04( 86.48%) 132. (0.00143) RY*( 1) O 15 s( 66.90%)p 0.44( 29.66%)d 0.05( 3.43%) 0.0000 0.0062 0.8050 0.1449 -0.0326 0.4279 0.0176 -0.3350 0.0000 0.0000 -0.1820 0.0000 0.0000 0.0310 -0.0163 133. (0.00085) RY*( 2) O 15 s( 0.63%)p99.99( 94.90%)d 7.07( 4.47%) -0.0000 -0.0017 -0.0548 0.0576 0.0055 -0.5312 -0.0041 -0.8166 -0.0000 -0.0000 0.0878 -0.0000 -0.0000 0.1920 0.0123 134. (0.00076) RY*( 3) O 15 s( 0.00%)p 1.00( 90.51%)d 0.10( 9.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0047 0.9514 0.0000 -0.2691 0.1498 0.0000 0.0000 135. (0.00003) RY*( 4) O 15 s( 6.61%)p 5.90( 39.01%)d 8.22( 54.38%) 136. (0.00002) RY*( 5) O 15 s( 0.00%)p 1.00( 4.04%)d23.78( 95.96%) 137. (0.00000) RY*( 6) O 15 s( 99.34%)p 0.00( 0.45%)d 0.00( 0.21%) 138. (0.00000) RY*( 7) O 15 s( 0.00%)p 1.00( 5.51%)d17.15( 94.49%) 139. (0.00000) RY*( 8) O 15 s( 26.04%)p 1.16( 30.20%)d 1.68( 43.76%) 140. (0.00001) RY*( 9) O 15 s( 0.26%)p23.28( 6.07%)d99.99( 93.67%) 141. (0.00000) RY*(10) O 15 s( 0.05%)p 1.04( 0.06%)d99.99( 99.89%) 142. (0.00226) RY*( 1) H 16 s(100.00%) -0.0035 1.0000 143. (0.01836) BD*( 1) C 1 - C 2 ( 50.63%) 0.7116* C 1 s( 34.31%)p 1.91( 65.64%)d 0.00( 0.05%) 0.0000 0.5857 -0.0067 0.0015 -0.6889 0.0037 -0.4257 -0.0264 0.0000 0.0000 0.0158 0.0000 0.0000 0.0090 -0.0127 ( 49.37%) -0.7026* C 2 s( 37.67%)p 1.65( 62.29%)d 0.00( 0.04%) -0.0002 0.6137 -0.0005 0.0013 0.7058 0.0127 0.3526 -0.0151 0.0000 0.0000 0.0137 0.0000 0.0000 0.0091 -0.0104 144. (0.01248) BD*( 1) C 1 - C 6 ( 49.71%) 0.7051* C 1 s( 35.38%)p 1.83( 64.58%)d 0.00( 0.04%) -0.0002 0.5948 -0.0082 0.0003 0.0092 0.0317 0.8028 0.0150 -0.0000 -0.0000 -0.0032 -0.0000 -0.0000 -0.0150 -0.0107 ( 50.29%) -0.7091* C 6 s( 34.62%)p 1.89( 65.34%)d 0.00( 0.04%) -0.0000 0.5884 -0.0072 0.0006 0.0180 0.0317 -0.8073 -0.0156 -0.0000 -0.0000 0.0028 -0.0000 -0.0000 -0.0160 -0.0109 145. (0.25953) BD*( 2) C 1 - C 6 ( 52.90%) 0.7274* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0168 0.0000 -0.0070 0.0208 0.0000 0.0000 ( 47.10%) -0.6863* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0166 0.0000 -0.0075 -0.0179 0.0000 0.0000 146. (0.01319) BD*( 1) C 1 - H 16 ( 37.34%) 0.6111* C 1 s( 30.26%)p 2.30( 69.68%)d 0.00( 0.05%) 0.0002 -0.5500 -0.0114 0.0015 -0.7240 0.0099 0.4154 -0.0027 -0.0000 -0.0000 0.0175 -0.0000 -0.0000 -0.0089 0.0122 ( 62.66%) -0.7916* H 16 s(100.00%) -1.0000 -0.0035 147. (0.01890) BD*( 1) C 2 - C 3 ( 49.52%) 0.7037* C 2 s( 37.79%)p 1.64( 62.17%)d 0.00( 0.04%) 0.0003 -0.6148 0.0002 -0.0011 0.7079 0.0123 -0.3467 0.0129 -0.0000 -0.0000 0.0134 -0.0000 -0.0000 -0.0096 0.0108 ( 50.48%) -0.7105* C 3 s( 34.35%)p 1.91( 65.60%)d 0.00( 0.05%) -0.0000 -0.5861 0.0060 -0.0015 -0.6874 0.0035 0.4275 0.0257 -0.0000 -0.0000 0.0158 -0.0000 -0.0000 -0.0086 0.0127 148. (0.08238) BD*( 1) C 2 - N 13 ( 62.49%) 0.7905* C 2 s( 24.44%)p 3.09( 75.44%)d 0.00( 0.12%) -0.0001 0.4943 -0.0075 -0.0040 0.0039 0.0053 -0.8684 -0.0115 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0306 -0.0168 ( 37.51%) -0.6124* N 13 s( 39.43%)p 1.54( 60.53%)d 0.00( 0.05%) 0.0001 0.6272 0.0294 -0.0023 0.0156 0.0054 0.7773 -0.0276 0.0000 0.0000 -0.0026 0.0000 0.0000 -0.0200 -0.0066 149. (0.74135) BD*( 2) C 2 - N 13 ( 54.33%) 0.7371* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0101 0.0000 -0.0005 -0.0149 0.0000 0.0000 ( 45.67%) -0.6758* N 13 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0148 0.0000 -0.0099 0.0155 0.0000 0.0000 150. (0.01226) BD*( 1) C 3 - C 4 ( 49.58%) 0.7042* C 3 s( 35.63%)p 1.81( 64.34%)d 0.00( 0.03%) 0.0002 -0.5968 0.0080 -0.0004 0.0102 0.0311 -0.8013 -0.0147 -0.0000 -0.0000 -0.0030 -0.0000 -0.0000 0.0148 0.0108 ( 50.42%) -0.7100* C 4 s( 34.57%)p 1.89( 65.39%)d 0.00( 0.04%) -0.0000 -0.5879 0.0079 -0.0004 0.0186 0.0315 0.8077 0.0159 -0.0000 -0.0000 0.0027 -0.0000 -0.0000 0.0160 0.0108 151. (0.26733) BD*( 2) C 3 - C 4 ( 52.24%) 0.7228* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0173 0.0000 0.0066 0.0200 0.0000 0.0000 ( 47.76%) -0.6911* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0158 0.0000 0.0072 -0.0180 0.0000 0.0000 152. (0.01294) BD*( 1) C 3 - H 12 ( 37.79%) 0.6147* C 3 s( 29.97%)p 2.33( 69.98%)d 0.00( 0.05%) -0.0002 0.5473 0.0110 -0.0016 -0.7253 0.0078 -0.4166 0.0045 -0.0000 -0.0000 0.0178 -0.0000 -0.0000 0.0089 -0.0123 ( 62.21%) -0.7887* H 12 s(100.00%) 1.0000 0.0030 153. (0.01918) BD*( 1) C 4 - C 5 ( 50.65%) 0.7117* C 4 s( 35.26%)p 1.83( 64.70%)d 0.00( 0.05%) 0.0000 0.5938 -0.0041 0.0020 0.6880 -0.0015 0.4159 0.0260 0.0000 0.0000 0.0144 0.0000 0.0000 0.0101 -0.0126 ( 49.35%) -0.7025* C 5 s( 34.48%)p 1.90( 65.47%)d 0.00( 0.05%) -0.0001 0.5872 -0.0037 0.0005 -0.7070 -0.0158 -0.3930 0.0122 0.0000 0.0000 0.0164 0.0000 0.0000 0.0069 -0.0120 154. (0.01160) BD*( 1) C 4 - H 11 ( 38.98%) 0.6243* C 4 s( 30.12%)p 2.32( 69.83%)d 0.00( 0.06%) -0.0004 0.5487 0.0098 -0.0018 -0.7247 0.0048 0.4160 -0.0058 -0.0000 -0.0000 -0.0177 -0.0000 -0.0000 0.0097 -0.0124 ( 61.02%) -0.7812* H 11 s(100.00%) 1.0000 0.0017 155. (0.01923) BD*( 1) C 5 - C 6 ( 49.25%) 0.7018* C 5 s( 34.57%)p 1.89( 65.39%)d 0.00( 0.05%) 0.0001 -0.5879 0.0034 -0.0005 -0.7065 -0.0157 0.3928 -0.0124 -0.0000 -0.0000 0.0163 -0.0000 -0.0000 -0.0068 0.0120 ( 50.75%) -0.7124* C 6 s( 35.16%)p 1.84( 64.79%)d 0.00( 0.05%) -0.0000 -0.5929 0.0045 -0.0019 0.6884 -0.0011 -0.4163 -0.0262 -0.0000 -0.0000 0.0145 -0.0000 -0.0000 -0.0102 0.0126 156. (0.01324) BD*( 1) C 5 - C 8 ( 46.87%) 0.6846* C 5 s( 30.91%)p 2.23( 69.07%)d 0.00( 0.02%) 0.0001 -0.5559 -0.0063 0.0010 0.0004 -0.0001 -0.8310 0.0094 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0123 0.0089 ( 53.13%) -0.7289* C 8 s( 34.56%)p 1.89( 65.40%)d 0.00( 0.04%) -0.0003 -0.5879 0.0010 -0.0016 0.0002 -0.0000 0.8083 0.0257 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0166 0.0117 157. (0.43439) BD*( 2) C 5 - C 8 ( 61.31%) 0.7830* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0223 0.0000 -0.0003 0.0176 0.0000 0.0000 ( 38.69%) -0.6220* C 8 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0418 0.0000 -0.0001 -0.0108 0.0000 0.0000 158. (0.01157) BD*( 1) C 6 - H 7 ( 38.97%) 0.6243* C 6 s( 30.16%)p 2.31( 69.79%)d 0.00( 0.06%) 0.0004 -0.5491 -0.0095 0.0019 -0.7243 0.0043 -0.4162 0.0061 -0.0000 -0.0000 -0.0177 -0.0000 -0.0000 -0.0096 0.0123 ( 61.03%) -0.7812* H 7 s(100.00%) -1.0000 -0.0016 159. (0.00209) BD*( 1) C 8 - H 9 ( 40.80%) 0.6388* C 8 s( 32.66%)p 2.06( 67.27%)d 0.00( 0.07%) 0.0001 -0.5715 -0.0001 0.0006 0.7068 0.0128 -0.4150 -0.0263 -0.0000 -0.0000 0.0189 -0.0000 -0.0000 -0.0111 0.0134 ( 59.20%) -0.7694* H 9 s(100.00%) -1.0000 -0.0006 160. (0.00206) BD*( 1) C 8 - H 10 ( 40.77%) 0.6385* C 8 s( 32.70%)p 2.06( 67.23%)d 0.00( 0.07%) 0.0001 -0.5718 -0.0002 0.0006 -0.7067 -0.0128 -0.4149 -0.0261 -0.0000 -0.0000 -0.0189 -0.0000 -0.0000 -0.0111 0.0134 ( 59.23%) -0.7696* H 10 s(100.00%) -1.0000 -0.0006 161. (0.03206) BD*( 1) N 13 - O 14 ( 52.46%) 0.7243* N 13 s( 31.97%)p 2.12( 67.89%)d 0.00( 0.14%) -0.0001 -0.5636 0.0456 -0.0013 0.6929 0.0453 0.4403 0.0539 0.0000 0.0000 -0.0283 0.0000 0.0000 -0.0172 0.0161 ( 47.54%) -0.6895* O 14 s( 24.97%)p 3.00( 74.89%)d 0.01( 0.14%) -0.0000 -0.4980 0.0409 -0.0019 -0.7535 0.0207 -0.4250 0.0079 0.0000 0.0000 -0.0290 0.0000 0.0000 -0.0166 0.0173 162. (0.09830) BD*( 1) N 13 - O 15 ( 45.53%) 0.6748* N 13 s( 28.50%)p 2.51( 71.42%)d 0.00( 0.08%) 0.0001 -0.5338 -0.0038 -0.0030 -0.7175 -0.0139 0.4459 0.0191 -0.0000 -0.0000 0.0228 -0.0000 -0.0000 -0.0114 0.0109 ( 54.47%) -0.7380* O 15 s( 10.85%)p 8.20( 88.99%)d 0.01( 0.16%) -0.0000 -0.3266 0.0428 -0.0027 0.8079 0.0171 -0.4867 -0.0059 -0.0000 -0.0000 0.0308 -0.0000 -0.0000 -0.0164 0.0189 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 210.0 90.0 213.4 3.4 90.0 25.2 4.8 2. BD ( 1) C 1 - C 6 90.0 90.0 90.0 87.1 2.9 90.0 273.5 3.5 3. BD ( 2) C 1 - C 6 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 5. BD ( 1) C 2 - C 3 90.0 150.0 90.0 155.1 5.1 90.0 326.5 3.5 6. BD ( 1) C 2 - N 13 90.0 270.0 -- -- -- 90.0 88.4 1.6 7. BD ( 2) C 2 - N 13 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 90.0 90.0 92.9 2.9 90.0 266.5 3.5 9. BD ( 2) C 3 - C 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - C 5 90.0 30.0 90.0 32.8 2.8 90.0 207.8 2.2 13. BD ( 1) C 5 - C 6 90.0 330.0 90.0 332.2 2.2 90.0 147.2 2.8 15. BD ( 2) C 5 - C 8 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 17. BD ( 1) C 8 - H 9 90.0 150.0 90.0 148.5 1.5 -- -- -- 18. BD ( 1) C 8 - H 10 90.0 30.0 90.0 31.5 1.5 -- -- -- 19. BD ( 1) N 13 - O 14 90.0 210.0 90.0 213.8 3.8 -- -- -- 20. BD ( 1) N 13 - O 15 90.0 330.0 90.0 327.6 2.4 -- -- -- 31. LP ( 1) O 14 -- -- 90.0 217.6 -- -- -- -- 32. LP ( 2) O 14 -- -- 90.0 121.4 -- -- -- -- 33. LP ( 3) O 14 -- -- 0.0 0.0 -- -- -- -- 35. LP ( 2) O 15 -- -- 90.0 58.5 -- -- -- -- 36. LP ( 3) O 15 -- -- 0.0 0.0 -- -- -- -- 145. BD*( 2) C 1 - C 6 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 149. BD*( 2) C 2 - N 13 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 151. BD*( 2) C 3 - C 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 157. BD*( 2) C 5 - C 8 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 57. RY*( 1) C 3 0.68 1.88 0.032 1. BD ( 1) C 1 - C 2 / 87. RY*( 1) C 6 0.71 1.96 0.034 1. BD ( 1) C 1 - C 2 / 88. RY*( 2) C 6 1.27 1.43 0.038 1. BD ( 1) C 1 - C 2 /112. RY*( 1) N 13 0.68 1.77 0.031 1. BD ( 1) C 1 - C 2 /115. RY*( 4) N 13 0.56 2.57 0.034 1. BD ( 1) C 1 - C 2 /144. BD*( 1) C 1 - C 6 1.85 1.23 0.043 1. BD ( 1) C 1 - C 2 /146. BD*( 1) C 1 - H 16 1.13 1.15 0.032 1. BD ( 1) C 1 - C 2 /147. BD*( 1) C 2 - C 3 3.07 1.22 0.055 1. BD ( 1) C 1 - C 2 /152. BD*( 1) C 3 - H 12 1.96 1.14 0.042 1. BD ( 1) C 1 - C 2 /158. BD*( 1) C 6 - H 7 2.00 1.14 0.043 1. BD ( 1) C 1 - C 2 /161. BD*( 1) N 13 - O 14 1.67 1.10 0.038 2. BD ( 1) C 1 - C 6 / 47. RY*( 1) C 2 0.51 1.76 0.027 2. BD ( 1) C 1 - C 6 / 48. RY*( 2) C 2 1.73 1.82 0.050 2. BD ( 1) C 1 - C 6 / 77. RY*( 1) C 5 1.73 1.79 0.050 2. BD ( 1) C 1 - C 6 / 78. RY*( 2) C 5 0.88 1.94 0.037 2. BD ( 1) C 1 - C 6 /143. BD*( 1) C 1 - C 2 2.21 1.21 0.046 2. BD ( 1) C 1 - C 6 /146. BD*( 1) C 1 - H 16 1.01 1.14 0.030 2. BD ( 1) C 1 - C 6 /148. BD*( 1) C 2 - N 13 4.30 0.95 0.058 2. BD ( 1) C 1 - C 6 /155. BD*( 1) C 5 - C 6 2.27 1.22 0.047 2. BD ( 1) C 1 - C 6 /156. BD*( 1) C 5 - C 8 3.04 1.08 0.051 2. BD ( 1) C 1 - C 6 /158. BD*( 1) C 6 - H 7 0.92 1.12 0.029 3. BD ( 2) C 1 - C 6 / 49. RY*( 3) C 2 0.78 1.08 0.027 3. BD ( 2) C 1 - C 6 / 79. RY*( 3) C 5 0.64 1.69 0.031 3. BD ( 2) C 1 - C 6 /149. BD*( 2) C 2 - N 13 22.35 0.17 0.063 3. BD ( 2) C 1 - C 6 /157. BD*( 2) C 5 - C 8 24.10 0.25 0.074 4. BD ( 1) C 1 - H 16 / 48. RY*( 2) C 2 1.31 1.68 0.042 4. BD ( 1) C 1 - H 16 / 87. RY*( 1) C 6 0.91 1.79 0.036 4. BD ( 1) C 1 - H 16 /143. BD*( 1) C 1 - C 2 0.73 1.06 0.025 4. BD ( 1) C 1 - H 16 /144. BD*( 1) C 1 - C 6 0.67 1.07 0.024 4. BD ( 1) C 1 - H 16 /147. BD*( 1) C 2 - C 3 3.76 1.06 0.056 4. BD ( 1) C 1 - H 16 /148. BD*( 1) C 2 - N 13 0.53 0.80 0.019 4. BD ( 1) C 1 - H 16 /155. BD*( 1) C 5 - C 6 3.31 1.07 0.053 5. BD ( 1) C 2 - C 3 / 37. RY*( 1) C 1 0.65 1.89 0.031 5. BD ( 1) C 2 - C 3 / 67. RY*( 1) C 4 0.73 1.96 0.034 5. BD ( 1) C 2 - C 3 / 68. RY*( 2) C 4 1.26 1.44 0.038 5. BD ( 1) C 2 - C 3 /112. RY*( 1) N 13 1.43 1.78 0.045 5. BD ( 1) C 2 - C 3 /143. BD*( 1) C 1 - C 2 3.10 1.23 0.055 5. BD ( 1) C 2 - C 3 /146. BD*( 1) C 1 - H 16 1.85 1.16 0.041 5. BD ( 1) C 2 - C 3 /150. BD*( 1) C 3 - C 4 1.95 1.23 0.044 5. BD ( 1) C 2 - C 3 /152. BD*( 1) C 3 - H 12 1.11 1.15 0.032 5. BD ( 1) C 2 - C 3 /154. BD*( 1) C 4 - H 11 1.98 1.14 0.043 5. BD ( 1) C 2 - C 3 /162. BD*( 1) N 13 - O 15 1.87 0.85 0.036 6. BD ( 1) C 2 - N 13 / 37. RY*( 1) C 1 0.67 1.95 0.032 6. BD ( 1) C 2 - N 13 / 57. RY*( 1) C 3 0.61 1.95 0.031 6. BD ( 1) C 2 - N 13 /122. RY*( 1) O 14 1.30 1.86 0.044 6. BD ( 1) C 2 - N 13 /133. RY*( 2) O 15 0.59 1.86 0.029 6. BD ( 1) C 2 - N 13 /144. BD*( 1) C 1 - C 6 1.33 1.29 0.037 6. BD ( 1) C 2 - N 13 /150. BD*( 1) C 3 - C 4 1.32 1.29 0.037 6. BD ( 1) C 2 - N 13 /162. BD*( 1) N 13 - O 15 1.21 0.91 0.030 7. BD ( 2) C 2 - N 13 / 39. RY*( 3) C 1 1.05 1.50 0.039 7. BD ( 2) C 2 - N 13 / 59. RY*( 3) C 3 1.07 1.47 0.039 7. BD ( 2) C 2 - N 13 /123. RY*( 2) O 14 1.90 1.36 0.050 7. BD ( 2) C 2 - N 13 /134. RY*( 3) O 15 0.63 1.36 0.029 7. BD ( 2) C 2 - N 13 /145. BD*( 2) C 1 - C 6 16.31 0.32 0.066 7. BD ( 2) C 2 - N 13 /149. BD*( 2) C 2 - N 13 17.33 0.22 0.061 7. BD ( 2) C 2 - N 13 /151. BD*( 2) C 3 - C 4 16.39 0.32 0.066 8. BD ( 1) C 3 - C 4 / 47. RY*( 1) C 2 2.30 1.76 0.057 8. BD ( 1) C 3 - C 4 / 77. RY*( 1) C 5 1.85 1.79 0.052 8. BD ( 1) C 3 - C 4 / 78. RY*( 2) C 5 0.77 1.94 0.035 8. BD ( 1) C 3 - C 4 /147. BD*( 1) C 2 - C 3 2.36 1.21 0.048 8. BD ( 1) C 3 - C 4 /148. BD*( 1) C 2 - N 13 4.42 0.95 0.059 8. BD ( 1) C 3 - C 4 /152. BD*( 1) C 3 - H 12 1.04 1.13 0.031 8. BD ( 1) C 3 - C 4 /153. BD*( 1) C 4 - C 5 2.27 1.22 0.047 8. BD ( 1) C 3 - C 4 /154. BD*( 1) C 4 - H 11 0.91 1.12 0.029 8. BD ( 1) C 3 - C 4 /156. BD*( 1) C 5 - C 8 3.00 1.09 0.051 9. BD ( 2) C 3 - C 4 / 49. RY*( 3) C 2 0.90 1.08 0.029 9. BD ( 2) C 3 - C 4 / 79. RY*( 3) C 5 0.62 1.70 0.031 9. BD ( 2) C 3 - C 4 /149. BD*( 2) C 2 - N 13 22.38 0.17 0.064 9. BD ( 2) C 3 - C 4 /157. BD*( 2) C 5 - C 8 23.36 0.25 0.073 10. BD ( 1) C 3 - H 12 / 48. RY*( 2) C 2 1.34 1.68 0.043 10. BD ( 1) C 3 - H 12 / 67. RY*( 1) C 4 0.95 1.80 0.037 10. BD ( 1) C 3 - H 12 /143. BD*( 1) C 1 - C 2 3.70 1.07 0.056 10. BD ( 1) C 3 - H 12 /147. BD*( 1) C 2 - C 3 0.68 1.06 0.024 10. BD ( 1) C 3 - H 12 /150. BD*( 1) C 3 - C 4 0.68 1.07 0.024 10. BD ( 1) C 3 - H 12 /153. BD*( 1) C 4 - C 5 3.23 1.08 0.053 11. BD ( 1) C 4 - C 5 / 58. RY*( 2) C 3 2.03 1.45 0.049 11. BD ( 1) C 4 - C 5 / 88. RY*( 2) C 6 0.61 1.43 0.026 11. BD ( 1) C 4 - C 5 / 98. RY*( 1) C 8 0.68 1.78 0.031 11. BD ( 1) C 4 - C 5 /150. BD*( 1) C 3 - C 4 2.08 1.22 0.045 11. BD ( 1) C 4 - C 5 /152. BD*( 1) C 3 - H 12 1.98 1.14 0.042 11. BD ( 1) C 4 - C 5 /154. BD*( 1) C 4 - H 11 1.06 1.13 0.031 11. BD ( 1) C 4 - C 5 /155. BD*( 1) C 5 - C 6 2.66 1.23 0.051 11. BD ( 1) C 4 - C 5 /156. BD*( 1) C 5 - C 8 1.43 1.09 0.035 11. BD ( 1) C 4 - C 5 /158. BD*( 1) C 6 - H 7 1.99 1.13 0.042 11. BD ( 1) C 4 - C 5 /160. BD*( 1) C 8 - H 10 0.62 1.15 0.024 12. BD ( 1) C 4 - H 11 / 57. RY*( 1) C 3 0.90 1.72 0.035 12. BD ( 1) C 4 - H 11 / 78. RY*( 2) C 5 1.55 1.79 0.047 12. BD ( 1) C 4 - H 11 /147. BD*( 1) C 2 - C 3 3.26 1.06 0.053 12. BD ( 1) C 4 - H 11 /150. BD*( 1) C 3 - C 4 0.63 1.07 0.023 12. BD ( 1) C 4 - H 11 /153. BD*( 1) C 4 - C 5 0.91 1.08 0.028 12. BD ( 1) C 4 - H 11 /155. BD*( 1) C 5 - C 6 3.75 1.08 0.057 13. BD ( 1) C 5 - C 6 / 38. RY*( 2) C 1 2.04 1.44 0.049 13. BD ( 1) C 5 - C 6 / 68. RY*( 2) C 4 0.62 1.42 0.027 13. BD ( 1) C 5 - C 6 / 98. RY*( 1) C 8 0.68 1.78 0.031 13. BD ( 1) C 5 - C 6 /144. BD*( 1) C 1 - C 6 2.05 1.22 0.045 13. BD ( 1) C 5 - C 6 /146. BD*( 1) C 1 - H 16 1.91 1.14 0.042 13. BD ( 1) C 5 - C 6 /153. BD*( 1) C 4 - C 5 2.66 1.23 0.051 13. BD ( 1) C 5 - C 6 /154. BD*( 1) C 4 - H 11 2.01 1.13 0.043 13. BD ( 1) C 5 - C 6 /156. BD*( 1) C 5 - C 8 1.45 1.09 0.036 13. BD ( 1) C 5 - C 6 /158. BD*( 1) C 6 - H 7 1.06 1.13 0.031 13. BD ( 1) C 5 - C 6 /159. BD*( 1) C 8 - H 9 0.63 1.15 0.024 14. BD ( 1) C 5 - C 8 / 67. RY*( 1) C 4 0.97 1.85 0.038 14. BD ( 1) C 5 - C 8 / 87. RY*( 1) C 6 0.98 1.86 0.038 14. BD ( 1) C 5 - C 8 /144. BD*( 1) C 1 - C 6 2.36 1.13 0.046 14. BD ( 1) C 5 - C 8 /150. BD*( 1) C 3 - C 4 2.38 1.13 0.046 14. BD ( 1) C 5 - C 8 /153. BD*( 1) C 4 - C 5 1.59 1.13 0.038 14. BD ( 1) C 5 - C 8 /155. BD*( 1) C 5 - C 6 1.60 1.13 0.038 15. BD ( 2) C 5 - C 8 / 69. RY*( 3) C 4 0.97 1.21 0.032 15. BD ( 2) C 5 - C 8 / 89. RY*( 3) C 6 0.96 1.22 0.032 15. BD ( 2) C 5 - C 8 /145. BD*( 2) C 1 - C 6 15.36 0.24 0.056 15. BD ( 2) C 5 - C 8 /151. BD*( 2) C 3 - C 4 15.81 0.24 0.056 15. BD ( 2) C 5 - C 8 /157. BD*( 2) C 5 - C 8 0.84 0.22 0.013 16. BD ( 1) C 6 - H 7 / 37. RY*( 1) C 1 0.93 1.72 0.036 16. BD ( 1) C 6 - H 7 / 78. RY*( 2) C 5 1.52 1.79 0.047 16. BD ( 1) C 6 - H 7 /143. BD*( 1) C 1 - C 2 3.24 1.06 0.052 16. BD ( 1) C 6 - H 7 /144. BD*( 1) C 1 - C 6 0.65 1.07 0.024 16. BD ( 1) C 6 - H 7 /153. BD*( 1) C 4 - C 5 3.78 1.07 0.057 16. BD ( 1) C 6 - H 7 /155. BD*( 1) C 5 - C 6 0.91 1.07 0.028 17. BD ( 1) C 8 - H 9 / 77. RY*( 1) C 5 1.42 1.63 0.043 17. BD ( 1) C 8 - H 9 /155. BD*( 1) C 5 - C 6 2.69 1.06 0.048 18. BD ( 1) C 8 - H 10 / 77. RY*( 1) C 5 1.49 1.63 0.044 18. BD ( 1) C 8 - H 10 /153. BD*( 1) C 4 - C 5 2.70 1.06 0.048 19. BD ( 1) N 13 - O 14 / 47. RY*( 1) C 2 1.71 2.10 0.054 19. BD ( 1) N 13 - O 14 /112. RY*( 1) N 13 0.98 2.10 0.041 19. BD ( 1) N 13 - O 14 /143. BD*( 1) C 1 - C 2 0.72 1.55 0.030 19. BD ( 1) N 13 - O 14 /162. BD*( 1) N 13 - O 15 0.60 1.17 0.024 20. BD ( 1) N 13 - O 15 / 47. RY*( 1) C 2 0.80 1.80 0.034 20. BD ( 1) N 13 - O 15 /122. RY*( 1) O 14 0.59 1.81 0.029 20. BD ( 1) N 13 - O 15 /147. BD*( 1) C 2 - C 3 1.41 1.24 0.037 20. BD ( 1) N 13 - O 15 /161. BD*( 1) N 13 - O 14 0.69 1.12 0.025 20. BD ( 1) N 13 - O 15 /162. BD*( 1) N 13 - O 15 0.67 0.86 0.022 21. CR ( 1) C 1 / 47. RY*( 1) C 2 2.21 11.15 0.140 21. CR ( 1) C 1 / 88. RY*( 2) C 6 1.41 10.81 0.110 21. CR ( 1) C 1 /142. RY*( 1) H 16 0.50 10.64 0.065 21. CR ( 1) C 1 /147. BD*( 1) C 2 - C 3 0.89 10.60 0.087 21. CR ( 1) C 1 /148. BD*( 1) C 2 - N 13 0.82 10.34 0.084 21. CR ( 1) C 1 /155. BD*( 1) C 5 - C 6 0.67 10.61 0.076 21. CR ( 1) C 1 /158. BD*( 1) C 6 - H 7 0.61 10.52 0.072 22. CR ( 1) C 2 / 38. RY*( 2) C 1 1.56 10.87 0.116 22. CR ( 1) C 2 / 58. RY*( 2) C 3 1.59 10.87 0.117 22. CR ( 1) C 2 /113. RY*( 2) N 13 0.51 11.73 0.069 22. CR ( 1) C 2 /143. BD*( 1) C 1 - C 2 0.61 10.64 0.072 22. CR ( 1) C 2 /144. BD*( 1) C 1 - C 6 0.57 10.64 0.070 22. CR ( 1) C 2 /146. BD*( 1) C 1 - H 16 0.64 10.57 0.073 22. CR ( 1) C 2 /147. BD*( 1) C 2 - C 3 0.60 10.64 0.072 22. CR ( 1) C 2 /148. BD*( 1) C 2 - N 13 1.18 10.38 0.101 22. CR ( 1) C 2 /150. BD*( 1) C 3 - C 4 0.57 10.64 0.070 22. CR ( 1) C 2 /152. BD*( 1) C 3 - H 12 0.65 10.56 0.074 23. CR ( 1) C 3 / 47. RY*( 1) C 2 0.87 11.15 0.088 23. CR ( 1) C 3 / 48. RY*( 2) C 2 1.53 11.22 0.117 23. CR ( 1) C 3 / 68. RY*( 2) C 4 1.44 10.81 0.112 23. CR ( 1) C 3 /143. BD*( 1) C 1 - C 2 0.85 10.60 0.085 23. CR ( 1) C 3 /148. BD*( 1) C 2 - N 13 0.87 10.35 0.086 23. CR ( 1) C 3 /153. BD*( 1) C 4 - C 5 0.67 10.61 0.075 23. CR ( 1) C 3 /154. BD*( 1) C 4 - H 11 0.61 10.52 0.072 24. CR ( 1) C 4 / 57. RY*( 1) C 3 0.74 11.25 0.081 24. CR ( 1) C 4 / 58. RY*( 2) C 3 0.97 10.82 0.091 24. CR ( 1) C 4 / 77. RY*( 1) C 5 1.90 11.17 0.130 24. CR ( 1) C 4 / 78. RY*( 2) C 5 0.60 11.32 0.074 24. CR ( 1) C 4 /147. BD*( 1) C 2 - C 3 0.73 10.59 0.079 24. CR ( 1) C 4 /152. BD*( 1) C 3 - H 12 0.59 10.51 0.071 24. CR ( 1) C 4 /155. BD*( 1) C 5 - C 6 0.84 10.60 0.084 24. CR ( 1) C 4 /156. BD*( 1) C 5 - C 8 0.75 10.47 0.079 25. CR ( 1) C 5 / 68. RY*( 2) C 4 1.25 10.81 0.104 25. CR ( 1) C 5 / 88. RY*( 2) C 6 1.27 10.81 0.105 25. CR ( 1) C 5 /100. RY*( 3) C 8 1.05 10.72 0.095 25. CR ( 1) C 5 /144. BD*( 1) C 1 - C 6 0.62 10.61 0.072 25. CR ( 1) C 5 /150. BD*( 1) C 3 - C 4 0.62 10.61 0.073 25. CR ( 1) C 5 /154. BD*( 1) C 4 - H 11 0.63 10.52 0.073 25. CR ( 1) C 5 /158. BD*( 1) C 6 - H 7 0.63 10.52 0.073 26. CR ( 1) C 6 / 37. RY*( 1) C 1 0.72 11.25 0.081 26. CR ( 1) C 6 / 38. RY*( 2) C 1 1.05 10.82 0.095 26. CR ( 1) C 6 / 77. RY*( 1) C 5 2.00 11.17 0.134 26. CR ( 1) C 6 /143. BD*( 1) C 1 - C 2 0.72 10.59 0.078 26. CR ( 1) C 6 /146. BD*( 1) C 1 - H 16 0.57 10.52 0.069 26. CR ( 1) C 6 /153. BD*( 1) C 4 - C 5 0.84 10.60 0.085 26. CR ( 1) C 6 /156. BD*( 1) C 5 - C 8 0.76 10.46 0.080 27. CR ( 1) C 8 / 78. RY*( 2) C 5 1.29 11.32 0.108 27. CR ( 1) C 8 /153. BD*( 1) C 4 - C 5 0.61 10.61 0.072 27. CR ( 1) C 8 /155. BD*( 1) C 5 - C 6 0.61 10.61 0.072 28. CR ( 1) N 13 / 48. RY*( 2) C 2 0.93 15.54 0.107 28. CR ( 1) N 13 /162. BD*( 1) N 13 - O 15 1.50 14.54 0.135 29. CR ( 1) O 14 /112. RY*( 1) N 13 3.83 20.03 0.248 29. CR ( 1) O 14 /148. BD*( 1) C 2 - N 13 0.89 19.23 0.119 31. LP ( 1) O 14 /112. RY*( 1) N 13 8.38 1.86 0.112 31. LP ( 1) O 14 /148. BD*( 1) C 2 - N 13 4.19 1.06 0.060 31. LP ( 1) O 14 /162. BD*( 1) N 13 - O 15 1.21 0.93 0.031 32. LP ( 2) O 14 /113. RY*( 2) N 13 2.10 1.89 0.058 32. LP ( 2) O 14 /115. RY*( 4) N 13 1.59 2.15 0.054 32. LP ( 2) O 14 /143. BD*( 1) C 1 - C 2 0.51 0.80 0.019 32. LP ( 2) O 14 /148. BD*( 1) C 2 - N 13 10.32 0.55 0.068 32. LP ( 2) O 14 /162. BD*( 1) N 13 - O 15 23.79 0.42 0.090 33. LP ( 3) O 14 /114. RY*( 3) N 13 3.36 2.09 0.086 33. LP ( 3) O 14 /123. RY*( 2) O 14 0.86 1.31 0.034 33. LP ( 3) O 14 /149. BD*( 2) C 2 - N 13 76.10 0.17 0.109 34. LP ( 1) O 15 /112. RY*( 1) N 13 1.37 1.91 0.046 34. LP ( 1) O 15 /115. RY*( 4) N 13 1.67 2.71 0.060 34. LP ( 1) O 15 /148. BD*( 1) C 2 - N 13 2.57 1.11 0.048 34. LP ( 1) O 15 /161. BD*( 1) N 13 - O 14 1.09 1.24 0.033 35. LP ( 2) O 15 /112. RY*( 1) N 13 0.59 1.31 0.025 35. LP ( 2) O 15 /117. RY*( 6) N 13 0.65 2.57 0.037 35. LP ( 2) O 15 /146. BD*( 1) C 1 - H 16 0.52 0.69 0.017 35. LP ( 2) O 15 /148. BD*( 1) C 2 - N 13 4.44 0.50 0.043 35. LP ( 2) O 15 /161. BD*( 1) N 13 - O 14 7.59 0.64 0.062 36. LP ( 3) O 15 /114. RY*( 3) N 13 0.85 2.05 0.041 36. LP ( 3) O 15 /116. RY*( 5) N 13 0.57 1.90 0.032 36. LP ( 3) O 15 /119. RY*( 8) N 13 0.52 1.28 0.025 36. LP ( 3) O 15 /149. BD*( 2) C 2 - N 13 34.38 0.13 0.067 145. BD*( 2) C 1 - C 6 / 40. RY*( 4) C 1 1.07 1.33 0.094 145. BD*( 2) C 1 - C 6 / 90. RY*( 4) C 6 0.78 1.54 0.086 149. BD*( 2) C 2 - N 13 / 39. RY*( 3) C 1 0.92 1.29 0.050 149. BD*( 2) C 2 - N 13 / 50. RY*( 4) C 2 1.08 1.81 0.065 149. BD*( 2) C 2 - N 13 / 59. RY*( 3) C 3 0.93 1.25 0.050 149. BD*( 2) C 2 - N 13 /116. RY*( 5) N 13 1.16 1.77 0.066 149. BD*( 2) C 2 - N 13 /123. RY*( 2) O 14 1.12 1.14 0.052 149. BD*( 2) C 2 - N 13 /145. BD*( 2) C 1 - C 6 33.64 0.11 0.076 149. BD*( 2) C 2 - N 13 /151. BD*( 2) C 3 - C 4 35.28 0.10 0.076 151. BD*( 2) C 3 - C 4 / 60. RY*( 4) C 3 1.05 1.36 0.092 151. BD*( 2) C 3 - C 4 / 70. RY*( 4) C 4 0.80 1.55 0.086 157. BD*( 2) C 5 - C 8 / 69. RY*( 3) C 4 0.76 0.99 0.053 157. BD*( 2) C 5 - C 8 / 85. RY*( 9) C 5 1.14 1.11 0.068 157. BD*( 2) C 5 - C 8 / 89. RY*( 3) C 6 0.75 1.00 0.052 157. BD*( 2) C 5 - C 8 / 99. RY*( 2) C 8 1.62 0.70 0.064 157. BD*( 2) C 5 - C 8 /145. BD*( 2) C 1 - C 6 111.49 0.02 0.075 157. BD*( 2) C 5 - C 8 /151. BD*( 2) C 3 - C 4 136.35 0.02 0.076 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H6NO2) 1. BD ( 1) C 1 - C 2 1.97915 -0.53765 147(g),158(v),152(v),144(g) 161(v),88(v),146(g),87(v) 112(v),57(v),115(v) 2. BD ( 1) C 1 - C 6 1.97717 -0.52134 148(v),156(v),155(g),143(g) 77(v),48(v),146(g),158(g) 78(v),47(v) 3. BD ( 2) C 1 - C 6 1.79687 -0.09841 149(v),157(v),49(v),79(v) 4. BD ( 1) C 1 - H 16 1.98147 -0.37282 147(v),155(v),48(v),87(v) 143(g),144(g),148(v) 5. BD ( 1) C 2 - C 3 1.97759 -0.54086 143(g),154(v),150(g),162(v) 146(v),112(v),68(v),152(g) 67(v),37(v) 6. BD ( 1) C 2 - N 13 1.98879 -0.60161 144(v),150(v),122(v),162(g) 37(v),57(v),133(v) 7. BD ( 2) C 2 - N 13 1.64654 -0.14974 149(g),151(v),145(v),123(v) 59(v),39(v),134(v) 8. BD ( 1) C 3 - C 4 1.97659 -0.52439 148(v),156(v),147(g),47(v) 153(g),77(v),152(g),154(g) 78(v) 9. BD ( 2) C 3 - C 4 1.80065 -0.10152 149(v),157(v),49(v),79(v) 10. BD ( 1) C 3 - H 12 1.98217 -0.37941 143(v),153(v),48(v),67(v) 147(g),150(g) 11. BD ( 1) C 4 - C 5 1.97934 -0.52933 155(g),150(g),58(v),158(v) 152(v),156(g),154(g),98(v) 160(v),88(v) 12. BD ( 1) C 4 - H 11 1.98323 -0.37878 155(v),147(v),78(v),153(g) 57(v),150(g) 13. BD ( 1) C 5 - C 6 1.97938 -0.52814 153(g),38(v),144(g),154(v) 146(v),156(g),158(g),98(v) 159(v),68(v) 14. BD ( 1) C 5 - C 8 1.98475 -0.43657 150(v),144(v),155(g),153(g) 87(v),67(v) 15. BD ( 2) C 5 - C 8 1.85149 -0.06522 151(v),145(v),69(v),89(v) 157(g) 16. BD ( 1) C 6 - H 7 1.98337 -0.37645 153(v),143(v),78(v),37(v) 155(g),144(g) 17. BD ( 1) C 8 - H 9 1.99402 -0.36281 155(v),77(v) 18. BD ( 1) C 8 - H 10 1.99399 -0.36270 153(v),77(v) 19. BD ( 1) N 13 - O 14 1.99491 -0.86488 47(v),112(g),143(v),162(g) 20. BD ( 1) N 13 - O 15 1.99076 -0.55894 147(v),47(v),162(g),161(g) 122(v) 21. CR ( 1) C 1 1.99907 -9.91385 47(v),88(v),147(v),148(v) 155(v),158(v),142(v) 22. CR ( 1) C 2 1.99875 -9.95146 58(v),38(v),148(g),152(v) 146(v),143(g),147(g),150(v) 144(v),113(v) 23. CR ( 1) C 3 1.99906 -9.91752 48(v),68(v),148(v),47(v) 143(v),153(v),154(v) 24. CR ( 1) C 4 1.99905 -9.90617 77(v),58(v),155(v),156(v) 57(v),147(v),78(v),152(v) 25. CR ( 1) C 5 1.99906 -9.91666 88(v),68(v),100(v),154(v) 158(v),150(v),144(v) 26. CR ( 1) C 6 1.99905 -9.90354 77(v),38(v),153(v),156(v) 37(v),143(v),146(v) 27. CR ( 1) C 8 1.99949 -9.90926 78(v),153(v),155(v) 28. CR ( 1) N 13 1.99952 -14.23823 162(g),48(v) 29. CR ( 1) O 14 1.99983 -18.79943 112(v),148(v) 30. CR ( 1) O 15 1.99994 -18.81267 148(v) 31. LP ( 1) O 14 1.98172 -0.62914 112(v),148(v),162(v) 32. LP ( 2) O 14 1.86972 -0.11800 162(v),148(v),113(v),115(v) 143(r) 33. LP ( 3) O 14 1.51944 -0.10388 149(v),114(v),123(g) 34. LP ( 1) O 15 1.98837 -0.67712 148(v),115(v),112(v),161(v) 35. LP ( 2) O 15 1.94623 -0.07566 161(v),148(v),117(v),112(v) 146(r) 36. LP ( 3) O 15 1.66056 -0.06567 149(v),114(v),116(v),119(v) 37. RY*( 1) C 1 0.00445 1.34683 38. RY*( 2) C 1 0.00357 0.91445 39. RY*( 3) C 1 0.00145 1.35297 40. RY*( 4) C 1 0.00035 1.50860 41. RY*( 5) C 1 0.00028 1.29023 42. RY*( 6) C 1 0.00009 2.48509 43. RY*( 7) C 1 0.00004 3.84625 44. RY*( 8) C 1 0.00004 2.35934 45. RY*( 9) C 1 0.00002 1.92432 46. RY*( 10) C 1 0.00001 2.91660 47. RY*( 1) C 2 0.00704 1.23647 48. RY*( 2) C 2 0.00514 1.30228 49. RY*( 3) C 2 0.00137 0.98200 50. RY*( 4) C 2 0.00081 1.87638 51. RY*( 5) C 2 0.00075 1.09413 52. RY*( 6) C 2 0.00055 2.04949 53. RY*( 7) C 2 0.00027 2.59075 54. RY*( 8) C 2 0.00017 2.40415 55. RY*( 9) C 2 0.00005 3.90092 56. RY*( 10) C 2 0.00001 2.87629 57. RY*( 1) C 3 0.00440 1.34422 58. RY*( 2) C 3 0.00349 0.91581 59. RY*( 3) C 3 0.00151 1.31658 60. RY*( 4) C 3 0.00037 1.53594 61. RY*( 5) C 3 0.00027 1.26144 62. RY*( 6) C 3 0.00008 2.49920 63. RY*( 7) C 3 0.00004 3.84705 64. RY*( 8) C 3 0.00004 2.35879 65. RY*( 9) C 3 0.00002 1.92290 66. RY*( 10) C 3 0.00001 2.90966 67. RY*( 1) C 4 0.00423 1.41647 68. RY*( 2) C 4 0.00233 0.89531 69. RY*( 3) C 4 0.00088 1.14564 70. RY*( 4) C 4 0.00043 1.71903 71. RY*( 5) C 4 0.00025 1.25542 72. RY*( 6) C 4 0.00009 2.51898 73. RY*( 7) C 4 0.00004 3.93767 74. RY*( 8) C 4 0.00002 2.25726 75. RY*( 9) C 4 0.00002 1.91994 76. RY*( 10) C 4 0.00001 2.82889 77. RY*( 1) C 5 0.00572 1.26838 78. RY*( 2) C 5 0.00541 1.41376 79. RY*( 3) C 5 0.00223 1.59581 80. RY*( 4) C 5 0.00046 2.07295 81. RY*( 5) C 5 0.00022 1.21798 82. RY*( 6) C 5 0.00013 2.54465 83. RY*( 7) C 5 0.00005 3.52404 84. RY*( 8) C 5 0.00005 2.53450 85. RY*( 9) C 5 0.00003 1.26710 86. RY*( 10) C 5 0.00000 3.12122 87. RY*( 1) C 6 0.00421 1.42086 88. RY*( 2) C 6 0.00231 0.89581 89. RY*( 3) C 6 0.00091 1.15075 90. RY*( 4) C 6 0.00039 1.71680 91. RY*( 5) C 6 0.00024 1.24276 92. RY*( 6) C 6 0.00009 2.53000 93. RY*( 7) C 6 0.00004 3.98278 94. RY*( 8) C 6 0.00002 2.26889 95. RY*( 9) C 6 0.00002 1.92390 96. RY*( 10) C 6 0.00001 2.78767 97. RY*( 1) H 7 0.00107 0.70143 98. RY*( 1) C 8 0.00215 1.25346 99. RY*( 2) C 8 0.00114 0.85184 100. RY*( 3) C 8 0.00032 0.80582 101. RY*( 4) C 8 0.00004 1.26319 102. RY*( 5) C 8 0.00002 2.46061 103. RY*( 6) C 8 0.00000 2.25660 104. RY*( 7) C 8 0.00001 1.85813 105. RY*( 8) C 8 0.00000 1.91218 106. RY*( 9) C 8 0.00000 4.09090 107. RY*( 10) C 8 0.00000 2.07894 108. RY*( 1) H 9 0.00069 0.75000 109. RY*( 1) H 10 0.00068 0.75018 110. RY*( 1) H 11 0.00109 0.69919 111. RY*( 1) H 12 0.00194 0.71494 112. RY*( 1) N 13 0.01310 1.23439 113. RY*( 2) N 13 0.00573 1.77482 114. RY*( 3) N 13 0.00366 1.98850 115. RY*( 4) N 13 0.00300 2.03345 116. RY*( 5) N 13 0.00207 1.83694 117. RY*( 6) N 13 0.00118 2.49837 118. RY*( 7) N 13 0.00019 1.68289 119. RY*( 8) N 13 0.00014 1.21061 120. RY*( 9) N 13 0.00009 3.04798 121. RY*( 10) N 13 0.00001 3.09210 122. RY*( 1) O 14 0.00234 1.25433 123. RY*( 2) O 14 0.00218 1.20852 124. RY*( 3) O 14 0.00060 1.83089 125. RY*( 4) O 14 0.00005 1.70757 126. RY*( 5) O 14 0.00005 2.01916 127. RY*( 6) O 14 0.00001 1.97047 128. RY*( 7) O 14 0.00002 3.15171 129. RY*( 8) O 14 0.00001 2.47395 130. RY*( 9) O 14 0.00000 2.10530 131. RY*( 10) O 14 0.00000 2.55847 132. RY*( 1) O 15 0.00143 1.70888 133. RY*( 2) O 15 0.00085 1.25367 134. RY*( 3) O 15 0.00076 1.21458 135. RY*( 4) O 15 0.00003 1.89361 136. RY*( 5) O 15 0.00002 2.05223 137. RY*( 6) O 15 0.00000 3.51423 138. RY*( 7) O 15 0.00000 2.06239 139. RY*( 8) O 15 0.00000 1.81112 140. RY*( 9) O 15 0.00001 2.39526 141. RY*( 10) O 15 0.00000 2.20348 142. RY*( 1) H 16 0.00226 0.72544 143. BD*( 1) C 1 - C 2 0.01836 0.68661 144. BD*( 1) C 1 - C 6 0.01248 0.69269 145. BD*( 2) C 1 - C 6 0.25953 0.17452 157(v),151(r),149(v),40(g) 90(g) 146. BD*( 1) C 1 - H 16 0.01319 0.61628 147. BD*( 1) C 2 - C 3 0.01890 0.68430 148. BD*( 1) C 2 - N 13 0.08238 0.42832 149. BD*( 2) C 2 - N 13 0.74135 0.06695 151(v),145(v),116(g),123(v) 50(g),59(v),39(v) 150. BD*( 1) C 3 - C 4 0.01226 0.68965 151. BD*( 2) C 3 - C 4 0.26733 0.17096 157(v),145(r),149(v),60(g) 70(g) 152. BD*( 1) C 3 - H 12 0.01294 0.60650 153. BD*( 1) C 4 - C 5 0.01918 0.69689 154. BD*( 1) C 4 - H 11 0.01160 0.59909 155. BD*( 1) C 5 - C 6 0.01923 0.69801 156. BD*( 1) C 5 - C 8 0.01324 0.56098 157. BD*( 2) C 5 - C 8 0.43439 0.15249 151(v),145(v),99(g),85(g) 69(v),89(v) 158. BD*( 1) C 6 - H 7 0.01157 0.60138 159. BD*( 1) C 8 - H 9 0.00209 0.61756 160. BD*( 1) C 8 - H 10 0.00206 0.61791 161. BD*( 1) N 13 - O 14 0.03206 0.56231 162. BD*( 1) N 13 - O 15 0.09830 0.30560 ------------------------------- Total Lewis 69.80111 ( 96.9460%) Valence non-Lewis 2.08247 ( 2.8923%) Rydberg non-Lewis 0.11642 ( 0.1617%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C7H6N1O2(1-)\AVANAARTSEN\11-M ar-2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connec tivity\\C7H6O2N(-1)\\-1,1\C\C,1,1.4245\C,2,1.4245,1,120.\C,3,1.4245,2, 120.,1,0.00000085,0\C,4,1.4245,3,120.,2,0.,0\C,1,1.4245,2,120.,3,0.,0\ H,6,1.09,1,120.,2,-180.,0\C,5,1.54,4,120.,3,180.,0\H,8,1.09,5,120.,4,0 .,0\H,8,1.09,5,120.,4,180.,0\H,4,1.09,3,120.,2,-180.,0\H,3,1.09,2,120. ,1,-180.,0\N,2,1.52,1,120.,6,180.,0\O,13,1.258,2,120.,1,180.,0\O,13,1. 48,2,120.,1,0.,0\H,1,1.09,2,120.,3,180.,0\\Version=ES64L-G16RevB.01\St ate=1-A'\HF=-475.4176035\RMSD=3.276e-09\Dipole=1.1772507,0.,-0.3085449 \Quadrupole=-14.8882163,10.2165815,4.6716348,-0.0000002,12.7552709,0.0 000001\PG=CS [SG(C7H6N1O2)]\\@ IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 1 minutes 32.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 32.9 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 15:09:49 2019.