Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608882/Gau-5773.inp" -scrdir="/scratch/webmo-5066/608882/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5774. 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 3-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; -------- C6H6O2N2 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 N 3 B11 2 A10 1 D9 0 H 12 B12 3 A11 2 D10 0 H 12 B13 3 A12 2 D11 0 H 2 B14 1 A13 6 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 1.52 B7 1.48 B8 1.258 B9 1.09 B10 1.09 B11 1.52 B12 1.07 B13 1.07 B14 1.09 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 0. D12 180. 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 7 0 1.233653 0.000000 -2.232250 8 8 0 2.515371 0.000000 -2.972250 9 8 0 0.144193 -0.000000 -2.861250 10 1 0 3.411274 0.000000 -0.545000 11 1 0 3.411274 0.000000 1.969500 12 7 0 1.233653 0.000000 3.656750 13 1 0 2.160300 0.000000 4.191750 14 1 0 0.307006 0.000000 4.191750 15 1 0 -0.943968 0.000000 1.969500 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 N 2.550459 3.859238 4.369000 3.859238 2.550459 8 O 3.893759 5.065422 5.267322 4.397013 2.972639 9 O 2.864881 4.288175 5.115362 4.874885 3.685594 10 H 3.454536 3.939000 3.454536 2.184034 1.090000 11 H 3.939000 3.454536 2.184034 1.090000 2.184034 12 N 3.859238 2.550459 1.520000 2.550459 3.859238 13 H 4.715683 3.510637 2.254263 2.784228 4.202978 14 H 4.202978 2.784228 2.254263 3.510637 4.715683 15 H 2.184034 1.090000 2.184034 3.454536 3.939000 16 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 N 1.520000 0.000000 8 O 2.598153 1.480000 0.000000 9 O 2.409382 1.258000 2.373774 0.000000 10 H 2.184034 2.754786 2.587312 4.004851 0.000000 11 H 3.454536 4.732519 5.022304 5.831806 2.514500 12 N 4.369000 5.889000 6.751773 6.608422 4.732519 13 H 4.990781 6.490489 7.172794 7.335496 4.899157 14 H 4.990781 6.490489 7.496651 7.054879 5.663328 15 H 3.454536 4.732519 6.032240 4.951792 5.029000 16 H 2.184034 2.754786 4.225940 2.559123 4.355242 11 12 13 14 15 11 H 0.000000 12 N 2.754786 0.000000 13 H 2.550163 1.070000 0.000000 14 H 3.817705 1.070000 1.853294 0.000000 15 H 4.355242 2.754786 3.817705 2.550163 0.000000 16 H 5.029000 4.732519 5.663328 4.899157 2.514500 16 16 H 0.000000 Stoichiometry C6H6N2O2 Framework group CS[SG(C6H6N2O2)] 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 -1.255015 -0.002458 0.000000 2 6 0 -1.255015 1.422042 0.000000 3 6 0 -0.021362 2.134292 0.000000 4 6 0 1.212291 1.422042 0.000000 5 6 0 1.212291 -0.002458 0.000000 6 6 0 -0.021362 -0.714708 0.000000 7 7 0 -0.021362 -2.234708 0.000000 8 8 0 1.260356 -2.974708 0.000000 9 8 0 -1.110822 -2.863708 0.000000 10 1 0 2.156259 -0.547458 0.000000 11 1 0 2.156259 1.967042 0.000000 12 7 0 -0.021362 3.654292 0.000000 13 1 0 0.905285 4.189292 0.000000 14 1 0 -0.948009 4.189292 0.000000 15 1 0 -2.198983 1.967042 0.000000 16 1 0 -2.198983 -0.547458 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6390921 0.7409581 0.6156128 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4173511460D+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 **** 8 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 **** 9 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 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 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 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 472.4511400649 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= 4.95D-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 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -492.035069011 A.U. after 18 cycles NFock= 18 Conv=0.38D-08 -V/T= 2.0123 ********************************************************************** 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 -- -19.19714 -19.15580 -14.54981 -14.38092 -10.28155 Alpha occ. eigenvalues -- -10.26545 -10.23575 -10.23305 -10.22710 -10.22558 Alpha occ. eigenvalues -- -1.14541 -0.93440 -0.90348 -0.85920 -0.78225 Alpha occ. eigenvalues -- -0.76983 -0.69169 -0.63919 -0.59863 -0.54252 Alpha occ. eigenvalues -- -0.52428 -0.50947 -0.48230 -0.47304 -0.47191 Alpha occ. eigenvalues -- -0.45216 -0.44406 -0.41200 -0.39419 -0.37784 Alpha occ. eigenvalues -- -0.32200 -0.29517 -0.27798 -0.26904 -0.25708 Alpha occ. eigenvalues -- -0.23426 Alpha virt. eigenvalues -- -0.10440 -0.03517 -0.00278 0.03101 0.04600 Alpha virt. eigenvalues -- 0.08793 0.09339 0.12936 0.13969 0.14919 Alpha virt. eigenvalues -- 0.17131 0.17513 0.18589 0.24115 0.27639 Alpha virt. eigenvalues -- 0.29163 0.30713 0.33205 0.46896 0.48231 Alpha virt. eigenvalues -- 0.49741 0.50779 0.51474 0.54246 0.55706 Alpha virt. eigenvalues -- 0.56758 0.57478 0.57872 0.58662 0.60074 Alpha virt. eigenvalues -- 0.63037 0.63253 0.64810 0.69722 0.72647 Alpha virt. eigenvalues -- 0.73369 0.78501 0.78578 0.79224 0.80155 Alpha virt. eigenvalues -- 0.82109 0.82752 0.84602 0.85141 0.88216 Alpha virt. eigenvalues -- 0.93787 0.94153 0.94885 0.95237 0.98025 Alpha virt. eigenvalues -- 0.99714 1.00774 1.06197 1.08175 1.09707 Alpha virt. eigenvalues -- 1.12334 1.14806 1.17703 1.21638 1.28971 Alpha virt. eigenvalues -- 1.30495 1.33329 1.37086 1.38501 1.39885 Alpha virt. eigenvalues -- 1.41743 1.41878 1.44103 1.47583 1.47708 Alpha virt. eigenvalues -- 1.52103 1.59911 1.65460 1.66071 1.71676 Alpha virt. eigenvalues -- 1.72701 1.72730 1.73608 1.77215 1.83491 Alpha virt. eigenvalues -- 1.86339 1.87163 1.89410 1.92381 1.92826 Alpha virt. eigenvalues -- 1.93178 1.96391 1.97713 2.04913 2.08090 Alpha virt. eigenvalues -- 2.09111 2.11923 2.14142 2.15131 2.22984 Alpha virt. eigenvalues -- 2.24596 2.27238 2.30274 2.30717 2.35517 Alpha virt. eigenvalues -- 2.39443 2.41876 2.51032 2.55127 2.59118 Alpha virt. eigenvalues -- 2.59327 2.60156 2.68669 2.77106 2.79069 Alpha virt. eigenvalues -- 2.80779 2.87697 2.90643 2.95873 3.10304 Alpha virt. eigenvalues -- 3.30357 3.55930 3.71351 3.78556 3.87679 Alpha virt. eigenvalues -- 4.03731 4.07669 4.11245 4.29173 4.35289 Alpha virt. eigenvalues -- 4.65129 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19714 -19.15580 -14.54981 -14.38092 -10.28155 1 1 C 1S 0.00001 0.00001 0.00000 0.00000 0.00007 2 2S 0.00007 0.00003 0.00004 0.00003 0.00018 3 2PX 0.00001 0.00001 -0.00000 -0.00000 -0.00000 4 2PY -0.00003 0.00001 -0.00002 -0.00001 -0.00005 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00131 -0.00013 0.00024 -0.00060 -0.00493 7 3PX -0.00163 -0.00019 0.00010 -0.00022 -0.00277 8 3PY 0.00107 -0.00047 0.00063 -0.00024 -0.00160 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00008 -0.00001 -0.00002 0.00000 0.00001 11 4YY 0.00006 0.00002 -0.00004 0.00000 0.00006 12 4ZZ 0.00004 0.00002 0.00001 0.00000 0.00005 13 4XY 0.00004 -0.00001 0.00003 -0.00001 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-0.00000 -0.00000 -0.00000 162 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 146 147 148 149 150 146 3PX 0.13424 147 3PY 0.00000 0.15402 148 3PZ 0.00000 0.00000 0.49305 149 4XX 0.00000 0.00000 0.00000 0.00119 150 4YY 0.00000 0.00000 0.00000 -0.00000 0.00056 151 4ZZ 0.00000 0.00000 0.00000 -0.00014 -0.00005 152 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 H 1S 0.05908 0.02006 0.00000 0.00333 -0.00013 156 2S 0.03427 0.01319 0.00000 0.00148 -0.00038 157 14 H 1S 0.05908 0.02003 0.00000 0.00334 -0.00013 158 2S 0.03434 0.01320 0.00000 0.00148 -0.00038 159 15 H 1S -0.00026 -0.00021 -0.00000 0.00000 -0.00000 160 2S -0.00033 -0.00196 -0.00000 0.00005 -0.00002 161 16 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 162 2S -0.00000 -0.00004 -0.00000 0.00000 0.00000 151 152 153 154 155 151 4ZZ 0.00099 152 4XY 0.00000 0.00126 153 4XZ 0.00000 0.00000 0.00001 154 4YZ 0.00000 -0.00000 0.00000 0.00023 155 13 H 1S -0.00065 0.00292 -0.00000 0.00000 0.19251 156 2S -0.00016 0.00043 -0.00000 0.00000 0.06564 157 14 H 1S -0.00065 0.00292 -0.00000 0.00000 -0.00064 158 2S -0.00017 0.00044 -0.00000 0.00000 -0.00588 159 15 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 160 2S 0.00001 -0.00004 0.00000 -0.00000 -0.00000 161 16 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 162 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 157 158 159 160 156 2S 0.06126 157 14 H 1S -0.00587 0.19259 158 2S -0.01071 0.06581 0.06158 159 15 H 1S 0.00000 0.00000 0.00043 0.21499 160 2S -0.00002 0.00042 0.00336 0.10684 0.14049 161 16 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00071 162 2S 0.00000 -0.00000 -0.00000 -0.00064 -0.00291 161 162 161 16 H 1S 0.21253 162 2S 0.09456 0.12283 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.71341 3 2PX 0.75287 4 2PY 0.74875 5 2PZ 0.54165 6 3S 0.54336 7 3PX 0.24110 8 3PY 0.20589 9 3PZ 0.40507 10 4XX 0.00933 11 4YY 0.00310 12 4ZZ -0.02487 13 4XY 0.01317 14 4XZ 0.00325 15 4YZ 0.00573 16 2 C 1S 1.99183 17 2S 0.70361 18 2PX 0.73477 19 2PY 0.73569 20 2PZ 0.59713 21 3S 0.53269 22 3PX 0.20452 23 3PY 0.21886 24 3PZ 0.45794 25 4XX 0.00945 26 4YY 0.00366 27 4ZZ -0.02461 28 4XY 0.01326 29 4XZ 0.00264 30 4YZ 0.00423 31 3 C 1S 1.99193 32 2S 0.72437 33 2PX 0.78500 34 2PY 0.63480 35 2PZ 0.54844 36 3S 0.43893 37 3PX 0.08226 38 3PY 0.04886 39 3PZ 0.36107 40 4XX 0.00373 41 4YY 0.00789 42 4ZZ -0.02515 43 4XY 0.01328 44 4XZ 0.00614 45 4YZ 0.01139 46 4 C 1S 1.99184 47 2S 0.70346 48 2PX 0.73423 49 2PY 0.73708 50 2PZ 0.59640 51 3S 0.53443 52 3PX 0.20395 53 3PY 0.21959 54 3PZ 0.45888 55 4XX 0.00939 56 4YY 0.00369 57 4ZZ -0.02463 58 4XY 0.01334 59 4XZ 0.00264 60 4YZ 0.00415 61 5 C 1S 1.99192 62 2S 0.71494 63 2PX 0.75634 64 2PY 0.75084 65 2PZ 0.53411 66 3S 0.54663 67 3PX 0.24787 68 3PY 0.19793 69 3PZ 0.39614 70 4XX 0.00950 71 4YY 0.00295 72 4ZZ -0.02479 73 4XY 0.01299 74 4XZ 0.00326 75 4YZ 0.00573 76 6 C 1S 1.99177 77 2S 0.71488 78 2PX 0.77933 79 2PY 0.59771 80 2PZ 0.65037 81 3S 0.45000 82 3PX 0.06726 83 3PY 0.02385 84 3PZ 0.43730 85 4XX 0.00487 86 4YY 0.01084 87 4ZZ -0.02348 88 4XY 0.01209 89 4XZ 0.00609 90 4YZ 0.00449 91 7 N 1S 1.99217 92 2S 0.83621 93 2PX 0.76407 94 2PY 0.79650 95 2PZ 0.70731 96 3S 0.73725 97 3PX 0.15129 98 3PY 0.26931 99 3PZ 0.44811 100 4XX 0.02205 101 4YY 0.01873 102 4ZZ -0.02362 103 4XY 0.02944 104 4XZ 0.02109 105 4YZ 0.00797 106 8 O 1S 1.99325 107 2S 0.95699 108 2PX 0.75836 109 2PY 1.01281 110 2PZ 0.91578 111 3S 1.05937 112 3PX 0.44501 113 3PY 0.62864 114 3PZ 0.61917 115 4XX 0.00849 116 4YY -0.00958 117 4ZZ -0.01197 118 4XY 0.00795 119 4XZ 0.00323 120 4YZ 0.00133 121 9 O 1S 1.99287 122 2S 0.93910 123 2PX 0.86698 124 2PY 1.06710 125 2PZ 0.86033 126 3S 1.04397 127 3PX 0.41710 128 3PY 0.58689 129 3PZ 0.53645 130 4XX 0.00763 131 4YY -0.00811 132 4ZZ -0.00897 133 4XY 0.01153 134 4XZ 0.00798 135 4YZ 0.00316 136 10 H 1S 0.51968 137 2S 0.28767 138 11 H 1S 0.52797 139 2S 0.32406 140 12 N 1S 1.99158 141 2S 0.75022 142 2PX 0.75191 143 2PY 0.71665 144 2PZ 1.01568 145 3S 0.90168 146 3PX 0.45055 147 3PY 0.42559 148 3PZ 0.80610 149 4XX 0.02233 150 4YY 0.01136 151 4ZZ -0.02692 152 4XY 0.00998 153 4XZ 0.00003 154 4YZ 0.00204 155 13 H 1S 0.47544 156 2S 0.18286 157 14 H 1S 0.47559 158 2S 0.18328 159 15 H 1S 0.52801 160 2S 0.32444 161 16 H 1S 0.52220 162 2S 0.29477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.003054 0.499882 -0.017644 -0.035025 -0.067019 0.483613 2 C 0.499882 5.000292 0.512968 -0.045904 -0.035413 -0.025777 3 C -0.017644 0.512968 4.486748 0.512297 -0.018323 -0.028317 4 C -0.035025 -0.045904 0.512297 5.023947 0.480343 -0.029023 5 C -0.067019 -0.035413 -0.018323 0.480343 5.008573 0.483067 6 C 0.483613 -0.025777 -0.028317 -0.029023 0.483067 4.843877 7 N -0.037876 0.002684 0.000031 0.003405 -0.034243 0.174452 8 O 0.002355 -0.000003 -0.000004 0.000626 0.005610 -0.052373 9 O 0.002499 0.000648 -0.000008 -0.000016 0.004495 -0.067663 10 H 0.004870 0.000198 0.003007 -0.031537 0.344561 -0.030630 11 H 0.000270 0.004877 -0.038830 0.355321 -0.034151 0.002853 12 N 0.003610 -0.051378 0.293341 -0.051417 0.003528 0.000181 13 H -0.000078 0.002642 -0.018418 -0.002277 -0.000096 -0.000001 14 H -0.000098 -0.002321 -0.018534 0.002661 -0.000075 -0.000001 15 H -0.035729 0.355761 -0.038305 0.004840 0.000297 0.002935 16 H 0.347045 -0.033484 0.002920 0.000212 0.005190 -0.029824 7 8 9 10 11 12 1 C -0.037876 0.002355 0.002499 0.004870 0.000270 0.003610 2 C 0.002684 -0.000003 0.000648 0.000198 0.004877 -0.051378 3 C 0.000031 -0.000004 -0.000008 0.003007 -0.038830 0.293341 4 C 0.003405 0.000626 -0.000016 -0.031537 0.355321 -0.051417 5 C -0.034243 0.005610 0.004495 0.344561 -0.034151 0.003528 6 C 0.174452 -0.052373 -0.067663 -0.030630 0.002853 0.000181 7 N 6.213508 0.224901 0.246634 -0.006330 -0.000049 0.000000 8 O 0.224901 8.254731 -0.062969 0.015869 -0.000001 -0.000000 9 O 0.246634 -0.062969 8.186281 0.000145 0.000000 -0.000000 10 H -0.006330 0.015869 0.000145 0.511743 -0.004379 -0.000055 11 H -0.000049 -0.000001 0.000000 -0.004379 0.568327 -0.006261 12 N 0.000000 -0.000000 -0.000000 -0.000055 -0.006261 7.022793 13 H -0.000000 0.000000 0.000000 -0.000001 0.004201 0.310414 14 H -0.000000 0.000000 0.000000 0.000001 -0.000017 0.310368 15 H -0.000051 0.000000 0.000002 0.000009 -0.000139 -0.006264 16 H -0.009178 0.000075 0.013976 -0.000120 0.000010 -0.000056 13 14 15 16 1 C -0.000078 -0.000098 -0.035729 0.347045 2 C 0.002642 -0.002321 0.355761 -0.033484 3 C -0.018418 -0.018534 -0.038305 0.002920 4 C -0.002277 0.002661 0.004840 0.000212 5 C -0.000096 -0.000075 0.000297 0.005190 6 C -0.000001 -0.000001 0.002935 -0.029824 7 N -0.000000 -0.000000 -0.000051 -0.009178 8 O 0.000000 0.000000 0.000000 0.000075 9 O 0.000000 0.000000 0.000002 0.013976 10 H -0.000001 0.000001 0.000009 -0.000120 11 H 0.004201 -0.000017 -0.000139 0.000010 12 N 0.310414 0.310368 -0.006264 -0.000056 13 H 0.385043 -0.023112 -0.000019 0.000001 14 H -0.023112 0.385791 0.004213 -0.000001 15 H -0.000019 0.004213 0.569163 -0.004266 16 H 0.000001 -0.000001 -0.004266 0.524472 Mulliken charges: 1 1 C -0.153728 2 C -0.185672 3 C 0.367071 4 C -0.188452 5 C -0.146344 6 C 0.272633 7 N 0.222112 8 O -0.388817 9 O -0.324025 10 H 0.192650 11 H 0.147968 12 N -0.828803 13 H 0.341700 14 H 0.341125 15 H 0.147554 16 H 0.183028 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029300 2 C -0.038118 3 C 0.367071 4 C -0.040484 5 C 0.046306 6 C 0.272633 7 N 0.222112 8 O -0.388817 9 O -0.324025 12 N -0.145977 Electronic spatial extent (au): = 1706.1172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7573 Y= 7.8850 Z= 0.0000 Tot= 7.9213 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1001 YY= -57.2419 ZZ= -59.8304 XY= 2.2306 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9574 YY= -1.1844 ZZ= -3.7730 XY= 2.2306 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4563 YYY= 113.7217 ZZZ= 0.0000 XYY= -6.9107 XXY= 19.0780 XXZ= 0.0000 XZZ= -0.2210 YZZ= -13.9539 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.1232 YYYY= -1464.0486 ZZZZ= -56.2678 XXXY= 14.9446 XXXZ= 0.0000 YYYX= 30.7948 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -311.3914 XXZZ= -83.0110 YYZZ= -301.0063 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 5.4756 N-N= 4.724511400649D+02 E-N=-2.091399130157D+03 KE= 4.860426334235D+02 Symmetry A' KE= 4.676874483289D+02 Symmetry A" KE= 1.835518509460D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.197136 29.033182 2 O -19.155801 29.039565 3 O -14.549815 21.970721 4 O -14.380918 21.962838 5 O -10.281550 15.888071 6 O -10.265449 15.884511 7 O -10.235751 15.882759 8 O -10.233053 15.882695 9 O -10.227100 15.882512 10 O -10.225576 15.882518 11 O -1.145406 2.504232 12 O -0.934395 2.678722 13 O -0.903480 1.671765 14 O -0.859199 1.708877 15 O -0.782250 1.911769 16 O -0.769835 1.583884 17 O -0.691694 2.143705 18 O -0.639193 1.452405 19 O -0.598633 1.722237 20 O -0.542525 1.634384 21 O -0.524276 1.347259 22 O -0.509470 1.815783 23 O -0.482296 1.987255 24 O -0.473039 1.698887 25 O -0.471912 1.342058 26 O -0.452158 1.591206 27 O -0.444058 1.492873 28 O -0.411996 1.633415 29 O -0.394189 1.062811 30 O -0.377841 1.416265 31 O -0.322005 1.360387 32 O -0.295168 2.439315 33 O -0.277983 1.268960 34 O -0.269043 2.197640 35 O -0.257084 2.456945 36 O -0.234258 1.588908 37 V -0.104398 2.363427 38 V -0.035170 1.369661 39 V -0.002778 1.821770 40 V 0.031005 1.420778 41 V 0.045999 2.514546 42 V 0.087933 1.804411 43 V 0.093391 1.123557 44 V 0.129356 1.833434 45 V 0.139690 1.158657 46 V 0.149187 1.556305 47 V 0.171314 1.604771 48 V 0.175127 2.316420 49 V 0.185889 2.111944 50 V 0.241151 2.513861 51 V 0.276387 1.825901 52 V 0.291635 1.729133 53 V 0.307127 2.015136 54 V 0.332054 2.418693 55 V 0.468964 2.056489 56 V 0.482309 2.463161 57 V 0.497411 2.023140 58 V 0.507788 2.306459 59 V 0.514739 1.730927 60 V 0.542457 2.231523 61 V 0.557064 2.304856 62 V 0.567582 2.203683 63 V 0.574779 2.054340 64 V 0.578718 2.139664 65 V 0.586615 2.276184 66 V 0.600738 2.287915 67 V 0.630371 2.129439 68 V 0.632532 2.201240 69 V 0.648101 2.366596 70 V 0.697218 2.488964 71 V 0.726471 2.569552 72 V 0.733685 2.428557 73 V 0.785011 2.608297 74 V 0.785783 2.498743 75 V 0.792238 2.662255 76 V 0.801553 2.994084 77 V 0.821085 2.777978 78 V 0.827517 2.684727 79 V 0.846023 2.535694 80 V 0.851409 2.658733 81 V 0.882162 2.571661 82 V 0.937866 2.574827 83 V 0.941532 2.510856 84 V 0.948851 3.477697 85 V 0.952368 2.597370 86 V 0.980254 2.726045 87 V 0.997136 2.269092 88 V 1.007736 3.197901 89 V 1.061968 2.582768 90 V 1.081755 2.486522 91 V 1.097075 2.758674 92 V 1.123341 2.257472 93 V 1.148063 2.949517 94 V 1.177033 2.456523 95 V 1.216380 2.383478 96 V 1.289715 2.443100 97 V 1.304948 2.844050 98 V 1.333286 2.490893 99 V 1.370861 2.679489 100 V 1.385012 2.549818 101 V 1.398847 2.577853 102 V 1.417427 2.582391 103 V 1.418782 2.602877 104 V 1.441032 2.641669 105 V 1.475826 2.692312 106 V 1.477082 2.678269 107 V 1.521025 2.808203 108 V 1.599110 2.960689 109 V 1.654602 2.811077 110 V 1.660715 3.232928 111 V 1.716762 3.179360 112 V 1.727011 2.816361 113 V 1.727304 3.093207 114 V 1.736078 3.129715 115 V 1.772146 3.224346 116 V 1.834906 2.852573 117 V 1.863392 2.943676 118 V 1.871628 3.126660 119 V 1.894097 3.189887 120 V 1.923810 3.349248 121 V 1.928260 3.090411 122 V 1.931780 3.372512 123 V 1.963906 3.370447 124 V 1.977130 3.514614 125 V 2.049133 3.455356 126 V 2.080898 3.482313 127 V 2.091113 3.304916 128 V 2.119229 3.543323 129 V 2.141421 3.334491 130 V 2.151311 3.539929 131 V 2.229837 3.507881 132 V 2.245962 3.513976 133 V 2.272377 3.787879 134 V 2.302744 3.809174 135 V 2.307166 3.559199 136 V 2.355174 3.975957 137 V 2.394428 3.650885 138 V 2.418762 3.907556 139 V 2.510316 3.770068 140 V 2.551273 4.327753 141 V 2.591177 4.046618 142 V 2.593272 3.887931 143 V 2.601563 4.105968 144 V 2.686692 4.427858 145 V 2.771061 4.480247 146 V 2.790688 4.567128 147 V 2.807788 4.432726 148 V 2.876971 4.568055 149 V 2.906430 5.029801 150 V 2.958725 4.705504 151 V 3.103037 4.896972 152 V 3.303570 5.142139 153 V 3.559299 9.501907 154 V 3.713513 9.811592 155 V 3.785558 10.047483 156 V 3.876792 9.939991 157 V 4.037313 10.139547 158 V 4.076689 10.143261 159 V 4.112447 10.087558 160 V 4.291728 10.141870 161 V 4.352892 10.078587 162 V 4.651286 10.397354 Total kinetic energy from orbitals= 4.860426334235D+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: C6H6O2N2 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) 1.99905 -10.09387 2 C 1 S Val( 2S) 0.97888 -0.21710 3 C 1 S Ryd( 3S) 0.00059 1.14916 4 C 1 S Ryd( 4S) 0.00003 4.04816 5 C 1 px Val( 2p) 1.16969 -0.08702 6 C 1 px Ryd( 3p) 0.00473 0.98443 7 C 1 py Val( 2p) 1.08687 -0.07560 8 C 1 py Ryd( 3p) 0.00460 0.82163 9 C 1 pz Val( 2p) 0.94754 -0.13279 10 C 1 pz Ryd( 3p) 0.00053 0.60351 11 C 1 dxy Ryd( 3d) 0.00086 2.33727 12 C 1 dxz Ryd( 3d) 0.00038 1.80504 13 C 1 dyz Ryd( 3d) 0.00059 1.85794 14 C 1 dx2y2 Ryd( 3d) 0.00057 2.36547 15 C 1 dz2 Ryd( 3d) 0.00046 2.26454 16 C 2 S Cor( 1S) 1.99903 -10.08611 17 C 2 S Val( 2S) 0.96944 -0.21394 18 C 2 S Ryd( 3S) 0.00056 1.13668 19 C 2 S Ryd( 4S) 0.00004 4.05462 20 C 2 px Val( 2p) 1.15682 -0.08679 21 C 2 px Ryd( 3p) 0.00429 0.99107 22 C 2 py Val( 2p) 1.08594 -0.07758 23 C 2 py Ryd( 3p) 0.00370 0.80534 24 C 2 pz Val( 2p) 1.05418 -0.13627 25 C 2 pz Ryd( 3p) 0.00057 0.60189 26 C 2 dxy Ryd( 3d) 0.00085 2.32158 27 C 2 dxz Ryd( 3d) 0.00036 1.80391 28 C 2 dyz Ryd( 3d) 0.00042 1.86127 29 C 2 dx2y2 Ryd( 3d) 0.00059 2.35293 30 C 2 dz2 Ryd( 3d) 0.00046 2.26899 31 C 3 S Cor( 1S) 1.99888 -10.14907 32 C 3 S Val( 2S) 0.88485 -0.20560 33 C 3 S Ryd( 3S) 0.00052 0.96678 34 C 3 S Ryd( 4S) 0.00006 4.15466 35 C 3 px Val( 2p) 1.08437 -0.08252 36 C 3 px Ryd( 3p) 0.00644 0.94719 37 C 3 py Val( 2p) 0.87005 -0.07223 38 C 3 py Ryd( 3p) 0.00487 1.02741 39 C 3 pz Val( 2p) 0.94058 -0.13563 40 C 3 pz Ryd( 3p) 0.00028 0.64174 41 C 3 dxy Ryd( 3d) 0.00082 2.40014 42 C 3 dxz Ryd( 3d) 0.00060 1.87303 43 C 3 dyz Ryd( 3d) 0.00154 1.83840 44 C 3 dx2y2 Ryd( 3d) 0.00119 2.32296 45 C 3 dz2 Ryd( 3d) 0.00046 2.23559 46 C 4 S Cor( 1S) 1.99903 -10.08467 47 C 4 S Val( 2S) 0.97035 -0.21303 48 C 4 S Ryd( 3S) 0.00054 1.13156 49 C 4 S Ryd( 4S) 0.00004 4.06350 50 C 4 px Val( 2p) 1.15611 -0.08542 51 C 4 px Ryd( 3p) 0.00427 0.99318 52 C 4 py Val( 2p) 1.08774 -0.07647 53 C 4 py Ryd( 3p) 0.00369 0.80672 54 C 4 pz Val( 2p) 1.05393 -0.13509 55 C 4 pz Ryd( 3p) 0.00056 0.60336 56 C 4 dxy Ryd( 3d) 0.00086 2.32293 57 C 4 dxz Ryd( 3d) 0.00036 1.80514 58 C 4 dyz Ryd( 3d) 0.00042 1.86245 59 C 4 dx2y2 Ryd( 3d) 0.00059 2.35458 60 C 4 dz2 Ryd( 3d) 0.00046 2.27135 61 C 5 S Cor( 1S) 1.99906 -10.09106 62 C 5 S Val( 2S) 0.98119 -0.21512 63 C 5 S Ryd( 3S) 0.00062 1.14990 64 C 5 S Ryd( 4S) 0.00003 4.05284 65 C 5 px Val( 2p) 1.17316 -0.08421 66 C 5 px Ryd( 3p) 0.00491 0.98852 67 C 5 py Val( 2p) 1.08442 -0.07082 68 C 5 py Ryd( 3p) 0.00470 0.82600 69 C 5 pz Val( 2p) 0.93236 -0.12890 70 C 5 pz Ryd( 3p) 0.00048 0.60631 71 C 5 dxy Ryd( 3d) 0.00084 2.33734 72 C 5 dxz Ryd( 3d) 0.00038 1.80728 73 C 5 dyz Ryd( 3d) 0.00059 1.86101 74 C 5 dx2y2 Ryd( 3d) 0.00058 2.36712 75 C 5 dz2 Ryd( 3d) 0.00045 2.26609 76 C 6 S Cor( 1S) 1.99875 -10.13561 77 C 6 S Val( 2S) 0.89350 -0.20704 78 C 6 S Ryd( 3S) 0.00083 0.95837 79 C 6 S Ryd( 4S) 0.00005 4.15272 80 C 6 px Val( 2p) 1.09104 -0.08638 81 C 6 px Ryd( 3p) 0.00680 1.03498 82 C 6 py Val( 2p) 0.84207 -0.08034 83 C 6 py Ryd( 3p) 0.00541 0.96662 84 C 6 pz Val( 2p) 1.10653 -0.14658 85 C 6 pz Ryd( 3p) 0.00085 0.65182 86 C 6 dxy Ryd( 3d) 0.00068 2.43758 87 C 6 dxz Ryd( 3d) 0.00061 1.87412 88 C 6 dyz Ryd( 3d) 0.00045 1.85200 89 C 6 dx2y2 Ryd( 3d) 0.00143 2.34698 90 C 6 dz2 Ryd( 3d) 0.00048 2.28492 91 N 7 S Cor( 1S) 1.99950 -14.42894 92 N 7 S Val( 2S) 1.22458 -0.59169 93 N 7 S Ryd( 3S) 0.00360 1.32832 94 N 7 S Ryd( 4S) 0.00017 3.70501 95 N 7 px Val( 2p) 1.00162 -0.24735 96 N 7 px Ryd( 3p) 0.01294 1.13137 97 N 7 py Val( 2p) 1.15894 -0.26322 98 N 7 py Ryd( 3p) 0.00917 0.93799 99 N 7 pz Val( 2p) 1.17244 -0.29121 100 N 7 pz Ryd( 3p) 0.00124 0.74934 101 N 7 dxy Ryd( 3d) 0.00298 2.40210 102 N 7 dxz Ryd( 3d) 0.00376 1.91157 103 N 7 dyz Ryd( 3d) 0.00107 1.83621 104 N 7 dx2y2 Ryd( 3d) 0.00412 2.35634 105 N 7 dz2 Ryd( 3d) 0.00054 2.27122 106 O 8 S Cor( 1S) 1.99994 -18.99819 107 O 8 S Val( 2S) 1.88456 -0.90999 108 O 8 S Ryd( 3S) 0.00236 1.35845 109 O 8 S Ryd( 4S) 0.00005 3.40896 110 O 8 px Val( 2p) 1.28536 -0.21339 111 O 8 px Ryd( 3p) 0.00074 1.05450 112 O 8 py Val( 2p) 1.70592 -0.23748 113 O 8 py Ryd( 3p) 0.00080 1.07730 114 O 8 pz Val( 2p) 1.54387 -0.23632 115 O 8 pz Ryd( 3p) 0.00063 0.98531 116 O 8 dxy Ryd( 3d) 0.00120 2.42800 117 O 8 dxz Ryd( 3d) 0.00083 1.94916 118 O 8 dyz Ryd( 3d) 0.00042 1.88031 119 O 8 dx2y2 Ryd( 3d) 0.00090 2.24850 120 O 8 dz2 Ryd( 3d) 0.00036 2.04460 121 O 9 S Cor( 1S) 1.99984 -18.98841 122 O 9 S Val( 2S) 1.76029 -0.91549 123 O 9 S Ryd( 3S) 0.00235 1.42070 124 O 9 S Ryd( 4S) 0.00010 3.26971 125 O 9 px Val( 2p) 1.41342 -0.27337 126 O 9 px Ryd( 3p) 0.00114 1.07200 127 O 9 py Val( 2p) 1.72649 -0.28666 128 O 9 py Ryd( 3p) 0.00195 1.07113 129 O 9 pz Val( 2p) 1.40196 -0.27559 130 O 9 pz Ryd( 3p) 0.00156 0.95642 131 O 9 dxy Ryd( 3d) 0.00141 2.54066 132 O 9 dxz Ryd( 3d) 0.00198 1.99765 133 O 9 dyz Ryd( 3d) 0.00097 1.86143 134 O 9 dx2y2 Ryd( 3d) 0.00187 2.33937 135 O 9 dz2 Ryd( 3d) 0.00038 2.07666 136 H 10 S Val( 1S) 0.71956 0.09573 137 H 10 S Ryd( 2S) 0.00170 0.57727 138 H 11 S Val( 1S) 0.75029 0.06660 139 H 11 S Ryd( 2S) 0.00078 0.54911 140 N 12 S Cor( 1S) 1.99962 -14.25681 141 N 12 S Val( 2S) 1.37713 -0.60284 142 N 12 S Ryd( 3S) 0.00005 1.47836 143 N 12 S Ryd( 4S) 0.00001 3.40121 144 N 12 px Val( 2p) 1.41057 -0.24611 145 N 12 px Ryd( 3p) 0.00129 1.22691 146 N 12 py Val( 2p) 1.26911 -0.22540 147 N 12 py Ryd( 3p) 0.00167 0.78287 148 N 12 pz Val( 2p) 1.82246 -0.26040 149 N 12 pz Ryd( 3p) 0.00153 0.70778 150 N 12 dxy Ryd( 3d) 0.00080 2.21787 151 N 12 dxz Ryd( 3d) 0.00001 1.65415 152 N 12 dyz Ryd( 3d) 0.00017 1.81544 153 N 12 dx2y2 Ryd( 3d) 0.00049 2.25499 154 N 12 dz2 Ryd( 3d) 0.00084 2.10941 155 H 13 S Val( 1S) 0.56953 0.06973 156 H 13 S Ryd( 2S) 0.00078 0.57319 157 H 14 S Val( 1S) 0.57001 0.06932 158 H 14 S Ryd( 2S) 0.00079 0.57299 159 H 15 S Val( 1S) 0.75041 0.06496 160 H 15 S Ryd( 2S) 0.00079 0.54765 161 H 16 S Val( 1S) 0.72744 0.08506 162 H 16 S Ryd( 2S) 0.00146 0.56741 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.19538 1.99905 4.18298 0.01334 6.19538 C 2 -0.27725 1.99903 4.26638 0.01184 6.27725 C 3 0.20449 1.99888 3.77985 0.01678 5.79551 C 4 -0.27896 1.99903 4.26813 0.01180 6.27896 C 5 -0.18381 1.99906 4.17114 0.01361 6.18381 C 6 0.05052 1.99875 3.93313 0.01759 5.94948 N 7 0.40331 1.99950 4.55759 0.03960 6.59669 O 8 -0.42795 1.99994 6.41971 0.00829 8.42795 O 9 -0.31569 1.99984 6.30216 0.01370 8.31569 H 10 0.27874 0.00000 0.71956 0.00170 0.72126 H 11 0.24893 0.00000 0.75029 0.00078 0.75107 N 12 -0.88575 1.99962 5.87927 0.00686 7.88575 H 13 0.42968 0.00000 0.56953 0.00078 0.57032 H 14 0.42920 0.00000 0.57001 0.00079 0.57080 H 15 0.24881 0.00000 0.75041 0.00079 0.75119 H 16 0.27110 0.00000 0.72744 0.00146 0.72890 ======================================================================= * Total * -0.00000 19.99271 51.84758 0.15970 72.00000 Natural Population -------------------------------------------------------- Core 19.99271 ( 99.9636% of 20) Valence 51.84758 ( 99.7069% of 52) Natural Minimal Basis 71.84030 ( 99.7782% of 72) Natural Rydberg Basis 0.15970 ( 0.2218% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.98)2p( 3.20)3p( 0.01) C 2 [core]2S( 0.97)2p( 3.30)3p( 0.01) C 3 [core]2S( 0.88)2p( 2.90)3p( 0.01) C 4 [core]2S( 0.97)2p( 3.30)3p( 0.01) C 5 [core]2S( 0.98)2p( 3.19)3p( 0.01) C 6 [core]2S( 0.89)2p( 3.04)3p( 0.01) N 7 [core]2S( 1.22)2p( 3.33)3p( 0.02)3d( 0.01) O 8 [core]2S( 1.88)2p( 4.54) O 9 [core]2S( 1.76)2p( 4.54)3d( 0.01) H 10 1S( 0.72) H 11 1S( 0.75) N 12 [core]2S( 1.38)2p( 4.50) H 13 1S( 0.57) H 14 1S( 0.57) H 15 1S( 0.75) H 16 1S( 0.73) 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 67.79267 4.20733 10 19 0 7 6 5 0.48 2(2) 1.90 67.79267 4.20733 10 19 0 7 6 5 0.48 3(1) 1.80 68.09656 3.90344 10 17 0 9 4 4 0.48 4(2) 1.80 68.09656 3.90344 10 17 0 9 4 4 0.48 5(1) 1.70 68.74578 3.25422 10 18 0 8 3 4 0.48 6(2) 1.70 68.37963 3.62037 10 18 0 8 3 4 0.57 7(3) 1.70 68.74578 3.25422 10 18 0 8 3 4 0.48 8(1) 1.60 69.26966 2.73034 10 19 0 7 2 4 0.48 9(2) 1.60 69.38821 2.61179 10 19 0 7 2 4 0.38 10(3) 1.60 69.02207 2.97793 10 19 0 7 2 4 0.57 11(4) 1.60 69.38821 2.61179 10 19 0 7 2 4 0.38 12(1) 1.50 69.38821 2.61179 10 19 0 7 1 4 0.38 13(2) 1.50 69.38821 2.61179 10 19 0 7 1 4 0.38 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 19.99272 ( 99.964% of 20) Valence Lewis 49.39549 ( 94.991% of 52) ================== ============================ Total Lewis 69.38821 ( 96.373% of 72) ----------------------------------------------------- Valence non-Lewis 2.50019 ( 3.472% of 72) Rydberg non-Lewis 0.11160 ( 0.155% of 72) ================== ============================ Total non-Lewis 2.61179 ( 3.627% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97337) BD ( 1) C 1 - C 2 ( 50.04%) 0.7074* C 1 s( 35.24%)p 1.84( 64.72%)d 0.00( 0.04%) -0.0002 0.5936 -0.0095 0.0001 -0.0032 -0.0324 0.8037 0.0129 0.0000 0.0000 0.0038 0.0000 0.0000 -0.0156 -0.0114 ( 49.96%) 0.7068* C 2 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) -0.0001 0.5923 -0.0085 0.0006 -0.0077 -0.0319 -0.8047 -0.0136 0.0000 0.0000 -0.0036 0.0000 0.0000 -0.0159 -0.0115 2. (1.70388) BD ( 2) C 1 - C 2 ( 46.20%) 0.6797* 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 0.9997 -0.0080 0.0000 0.0098 0.0198 0.0000 0.0000 ( 53.80%) 0.7335* C 2 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 0.9998 -0.0103 0.0000 0.0115 -0.0157 0.0000 0.0000 3. (1.97851) BD ( 1) C 1 - C 6 ( 49.14%) 0.7010* C 1 s( 33.93%)p 1.95( 66.02%)d 0.00( 0.05%) 0.0000 0.5825 -0.0070 0.0014 0.6906 -0.0051 -0.4273 -0.0258 0.0000 0.0000 -0.0156 0.0000 0.0000 0.0089 -0.0127 ( 50.86%) 0.7131* C 6 s( 37.89%)p 1.64( 62.08%)d 0.00( 0.04%) -0.0003 0.6155 0.0007 0.0011 -0.7078 -0.0089 0.3457 -0.0146 0.0000 0.0000 -0.0129 0.0000 0.0000 0.0098 -0.0105 4. (1.98046) BD ( 1) C 1 - H 16 ( 63.63%) 0.7977* C 1 s( 30.78%)p 2.25( 69.17%)d 0.00( 0.05%) 0.0003 -0.5546 -0.0125 0.0011 0.7223 -0.0100 0.4122 -0.0088 0.0000 0.0000 -0.0169 0.0000 0.0000 -0.0088 0.0122 ( 36.37%) 0.6031* H 16 s(100.00%) -1.0000 -0.0027 5. (1.98100) BD ( 1) C 2 - C 3 ( 49.21%) 0.7015* C 2 s( 34.21%)p 1.92( 65.74%)d 0.00( 0.05%) 0.0000 0.5849 -0.0065 0.0012 0.6908 -0.0028 0.4235 0.0282 0.0000 0.0000 0.0154 0.0000 0.0000 0.0092 -0.0127 ( 50.79%) 0.7127* C 3 s( 37.04%)p 1.70( 62.92%)d 0.00( 0.04%) -0.0002 0.6086 0.0039 0.0010 -0.7071 -0.0072 -0.3589 0.0206 0.0000 0.0000 0.0150 0.0000 0.0000 0.0096 -0.0108 6. (1.98110) BD ( 1) C 2 - H 15 ( 62.44%) 0.7902* C 2 s( 30.65%)p 2.26( 69.30%)d 0.00( 0.05%) 0.0003 -0.5535 -0.0120 0.0013 0.7219 -0.0049 -0.4143 0.0125 0.0000 0.0000 0.0169 0.0000 0.0000 -0.0088 0.0124 ( 37.56%) 0.6128* H 15 s(100.00%) -1.0000 -0.0014 7. (1.98105) BD ( 1) C 3 - C 4 ( 50.85%) 0.7131* C 3 s( 37.09%)p 1.70( 62.87%)d 0.00( 0.04%) -0.0002 0.6090 0.0040 0.0010 0.7068 0.0072 -0.3587 0.0207 0.0000 0.0000 -0.0149 0.0000 0.0000 0.0096 -0.0108 ( 49.15%) 0.7010* C 4 s( 34.14%)p 1.93( 65.81%)d 0.00( 0.05%) 0.0000 0.5843 -0.0068 0.0012 -0.6911 0.0026 0.4239 0.0284 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0092 -0.0126 8. (1.99297) BD ( 1) C 3 - N 12 ( 40.05%) 0.6328* C 3 s( 25.74%)p 2.88( 74.16%)d 0.00( 0.10%) -0.0001 0.5071 -0.0130 -0.0030 -0.0002 0.0001 0.8610 0.0160 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0273 -0.0169 ( 59.95%) 0.7743* N 12 s( 36.68%)p 1.73( 63.28%)d 0.00( 0.04%) 0.0001 0.6056 0.0033 0.0013 -0.0001 0.0000 -0.7955 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0139 9. (1.97394) BD ( 1) C 4 - C 5 ( 50.09%) 0.7077* C 4 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) 0.0001 -0.5926 0.0079 -0.0007 -0.0072 -0.0321 0.8044 0.0132 0.0000 0.0000 -0.0037 0.0000 0.0000 0.0159 0.0116 ( 49.91%) 0.7065* C 5 s( 35.02%)p 1.85( 64.94%)d 0.00( 0.04%) 0.0001 -0.5917 0.0097 -0.0000 -0.0025 -0.0330 -0.8051 -0.0132 0.0000 0.0000 0.0040 0.0000 0.0000 0.0158 0.0114 10. (1.69685) BD ( 2) C 4 - C 5 ( 54.33%) 0.7371* 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 0.9998 -0.0108 0.0000 -0.0118 -0.0156 0.0000 0.0000 ( 45.67%) 0.6758* C 5 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 0.9997 -0.0077 0.0000 -0.0102 0.0204 0.0000 0.0000 11. (1.98127) BD ( 1) C 4 - H 11 ( 62.45%) 0.7903* C 4 s( 30.68%)p 2.26( 69.27%)d 0.00( 0.05%) -0.0003 0.5538 0.0118 -0.0015 0.7216 -0.0045 0.4144 -0.0128 0.0000 0.0000 0.0169 0.0000 0.0000 0.0088 -0.0124 ( 37.55%) 0.6127* H 11 s(100.00%) 1.0000 0.0014 12. (1.98012) BD ( 1) C 5 - C 6 ( 49.02%) 0.7001* C 5 s( 33.92%)p 1.95( 66.03%)d 0.00( 0.05%) 0.0000 0.5823 -0.0076 0.0013 -0.6917 0.0053 -0.4256 -0.0264 0.0000 0.0000 0.0156 0.0000 0.0000 0.0093 -0.0126 ( 50.98%) 0.7140* C 6 s( 37.73%)p 1.65( 62.23%)d 0.00( 0.04%) -0.0002 0.6143 0.0002 0.0013 0.7060 0.0093 0.3513 -0.0167 0.0000 0.0000 0.0132 0.0000 0.0000 0.0094 -0.0102 13. (1.97980) BD ( 1) C 5 - H 10 ( 64.03%) 0.8002* C 5 s( 31.03%)p 2.22( 68.92%)d 0.00( 0.05%) -0.0003 0.5569 0.0129 -0.0011 0.7212 -0.0119 -0.4111 0.0070 0.0000 0.0000 -0.0166 0.0000 0.0000 0.0088 -0.0121 ( 35.97%) 0.5998* H 10 s(100.00%) 1.0000 0.0032 14. (1.98873) BD ( 1) C 6 - N 7 ( 37.30%) 0.6107* C 6 s( 24.28%)p 3.11( 75.58%)d 0.01( 0.14%) -0.0001 0.4926 -0.0102 -0.0040 0.0038 0.0053 -0.8693 -0.0100 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0322 -0.0178 ( 62.70%) 0.7919* N 7 s( 39.18%)p 1.55( 60.76%)d 0.00( 0.05%) 0.0001 0.6253 0.0284 -0.0021 0.0147 0.0056 0.7788 -0.0287 0.0000 0.0000 -0.0026 0.0000 0.0000 -0.0214 -0.0073 15. (1.99041) BD ( 1) N 7 - O 8 ( 55.27%) 0.7434* N 7 s( 28.67%)p 2.48( 71.25%)d 0.00( 0.08%) -0.0001 0.5355 0.0044 0.0028 0.7174 0.0110 -0.4443 -0.0187 0.0000 0.0000 -0.0224 0.0000 0.0000 0.0120 -0.0105 ( 44.73%) 0.6688* O 8 s( 10.10%)p 8.89( 89.74%)d 0.02( 0.17%) 0.0000 0.3148 -0.0435 0.0028 -0.8111 -0.0159 0.4891 0.0052 0.0000 0.0000 -0.0318 0.0000 0.0000 0.0165 -0.0193 16. (1.99473) BD ( 1) N 7 - O 9 ( 47.89%) 0.6920* N 7 s( 32.02%)p 2.12( 67.84%)d 0.00( 0.14%) -0.0001 -0.5641 0.0447 -0.0012 0.6933 0.0428 0.4394 0.0533 0.0000 0.0000 -0.0281 0.0000 0.0000 -0.0180 0.0158 ( 52.11%) 0.7219* O 9 s( 24.01%)p 3.16( 75.84%)d 0.01( 0.15%) -0.0000 -0.4883 0.0408 -0.0022 -0.7578 0.0185 -0.4287 0.0066 0.0000 0.0000 -0.0298 0.0000 0.0000 -0.0165 0.0173 17. (1.98823) BD ( 2) N 7 - O 9 ( 41.69%) 0.6457* N 7 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0116 0.0000 -0.0488 -0.0176 0.0000 0.0000 ( 58.31%) 0.7636* O 9 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0140 0.0000 0.0405 0.0274 0.0000 0.0000 18. (1.99414) BD ( 1) N 12 - H 13 ( 71.58%) 0.8461* N 12 s( 31.62%)p 2.16( 68.33%)d 0.00( 0.05%) -0.0001 0.5623 -0.0016 -0.0005 0.7069 -0.0007 0.4279 0.0231 0.0000 0.0000 0.0151 0.0000 0.0000 0.0087 -0.0141 ( 28.42%) 0.5331* H 13 s(100.00%) 1.0000 0.0027 19. (1.99416) BD ( 1) N 12 - H 14 ( 71.56%) 0.8459* N 12 s( 31.59%)p 2.16( 68.36%)d 0.00( 0.05%) -0.0001 0.5621 -0.0017 -0.0005 -0.7070 0.0007 0.4280 0.0232 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0088 -0.0141 ( 28.44%) 0.5333* H 14 s(100.00%) 1.0000 0.0027 20. (1.99906) 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 21. (1.99904) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 22. (1.99888) CR ( 1) C 3 s(100.00%) 1.0000 0.0003 -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. (1.99904) CR ( 1) C 4 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 24. (1.99906) CR ( 1) C 5 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 25. (1.99875) CR ( 1) C 6 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 26. (1.99950) CR ( 1) N 7 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 27. (1.99994) CR ( 1) O 8 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 28. (1.99983) CR ( 1) O 9 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 29. (1.99962) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 30. (0.94083) LP*( 1) C 3 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 0.9999 -0.0130 0.0000 -0.0000 -0.0098 0.0000 0.0000 31. (1.10670) LP ( 1) C 6 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0117 0.0000 -0.0004 0.0037 0.0000 0.0000 32. (1.98828) LP ( 1) O 8 s( 90.04%)p 0.11( 9.96%)d 0.00( 0.00%) -0.0001 0.9489 0.0056 -0.0006 0.2610 0.0027 -0.1774 -0.0020 0.0000 0.0000 -0.0021 0.0000 0.0000 0.0018 0.0006 33. (1.94659) LP ( 2) O 8 s( 0.03%)p99.99( 99.94%)d 1.23( 0.03%) -0.0001 0.0163 0.0028 -0.0009 0.5207 -0.0034 0.8534 -0.0041 0.0000 0.0000 -0.0064 0.0000 0.0000 -0.0172 -0.0009 34. (1.54507) LP ( 3) O 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0016 0.0000 -0.0227 0.0161 0.0000 0.0000 35. (1.98186) LP ( 1) O 9 s( 75.85%)p 0.32( 24.15%)d 0.00( 0.00%) -0.0003 0.8708 0.0112 -0.0008 -0.3942 0.0020 -0.2934 0.0022 0.0000 0.0000 -0.0043 0.0000 0.0000 -0.0003 0.0051 36. (1.86921) LP ( 2) O 9 s( 0.29%)p99.99( 99.61%)d 0.32( 0.09%) -0.0001 0.0536 0.0063 -0.0018 -0.5171 -0.0047 0.8536 0.0084 0.0000 0.0000 0.0125 0.0000 0.0000 -0.0280 -0.0020 37. (1.82305) LP ( 1) N 12 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0178 0.0000 -0.0000 -0.0032 0.0000 0.0000 38. (0.00445) RY*( 1) C 1 s( 0.15%)p99.99( 94.88%)d32.81( 4.97%) -0.0000 -0.0118 0.0284 0.0239 -0.0284 -0.6727 -0.0076 -0.7039 -0.0000 -0.0000 -0.1960 -0.0000 -0.0000 -0.1036 0.0239 39. (0.00345) RY*( 2) C 1 s( 0.02%)p99.99( 98.40%)d65.14( 1.58%) -0.0000 -0.0095 0.0123 0.0015 0.0069 -0.7026 -0.0309 0.6995 -0.0000 -0.0000 -0.1177 -0.0000 -0.0000 0.0411 0.0144 40. (0.00089) RY*( 3) C 1 s( 0.00%)p 1.00( 25.08%)d 2.99( 74.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0139 -0.5006 0.0000 -0.4645 0.7303 0.0000 0.0000 41. (0.00038) RY*( 4) C 1 s( 0.00%)p 1.00( 68.72%)d 0.46( 31.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0043 0.8290 0.0000 -0.0144 0.5591 0.0000 0.0000 42. (0.00027) RY*( 5) C 1 s( 95.29%)p 0.00( 0.06%)d 0.05( 4.65%) 0.0000 0.0023 0.9716 0.0946 0.0148 0.0042 0.0137 -0.0124 0.0000 0.0000 0.0717 0.0000 0.0000 0.2033 -0.0027 43. (0.00008) RY*( 6) C 1 s( 3.46%)p 0.23( 0.78%)d27.71( 95.76%) 44. (0.00003) RY*( 7) C 1 s( 65.75%)p 0.00( 0.15%)d 0.52( 34.11%) 45. (0.00004) RY*( 8) C 1 s( 2.43%)p 2.40( 5.82%)d37.82( 91.76%) 46. (0.00001) RY*( 9) C 1 s( 0.00%)p 1.00( 6.24%)d15.02( 93.76%) 47. (0.00001) RY*(10) C 1 s( 32.94%)p 0.00( 0.02%)d 2.04( 67.04%) 48. (0.00398) RY*( 1) C 2 s( 0.06%)p99.99( 92.94%)d99.99( 7.00%) -0.0000 -0.0143 0.0156 0.0126 -0.0233 -0.8372 0.0153 0.4771 -0.0000 -0.0000 0.2379 -0.0000 -0.0000 -0.1117 0.0304 49. (0.00245) RY*( 2) C 2 s( 0.05%)p99.99( 97.98%)d39.98( 1.97%) 0.0000 0.0074 0.0208 -0.0023 -0.0206 0.4921 -0.0257 0.8582 0.0000 0.0000 -0.0511 0.0000 0.0000 -0.1306 -0.0057 50. (0.00048) RY*( 3) C 2 s( 0.00%)p 1.00( 8.58%)d10.66( 91.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0096 0.2927 0.0000 0.5232 0.8003 0.0000 0.0000 51. (0.00042) RY*( 4) C 2 s( 0.00%)p 1.00( 85.39%)d 0.17( 14.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.9240 0.0000 0.0603 -0.3775 0.0000 0.0000 52. (0.00028) RY*( 5) C 2 s( 96.14%)p 0.00( 0.19%)d 0.04( 3.68%) 0.0000 0.0016 0.9717 0.1309 0.0164 -0.0390 -0.0086 -0.0011 0.0000 0.0000 -0.1773 0.0000 0.0000 0.0652 0.0333 53. (0.00008) RY*( 6) C 2 s( 5.95%)p 0.33( 1.98%)d15.47( 92.07%) 54. (0.00004) RY*( 7) C 2 s( 60.79%)p 0.01( 0.67%)d 0.63( 38.54%) 55. (0.00001) RY*( 8) C 2 s( 19.90%)p 0.29( 5.83%)d 3.73( 74.27%) 56. (0.00002) RY*( 9) C 2 s( 0.00%)p 1.00( 6.07%)d15.47( 93.93%) 57. (0.00001) RY*(10) C 2 s( 17.16%)p 0.03( 0.51%)d 4.80( 82.33%) 58. (0.00658) RY*( 1) C 3 s( 0.00%)p 1.00( 96.46%)d 0.04( 3.54%) -0.0000 -0.0000 0.0004 -0.0001 0.0060 -0.9821 0.0001 0.0021 -0.0000 -0.0000 -0.1882 -0.0000 -0.0000 0.0003 0.0001 59. (0.00437) RY*( 2) C 3 s( 4.35%)p19.65( 85.49%)d 2.33( 10.16%) -0.0000 -0.0288 0.2062 -0.0126 -0.0001 0.0021 0.0137 0.9245 0.0000 0.0000 0.0003 0.0000 0.0000 0.3156 0.0444 60. (0.00146) RY*( 3) C 3 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 -0.0726 0.0000 -0.0014 0.9973 0.0000 0.0000 61. (0.00060) RY*( 4) C 3 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0086 0.0000 1.0000 0.0008 0.0000 0.0000 62. (0.00023) RY*( 5) C 3 s( 85.59%)p 0.09( 7.71%)d 0.08( 6.71%) 0.0000 0.0153 0.9181 -0.1125 -0.0001 0.0000 0.0190 -0.2769 0.0000 0.0000 -0.0008 0.0000 0.0000 0.1814 0.1848 63. (0.00015) RY*( 6) C 3 s( 0.00%)p 1.00( 3.59%)d26.87( 96.41%) -0.0000 -0.0003 0.0064 0.0022 -0.0226 0.1880 -0.0007 0.0066 -0.0000 -0.0000 -0.9816 -0.0000 -0.0000 -0.0233 -0.0022 64. (0.00012) RY*( 7) C 3 s( 7.90%)p 0.84( 6.62%)d10.82( 85.48%) 0.0000 -0.0121 0.2805 0.0139 0.0005 -0.0044 -0.0244 0.2561 0.0000 0.0000 0.0248 0.0000 0.0000 -0.9193 -0.0953 65. (0.00011) RY*( 8) C 3 s( 0.00%)p 1.00( 99.47%)d 0.01( 0.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0137 0.9972 0.0000 0.0085 0.0725 0.0000 0.0000 66. (0.00006) RY*( 9) C 3 s( 77.62%)p 0.00( 0.00%)d 0.29( 22.37%) 67. (0.00001) RY*(10) C 3 s( 24.67%)p 0.01( 0.19%)d 3.05( 75.14%) 68. (0.00396) RY*( 1) C 4 s( 0.06%)p99.99( 92.88%)d99.99( 7.06%) 0.0000 -0.0144 0.0158 0.0132 0.0234 0.8310 0.0153 0.4874 0.0000 0.0000 -0.2384 0.0000 0.0000 -0.1131 0.0304 69. (0.00242) RY*( 2) C 4 s( 0.03%)p99.99( 98.01%)d63.24( 1.96%) 0.0000 0.0075 0.0157 -0.0027 0.0208 -0.5022 -0.0256 0.8525 0.0000 0.0000 0.0537 0.0000 0.0000 -0.1292 -0.0048 70. (0.00050) RY*( 3) C 4 s( 0.00%)p 1.00( 23.14%)d 3.32( 76.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.4809 0.0000 -0.5105 0.7127 0.0000 0.0000 71. (0.00039) RY*( 4) C 4 s( 0.00%)p 1.00( 71.01%)d 0.41( 28.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.8426 0.0000 0.0446 -0.5366 0.0000 0.0000 72. (0.00028) RY*( 5) C 4 s( 96.00%)p 0.00( 0.17%)d 0.04( 3.83%) -0.0000 0.0017 0.9691 0.1444 -0.0166 0.0377 -0.0075 0.0009 0.0000 0.0000 0.1852 0.0000 0.0000 0.0483 0.0406 73. (0.00008) RY*( 6) C 4 s( 6.69%)p 0.30( 2.00%)d13.65( 91.31%) 74. (0.00004) RY*( 7) C 4 s( 63.43%)p 0.01( 0.63%)d 0.57( 35.94%) 75. (0.00001) RY*( 8) C 4 s( 12.23%)p 0.52( 6.36%)d 6.66( 81.41%) 76. (0.00002) RY*( 9) C 4 s( 0.00%)p 1.00( 5.89%)d15.97( 94.11%) 77. (0.00001) RY*(10) C 4 s( 21.61%)p 0.00( 0.03%)d 3.63( 78.36%) 78. (0.00452) RY*( 1) C 5 s( 0.23%)p99.99( 95.50%)d18.55( 4.27%) -0.0000 -0.0121 0.0408 0.0222 0.0283 0.6784 -0.0075 -0.7028 -0.0000 -0.0000 0.1814 -0.0000 -0.0000 -0.0947 0.0286 79. (0.00353) RY*( 2) C 5 s( 0.01%)p99.99( 98.31%)d99.99( 1.68%) 0.0000 0.0081 0.0065 0.0039 0.0050 -0.6985 0.0329 -0.7029 -0.0000 -0.0000 -0.1259 -0.0000 -0.0000 -0.0293 -0.0104 80. (0.00088) RY*( 3) C 5 s( 0.00%)p 1.00( 23.96%)d 3.17( 76.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0142 -0.4893 0.0000 0.4623 0.7394 0.0000 0.0000 81. (0.00035) RY*( 4) C 5 s( 0.00%)p 1.00( 69.27%)d 0.44( 30.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0050 0.8323 0.0000 -0.0057 0.5543 0.0000 0.0000 82. (0.00028) RY*( 5) C 5 s( 93.77%)p 0.00( 0.06%)d 0.07( 6.17%) 0.0000 0.0023 0.9644 0.0878 -0.0160 0.0065 0.0136 0.0098 0.0000 0.0000 -0.0889 0.0000 0.0000 0.2320 -0.0028 83. (0.00008) RY*( 6) C 5 s( 2.70%)p 0.29( 0.79%)d35.70( 96.51%) 84. (0.00005) RY*( 7) C 5 s( 18.05%)p 0.19( 3.48%)d 4.35( 78.48%) 85. (0.00003) RY*( 8) C 5 s( 52.27%)p 0.04( 1.93%)d 0.88( 45.80%) 86. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 6.82%)d13.67( 93.18%) 87. (0.00001) RY*(10) C 5 s( 33.00%)p 0.00( 0.04%)d 2.03( 66.95%) 88. (0.00712) RY*( 1) C 6 s( 0.01%)p 1.00( 98.21%)d 0.02( 1.79%) 0.0000 0.0064 -0.0043 0.0013 -0.0094 0.9066 0.0084 0.3999 0.0000 0.0000 -0.0945 0.0000 0.0000 -0.0938 -0.0125 89. (0.00505) RY*( 2) C 6 s( 2.99%)p29.86( 89.38%)d 2.55( 7.62%) -0.0000 -0.0194 0.1715 -0.0120 -0.0059 0.4039 -0.0114 -0.8547 -0.0000 -0.0000 -0.0266 -0.0000 -0.0000 0.2738 0.0241 90. (0.00074) RY*( 3) C 6 s( 95.30%)p 0.04( 3.49%)d 0.01( 1.21%) 0.0000 0.0094 0.9762 -0.0000 0.0035 -0.0783 -0.0098 0.1693 0.0000 0.0000 -0.1039 0.0000 0.0000 0.0202 0.0299 91. (0.00075) RY*( 4) C 6 s( 0.00%)p 1.00( 84.18%)d 0.19( 15.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.9174 0.0000 -0.1921 -0.3483 0.0000 0.0000 92. (0.00060) RY*( 5) C 6 s( 0.00%)p 1.00( 2.66%)d36.59( 97.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 0.1631 0.0000 0.9803 -0.1110 0.0000 0.0000 93. (0.00039) RY*( 6) C 6 s( 0.00%)p 1.00( 13.16%)d 6.60( 86.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.3628 0.0000 0.0451 0.9308 0.0000 0.0000 94. (0.00027) RY*( 7) C 6 s( 2.43%)p 0.36( 0.86%)d39.72( 96.70%) 0.0000 0.0003 0.1118 0.1088 -0.0192 0.0905 0.0008 0.0096 0.0000 0.0000 0.9806 0.0000 0.0000 -0.0732 -0.0069 95. (0.00018) RY*( 8) C 6 s( 0.58%)p13.56( 7.92%)d99.99( 91.50%) 0.0000 -0.0152 0.0684 -0.0304 0.0004 0.0165 0.0330 -0.2789 -0.0000 -0.0000 -0.0740 -0.0000 -0.0000 -0.9265 -0.2263 96. (0.00005) RY*( 9) C 6 s( 69.50%)p 0.00( 0.17%)d 0.44( 30.33%) 97. (0.00001) RY*(10) C 6 s( 29.28%)p 0.00( 0.08%)d 2.41( 70.64%) 98. (0.01300) RY*( 1) N 7 s( 3.16%)p30.34( 95.97%)d 0.27( 0.86%) -0.0000 0.0345 0.1713 0.0333 -0.0513 0.9185 -0.0291 0.3356 0.0000 0.0000 -0.0681 0.0000 0.0000 -0.0632 0.0005 99. (0.00580) RY*( 2) N 7 s( 0.40%)p99.99( 42.72%)d99.99( 56.88%) 0.0000 0.0336 -0.0262 0.0470 0.0020 -0.2496 -0.0204 0.6037 0.0000 0.0000 0.2504 0.0000 0.0000 -0.7107 0.0300 100. (0.00540) RY*( 3) N 7 s( 0.00%)p 1.00( 9.48%)d 9.55( 90.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0448 -0.3046 0.0000 0.9422 0.1322 0.0000 0.0000 101. (0.00313) RY*( 4) N 7 s( 9.15%)p 4.50( 41.18%)d 5.43( 49.66%) -0.0000 0.0286 0.2806 0.1096 -0.0315 -0.2864 -0.0018 0.5734 0.0000 0.0000 -0.5869 0.0000 0.0000 0.3744 -0.1094 102. (0.00130) RY*( 5) N 7 s( 0.00%)p 1.00( 25.03%)d 2.99( 74.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0229 0.4998 0.0000 0.0392 0.8650 0.0000 0.0000 103. (0.00124) RY*( 6) N 7 s( 2.83%)p 3.40( 9.62%)d30.92( 87.55%) 0.0000 0.0133 0.1390 0.0939 0.0193 -0.0462 0.0127 0.3057 0.0000 0.0000 0.7604 0.0000 0.0000 0.5432 -0.0481 104. (0.00020) RY*( 7) N 7 s( 76.32%)p 0.03( 2.51%)d 0.28( 21.16%) -0.0000 0.0044 0.7615 -0.4282 -0.0197 -0.0846 -0.0344 -0.1282 0.0000 0.0000 0.0575 0.0000 0.0000 -0.0954 0.4464 105. (0.00008) RY*( 8) N 7 s( 71.12%)p 0.11( 8.14%)d 0.29( 20.74%) 106. (0.00004) RY*( 9) N 7 s( 0.00%)p 1.00( 65.76%)d 0.52( 34.24%) 107. (0.00001) RY*(10) N 7 s( 37.13%)p 0.00( 0.00%)d 1.69( 62.87%) 108. (0.00161) RY*( 1) O 8 s( 71.62%)p 0.35( 25.02%)d 0.05( 3.36%) 0.0000 0.0054 0.8381 0.1174 -0.0335 0.4112 0.0173 -0.2822 0.0000 0.0000 -0.1780 0.0000 0.0000 0.0373 -0.0227 109. (0.00095) RY*( 2) O 8 s( 0.40%)p99.99( 96.12%)d 8.82( 3.49%) -0.0000 -0.0021 -0.0191 0.0598 0.0038 -0.5300 -0.0041 -0.8248 -0.0000 -0.0000 0.0665 -0.0000 -0.0000 0.1742 0.0097 110. (0.00066) RY*( 3) O 8 s( 0.00%)p 1.00( 94.06%)d 0.06( 5.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0050 0.9698 0.0000 -0.2285 0.0851 0.0000 0.0000 111. (0.00003) RY*( 4) O 8 s( 5.44%)p 7.32( 39.86%)d10.05( 54.69%) 112. (0.00000) RY*( 5) O 8 s( 22.57%)p 1.44( 32.51%)d 1.99( 44.92%) 113. (0.00000) RY*( 6) O 8 s( 99.59%)p 0.00( 0.37%)d 0.00( 0.04%) 114. (0.00001) RY*( 7) O 8 s( 0.00%)p 1.00( 0.60%)d99.99( 99.40%) 115. (0.00000) RY*( 8) O 8 s( 0.00%)p 1.00( 5.43%)d17.43( 94.57%) 116. (0.00001) RY*( 9) O 8 s( 0.15%)p43.03( 6.44%)d99.99( 93.41%) 117. (0.00000) RY*(10) O 8 s( 0.07%)p 0.66( 0.04%)d99.99( 99.89%) 118. (0.00249) RY*( 1) O 9 s( 1.13%)p83.43( 94.61%)d 3.75( 4.25%) 0.0000 -0.0027 0.0813 0.0687 0.0014 -0.4965 -0.0030 0.8364 0.0000 0.0000 -0.0596 0.0000 0.0000 0.1961 0.0232 119. (0.00204) RY*( 2) O 9 s( 0.00%)p 1.00( 92.11%)d 0.09( 7.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0270 0.9594 0.0000 -0.2568 -0.1140 0.0000 0.0000 120. (0.00070) RY*( 3) O 9 s( 69.82%)p 0.31( 21.91%)d 0.12( 8.28%) -0.0000 0.0077 0.7847 0.2870 0.0306 0.4367 0.0114 0.1652 0.0000 0.0000 0.2804 0.0000 0.0000 0.0565 0.0303 121. (0.00006) RY*( 4) O 9 s( 5.82%)p10.14( 58.98%)d 6.05( 35.20%) 122. (0.00003) RY*( 5) O 9 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 123. (0.00001) RY*( 6) O 9 s( 24.46%)p 0.78( 19.20%)d 2.30( 56.33%) 124. (0.00001) RY*( 7) O 9 s( 0.41%)p 8.91( 3.61%)d99.99( 95.98%) 125. (0.00001) RY*( 8) O 9 s( 98.12%)p 0.02( 1.64%)d 0.00( 0.24%) 126. (0.00000) RY*( 9) O 9 s( 0.00%)p 1.00( 7.50%)d12.33( 92.50%) 127. (0.00000) RY*(10) O 9 s( 0.09%)p 4.84( 0.44%)d99.99( 99.46%) 128. (0.00171) RY*( 1) H 10 s(100.00%) -0.0032 1.0000 129. (0.00078) RY*( 1) H 11 s(100.00%) -0.0014 1.0000 130. (0.00146) RY*( 1) N 12 s( 0.00%)p 1.00( 88.27%)d 0.13( 11.73%) 0.0000 0.0000 -0.0003 0.0003 -0.0083 -0.9395 -0.0000 -0.0003 -0.0000 -0.0000 0.3424 -0.0000 -0.0000 0.0003 0.0001 131. (0.00110) RY*( 2) N 12 s( 0.00%)p 1.00( 86.67%)d 0.15( 13.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.9308 0.0000 0.0000 -0.3651 0.0000 0.0000 132. (0.00012) RY*( 3) N 12 s( 8.41%)p10.68( 89.87%)d 0.20( 1.71%) -0.0000 -0.0237 0.2880 -0.0249 0.0001 -0.0007 -0.0197 0.9478 0.0000 0.0000 -0.0006 0.0000 0.0000 -0.1027 -0.0811 133. (0.00003) RY*( 4) N 12 s( 60.13%)p 0.05( 2.99%)d 0.61( 36.88%) 134. (0.00002) RY*( 5) N 12 s( 19.82%)p 0.13( 2.58%)d 3.91( 77.59%) 135. (0.00001) RY*( 6) N 12 s( 0.01%)p 1.00( 11.77%)d 7.50( 88.22%) 136. (0.00001) RY*( 7) N 12 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 137. (0.00000) RY*( 8) N 12 s( 0.00%)p 1.00( 13.33%)d 6.50( 86.67%) 138. (0.00000) RY*( 9) N 12 s( 79.43%)p 0.01( 0.47%)d 0.25( 20.10%) 139. (0.00000) RY*(10) N 12 s( 32.31%)p 0.13( 4.07%)d 1.97( 63.62%) 140. (0.00079) RY*( 1) H 13 s(100.00%) -0.0027 1.0000 141. (0.00079) RY*( 1) H 14 s(100.00%) -0.0027 1.0000 142. (0.00079) RY*( 1) H 15 s(100.00%) -0.0014 1.0000 143. (0.00147) RY*( 1) H 16 s(100.00%) -0.0027 1.0000 144. (0.01052) BD*( 1) C 1 - C 2 ( 49.96%) 0.7068* C 1 s( 35.24%)p 1.84( 64.72%)d 0.00( 0.04%) 0.0002 -0.5936 0.0095 -0.0001 0.0032 0.0324 -0.8037 -0.0129 -0.0000 -0.0000 -0.0038 -0.0000 -0.0000 0.0156 0.0114 ( 50.04%) -0.7074* C 2 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) 0.0001 -0.5923 0.0085 -0.0006 0.0077 0.0319 0.8047 0.0136 -0.0000 -0.0000 0.0036 -0.0000 -0.0000 0.0159 0.0115 145. (0.29848) BD*( 2) C 1 - C 2 ( 53.80%) 0.7335* 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 0.9997 -0.0080 0.0000 0.0098 0.0198 0.0000 0.0000 ( 46.20%) -0.6797* C 2 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 0.9998 -0.0103 0.0000 0.0115 -0.0157 0.0000 0.0000 146. (0.01881) BD*( 1) C 1 - C 6 ( 50.86%) 0.7131* C 1 s( 33.93%)p 1.95( 66.02%)d 0.00( 0.05%) 0.0000 0.5825 -0.0070 0.0014 0.6906 -0.0051 -0.4273 -0.0258 0.0000 0.0000 -0.0156 0.0000 0.0000 0.0089 -0.0127 ( 49.14%) -0.7010* C 6 s( 37.89%)p 1.64( 62.08%)d 0.00( 0.04%) -0.0003 0.6155 0.0007 0.0011 -0.7078 -0.0089 0.3457 -0.0146 0.0000 0.0000 -0.0129 0.0000 0.0000 0.0098 -0.0105 147. (0.01128) BD*( 1) C 1 - H 16 ( 36.37%) 0.6031* C 1 s( 30.78%)p 2.25( 69.17%)d 0.00( 0.05%) -0.0003 0.5546 0.0125 -0.0011 -0.7223 0.0100 -0.4122 0.0088 -0.0000 -0.0000 0.0169 -0.0000 -0.0000 0.0088 -0.0122 ( 63.63%) -0.7977* H 16 s(100.00%) 1.0000 0.0027 148. (0.01762) BD*( 1) C 2 - C 3 ( 50.79%) 0.7127* C 2 s( 34.21%)p 1.92( 65.74%)d 0.00( 0.05%) 0.0000 0.5849 -0.0065 0.0012 0.6908 -0.0028 0.4235 0.0282 0.0000 0.0000 0.0154 0.0000 0.0000 0.0092 -0.0127 ( 49.21%) -0.7015* C 3 s( 37.04%)p 1.70( 62.92%)d 0.00( 0.04%) -0.0002 0.6086 0.0039 0.0010 -0.7071 -0.0072 -0.3589 0.0206 0.0000 0.0000 0.0150 0.0000 0.0000 0.0096 -0.0108 149. (0.01024) BD*( 1) C 2 - H 15 ( 37.56%) 0.6128* C 2 s( 30.65%)p 2.26( 69.30%)d 0.00( 0.05%) -0.0003 0.5535 0.0120 -0.0013 -0.7219 0.0049 0.4143 -0.0125 -0.0000 -0.0000 -0.0169 -0.0000 -0.0000 0.0088 -0.0124 ( 62.44%) -0.7902* H 15 s(100.00%) 1.0000 0.0014 150. (0.01769) BD*( 1) C 3 - C 4 ( 49.15%) 0.7010* C 3 s( 37.09%)p 1.70( 62.87%)d 0.00( 0.04%) 0.0002 -0.6090 -0.0040 -0.0010 -0.7068 -0.0072 0.3587 -0.0207 -0.0000 -0.0000 0.0149 -0.0000 -0.0000 -0.0096 0.0108 ( 50.85%) -0.7131* C 4 s( 34.14%)p 1.93( 65.81%)d 0.00( 0.05%) -0.0000 -0.5843 0.0068 -0.0012 0.6911 -0.0026 -0.4239 -0.0284 -0.0000 -0.0000 0.0154 -0.0000 -0.0000 -0.0092 0.0126 151. (0.02160) BD*( 1) C 3 - N 12 ( 59.95%) 0.7743* C 3 s( 25.74%)p 2.88( 74.16%)d 0.00( 0.10%) -0.0001 0.5071 -0.0130 -0.0030 -0.0002 0.0001 0.8610 0.0160 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0273 -0.0169 ( 40.05%) -0.6328* N 12 s( 36.68%)p 1.73( 63.28%)d 0.00( 0.04%) 0.0001 0.6056 0.0033 0.0013 -0.0001 0.0000 -0.7955 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0139 152. (0.01077) BD*( 1) C 4 - C 5 ( 49.91%) 0.7065* C 4 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) -0.0001 0.5926 -0.0079 0.0007 0.0072 0.0321 -0.8044 -0.0132 -0.0000 -0.0000 0.0037 -0.0000 -0.0000 -0.0159 -0.0116 ( 50.09%) -0.7077* C 5 s( 35.02%)p 1.85( 64.94%)d 0.00( 0.04%) -0.0001 0.5917 -0.0097 0.0000 0.0025 0.0330 0.8051 0.0132 -0.0000 -0.0000 -0.0040 -0.0000 -0.0000 -0.0158 -0.0114 153. (0.29009) BD*( 2) C 4 - C 5 ( 45.67%) 0.6758* 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 -0.9998 0.0108 -0.0000 0.0118 0.0156 -0.0000 -0.0000 ( 54.33%) -0.7371* C 5 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 -0.9997 0.0077 -0.0000 0.0102 -0.0204 -0.0000 -0.0000 154. (0.01025) BD*( 1) C 4 - H 11 ( 37.55%) 0.6127* C 4 s( 30.68%)p 2.26( 69.27%)d 0.00( 0.05%) 0.0003 -0.5538 -0.0118 0.0015 -0.7216 0.0045 -0.4144 0.0128 -0.0000 -0.0000 -0.0169 -0.0000 -0.0000 -0.0088 0.0124 ( 62.45%) -0.7903* H 11 s(100.00%) -1.0000 -0.0014 155. (0.01822) BD*( 1) C 5 - C 6 ( 50.98%) 0.7140* C 5 s( 33.92%)p 1.95( 66.03%)d 0.00( 0.05%) 0.0000 0.5823 -0.0076 0.0013 -0.6917 0.0053 -0.4256 -0.0264 0.0000 0.0000 0.0156 0.0000 0.0000 0.0093 -0.0126 ( 49.02%) -0.7001* C 6 s( 37.73%)p 1.65( 62.23%)d 0.00( 0.04%) -0.0002 0.6143 0.0002 0.0013 0.7060 0.0093 0.3513 -0.0167 0.0000 0.0000 0.0132 0.0000 0.0000 0.0094 -0.0102 156. (0.01154) BD*( 1) C 5 - H 10 ( 35.97%) 0.5998* C 5 s( 31.03%)p 2.22( 68.92%)d 0.00( 0.05%) 0.0003 -0.5569 -0.0129 0.0011 -0.7212 0.0119 0.4111 -0.0070 -0.0000 -0.0000 0.0166 -0.0000 -0.0000 -0.0088 0.0121 ( 64.03%) -0.8002* H 10 s(100.00%) -1.0000 -0.0032 157. (0.08501) BD*( 1) C 6 - N 7 ( 62.70%) 0.7919* C 6 s( 24.28%)p 3.11( 75.58%)d 0.01( 0.14%) -0.0001 0.4926 -0.0102 -0.0040 0.0038 0.0053 -0.8693 -0.0100 0.0000 0.0000 -0.0007 0.0000 0.0000 -0.0322 -0.0178 ( 37.30%) -0.6107* N 7 s( 39.18%)p 1.55( 60.76%)d 0.00( 0.05%) 0.0001 0.6253 0.0284 -0.0021 0.0147 0.0056 0.7788 -0.0287 0.0000 0.0000 -0.0026 0.0000 0.0000 -0.0214 -0.0073 158. (0.09856) BD*( 1) N 7 - O 8 ( 44.73%) 0.6688* N 7 s( 28.67%)p 2.48( 71.25%)d 0.00( 0.08%) 0.0001 -0.5355 -0.0044 -0.0028 -0.7174 -0.0110 0.4443 0.0187 -0.0000 -0.0000 0.0224 -0.0000 -0.0000 -0.0120 0.0105 ( 55.27%) -0.7434* O 8 s( 10.10%)p 8.89( 89.74%)d 0.02( 0.17%) -0.0000 -0.3148 0.0435 -0.0028 0.8111 0.0159 -0.4891 -0.0052 -0.0000 -0.0000 0.0318 -0.0000 -0.0000 -0.0165 0.0193 159. (0.03263) BD*( 1) N 7 - O 9 ( 52.11%) 0.7219* N 7 s( 32.02%)p 2.12( 67.84%)d 0.00( 0.14%) -0.0001 -0.5641 0.0447 -0.0012 0.6933 0.0428 0.4394 0.0533 0.0000 0.0000 -0.0281 0.0000 0.0000 -0.0180 0.0158 ( 47.89%) -0.6920* O 9 s( 24.01%)p 3.16( 75.84%)d 0.01( 0.15%) -0.0000 -0.4883 0.0408 -0.0022 -0.7578 0.0185 -0.4287 0.0066 0.0000 0.0000 -0.0298 0.0000 0.0000 -0.0165 0.0173 160. (0.58794) BD*( 2) N 7 - O 9 ( 58.31%) 0.7636* N 7 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0116 0.0000 -0.0488 -0.0176 0.0000 0.0000 ( 41.69%) -0.6457* O 9 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0140 0.0000 0.0405 0.0274 0.0000 0.0000 161. (0.00403) BD*( 1) N 12 - H 13 ( 28.42%) 0.5331* N 12 s( 31.62%)p 2.16( 68.33%)d 0.00( 0.05%) 0.0001 -0.5623 0.0016 0.0005 -0.7069 0.0007 -0.4279 -0.0231 -0.0000 -0.0000 -0.0151 -0.0000 -0.0000 -0.0087 0.0141 ( 71.58%) -0.8461* H 13 s(100.00%) -1.0000 -0.0027 162. (0.00406) BD*( 1) N 12 - H 14 ( 28.44%) 0.5333* N 12 s( 31.59%)p 2.16( 68.36%)d 0.00( 0.05%) 0.0001 -0.5621 0.0017 0.0005 0.7070 -0.0007 -0.4280 -0.0232 -0.0000 -0.0000 0.0151 -0.0000 -0.0000 -0.0088 0.0141 ( 71.56%) -0.8459* H 14 s(100.00%) -1.0000 -0.0027 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 90.0 90.0 92.5 2.5 90.0 267.2 2.8 2. BD ( 2) C 1 - C 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - C 6 90.0 330.0 90.0 326.5 3.5 90.0 155.2 5.2 5. BD ( 1) C 2 - C 3 90.0 30.0 90.0 33.3 3.3 90.0 205.3 4.7 7. BD ( 1) C 3 - C 4 90.0 330.0 90.0 334.7 4.7 90.0 146.7 3.3 9. BD ( 1) C 4 - C 5 90.0 270.0 90.0 272.8 2.8 90.0 87.5 2.5 10. BD ( 2) C 4 - C 5 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) C 5 - C 6 90.0 210.0 90.0 213.4 3.4 90.0 25.1 4.9 14. BD ( 1) C 6 - N 7 90.0 270.0 -- -- -- 90.0 88.4 1.6 15. BD ( 1) N 7 - O 8 90.0 330.0 90.0 327.6 2.4 -- -- -- 16. BD ( 1) N 7 - O 9 90.0 210.0 90.0 213.8 3.8 -- -- -- 17. BD ( 2) N 7 - O 9 90.0 210.0 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) N 12 - H 13 90.0 30.0 90.0 32.6 2.6 -- -- -- 19. BD ( 1) N 12 - H 14 90.0 150.0 90.0 147.4 2.6 -- -- -- 30. LP*( 1) C 3 -- -- 0.0 0.0 -- -- -- -- 31. LP ( 1) C 6 -- -- 0.0 0.0 -- -- -- -- 33. LP ( 2) O 8 -- -- 90.0 58.7 -- -- -- -- 34. LP ( 3) O 8 -- -- 0.0 0.0 -- -- -- -- 36. LP ( 2) O 9 -- -- 90.0 121.2 -- -- -- -- 37. LP ( 1) N 12 -- -- 0.0 0.0 -- -- -- -- 145. BD*( 2) C 1 - C 2 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 153. BD*( 2) C 4 - C 5 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 160. BD*( 2) N 7 - O 9 90.0 210.0 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 / 58. RY*( 1) C 3 1.92 1.72 0.052 1. BD ( 1) C 1 - C 2 / 59. RY*( 2) C 3 0.61 1.93 0.031 1. BD ( 1) C 1 - C 2 / 88. RY*( 1) C 6 2.24 1.76 0.056 1. BD ( 1) C 1 - C 2 /146. BD*( 1) C 1 - C 6 2.13 1.21 0.045 1. BD ( 1) C 1 - C 2 /147. BD*( 1) C 1 - H 16 0.96 1.16 0.030 1. BD ( 1) C 1 - C 2 /148. BD*( 1) C 2 - C 3 2.15 1.21 0.046 1. BD ( 1) C 1 - C 2 /149. BD*( 1) C 2 - H 15 0.98 1.14 0.030 1. BD ( 1) C 1 - C 2 /151. BD*( 1) C 3 - N 12 4.01 0.98 0.056 1. BD ( 1) C 1 - C 2 /157. BD*( 1) C 6 - N 7 4.51 0.94 0.059 2. BD ( 2) C 1 - C 2 / 30. LP*( 1) C 3 53.89 0.13 0.092 2. BD ( 2) C 1 - C 2 / 31. LP ( 1) C 6 41.78 0.12 0.082 3. BD ( 1) C 1 - C 6 / 48. RY*( 1) C 2 0.79 1.96 0.035 3. BD ( 1) C 1 - C 6 / 49. RY*( 2) C 2 1.27 1.43 0.038 3. BD ( 1) C 1 - C 6 / 78. RY*( 1) C 5 0.69 1.90 0.032 3. BD ( 1) C 1 - C 6 / 98. RY*( 1) N 7 1.40 1.78 0.045 3. BD ( 1) C 1 - C 6 /144. BD*( 1) C 1 - C 2 1.64 1.23 0.040 3. BD ( 1) C 1 - C 6 /147. BD*( 1) C 1 - H 16 1.07 1.17 0.032 3. BD ( 1) C 1 - C 6 /149. BD*( 1) C 2 - H 15 1.87 1.16 0.042 3. BD ( 1) C 1 - C 6 /155. BD*( 1) C 5 - C 6 3.01 1.23 0.054 3. BD ( 1) C 1 - C 6 /156. BD*( 1) C 5 - H 10 1.71 1.18 0.040 3. BD ( 1) C 1 - C 6 /158. BD*( 1) N 7 - O 8 1.84 0.84 0.036 4. BD ( 1) C 1 - H 16 / 48. RY*( 1) C 2 0.99 1.78 0.038 4. BD ( 1) C 1 - H 16 / 89. RY*( 2) C 6 1.37 1.69 0.043 4. BD ( 1) C 1 - H 16 /144. BD*( 1) C 1 - C 2 0.71 1.06 0.025 4. BD ( 1) C 1 - H 16 /146. BD*( 1) C 1 - C 6 0.66 1.05 0.024 4. BD ( 1) C 1 - H 16 /148. BD*( 1) C 2 - C 3 3.52 1.05 0.054 4. BD ( 1) C 1 - H 16 /155. BD*( 1) C 5 - C 6 3.81 1.05 0.057 4. BD ( 1) C 1 - H 16 /157. BD*( 1) C 6 - N 7 0.51 0.79 0.018 5. BD ( 1) C 2 - C 3 / 39. RY*( 2) C 1 1.99 1.46 0.048 5. BD ( 1) C 2 - C 3 / 68. RY*( 1) C 4 0.55 1.96 0.029 5. BD ( 1) C 2 - C 3 / 69. RY*( 2) C 4 0.78 1.43 0.030 5. BD ( 1) C 2 - C 3 /130. RY*( 1) N 12 0.61 2.15 0.033 5. BD ( 1) C 2 - C 3 /144. BD*( 1) C 1 - C 2 1.76 1.23 0.042 5. BD ( 1) C 2 - C 3 /147. BD*( 1) C 1 - H 16 1.70 1.17 0.040 5. BD ( 1) C 2 - C 3 /149. BD*( 1) C 2 - H 15 1.05 1.16 0.031 5. BD ( 1) C 2 - C 3 /150. BD*( 1) C 3 - C 4 2.59 1.23 0.050 5. BD ( 1) C 2 - C 3 /154. BD*( 1) C 4 - H 11 1.83 1.16 0.041 5. BD ( 1) C 2 - C 3 /161. BD*( 1) N 12 - H 13 1.02 1.07 0.030 6. BD ( 1) C 2 - H 15 / 38. RY*( 1) C 1 0.97 1.73 0.037 6. BD ( 1) C 2 - H 15 / 59. RY*( 2) C 3 1.45 1.77 0.045 6. BD ( 1) C 2 - H 15 /144. BD*( 1) C 1 - C 2 0.75 1.06 0.025 6. BD ( 1) C 2 - H 15 /146. BD*( 1) C 1 - C 6 3.34 1.06 0.053 6. BD ( 1) C 2 - H 15 /148. BD*( 1) C 2 - C 3 0.69 1.06 0.024 6. BD ( 1) C 2 - H 15 /150. BD*( 1) C 3 - C 4 3.73 1.06 0.056 7. BD ( 1) C 3 - C 4 / 48. RY*( 1) C 2 0.53 1.96 0.029 7. BD ( 1) C 3 - C 4 / 49. RY*( 2) C 2 0.79 1.43 0.030 7. BD ( 1) C 3 - C 4 / 79. RY*( 2) C 5 2.02 1.47 0.049 7. BD ( 1) C 3 - C 4 /130. RY*( 1) N 12 0.61 2.15 0.033 7. BD ( 1) C 3 - C 4 /148. BD*( 1) C 2 - C 3 2.59 1.23 0.050 7. BD ( 1) C 3 - C 4 /149. BD*( 1) C 2 - H 15 1.85 1.16 0.041 7. BD ( 1) C 3 - C 4 /152. BD*( 1) C 4 - C 5 1.74 1.23 0.041 7. BD ( 1) C 3 - C 4 /154. BD*( 1) C 4 - H 11 1.05 1.16 0.031 7. BD ( 1) C 3 - C 4 /156. BD*( 1) C 5 - H 10 1.65 1.18 0.039 7. BD ( 1) C 3 - C 4 /162. BD*( 1) N 12 - H 14 1.03 1.07 0.030 8. BD ( 1) C 3 - N 12 /144. BD*( 1) C 1 - C 2 1.56 1.24 0.039 8. BD ( 1) C 3 - N 12 /152. BD*( 1) C 4 - C 5 1.55 1.25 0.039 9. BD ( 1) C 4 - C 5 / 58. RY*( 1) C 3 1.91 1.72 0.051 9. BD ( 1) C 4 - C 5 / 59. RY*( 2) C 3 0.61 1.93 0.031 9. BD ( 1) C 4 - C 5 / 88. RY*( 1) C 6 0.55 1.76 0.028 9. BD ( 1) C 4 - C 5 / 89. RY*( 2) C 6 1.66 1.84 0.050 9. BD ( 1) C 4 - C 5 /150. BD*( 1) C 3 - C 4 2.14 1.21 0.046 9. BD ( 1) C 4 - C 5 /151. BD*( 1) C 3 - N 12 4.05 0.98 0.056 9. BD ( 1) C 4 - C 5 /154. BD*( 1) C 4 - H 11 0.98 1.14 0.030 9. BD ( 1) C 4 - C 5 /155. BD*( 1) C 5 - C 6 1.99 1.21 0.044 9. BD ( 1) C 4 - C 5 /156. BD*( 1) C 5 - H 10 0.94 1.16 0.030 9. BD ( 1) C 4 - C 5 /157. BD*( 1) C 6 - N 7 4.39 0.94 0.058 10. BD ( 2) C 4 - C 5 / 30. LP*( 1) C 3 55.84 0.13 0.092 10. BD ( 2) C 4 - C 5 / 31. LP ( 1) C 6 42.22 0.12 0.082 11. BD ( 1) C 4 - H 11 / 59. RY*( 2) C 3 1.44 1.77 0.045 11. BD ( 1) C 4 - H 11 / 78. RY*( 1) C 5 0.99 1.73 0.037 11. BD ( 1) C 4 - H 11 /148. BD*( 1) C 2 - C 3 3.75 1.06 0.056 11. BD ( 1) C 4 - H 11 /150. BD*( 1) C 3 - C 4 0.69 1.06 0.024 11. BD ( 1) C 4 - H 11 /152. BD*( 1) C 4 - C 5 0.76 1.06 0.025 11. BD ( 1) C 4 - H 11 /155. BD*( 1) C 5 - C 6 3.32 1.06 0.053 12. BD ( 1) C 5 - C 6 / 38. RY*( 1) C 1 0.70 1.90 0.033 12. BD ( 1) C 5 - C 6 / 68. RY*( 1) C 4 0.78 1.96 0.035 12. BD ( 1) C 5 - C 6 / 69. RY*( 2) C 4 1.28 1.43 0.038 12. BD ( 1) C 5 - C 6 / 98. RY*( 1) N 7 0.67 1.77 0.031 12. BD ( 1) C 5 - C 6 /101. RY*( 4) N 7 0.63 2.48 0.035 12. BD ( 1) C 5 - C 6 /146. BD*( 1) C 1 - C 6 2.98 1.22 0.054 12. BD ( 1) C 5 - C 6 /147. BD*( 1) C 1 - H 16 1.80 1.17 0.041 12. BD ( 1) C 5 - C 6 /152. BD*( 1) C 4 - C 5 1.55 1.23 0.039 12. BD ( 1) C 5 - C 6 /154. BD*( 1) C 4 - H 11 1.89 1.16 0.042 12. BD ( 1) C 5 - C 6 /156. BD*( 1) C 5 - H 10 1.09 1.18 0.032 12. BD ( 1) C 5 - C 6 /159. BD*( 1) N 7 - O 9 1.66 1.09 0.038 13. BD ( 1) C 5 - H 10 / 68. RY*( 1) C 4 0.95 1.78 0.037 13. BD ( 1) C 5 - H 10 / 89. RY*( 2) C 6 1.29 1.68 0.042 13. BD ( 1) C 5 - H 10 /146. BD*( 1) C 1 - C 6 3.85 1.05 0.057 13. BD ( 1) C 5 - H 10 /150. BD*( 1) C 3 - C 4 3.60 1.05 0.055 13. BD ( 1) C 5 - H 10 /152. BD*( 1) C 4 - C 5 0.70 1.05 0.024 13. BD ( 1) C 5 - H 10 /155. BD*( 1) C 5 - C 6 0.71 1.05 0.024 13. BD ( 1) C 5 - H 10 /157. BD*( 1) C 6 - N 7 0.56 0.78 0.019 14. BD ( 1) C 6 - N 7 / 38. RY*( 1) C 1 0.62 1.97 0.031 14. BD ( 1) C 6 - N 7 / 78. RY*( 1) C 5 0.67 1.97 0.033 14. BD ( 1) C 6 - N 7 /109. RY*( 2) O 8 0.63 1.87 0.031 14. BD ( 1) C 6 - N 7 /118. RY*( 1) O 9 1.38 1.87 0.045 14. BD ( 1) C 6 - N 7 /144. BD*( 1) C 1 - C 2 1.25 1.30 0.036 14. BD ( 1) C 6 - N 7 /152. BD*( 1) C 4 - C 5 1.26 1.30 0.036 14. BD ( 1) C 6 - N 7 /158. BD*( 1) N 7 - O 8 1.29 0.91 0.031 15. BD ( 1) N 7 - O 8 / 88. RY*( 1) C 6 0.88 1.80 0.036 15. BD ( 1) N 7 - O 8 /118. RY*( 1) O 9 0.64 1.82 0.031 15. BD ( 1) N 7 - O 8 /146. BD*( 1) C 1 - C 6 1.44 1.24 0.038 15. BD ( 1) N 7 - O 8 /158. BD*( 1) N 7 - O 8 0.68 0.86 0.022 15. BD ( 1) N 7 - O 8 /159. BD*( 1) N 7 - O 9 0.75 1.12 0.026 16. BD ( 1) N 7 - O 9 / 88. RY*( 1) C 6 1.82 2.11 0.055 16. BD ( 1) N 7 - O 9 / 98. RY*( 1) N 7 0.97 2.10 0.040 16. BD ( 1) N 7 - O 9 /155. BD*( 1) C 5 - C 6 0.72 1.55 0.030 16. BD ( 1) N 7 - O 9 /158. BD*( 1) N 7 - O 8 0.62 1.17 0.025 17. BD ( 2) N 7 - O 9 / 31. LP ( 1) C 6 5.87 0.29 0.054 17. BD ( 2) N 7 - O 9 / 91. RY*( 4) C 6 0.60 1.28 0.025 17. BD ( 2) N 7 - O 9 /110. RY*( 3) O 8 0.54 1.45 0.025 17. BD ( 2) N 7 - O 9 /160. BD*( 2) N 7 - O 9 3.07 0.31 0.033 18. BD ( 1) N 12 - H 13 / 58. RY*( 1) C 3 1.70 1.68 0.048 18. BD ( 1) N 12 - H 13 /148. BD*( 1) C 2 - C 3 2.38 1.16 0.047 19. BD ( 1) N 12 - H 14 / 58. RY*( 1) C 3 1.70 1.68 0.048 19. BD ( 1) N 12 - H 14 /150. BD*( 1) C 3 - C 4 2.37 1.16 0.047 20. CR ( 1) C 1 / 49. RY*( 2) C 2 1.39 10.81 0.110 20. CR ( 1) C 1 / 88. RY*( 1) C 6 0.95 11.16 0.092 20. CR ( 1) C 1 / 89. RY*( 2) C 6 1.47 11.24 0.115 20. CR ( 1) C 1 /143. RY*( 1) H 16 0.55 10.66 0.068 20. CR ( 1) C 1 /148. BD*( 1) C 2 - C 3 0.71 10.60 0.078 20. CR ( 1) C 1 /149. BD*( 1) C 2 - H 15 0.57 10.53 0.069 20. CR ( 1) C 1 /155. BD*( 1) C 5 - C 6 0.86 10.60 0.085 20. CR ( 1) C 1 /157. BD*( 1) C 6 - N 7 0.88 10.34 0.087 21. CR ( 1) C 2 / 38. RY*( 1) C 1 0.65 11.27 0.076 21. CR ( 1) C 2 / 39. RY*( 2) C 1 1.03 10.83 0.094 21. CR ( 1) C 2 / 58. RY*( 1) C 3 2.06 11.11 0.135 21. CR ( 1) C 2 / 59. RY*( 2) C 3 0.60 11.31 0.073 21. CR ( 1) C 2 /146. BD*( 1) C 1 - C 6 0.72 10.59 0.078 21. CR ( 1) C 2 /147. BD*( 1) C 1 - H 16 0.53 10.54 0.067 21. CR ( 1) C 2 /150. BD*( 1) C 3 - C 4 0.84 10.60 0.084 21. CR ( 1) C 2 /151. BD*( 1) C 3 - N 12 0.77 10.37 0.080 22. CR ( 1) C 3 / 49. RY*( 2) C 2 1.31 10.86 0.106 22. CR ( 1) C 3 / 69. RY*( 2) C 4 1.33 10.87 0.107 22. CR ( 1) C 3 /144. BD*( 1) C 1 - C 2 0.55 10.66 0.068 22. CR ( 1) C 3 /148. BD*( 1) C 2 - C 3 0.54 10.66 0.068 22. CR ( 1) C 3 /149. BD*( 1) C 2 - H 15 0.59 10.59 0.071 22. CR ( 1) C 3 /150. BD*( 1) C 3 - C 4 0.54 10.66 0.068 22. CR ( 1) C 3 /151. BD*( 1) C 3 - N 12 0.88 10.43 0.086 22. CR ( 1) C 3 /152. BD*( 1) C 4 - C 5 0.54 10.67 0.068 22. CR ( 1) C 3 /154. BD*( 1) C 4 - H 11 0.59 10.59 0.071 23. CR ( 1) C 4 / 58. RY*( 1) C 3 2.07 11.11 0.136 23. CR ( 1) C 4 / 59. RY*( 2) C 3 0.59 11.31 0.073 23. CR ( 1) C 4 / 78. RY*( 1) C 5 0.66 11.27 0.077 23. CR ( 1) C 4 / 79. RY*( 2) C 5 1.08 10.83 0.097 23. CR ( 1) C 4 /148. BD*( 1) C 2 - C 3 0.84 10.59 0.084 23. CR ( 1) C 4 /151. BD*( 1) C 3 - N 12 0.77 10.37 0.080 23. CR ( 1) C 4 /155. BD*( 1) C 5 - C 6 0.71 10.60 0.078 23. CR ( 1) C 4 /156. BD*( 1) C 5 - H 10 0.51 10.55 0.066 24. CR ( 1) C 5 / 69. RY*( 2) C 4 1.37 10.81 0.108 24. CR ( 1) C 5 / 88. RY*( 1) C 6 2.23 11.15 0.141 24. CR ( 1) C 5 /128. RY*( 1) H 10 0.58 10.67 0.070 24. CR ( 1) C 5 /146. BD*( 1) C 1 - C 6 0.89 10.60 0.087 24. CR ( 1) C 5 /150. BD*( 1) C 3 - C 4 0.71 10.60 0.078 24. CR ( 1) C 5 /154. BD*( 1) C 4 - H 11 0.57 10.53 0.069 24. CR ( 1) C 5 /157. BD*( 1) C 6 - N 7 0.83 10.33 0.084 25. CR ( 1) C 6 / 39. RY*( 2) C 1 1.60 10.88 0.118 25. CR ( 1) C 6 / 79. RY*( 2) C 5 1.58 10.88 0.117 25. CR ( 1) C 6 /144. BD*( 1) C 1 - C 2 0.53 10.65 0.067 25. CR ( 1) C 6 /146. BD*( 1) C 1 - C 6 0.59 10.64 0.071 25. CR ( 1) C 6 /147. BD*( 1) C 1 - H 16 0.59 10.59 0.071 25. CR ( 1) C 6 /152. BD*( 1) C 4 - C 5 0.53 10.65 0.067 25. CR ( 1) C 6 /155. BD*( 1) C 5 - C 6 0.60 10.65 0.071 25. CR ( 1) C 6 /156. BD*( 1) C 5 - H 10 0.58 10.60 0.070 25. CR ( 1) C 6 /157. BD*( 1) C 6 - N 7 1.23 10.38 0.103 26. CR ( 1) N 7 / 89. RY*( 2) C 6 0.94 15.57 0.108 26. CR ( 1) N 7 /158. BD*( 1) N 7 - O 8 1.51 14.55 0.136 27. CR ( 1) O 8 /157. BD*( 1) C 6 - N 7 0.50 19.24 0.090 28. CR ( 1) O 9 / 98. RY*( 1) N 7 3.74 20.05 0.245 28. CR ( 1) O 9 /157. BD*( 1) C 6 - N 7 0.89 19.23 0.119 29. CR ( 1) N 12 / 59. RY*( 2) C 3 1.36 15.48 0.130 29. CR ( 1) N 12 / 62. RY*( 5) C 3 0.77 15.20 0.097 30. LP*( 1) C 3 / 50. RY*( 3) C 2 1.12 1.92 0.060 30. LP*( 1) C 3 / 51. RY*( 4) C 2 0.64 0.90 0.031 30. LP*( 1) C 3 / 65. RY*( 8) C 3 1.43 0.79 0.044 30. LP*( 1) C 3 / 70. RY*( 3) C 4 1.45 1.73 0.065 30. LP*( 1) C 3 /131. RY*( 2) N 12 1.49 0.96 0.049 30. LP*( 1) C 3 /145. BD*( 2) C 1 - C 2 52.21 0.14 0.096 30. LP*( 1) C 3 /153. BD*( 2) C 4 - C 5 50.26 0.14 0.095 31. LP ( 1) C 6 / 30. LP*( 1) C 3 1.14 0.01 0.003 31. LP ( 1) C 6 / 40. RY*( 3) C 1 1.65 1.72 0.064 31. LP ( 1) C 6 / 80. RY*( 3) C 5 1.62 1.74 0.064 31. LP ( 1) C 6 / 91. RY*( 4) C 6 0.83 0.99 0.034 31. LP ( 1) C 6 /102. RY*( 5) N 7 1.15 1.71 0.053 31. LP ( 1) C 6 /145. BD*( 2) C 1 - C 2 63.84 0.15 0.103 31. LP ( 1) C 6 /153. BD*( 2) C 4 - C 5 62.26 0.15 0.103 31. LP ( 1) C 6 /160. BD*( 2) N 7 - O 9 317.24 0.02 0.080 32. LP ( 1) O 8 / 98. RY*( 1) N 7 1.41 1.92 0.046 32. LP ( 1) O 8 /101. RY*( 4) N 7 1.85 2.63 0.062 32. LP ( 1) O 8 /157. BD*( 1) C 6 - N 7 2.55 1.10 0.048 32. LP ( 1) O 8 /159. BD*( 1) N 7 - O 9 1.12 1.24 0.033 33. LP ( 2) O 8 / 98. RY*( 1) N 7 0.63 1.31 0.026 33. LP ( 2) O 8 /103. RY*( 6) N 7 0.67 2.55 0.037 33. LP ( 2) O 8 /157. BD*( 1) C 6 - N 7 4.53 0.49 0.043 33. LP ( 2) O 8 /159. BD*( 1) N 7 - O 9 7.48 0.63 0.062 34. LP ( 3) O 8 /100. RY*( 3) N 7 1.21 2.04 0.050 34. LP ( 3) O 8 /106. RY*( 9) N 7 0.59 1.36 0.029 34. LP ( 3) O 8 /160. BD*( 2) N 7 - O 9 72.81 0.11 0.083 35. LP ( 1) O 9 / 98. RY*( 1) N 7 8.20 1.87 0.111 35. LP ( 1) O 9 /157. BD*( 1) C 6 - N 7 4.11 1.06 0.060 35. LP ( 1) O 9 /158. BD*( 1) N 7 - O 8 1.23 0.94 0.031 36. LP ( 2) O 9 / 99. RY*( 2) N 7 2.41 1.99 0.064 36. LP ( 2) O 9 /101. RY*( 4) N 7 1.48 2.06 0.051 36. LP ( 2) O 9 /155. BD*( 1) C 5 - C 6 0.51 0.81 0.019 36. LP ( 2) O 9 /157. BD*( 1) C 6 - N 7 10.55 0.54 0.068 36. LP ( 2) O 9 /158. BD*( 1) N 7 - O 8 23.39 0.42 0.089 37. LP ( 1) N 12 / 30. LP*( 1) C 3 58.40 0.12 0.097 37. LP ( 1) N 12 / 60. RY*( 3) C 3 1.15 2.09 0.046 145. BD*( 2) C 1 - C 2 / 41. RY*( 4) C 1 1.78 0.98 0.096 145. BD*( 2) C 1 - C 2 / 51. RY*( 4) C 2 1.95 0.76 0.089 153. BD*( 2) C 4 - C 5 / 71. RY*( 4) C 4 1.63 0.95 0.092 153. BD*( 2) C 4 - C 5 / 81. RY*( 4) C 5 1.77 0.97 0.097 160. BD*( 2) N 7 - O 9 /100. RY*( 3) N 7 3.46 1.93 0.134 160. BD*( 2) N 7 - O 9 /119. RY*( 2) O 9 3.05 1.14 0.097 160. BD*( 2) N 7 - O 9 /126. RY*( 9) O 9 0.71 2.10 0.064 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6N2O2) 1. BD ( 1) C 1 - C 2 1.97337 -0.70095 157(v),151(v),88(v),148(g) 146(g),58(v),149(g),147(g) 59(v) 2. BD ( 2) C 1 - C 2 1.70388 -0.26905 30(v),31(v) 3. BD ( 1) C 1 - C 6 1.97851 -0.71656 155(g),158(v),149(v),156(v) 144(g),98(v),49(v),147(g) 48(v),78(v) 4. BD ( 1) C 1 - H 16 1.98046 -0.54406 155(v),148(v),89(v),48(v) 144(g),146(g),157(v) 5. BD ( 1) C 2 - C 3 1.98100 -0.71780 150(g),39(v),154(v),144(g) 147(v),149(g),161(v),69(v) 130(v),68(v) 6. BD ( 1) C 2 - H 15 1.98110 -0.54765 150(v),146(v),59(v),38(v) 144(g),148(g) 7. BD ( 1) C 3 - C 4 1.98105 -0.71711 148(g),79(v),149(v),152(g) 156(v),154(g),162(v),49(v) 130(v),48(v) 8. BD ( 1) C 3 - N 12 1.99297 -0.73049 144(v),152(v) 9. BD ( 1) C 4 - C 5 1.97394 -0.69892 157(v),151(v),150(g),155(g) 58(v),89(v),154(g),156(g) 59(v),88(v) 10. BD ( 2) C 4 - C 5 1.69685 -0.26673 30(v),31(v) 11. BD ( 1) C 4 - H 11 1.98127 -0.54627 148(v),155(v),59(v),78(v) 152(g),150(g) 12. BD ( 1) C 5 - C 6 1.98012 -0.71384 146(g),154(v),147(v),159(v) 152(g),69(v),156(g),68(v) 38(v),98(v),101(v) 13. BD ( 1) C 5 - H 10 1.97980 -0.53848 146(v),150(v),89(v),68(v) 155(g),152(g),157(v) 14. BD ( 1) C 6 - N 7 1.98873 -0.78848 118(v),158(g),152(v),144(v) 78(v),109(v),38(v) 15. BD ( 1) N 7 - O 8 1.99041 -0.73656 146(v),88(v),159(g),158(g) 118(v) 16. BD ( 1) N 7 - O 9 1.99473 -1.04281 88(v),98(g),155(v),158(g) 17. BD ( 2) N 7 - O 9 1.98823 -0.43496 31(v),160(g),91(v),110(v) 18. BD ( 1) N 12 - H 13 1.99414 -0.65379 148(v),58(v) 19. BD ( 1) N 12 - H 14 1.99416 -0.65383 150(v),58(v) 20. CR ( 1) C 1 1.99906 -10.09423 89(v),49(v),88(v),157(v) 155(v),148(v),149(v),143(v) 21. CR ( 1) C 2 1.99904 -10.08650 58(v),39(v),150(v),151(v) 146(v),38(v),59(v),147(v) 22. CR ( 1) C 3 1.99888 -10.14945 69(v),49(v),151(g),149(v) 154(v),144(v),150(g),152(v) 148(g) 23. CR ( 1) C 4 1.99904 -10.08507 58(v),79(v),148(v),151(v) 155(v),78(v),59(v),156(v) 24. CR ( 1) C 5 1.99906 -10.09141 88(v),69(v),146(v),157(v) 150(v),128(v),154(v) 25. CR ( 1) C 6 1.99875 -10.13611 39(v),79(v),157(g),155(g) 147(v),146(g),156(v),152(v) 144(v) 26. CR ( 1) N 7 1.99950 -14.42889 158(g),89(v) 27. CR ( 1) O 8 1.99994 -18.99862 157(v) 28. CR ( 1) O 9 1.99983 -18.98943 98(v),157(v) 29. CR ( 1) N 12 1.99962 -14.25687 59(v),62(v) 30. LP*( 1) C 3 0.94083 -0.13679 145(v),153(v),131(v),70(v) 65(g),50(v),51(v),31(r) 31. LP ( 1) C 6 1.10670 -0.14761 160(v),145(v),153(v),40(v) 80(v),102(v),91(g),30(r) 32. LP ( 1) O 8 1.98828 -0.86073 157(v),101(v),98(v),159(v) 33. LP ( 2) O 8 1.94659 -0.25122 159(v),157(v),103(v),98(v) 34. LP ( 3) O 8 1.54507 -0.23656 160(v),100(v),106(v) 35. LP ( 1) O 9 1.98186 -0.81190 98(v),157(v),158(v) 36. LP ( 2) O 9 1.86921 -0.29492 158(v),157(v),99(v),101(v) 155(r) 37. LP ( 1) N 12 1.82305 -0.26089 30(v),60(v) 38. RY*( 1) C 1 0.00445 1.18592 39. RY*( 2) C 1 0.00345 0.74601 40. RY*( 3) C 1 0.00089 1.56986 41. RY*( 4) C 1 0.00038 0.97721 42. RY*( 5) C 1 0.00027 1.11349 43. RY*( 6) C 1 0.00008 2.32170 44. RY*( 7) C 1 0.00003 3.53519 45. RY*( 8) C 1 0.00004 2.18724 46. RY*( 9) C 1 0.00001 1.71912 47. RY*( 10) C 1 0.00001 2.86614 48. RY*( 1) C 2 0.00398 1.23882 49. RY*( 2) C 2 0.00245 0.71553 50. RY*( 3) C 2 0.00048 1.78699 51. RY*( 4) C 2 0.00042 0.76320 52. RY*( 5) C 2 0.00028 1.06882 53. RY*( 6) C 2 0.00008 2.40998 54. RY*( 7) C 2 0.00004 3.51405 55. RY*( 8) C 2 0.00001 2.42255 56. RY*( 9) C 2 0.00002 1.71705 57. RY*( 10) C 2 0.00001 2.54586 58. RY*( 1) C 3 0.00658 1.02223 59. RY*( 2) C 3 0.00437 1.22726 60. RY*( 3) C 3 0.00146 1.83096 61. RY*( 4) C 3 0.00060 1.87293 62. RY*( 5) C 3 0.00023 0.93878 63. RY*( 6) C 3 0.00015 2.31961 64. RY*( 7) C 3 0.00012 2.11358 65. RY*( 8) C 3 0.00011 0.65043 66. RY*( 9) C 3 0.00006 3.80206 67. RY*( 10) C 3 0.00001 2.62211 68. RY*( 1) C 4 0.00396 1.24192 69. RY*( 2) C 4 0.00242 0.71655 70. RY*( 3) C 4 0.00050 1.59601 71. RY*( 4) C 4 0.00039 0.95480 72. RY*( 5) C 4 0.00028 1.06446 73. RY*( 6) C 4 0.00008 2.41453 74. RY*( 7) C 4 0.00004 3.56225 75. RY*( 8) C 4 0.00001 2.26401 76. RY*( 9) C 4 0.00002 1.72037 77. RY*( 10) C 4 0.00001 2.66453 78. RY*( 1) C 5 0.00452 1.18305 79. RY*( 2) C 5 0.00353 0.74825 80. RY*( 3) C 5 0.00088 1.58785 81. RY*( 4) C 5 0.00035 0.97012 82. RY*( 5) C 5 0.00028 1.13913 83. RY*( 6) C 5 0.00008 2.30604 84. RY*( 7) C 5 0.00005 2.64985 85. RY*( 8) C 5 0.00003 3.08455 86. RY*( 9) C 5 0.00001 1.71628 87. RY*( 10) C 5 0.00001 2.86172 88. RY*( 1) C 6 0.00712 1.06257 89. RY*( 2) C 6 0.00505 1.14476 90. RY*( 3) C 6 0.00074 0.91859 91. RY*( 4) C 6 0.00075 0.84161 92. RY*( 5) C 6 0.00060 1.84148 93. RY*( 6) C 6 0.00039 1.69589 94. RY*( 7) C 6 0.00027 2.41257 95. RY*( 8) C 6 0.00018 2.20754 96. RY*( 9) C 6 0.00005 3.68615 97. RY*( 10) C 6 0.00001 2.73865 98. RY*( 1) N 7 0.01300 1.05873 99. RY*( 2) N 7 0.00580 1.69543 100. RY*( 3) N 7 0.00540 1.80253 101. RY*( 4) N 7 0.00313 1.76656 102. RY*( 5) N 7 0.00130 1.56502 103. RY*( 6) N 7 0.00124 2.29445 104. RY*( 7) N 7 0.00020 1.60432 105. RY*( 8) N 7 0.00008 2.82457 106. RY*( 9) N 7 0.00004 1.12548 107. RY*( 10) N 7 0.00001 2.87652 108. RY*( 1) O 8 0.00161 1.54488 109. RY*( 2) O 8 0.00095 1.08370 110. RY*( 3) O 8 0.00066 1.01982 111. RY*( 4) O 8 0.00003 1.72502 112. RY*( 5) O 8 0.00000 1.64807 113. RY*( 6) O 8 0.00000 3.36365 114. RY*( 7) O 8 0.00001 1.87334 115. RY*( 8) O 8 0.00000 1.92187 116. RY*( 9) O 8 0.00001 2.21572 117. RY*( 10) O 8 0.00000 2.02934 118. RY*( 1) O 9 0.00249 1.08520 119. RY*( 2) O 9 0.00204 1.01470 120. RY*( 3) O 9 0.00070 1.65163 121. RY*( 4) O 9 0.00006 1.52633 122. RY*( 5) O 9 0.00003 1.82890 123. RY*( 6) O 9 0.00001 1.84576 124. RY*( 7) O 9 0.00001 2.36820 125. RY*( 8) O 9 0.00001 3.27929 126. RY*( 9) O 9 0.00000 1.97044 127. RY*( 10) O 9 0.00000 2.02094 128. RY*( 1) H 10 0.00171 0.57554 129. RY*( 1) H 11 0.00078 0.54837 130. RY*( 1) N 12 0.00146 1.42791 131. RY*( 2) N 12 0.00110 0.82503 132. RY*( 3) N 12 0.00012 0.89702 133. RY*( 4) N 12 0.00003 1.89621 134. RY*( 5) N 12 0.00002 2.40391 135. RY*( 6) N 12 0.00001 2.01420 136. RY*( 7) N 12 0.00001 1.65415 137. RY*( 8) N 12 0.00000 1.69869 138. RY*( 9) N 12 0.00000 2.91608 139. RY*( 10) N 12 0.00000 1.90909 140. RY*( 1) H 13 0.00079 0.57160 141. RY*( 1) H 14 0.00079 0.57139 142. RY*( 1) H 15 0.00079 0.54690 143. RY*( 1) H 16 0.00147 0.56592 144. BD*( 1) C 1 - C 2 0.01052 0.51441 145. BD*( 2) C 1 - C 2 0.29848 0.00011 31(v),153(r),30(v),51(g) 41(g) 146. BD*( 1) C 1 - C 6 0.01881 0.50824 147. BD*( 1) C 1 - H 16 0.01128 0.45459 148. BD*( 1) C 2 - C 3 0.01762 0.50880 149. BD*( 1) C 2 - H 15 0.01024 0.44065 150. BD*( 1) C 3 - C 4 0.01769 0.50943 151. BD*( 1) C 3 - N 12 0.02160 0.28047 152. BD*( 1) C 4 - C 5 0.01077 0.51649 153. BD*( 2) C 4 - C 5 0.29009 0.00286 31(v),145(r),30(v),81(g) 71(g) 154. BD*( 1) C 4 - H 11 0.01025 0.44221 155. BD*( 1) C 5 - C 6 0.01822 0.51011 156. BD*( 1) C 5 - H 10 0.01154 0.46283 157. BD*( 1) C 6 - N 7 0.08501 0.24317 158. BD*( 1) N 7 - O 8 0.09856 0.12468 159. BD*( 1) N 7 - O 9 0.03263 0.37886 160. BD*( 2) N 7 - O 9 0.58794 -0.12628 31(v),100(g),119(g),126(g) 161. BD*( 1) N 12 - H 13 0.00403 0.35408 162. BD*( 1) N 12 - H 14 0.00406 0.35384 ------------------------------- Total Lewis 69.38821 ( 96.3725%) Valence non-Lewis 2.50019 ( 3.4725%) Rydberg non-Lewis 0.11160 ( 0.1550%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-1-0\SP\RB3LYP\6-31G(d)\C6H6N2O2\AVANAARTSEN\03-Mar-20 19\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivit y\\C6H6O2N2\\0,1\C\C,1,1.4245\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1,0. ,0\C,4,1.4245,3,120.,2,0.,0\C,1,1.4245,2,120.,3,0.,0\N,6,1.52,1,120.,2 ,180.,0\O,7,1.48,6,120.,1,179.9999991,0\O,7,1.258,6,120.,1,-0.00000085 ,0\H,5,1.09,4,120.,3,180.,0\H,4,1.09,3,120.,2,-180.,0\N,3,1.52,2,120., 1,179.9999991,0\H,12,1.07,3,120.,2,180.,0\H,12,1.07,3,120.,2,0.,0\H,2, 1.09,1,120.,6,180.,0\H,1,1.09,2,120.,3,-180.,0\\Version=ES64L-G16RevB. 01\State=1-A'\HF=-492.035069\RMSD=3.793e-09\Dipole=-0.2979417,0.,3.102 2027\Quadrupole=3.6857041,-2.8051226,-0.8805815,0.,1.6584159,0.\PG=CS [SG(C6H6N2O2)]\\@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 1 minutes 20.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 20.6 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 17:00:48 2019.