Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610691/Gau-3062.inp" -scrdir="/scratch/webmo-5066/610691/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3063. 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). 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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 12-Apr-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; ---- C6N4 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 N 3 B3 1 A2 2 D1 0 C 2 B4 1 A3 3 D2 0 N 5 B5 1 A4 2 D3 0 C 1 B6 2 A5 3 D4 0 N 7 B7 2 A6 1 D5 0 C 1 B8 2 A7 3 D6 0 N 9 B9 2 A8 1 D7 0 Variables: B1 1.309 B2 1.54 B3 1.1856 B4 1.54 B5 1.1856 B6 1.54 B7 1.1856 B8 1.54 B9 1.1856 A1 120. A2 152.68018 A3 120. A4 152.68018 A5 120. A6 152.68018 A7 120. A8 152.68018 D1 180. D2 180. D3 -180. D4 0. D5 180. D6 -180. D7 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 1.309000 3 6 0 1.333679 0.000000 2.079000 4 7 0 2.360439 0.000000 2.671800 5 6 0 -1.333679 0.000000 2.079000 6 7 0 -2.360439 0.000000 2.671800 7 6 0 1.333679 0.000000 -0.770000 8 7 0 2.360439 0.000000 -1.362800 9 6 0 -1.333679 0.000000 -0.770000 10 7 0 -2.360439 0.000000 -1.362800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309000 0.000000 3 C 2.470008 1.540000 0.000000 4 N 3.565135 2.725600 1.185600 0.000000 5 C 2.470008 1.540000 2.667358 3.741379 0.000000 6 N 3.565135 2.725600 3.741379 4.720878 1.185600 7 C 1.540000 2.470008 2.849000 3.591688 3.902768 8 N 2.725600 3.565135 3.591688 4.034600 5.049009 9 C 1.540000 2.470008 3.902768 5.049009 2.849000 10 N 2.725600 3.565135 5.049009 6.210047 3.591688 6 7 8 9 10 6 N 0.000000 7 C 5.049009 0.000000 8 N 6.210047 1.185600 0.000000 9 C 3.591688 2.667358 3.741379 0.000000 10 N 4.034600 3.741379 4.720878 1.185600 0.000000 Stoichiometry C6N4 Framework group D2H[C2"(C.C),SG(C4N4)] Deg. of freedom 5 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.654500 2 6 0 0.000000 -0.000000 -0.654500 3 6 0 0.000000 1.333679 -1.424500 4 7 0 0.000000 2.360439 -2.017300 5 6 0 -0.000000 -1.333679 -1.424500 6 7 0 -0.000000 -2.360439 -2.017300 7 6 0 -0.000000 1.333679 1.424500 8 7 0 -0.000000 2.360439 2.017300 9 6 0 -0.000000 -1.333679 1.424500 10 7 0 -0.000000 -2.360439 2.017300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5057870 1.2715226 0.6893874 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 0.4173511460D+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 **** 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 0.4173511460D+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 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4173511460D+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 **** 9 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 **** 10 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 30 symmetry adapted cartesian basis functions of AG symmetry. There are 9 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 25 symmetry adapted cartesian basis functions of B3G symmetry. There are 9 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of B1U symmetry. There are 25 symmetry adapted cartesian basis functions of B2U symmetry. There are 11 symmetry adapted cartesian basis functions of B3U symmetry. There are 30 symmetry adapted basis functions of AG symmetry. There are 9 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 25 symmetry adapted basis functions of B3G symmetry. There are 9 symmetry adapted basis functions of AU symmetry. There are 30 symmetry adapted basis functions of B1U symmetry. There are 25 symmetry adapted basis functions of B2U symmetry. There are 11 symmetry adapted basis functions of B3U symmetry. 150 basis functions, 280 primitive gaussians, 150 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 363.1552106319 Hartrees. NAtoms= 10 NActive= 10 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 150 RedAO= T EigKep= 5.79D-04 NBF= 30 9 11 25 9 30 25 11 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 30 9 11 25 9 30 25 11 ExpMin= 1.69D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 (B3G) (B1U) (B2U) (AG) (AG) (B1U) (B3G) (B1U) (B2U) (AG) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U) (AG) (B3G) (B3U) (B1U) (AG) (B2U) (B3G) (B2G) (AG) (B1G) (B2U) (AU) (B1U) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B1G) (AU) (B3G) (B3U) (B2U) (B1U) (AG) (B2G) (B3G) (B2U) (AG) (B1U) (B3G) (B1U) (B3U) (AG) (B1G) (B2G) (B2U) (B1U) (AG) (B3G) (AU) (AG) (B2U) (B1U) (B2U) (B3U) (AG) (B1U) (B3G) (B2G) (B1G) (B3G) (B1U) (AG) (B2U) (B3U) (AU) (B1U) (AG) (B2U) (B2G) (AG) (B3G) (B1U) (B3G) (B2U) (B3U) (B1G) (B3G) (AU) (B1U) (AG) (B2U) (B2G) (AU) (B1G) (B3U) (B3G) (AG) (B1U) (B2U) (B2G) (B3G) (B3U) (B1U) (AG) (B2U) (B3G) (B1G) (B2U) (B1U) (AG) (AU) (B2G) (B1G) (B3U) (B2U) (AG) (B3G) (AU) (B1U) (AG) (B1U) (B3G) (B2G) (B1U) (B2U) (B3U) (B1G) (B3G) (AG) (B2G) (B2U) (B1U) (AG) (AU) (B3G) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=72588817. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -447.481565462 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0117 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B3G) (B1U) (B2U) (AG) (AG) (B1U) (B3G) (B1U) (B2U) (AG) (AG) (B1U) (B2U) (B3G) (AG) (B1U) (B2U) (AG) (B3G) (B3U) (AG) (B1U) (B2U) (B3G) (B2G) (AG) (B1G) (B2U) (B1U) (AU) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B1G) (AU) (B3U) (B3G) (B2U) (B1U) (AG) (B2G) (B3G) (B2U) (AG) (B1U) (B3G) (B3U) (B1U) (AG) (B1G) (B2G) (AG) (B2U) (B1U) (AU) (B3G) (B3U) (AG) (B2U) (B2U) (B1U) (AG) (B1U) (B3G) (B2G) (B1G) (B1U) (B3U) (B3G) (AG) (AU) (B2U) (B1U) (B2G) (AG) (B2U) (AG) (B3G) (B1U) (B3G) (B2U) (B3U) (B1G) (B3G) (AU) (B1U) (AG) (B2U) (B2G) (AU) (B1G) (B3U) (B3G) (AG) (B1U) (B2U) (B2G) (B3G) (B1U) (B3U) (AG) (B2U) (B3G) (B1G) (B2U) (B1U) (AG) (AU) (B2G) (B1G) (B3U) (B2U) (AG) (B3G) (AU) (B1U) (AG) (B1U) (B2G) (B3G) (B1U) (B2U) (B3U) (B1G) (B3G) (AG) (B2G) (B2U) (B1U) (AU) (AG) (B3G) (B1U) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U) (AG) (B3G) (B1U) (B2U) (AG) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -14.41591 -14.41591 -14.41591 -14.41591 -10.37895 Alpha occ. eigenvalues -- -10.37791 -10.31176 -10.31175 -10.31175 -10.31173 Alpha occ. eigenvalues -- -0.98052 -0.95998 -0.95882 -0.95557 -0.92052 Alpha occ. eigenvalues -- -0.76633 -0.68394 -0.62020 -0.58441 -0.48650 Alpha occ. eigenvalues -- -0.43283 -0.42944 -0.42826 -0.41768 -0.41513 Alpha occ. eigenvalues -- -0.40481 -0.40007 -0.39903 -0.39451 -0.39338 Alpha occ. eigenvalues -- -0.38172 -0.34729 Alpha virt. eigenvalues -- -0.16688 -0.08612 -0.05062 -0.04628 -0.03615 Alpha virt. eigenvalues -- -0.01355 0.01204 0.01654 0.04465 0.04664 Alpha virt. eigenvalues -- 0.05951 0.10564 0.20495 0.28550 0.29270 Alpha virt. eigenvalues -- 0.34068 0.38998 0.41743 0.42716 0.44464 Alpha virt. eigenvalues -- 0.48816 0.50225 0.51367 0.51688 0.52828 Alpha virt. eigenvalues -- 0.57914 0.60134 0.60679 0.60785 0.61359 Alpha virt. eigenvalues -- 0.61660 0.62961 0.66567 0.66686 0.68815 Alpha virt. eigenvalues -- 0.69394 0.74118 0.77035 0.78570 0.78662 Alpha virt. eigenvalues -- 0.78770 0.79888 0.80960 0.86097 0.86235 Alpha virt. eigenvalues -- 0.86370 0.86819 0.87663 0.92824 1.08188 Alpha virt. eigenvalues -- 1.09877 1.14708 1.21381 1.23245 1.28961 Alpha virt. eigenvalues -- 1.29727 1.35736 1.41930 1.43332 1.46319 Alpha virt. eigenvalues -- 1.46641 1.46835 1.47236 1.50034 1.50774 Alpha virt. eigenvalues -- 1.50868 1.52843 1.60251 1.62377 1.65620 Alpha virt. eigenvalues -- 1.66453 1.69044 1.70127 1.72712 1.75689 Alpha virt. eigenvalues -- 1.76772 1.84326 1.84361 1.86919 1.87219 Alpha virt. eigenvalues -- 1.89116 1.89401 1.91011 1.91582 1.93377 Alpha virt. eigenvalues -- 1.94531 1.95753 2.02313 2.09807 2.21251 Alpha virt. eigenvalues -- 2.21830 2.46040 2.52355 2.54545 2.60599 Alpha virt. eigenvalues -- 2.62475 2.62760 2.63283 2.68624 2.70939 Alpha virt. eigenvalues -- 2.71566 2.72592 2.77196 2.92726 2.98171 Alpha virt. eigenvalues -- 3.09249 3.19978 3.33793 3.80322 3.87297 Alpha virt. eigenvalues -- 3.95088 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0.00000 0.00022 0.00825 147 4ZZ 0.00007 -0.00047 0.00000 0.00196 -0.00035 148 4XY 0.00000 0.00000 0.00579 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00192 0.00000 0.00000 150 4YZ -0.00062 0.00328 0.00000 0.00543 0.00007 126 127 128 129 130 126 3S 0.21810 127 3PX 0.00000 0.10825 128 3PY 0.00000 -0.00000 0.10096 129 3PZ 0.00000 0.00000 0.00000 0.12101 130 4XX -0.00585 0.00000 0.00000 0.00000 0.00121 131 4YY -0.00122 0.00000 0.00000 0.00000 0.00001 132 4ZZ -0.00496 0.00000 0.00000 0.00000 0.00027 133 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 N 1S 0.00211 0.00000 0.00298 0.00096 0.00001 137 2S -0.03039 0.00000 -0.02802 -0.00876 -0.00092 138 2PX 0.00000 0.04463 0.00000 0.00000 0.00000 139 2PY 0.02699 0.00000 -0.00216 0.00282 -0.00126 140 2PZ 0.01078 0.00000 -0.00030 0.02957 -0.00043 141 3S -0.07908 0.00000 -0.04388 -0.01659 -0.00360 142 3PX 0.00000 0.07036 0.00000 0.00000 0.00000 143 3PY 0.04118 0.00000 0.01686 0.00250 -0.00248 144 3PZ 0.01640 0.00000 -0.00014 0.05574 -0.00084 145 4XX -0.00084 0.00000 0.00280 0.00098 0.00010 146 4YY 0.00456 0.00000 -0.00360 0.00217 -0.00008 147 4ZZ 0.00109 0.00000 0.00325 -0.00146 0.00003 148 4XY 0.00000 0.00205 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00068 0.00000 0.00000 0.00000 150 4YZ 0.00075 0.00000 -0.00002 0.00123 -0.00011 131 132 133 134 135 131 4YY 0.00163 132 4ZZ -0.00008 0.00130 133 4XY -0.00000 0.00000 0.00100 134 4XZ 0.00000 0.00000 0.00000 0.00038 135 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00126 136 10 N 1S -0.00049 0.00002 0.00000 0.00000 -0.00054 137 2S 0.00380 -0.00047 0.00000 0.00000 0.00336 138 2PX 0.00000 0.00000 0.00354 0.00120 0.00000 139 2PY -0.00528 -0.00098 0.00000 0.00000 0.00088 140 2PZ 0.00134 0.00000 0.00000 0.00000 -0.00012 141 3S 0.00727 -0.00091 0.00000 0.00000 0.00196 142 3PX 0.00000 0.00000 0.00190 0.00065 0.00000 143 3PY -0.00369 -0.00092 0.00000 0.00000 0.00006 144 3PZ 0.00099 -0.00147 0.00000 0.00000 0.00059 145 4XX 0.00000 0.00004 0.00000 0.00000 -0.00006 146 4YY -0.00053 0.00006 0.00000 0.00000 0.00003 147 4ZZ 0.00016 -0.00006 0.00000 0.00000 -0.00000 148 4XY 0.00000 0.00000 0.00028 0.00014 0.00000 149 4XZ 0.00000 0.00000 0.00014 0.00000 0.00000 150 4YZ -0.00006 -0.00000 0.00000 0.00000 -0.00000 136 137 138 139 140 136 10 N 1S 2.07712 137 2S -0.03346 0.45565 138 2PX 0.00000 0.00000 0.41936 139 2PY 0.00000 0.00000 -0.00000 0.54488 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.45803 141 3S -0.04974 0.48477 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00000 0.12104 -0.00000 0.00000 143 3PY 0.00000 0.00000 -0.00000 0.15095 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.13085 145 4XX -0.00049 -0.00885 0.00000 0.00000 0.00000 146 4YY -0.00034 -0.01122 0.00000 0.00000 0.00000 147 4ZZ -0.00044 -0.00966 0.00000 0.00000 0.00000 148 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 3S 0.88049 142 3PX 0.00000 0.13019 143 3PY 0.00000 -0.00000 0.15624 144 3PZ 0.00000 0.00000 0.00000 0.13912 145 4XX -0.01153 0.00000 0.00000 0.00000 0.00100 146 4YY -0.01858 0.00000 0.00000 0.00000 -0.00006 147 4ZZ -0.01307 0.00000 0.00000 0.00000 0.00020 148 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 147 148 149 150 146 4YY 0.00364 147 4ZZ -0.00024 0.00190 148 4XY -0.00000 0.00000 0.00173 149 4XZ 0.00000 0.00000 0.00000 0.00057 150 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00221 Gross orbital populations: 1 1 1 C 1S 1.99186 2 2S 0.71303 3 2PX 0.61868 4 2PY 0.64791 5 2PZ 0.75328 6 3S 0.45894 7 3PX 0.38036 8 3PY 0.15415 9 3PZ 0.14363 10 4XX -0.02510 11 4YY 0.00501 12 4ZZ 0.00512 13 4XY 0.00365 14 4XZ 0.00795 15 4YZ 0.01409 16 2 C 1S 1.99186 17 2S 0.71303 18 2PX 0.61868 19 2PY 0.64791 20 2PZ 0.75328 21 3S 0.45894 22 3PX 0.38036 23 3PY 0.15415 24 3PZ 0.14363 25 4XX -0.02510 26 4YY 0.00501 27 4ZZ 0.00512 28 4XY 0.00365 29 4XZ 0.00795 30 4YZ 0.01409 31 3 C 1S 1.99207 32 2S 0.72365 33 2PX 0.60020 34 2PY 0.72421 35 2PZ 0.64701 36 3S 0.36863 37 3PX 0.34686 38 3PY 0.00262 39 3PZ 0.24516 40 4XX -0.02660 41 4YY 0.00936 42 4ZZ -0.01425 43 4XY 0.00866 44 4XZ 0.00317 45 4YZ 0.01063 46 4 N 1S 1.99293 47 2S 0.86647 48 2PX 0.63900 49 2PY 0.85525 50 2PZ 0.70769 51 3S 1.18635 52 3PX 0.38347 53 3PY 0.41828 54 3PZ 0.39810 55 4XX -0.02055 56 4YY -0.01231 57 4ZZ -0.01710 58 4XY 0.01001 59 4XZ 0.00332 60 4YZ 0.01145 61 5 C 1S 1.99207 62 2S 0.72365 63 2PX 0.60020 64 2PY 0.72421 65 2PZ 0.64701 66 3S 0.36863 67 3PX 0.34686 68 3PY 0.00262 69 3PZ 0.24516 70 4XX -0.02660 71 4YY 0.00936 72 4ZZ -0.01425 73 4XY 0.00866 74 4XZ 0.00317 75 4YZ 0.01063 76 6 N 1S 1.99293 77 2S 0.86647 78 2PX 0.63900 79 2PY 0.85525 80 2PZ 0.70769 81 3S 1.18635 82 3PX 0.38347 83 3PY 0.41828 84 3PZ 0.39810 85 4XX -0.02055 86 4YY -0.01231 87 4ZZ -0.01710 88 4XY 0.01001 89 4XZ 0.00332 90 4YZ 0.01145 91 7 C 1S 1.99207 92 2S 0.72365 93 2PX 0.60020 94 2PY 0.72421 95 2PZ 0.64701 96 3S 0.36863 97 3PX 0.34686 98 3PY 0.00262 99 3PZ 0.24516 100 4XX -0.02660 101 4YY 0.00936 102 4ZZ -0.01425 103 4XY 0.00866 104 4XZ 0.00317 105 4YZ 0.01063 106 8 N 1S 1.99293 107 2S 0.86647 108 2PX 0.63900 109 2PY 0.85525 110 2PZ 0.70769 111 3S 1.18635 112 3PX 0.38347 113 3PY 0.41828 114 3PZ 0.39810 115 4XX -0.02055 116 4YY -0.01231 117 4ZZ -0.01710 118 4XY 0.01001 119 4XZ 0.00332 120 4YZ 0.01145 121 9 C 1S 1.99207 122 2S 0.72365 123 2PX 0.60020 124 2PY 0.72421 125 2PZ 0.64701 126 3S 0.36863 127 3PX 0.34686 128 3PY 0.00262 129 3PZ 0.24516 130 4XX -0.02660 131 4YY 0.00936 132 4ZZ -0.01425 133 4XY 0.00866 134 4XZ 0.00317 135 4YZ 0.01063 136 10 N 1S 1.99293 137 2S 0.86647 138 2PX 0.63900 139 2PY 0.85525 140 2PZ 0.70769 141 3S 1.18635 142 3PX 0.38347 143 3PY 0.41828 144 3PZ 0.39810 145 4XX -0.02055 146 4YY -0.01231 147 4ZZ -0.01710 148 4XY 0.01001 149 4XZ 0.00332 150 4YZ 0.01145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956417 0.590733 -0.029741 -0.000027 -0.029741 -0.000027 2 C 0.590733 4.956417 0.267768 -0.075299 0.267768 -0.075299 3 C -0.029741 0.267768 4.696355 0.770767 -0.042681 -0.001502 4 N -0.000027 -0.075299 0.770767 6.732387 -0.001502 -0.000037 5 C -0.029741 0.267768 -0.042681 -0.001502 4.696355 0.770767 6 N -0.000027 -0.075299 -0.001502 -0.000037 0.770767 6.732387 7 C 0.267768 -0.029741 -0.019360 -0.002867 0.002664 -0.000038 8 N -0.075299 -0.000027 -0.002867 -0.001025 -0.000038 -0.000000 9 C 0.267768 -0.029741 0.002664 -0.000038 -0.019360 -0.002867 10 N -0.075299 -0.000027 -0.000038 -0.000000 -0.002867 -0.001025 7 8 9 10 1 C 0.267768 -0.075299 0.267768 -0.075299 2 C -0.029741 -0.000027 -0.029741 -0.000027 3 C -0.019360 -0.002867 0.002664 -0.000038 4 N -0.002867 -0.001025 -0.000038 -0.000000 5 C 0.002664 -0.000038 -0.019360 -0.002867 6 N -0.000038 -0.000000 -0.002867 -0.001025 7 C 4.696355 0.770767 -0.042681 -0.001502 8 N 0.770767 6.732387 -0.001502 -0.000037 9 C -0.042681 -0.001502 4.696355 0.770767 10 N -0.001502 -0.000037 0.770767 6.732387 Mulliken charges: 1 1 C 0.127448 2 C 0.127448 3 C 0.358635 4 N -0.422359 5 C 0.358635 6 N -0.422359 7 C 0.358635 8 N -0.422359 9 C 0.358635 10 N -0.422359 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.127448 2 C 0.127448 3 C 0.358635 4 N -0.422359 5 C 0.358635 6 N -0.422359 7 C 0.358635 8 N -0.422359 9 C 0.358635 10 N -0.422359 Electronic spatial extent (au): = 1450.9652 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4435 YY= -74.9212 ZZ= -63.9411 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.3251 YY= -11.1526 ZZ= -0.1725 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.5275 YYYY= -1191.9725 ZZZZ= -933.1501 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -175.4394 XXZZ= -150.9841 YYZZ= -432.3040 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 3.631552106319D+02 E-N=-1.764055144363D+03 KE= 4.423035049270D+02 Symmetry AG KE= 1.253410799603D+02 Symmetry B1G KE= 2.817202854476D+00 Symmetry B2G KE= 2.676053261317D+00 Symmetry B3G KE= 9.098756935522D+01 Symmetry AU KE= 2.915916196354D+00 Symmetry B1U KE= 1.223577622523D+02 Symmetry B2U KE= 9.000210299876D+01 Symmetry B3U KE= 5.205818048282D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (B3G)--O -14.415912 21.964908 2 (B1U)--O -14.415911 21.964992 3 (B2U)--O -14.415911 21.964816 4 (AG)--O -14.415911 21.965192 5 (AG)--O -10.378946 15.877553 6 (B1U)--O -10.377906 15.894193 7 (B3G)--O -10.311755 15.881749 8 (B1U)--O -10.311750 15.881040 9 (B2U)--O -10.311749 15.880345 10 (AG)--O -10.311734 15.876681 11 (AG)--O -0.980517 1.922201 12 (B1U)--O -0.959977 2.241303 13 (B2U)--O -0.958817 2.247962 14 (B3G)--O -0.955571 2.284059 15 (AG)--O -0.920524 1.974663 16 (B1U)--O -0.766331 1.631444 17 (B2U)--O -0.683937 1.423937 18 (AG)--O -0.620196 1.598488 19 (B3G)--O -0.584406 1.814231 20 (B3U)--O -0.486501 1.066623 21 (AG)--O -0.432825 1.918727 22 (B1U)--O -0.429439 2.090369 23 (B2U)--O -0.428258 2.017751 24 (B3G)--O -0.417681 2.004805 25 (B2G)--O -0.415132 1.338027 26 (AG)--O -0.404814 1.537034 27 (B1G)--O -0.400069 1.408601 28 (B2U)--O -0.399026 1.466240 29 (B1U)--O -0.394512 1.475540 30 (AU)--O -0.393376 1.457958 31 (B3G)--O -0.381723 1.544033 32 (B3U)--O -0.347295 1.536286 33 (B2G)--V -0.166881 1.543667 34 (AG)--V -0.086125 1.774650 35 (B2U)--V -0.050616 1.904209 36 (B1U)--V -0.046282 1.729302 37 (B1G)--V -0.036146 1.687293 38 (AU)--V -0.013551 1.825832 39 (B3U)--V 0.012040 1.845714 40 (B3G)--V 0.016539 1.989963 41 (B2U)--V 0.044649 2.055006 42 (B1U)--V 0.046644 2.673793 43 (AG)--V 0.059507 2.162329 44 (B2G)--V 0.105644 2.159154 45 (B3G)--V 0.204951 2.271843 46 (B2U)--V 0.285503 1.606473 47 (AG)--V 0.292699 1.637528 48 (B1U)--V 0.340676 1.903644 49 (B3G)--V 0.389979 1.994394 50 (B3U)--V 0.417432 1.966654 51 (B1U)--V 0.427159 2.535283 52 (AG)--V 0.444635 1.941691 53 (B1G)--V 0.488163 1.983284 54 (B2G)--V 0.502253 2.012895 55 (AG)--V 0.513669 1.705546 56 (B2U)--V 0.516882 1.965249 57 (B1U)--V 0.528277 1.884526 58 (AU)--V 0.579137 2.086870 59 (B3G)--V 0.601338 1.837454 60 (B3U)--V 0.606793 2.126597 61 (AG)--V 0.607848 1.811507 62 (B2U)--V 0.613591 2.186927 63 (B2U)--V 0.616604 2.024022 64 (B1U)--V 0.629614 2.024930 65 (AG)--V 0.665673 2.329134 66 (B1U)--V 0.666858 2.119751 67 (B3G)--V 0.688150 2.398628 68 (B2G)--V 0.693941 2.497209 69 (B1G)--V 0.741178 2.691115 70 (B1U)--V 0.770350 2.557178 71 (B3U)--V 0.785701 2.532833 72 (B3G)--V 0.786615 3.517926 73 (AG)--V 0.787703 2.634925 74 (AU)--V 0.798877 2.626677 75 (B2U)--V 0.809600 3.123794 76 (B1U)--V 0.860967 3.389211 77 (B2G)--V 0.862348 2.286542 78 (AG)--V 0.863697 2.228595 79 (B2U)--V 0.868187 2.858048 80 (AG)--V 0.876628 3.311323 81 (B3G)--V 0.928239 2.425493 82 (B1U)--V 1.081883 2.848054 83 (B3G)--V 1.098774 2.807366 84 (B2U)--V 1.147078 2.658256 85 (B3U)--V 1.213809 2.514825 86 (B1G)--V 1.232446 2.479814 87 (B3G)--V 1.289609 2.693535 88 (AU)--V 1.297271 2.609805 89 (B1U)--V 1.357358 2.602787 90 (AG)--V 1.419299 2.569562 91 (B2U)--V 1.433317 2.576267 92 (B2G)--V 1.463193 2.612727 93 (AU)--V 1.466409 2.619016 94 (B1G)--V 1.468346 2.620265 95 (B3U)--V 1.472355 2.635075 96 (B3G)--V 1.500341 2.732760 97 (AG)--V 1.507739 2.692004 98 (B1U)--V 1.508678 2.759116 99 (B2U)--V 1.528427 2.774031 100 (B2G)--V 1.602512 2.951760 101 (B3G)--V 1.623773 2.837330 102 (B1U)--V 1.656200 2.924782 103 (B3U)--V 1.664530 3.033372 104 (AG)--V 1.690441 3.083454 105 (B2U)--V 1.701275 3.155336 106 (B3G)--V 1.727123 3.288343 107 (B1G)--V 1.756893 3.100573 108 (B2U)--V 1.767724 3.549408 109 (B1U)--V 1.843258 3.130861 110 (AG)--V 1.843612 3.457706 111 (AU)--V 1.869194 3.067707 112 (B2G)--V 1.872188 3.033967 113 (B1G)--V 1.891163 3.061372 114 (B3U)--V 1.894009 3.064760 115 (B2U)--V 1.910106 3.120998 116 (AG)--V 1.915823 3.134869 117 (B3G)--V 1.933773 3.182353 118 (AU)--V 1.945306 3.245205 119 (B1U)--V 1.957532 3.238130 120 (AG)--V 2.023134 3.453958 121 (B1U)--V 2.098072 3.859082 122 (B2G)--V 2.212513 3.602438 123 (B3G)--V 2.218300 3.784562 124 (B1U)--V 2.460399 4.162124 125 (B2U)--V 2.523549 3.884968 126 (B3U)--V 2.545446 3.935262 127 (B1G)--V 2.605994 3.995959 128 (B3G)--V 2.624750 4.175784 129 (AG)--V 2.627604 4.372448 130 (B2G)--V 2.632831 4.023511 131 (B2U)--V 2.686241 4.426097 132 (B1U)--V 2.709390 4.571232 133 (AU)--V 2.715664 4.121264 134 (AG)--V 2.725917 4.307514 135 (B3G)--V 2.771959 4.783673 136 (B1U)--V 2.927265 4.981032 137 (AG)--V 2.981712 5.881778 138 (B2U)--V 3.092493 5.958363 139 (B1U)--V 3.199785 6.002840 140 (B3G)--V 3.337933 6.200956 141 (AG)--V 3.803223 9.934755 142 (B1U)--V 3.872966 9.971873 143 (B2U)--V 3.950884 9.910357 144 (AG)--V 3.967861 10.289125 145 (B3G)--V 4.116153 9.920312 146 (B1U)--V 4.217507 10.758526 147 (B2U)--V 4.308471 10.709142 148 (AG)--V 4.380548 10.059171 149 (B3G)--V 4.412473 10.912384 150 (B1U)--V 4.753027 10.436553 Total kinetic energy from orbitals= 4.423035049270D+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: C6N4 Storage needed: 68184 in NPA, 90565 in NBO ( 104857020 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99827 -10.23469 2 C 1 S Val( 2S) 0.92815 -0.28371 3 C 1 S Ryd( 3S) 0.00156 1.08074 4 C 1 S Ryd( 4S) 0.00001 3.88067 5 C 1 px Val( 2p) 1.01475 -0.23597 6 C 1 px Ryd( 3p) 0.00062 0.62446 7 C 1 py Val( 2p) 1.05577 -0.19162 8 C 1 py Ryd( 3p) 0.00526 1.08844 9 C 1 pz Val( 2p) 1.10390 -0.20008 10 C 1 pz Ryd( 3p) 0.00184 0.78494 11 C 1 dxy Ryd( 3d) 0.00038 1.72570 12 C 1 dxz Ryd( 3d) 0.00096 1.83098 13 C 1 dyz Ryd( 3d) 0.00091 2.35059 14 C 1 dx2y2 Ryd( 3d) 0.00068 2.22358 15 C 1 dz2 Ryd( 3d) 0.00074 2.39806 16 C 2 S Cor( 1S) 1.99827 -10.23469 17 C 2 S Val( 2S) 0.92815 -0.28371 18 C 2 S Ryd( 3S) 0.00156 1.08074 19 C 2 S Ryd( 4S) 0.00001 3.88067 20 C 2 px Val( 2p) 1.01475 -0.23597 21 C 2 px Ryd( 3p) 0.00062 0.62446 22 C 2 py Val( 2p) 1.05577 -0.19162 23 C 2 py Ryd( 3p) 0.00526 1.08844 24 C 2 pz Val( 2p) 1.10390 -0.20008 25 C 2 pz Ryd( 3p) 0.00184 0.78494 26 C 2 dxy Ryd( 3d) 0.00038 1.72570 27 C 2 dxz Ryd( 3d) 0.00096 1.83098 28 C 2 dyz Ryd( 3d) 0.00091 2.35059 29 C 2 dx2y2 Ryd( 3d) 0.00068 2.22358 30 C 2 dz2 Ryd( 3d) 0.00074 2.39806 31 C 3 S Cor( 1S) 1.99934 -10.19722 32 C 3 S Val( 2S) 0.85484 -0.24293 33 C 3 S Ryd( 3S) 0.00668 1.09707 34 C 3 S Ryd( 4S) 0.00020 3.60724 35 C 3 px Val( 2p) 0.94617 -0.17095 36 C 3 px Ryd( 3p) 0.00040 0.55703 37 C 3 py Val( 2p) 0.95432 -0.05556 38 C 3 py Ryd( 3p) 0.01389 0.68624 39 C 3 pz Val( 2p) 0.95194 -0.13314 40 C 3 pz Ryd( 3p) 0.00655 0.65015 41 C 3 dxy Ryd( 3d) 0.00059 2.09764 42 C 3 dxz Ryd( 3d) 0.00024 1.81140 43 C 3 dyz Ryd( 3d) 0.00056 2.60533 44 C 3 dx2y2 Ryd( 3d) 0.00045 2.35918 45 C 3 dz2 Ryd( 3d) 0.00039 2.08068 46 N 4 S Cor( 1S) 1.99966 -14.16550 47 N 4 S Val( 2S) 1.61569 -0.66255 48 N 4 S Ryd( 3S) 0.00345 1.79546 49 N 4 S Ryd( 4S) 0.00001 3.92032 50 N 4 px Val( 2p) 1.03998 -0.20384 51 N 4 px Ryd( 3p) 0.00026 0.74376 52 N 4 py Val( 2p) 1.38343 -0.23195 53 N 4 py Ryd( 3p) 0.00161 0.73826 54 N 4 pz Val( 2p) 1.14879 -0.21240 55 N 4 pz Ryd( 3p) 0.00070 0.75518 56 N 4 dxy Ryd( 3d) 0.00301 1.76866 57 N 4 dxz Ryd( 3d) 0.00099 1.71286 58 N 4 dyz Ryd( 3d) 0.00377 2.16680 59 N 4 dx2y2 Ryd( 3d) 0.00284 2.05073 60 N 4 dz2 Ryd( 3d) 0.00233 1.79494 61 C 5 S Cor( 1S) 1.99934 -10.19722 62 C 5 S Val( 2S) 0.85484 -0.24293 63 C 5 S Ryd( 3S) 0.00668 1.09707 64 C 5 S Ryd( 4S) 0.00020 3.60724 65 C 5 px Val( 2p) 0.94617 -0.17095 66 C 5 px Ryd( 3p) 0.00040 0.55703 67 C 5 py Val( 2p) 0.95432 -0.05556 68 C 5 py Ryd( 3p) 0.01389 0.68624 69 C 5 pz Val( 2p) 0.95194 -0.13314 70 C 5 pz Ryd( 3p) 0.00655 0.65015 71 C 5 dxy Ryd( 3d) 0.00059 2.09764 72 C 5 dxz Ryd( 3d) 0.00024 1.81140 73 C 5 dyz Ryd( 3d) 0.00056 2.60533 74 C 5 dx2y2 Ryd( 3d) 0.00045 2.35918 75 C 5 dz2 Ryd( 3d) 0.00039 2.08068 76 N 6 S Cor( 1S) 1.99966 -14.16550 77 N 6 S Val( 2S) 1.61569 -0.66255 78 N 6 S Ryd( 3S) 0.00345 1.79546 79 N 6 S Ryd( 4S) 0.00001 3.92032 80 N 6 px Val( 2p) 1.03998 -0.20384 81 N 6 px Ryd( 3p) 0.00026 0.74376 82 N 6 py Val( 2p) 1.38343 -0.23195 83 N 6 py Ryd( 3p) 0.00161 0.73826 84 N 6 pz Val( 2p) 1.14879 -0.21240 85 N 6 pz Ryd( 3p) 0.00070 0.75518 86 N 6 dxy Ryd( 3d) 0.00301 1.76866 87 N 6 dxz Ryd( 3d) 0.00099 1.71286 88 N 6 dyz Ryd( 3d) 0.00377 2.16680 89 N 6 dx2y2 Ryd( 3d) 0.00284 2.05073 90 N 6 dz2 Ryd( 3d) 0.00233 1.79494 91 C 7 S Cor( 1S) 1.99934 -10.19722 92 C 7 S Val( 2S) 0.85484 -0.24293 93 C 7 S Ryd( 3S) 0.00668 1.09707 94 C 7 S Ryd( 4S) 0.00020 3.60724 95 C 7 px Val( 2p) 0.94617 -0.17095 96 C 7 px Ryd( 3p) 0.00040 0.55703 97 C 7 py Val( 2p) 0.95432 -0.05556 98 C 7 py Ryd( 3p) 0.01389 0.68624 99 C 7 pz Val( 2p) 0.95194 -0.13314 100 C 7 pz Ryd( 3p) 0.00655 0.65015 101 C 7 dxy Ryd( 3d) 0.00059 2.09764 102 C 7 dxz Ryd( 3d) 0.00024 1.81140 103 C 7 dyz Ryd( 3d) 0.00056 2.60533 104 C 7 dx2y2 Ryd( 3d) 0.00045 2.35918 105 C 7 dz2 Ryd( 3d) 0.00039 2.08068 106 N 8 S Cor( 1S) 1.99966 -14.16550 107 N 8 S Val( 2S) 1.61569 -0.66255 108 N 8 S Ryd( 3S) 0.00345 1.79546 109 N 8 S Ryd( 4S) 0.00001 3.92032 110 N 8 px Val( 2p) 1.03998 -0.20384 111 N 8 px Ryd( 3p) 0.00026 0.74376 112 N 8 py Val( 2p) 1.38343 -0.23195 113 N 8 py Ryd( 3p) 0.00161 0.73826 114 N 8 pz Val( 2p) 1.14879 -0.21240 115 N 8 pz Ryd( 3p) 0.00070 0.75518 116 N 8 dxy Ryd( 3d) 0.00301 1.76866 117 N 8 dxz Ryd( 3d) 0.00099 1.71286 118 N 8 dyz Ryd( 3d) 0.00377 2.16680 119 N 8 dx2y2 Ryd( 3d) 0.00284 2.05073 120 N 8 dz2 Ryd( 3d) 0.00233 1.79494 121 C 9 S Cor( 1S) 1.99934 -10.19722 122 C 9 S Val( 2S) 0.85484 -0.24293 123 C 9 S Ryd( 3S) 0.00668 1.09707 124 C 9 S Ryd( 4S) 0.00020 3.60724 125 C 9 px Val( 2p) 0.94617 -0.17095 126 C 9 px Ryd( 3p) 0.00040 0.55703 127 C 9 py Val( 2p) 0.95432 -0.05556 128 C 9 py Ryd( 3p) 0.01389 0.68624 129 C 9 pz Val( 2p) 0.95194 -0.13314 130 C 9 pz Ryd( 3p) 0.00655 0.65015 131 C 9 dxy Ryd( 3d) 0.00059 2.09764 132 C 9 dxz Ryd( 3d) 0.00024 1.81140 133 C 9 dyz Ryd( 3d) 0.00056 2.60533 134 C 9 dx2y2 Ryd( 3d) 0.00045 2.35918 135 C 9 dz2 Ryd( 3d) 0.00039 2.08068 136 N 10 S Cor( 1S) 1.99966 -14.16550 137 N 10 S Val( 2S) 1.61569 -0.66255 138 N 10 S Ryd( 3S) 0.00345 1.79546 139 N 10 S Ryd( 4S) 0.00001 3.92032 140 N 10 px Val( 2p) 1.03998 -0.20384 141 N 10 px Ryd( 3p) 0.00026 0.74376 142 N 10 py Val( 2p) 1.38343 -0.23195 143 N 10 py Ryd( 3p) 0.00161 0.73826 144 N 10 pz Val( 2p) 1.14879 -0.21240 145 N 10 pz Ryd( 3p) 0.00070 0.75518 146 N 10 dxy Ryd( 3d) 0.00301 1.76866 147 N 10 dxz Ryd( 3d) 0.00099 1.71286 148 N 10 dyz Ryd( 3d) 0.00377 2.16680 149 N 10 dx2y2 Ryd( 3d) 0.00284 2.05073 150 N 10 dz2 Ryd( 3d) 0.00233 1.79494 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.11380 1.99827 4.10257 0.01296 6.11380 C 2 -0.11380 1.99827 4.10257 0.01296 6.11380 C 3 0.26341 1.99934 3.70728 0.02996 5.73659 N 4 -0.20651 1.99966 5.18788 0.01897 7.20651 C 5 0.26341 1.99934 3.70728 0.02996 5.73659 N 6 -0.20651 1.99966 5.18788 0.01897 7.20651 C 7 0.26341 1.99934 3.70728 0.02996 5.73659 N 8 -0.20651 1.99966 5.18788 0.01897 7.20651 C 9 0.26341 1.99934 3.70728 0.02996 5.73659 N 10 -0.20651 1.99966 5.18788 0.01897 7.20651 ======================================================================= * Total * -0.00000 19.99257 43.78580 0.22163 64.00000 Natural Population -------------------------------------------------------- Core 19.99257 ( 99.9628% of 20) Valence 43.78580 ( 99.5132% of 44) Natural Minimal Basis 63.77837 ( 99.6537% of 64) Natural Rydberg Basis 0.22163 ( 0.3463% of 64) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.93)2p( 3.17)3p( 0.01) C 2 [core]2S( 0.93)2p( 3.17)3p( 0.01) C 3 [core]2S( 0.85)2p( 2.85)3S( 0.01)3p( 0.02) N 4 [core]2S( 1.62)2p( 3.57)3d( 0.01) C 5 [core]2S( 0.85)2p( 2.85)3S( 0.01)3p( 0.02) N 6 [core]2S( 1.62)2p( 3.57)3d( 0.01) C 7 [core]2S( 0.85)2p( 2.85)3S( 0.01)3p( 0.02) N 8 [core]2S( 1.62)2p( 3.57)3d( 0.01) C 9 [core]2S( 0.85)2p( 2.85)3S( 0.01)3p( 0.02) N 10 [core]2S( 1.62)2p( 3.57)3d( 0.01) 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 62.49005 1.50995 10 17 0 5 1 1 0.72 2(2) 1.90 62.49005 1.50995 10 17 0 5 1 1 0.72 3(1) 1.80 63.34158 0.65842 10 18 0 4 0 1 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 19.99254 ( 99.963% of 20) Valence Lewis 43.34904 ( 98.521% of 44) ================== ============================ Total Lewis 63.34158 ( 98.971% of 64) ----------------------------------------------------- Valence non-Lewis 0.55103 ( 0.861% of 64) Rydberg non-Lewis 0.10739 ( 0.168% of 64) ================== ============================ Total non-Lewis 0.65842 ( 1.029% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97309) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 41.48%)p 1.41( 58.48%)d 0.00( 0.04%) -0.0002 0.6437 -0.0193 -0.0010 0.0000 0.0000 -0.0000 0.0000 -0.7645 -0.0172 0.0000 0.0000 -0.0000 -0.0015 0.0204 ( 50.00%) 0.7071* C 2 s( 41.48%)p 1.41( 58.48%)d 0.00( 0.04%) -0.0002 0.6437 -0.0193 -0.0010 0.0000 0.0000 -0.0000 0.0000 0.7645 0.0172 0.0000 0.0000 0.0000 -0.0015 0.0204 2. (1.86702) BD ( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0276 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.0000 0.0000 0.0000 3. (1.97700) BD ( 1) C 1 - C 7 ( 51.99%) 0.7210* C 1 s( 29.27%)p 2.42( 70.68%)d 0.00( 0.05%) -0.0005 0.5409 0.0095 0.0005 0.0000 0.0000 0.7065 -0.0241 0.4550 0.0048 0.0000 0.0000 0.0156 -0.0159 -0.0024 ( 48.01%) 0.6929* C 7 s( 50.54%)p 0.98( 49.42%)d 0.00( 0.04%) 0.0002 0.7096 0.0434 0.0026 0.0000 0.0000 -0.6147 0.0095 -0.3406 0.0149 0.0000 0.0000 0.0144 -0.0137 -0.0038 4. (1.97700) BD ( 1) C 1 - C 9 ( 51.99%) 0.7210* C 1 s( 29.27%)p 2.42( 70.68%)d 0.00( 0.05%) -0.0005 0.5409 0.0095 0.0005 0.0000 0.0000 -0.7065 0.0241 0.4550 0.0048 0.0000 0.0000 -0.0156 -0.0159 -0.0024 ( 48.01%) 0.6929* C 9 s( 50.54%)p 0.98( 49.42%)d 0.00( 0.04%) 0.0002 0.7096 0.0434 0.0026 0.0000 0.0000 0.6147 -0.0095 -0.3406 0.0149 0.0000 0.0000 -0.0144 -0.0137 -0.0038 5. (1.97700) BD ( 1) C 2 - C 3 ( 51.99%) 0.7210* C 2 s( 29.27%)p 2.42( 70.68%)d 0.00( 0.05%) -0.0005 0.5409 0.0095 0.0005 0.0000 0.0000 0.7065 -0.0241 -0.4550 -0.0048 0.0000 0.0000 -0.0156 -0.0159 -0.0024 ( 48.01%) 0.6929* C 3 s( 50.54%)p 0.98( 49.42%)d 0.00( 0.04%) 0.0002 0.7096 0.0434 0.0026 0.0000 0.0000 -0.6147 0.0095 0.3406 -0.0149 0.0000 0.0000 -0.0144 -0.0137 -0.0038 6. (1.97700) BD ( 1) C 2 - C 5 ( 51.99%) 0.7210* C 2 s( 29.27%)p 2.42( 70.68%)d 0.00( 0.05%) -0.0005 0.5409 0.0095 0.0005 0.0000 0.0000 -0.7065 0.0241 -0.4550 -0.0048 0.0000 0.0000 0.0156 -0.0159 -0.0024 ( 48.01%) 0.6929* C 5 s( 50.54%)p 0.98( 49.42%)d 0.00( 0.04%) 0.0002 0.7096 0.0434 0.0026 0.0000 0.0000 0.6147 -0.0095 0.3406 -0.0149 0.0000 0.0000 0.0144 -0.0137 -0.0038 7. (1.99738) BD ( 1) C 3 - N 4 ( 42.48%) 0.6518* C 3 s( 49.07%)p 1.04( 50.90%)d 0.00( 0.03%) -0.0002 0.6989 -0.0478 -0.0046 0.0000 0.0000 0.5730 0.0592 -0.4197 -0.0330 0.0000 0.0000 -0.0124 -0.0100 -0.0005 ( 57.52%) 0.7584* N 4 s( 42.67%)p 1.34( 57.00%)d 0.01( 0.34%) 0.0000 0.6521 -0.0385 0.0010 0.0000 0.0000 -0.6883 -0.0072 0.3100 0.0026 0.0000 0.0000 -0.0413 -0.0396 -0.0105 8. (1.98291) BD ( 2) C 3 - N 4 ( 47.60%) 0.6899* C 3 s( 0.39%)p99.99( 99.55%)d 0.14( 0.06%) -0.0001 0.0625 0.0026 0.0016 0.0000 0.0000 0.5383 -0.0027 0.8398 -0.0214 0.0000 0.0000 0.0110 -0.0114 -0.0177 ( 52.40%) 0.7239* N 4 s( 0.22%)p99.99( 99.40%)d 1.74( 0.38%) -0.0000 0.0469 -0.0016 0.0000 0.0000 0.0000 0.4460 0.0081 0.8915 0.0128 0.0000 0.0000 -0.0341 0.0240 0.0458 9. (1.95412) BD ( 3) C 3 - N 4 ( 47.46%) 0.6889* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0098 0.0000 0.0000 0.0000 0.0000 0.0197 -0.0115 0.0000 0.0000 0.0000 ( 52.54%) 0.7249* N 4 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0131 0.0000 0.0000 0.0000 0.0000 -0.0535 0.0308 0.0000 0.0000 0.0000 10. (1.99738) BD ( 1) C 5 - N 6 ( 42.48%) 0.6518* C 5 s( 49.07%)p 1.04( 50.90%)d 0.00( 0.03%) -0.0002 0.6989 -0.0478 -0.0046 0.0000 0.0000 -0.5730 -0.0592 -0.4197 -0.0330 0.0000 0.0000 0.0124 -0.0100 -0.0005 ( 57.52%) 0.7584* N 6 s( 42.67%)p 1.34( 57.00%)d 0.01( 0.34%) 0.0000 0.6521 -0.0385 0.0010 0.0000 0.0000 0.6883 0.0072 0.3100 0.0026 0.0000 0.0000 0.0413 -0.0396 -0.0105 11. (1.98291) BD ( 2) C 5 - N 6 ( 47.60%) 0.6899* C 5 s( 0.39%)p99.99( 99.55%)d 0.14( 0.06%) -0.0001 0.0625 0.0026 0.0016 0.0000 0.0000 -0.5383 0.0027 0.8398 -0.0214 0.0000 0.0000 -0.0110 -0.0114 -0.0177 ( 52.40%) 0.7239* N 6 s( 0.22%)p99.99( 99.40%)d 1.74( 0.38%) -0.0000 0.0469 -0.0016 0.0000 0.0000 0.0000 -0.4460 -0.0081 0.8915 0.0128 0.0000 0.0000 0.0341 0.0240 0.0458 12. (1.95412) BD ( 3) C 5 - N 6 ( 47.46%) 0.6889* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0098 0.0000 0.0000 0.0000 0.0000 -0.0197 -0.0115 0.0000 0.0000 0.0000 ( 52.54%) 0.7249* N 6 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0131 0.0000 0.0000 0.0000 0.0000 0.0535 0.0308 0.0000 0.0000 0.0000 13. (1.99738) BD ( 1) C 7 - N 8 ( 42.48%) 0.6518* C 7 s( 49.07%)p 1.04( 50.90%)d 0.00( 0.03%) -0.0002 0.6989 -0.0478 -0.0046 0.0000 0.0000 0.5730 0.0592 0.4197 0.0330 0.0000 0.0000 0.0124 -0.0100 -0.0005 ( 57.52%) 0.7584* N 8 s( 42.67%)p 1.34( 57.00%)d 0.01( 0.34%) 0.0000 0.6521 -0.0385 0.0010 0.0000 0.0000 -0.6883 -0.0072 -0.3100 -0.0026 0.0000 0.0000 0.0413 -0.0396 -0.0105 14. (1.98291) BD ( 2) C 7 - N 8 ( 47.60%) 0.6899* C 7 s( 0.39%)p99.99( 99.55%)d 0.14( 0.06%) 0.0001 -0.0625 -0.0026 -0.0016 0.0000 0.0000 -0.5383 0.0027 0.8398 -0.0214 0.0000 0.0000 0.0110 0.0114 0.0177 ( 52.40%) 0.7239* N 8 s( 0.22%)p99.99( 99.40%)d 1.74( 0.38%) 0.0000 -0.0469 0.0016 -0.0000 0.0000 0.0000 -0.4460 -0.0081 0.8915 0.0128 0.0000 0.0000 -0.0341 -0.0240 -0.0458 15. (1.95412) BD ( 3) C 7 - N 8 ( 47.46%) 0.6889* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0098 0.0000 0.0000 0.0000 0.0000 0.0197 0.0115 0.0000 0.0000 0.0000 ( 52.54%) 0.7249* N 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0131 0.0000 0.0000 0.0000 0.0000 -0.0535 -0.0308 0.0000 0.0000 0.0000 16. (1.99738) BD ( 1) C 9 - N 10 ( 42.48%) 0.6518* C 9 s( 49.07%)p 1.04( 50.90%)d 0.00( 0.03%) -0.0002 0.6989 -0.0478 -0.0046 0.0000 0.0000 -0.5730 -0.0592 0.4197 0.0330 0.0000 0.0000 -0.0124 -0.0100 -0.0005 ( 57.52%) 0.7584* N 10 s( 42.67%)p 1.34( 57.00%)d 0.01( 0.34%) 0.0000 0.6521 -0.0385 0.0010 0.0000 0.0000 0.6883 0.0072 -0.3100 -0.0026 0.0000 0.0000 -0.0413 -0.0396 -0.0105 17. (1.98291) BD ( 2) C 9 - N 10 ( 47.60%) 0.6899* C 9 s( 0.39%)p99.99( 99.55%)d 0.14( 0.06%) 0.0001 -0.0625 -0.0026 -0.0016 0.0000 0.0000 0.5383 -0.0027 0.8398 -0.0214 0.0000 0.0000 -0.0110 0.0114 0.0177 ( 52.40%) 0.7239* N 10 s( 0.22%)p99.99( 99.40%)d 1.74( 0.38%) 0.0000 -0.0469 0.0016 -0.0000 0.0000 0.0000 0.4460 0.0081 0.8915 0.0128 0.0000 0.0000 0.0341 -0.0240 -0.0458 18. (1.95412) BD ( 3) C 9 - N 10 ( 47.46%) 0.6889* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0098 0.0000 0.0000 0.0000 0.0000 -0.0197 0.0115 0.0000 0.0000 0.0000 ( 52.54%) 0.7249* N 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0131 0.0000 0.0000 0.0000 0.0000 0.0535 -0.0308 0.0000 0.0000 0.0000 19. (1.99828) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 20. (1.99828) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 21. (1.99934) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 22. (1.99966) CR ( 1) N 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 -0.0000 0.0000 0.0000 0.0004 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99934) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0003 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 24. (1.99966) CR ( 1) N 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 -0.0000 0.0000 0.0000 -0.0004 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 25. (1.99934) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 26. (1.99966) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 -0.0000 0.0000 0.0000 0.0004 -0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 27. (1.99934) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 28. (1.99966) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 -0.0000 0.0000 0.0000 -0.0004 0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.96583) LP ( 1) N 4 s( 57.18%)p 0.75( 42.77%)d 0.00( 0.05%) -0.0007 0.7559 0.0188 -0.0005 0.0000 0.0000 0.5677 -0.0228 -0.3236 0.0135 0.0000 0.0000 0.0168 0.0148 0.0030 30. (1.96583) LP ( 1) N 6 s( 57.18%)p 0.75( 42.77%)d 0.00( 0.05%) -0.0007 0.7559 0.0188 -0.0005 0.0000 0.0000 -0.5677 0.0228 -0.3236 0.0135 0.0000 0.0000 -0.0168 0.0148 0.0030 31. (1.96583) LP ( 1) N 8 s( 57.18%)p 0.75( 42.77%)d 0.00( 0.05%) -0.0007 0.7559 0.0188 -0.0005 0.0000 0.0000 0.5677 -0.0228 0.3236 -0.0135 0.0000 0.0000 -0.0168 0.0148 0.0030 32. (1.96583) LP ( 1) N 10 s( 57.18%)p 0.75( 42.77%)d 0.00( 0.05%) -0.0007 0.7559 0.0188 -0.0005 0.0000 0.0000 -0.5677 0.0228 0.3236 -0.0135 0.0000 0.0000 0.0168 0.0148 0.0030 33. (0.00458) RY*( 1) C 1 s( 0.00%)p 1.00( 93.74%)d 0.07( 6.26%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0385 0.9674 -0.0000 0.0000 0.0000 0.0000 -0.2502 -0.0000 -0.0000 34. (0.00159) RY*( 2) C 1 s( 1.96%)p50.05( 98.01%)d 0.01( 0.03%) 0.0000 0.0061 0.1383 -0.0207 0.0000 0.0000 0.0000 -0.0000 -0.0209 0.9898 0.0000 0.0000 0.0000 -0.0092 -0.0137 35. (0.00107) RY*( 3) C 1 s( 85.43%)p 0.02( 1.92%)d 0.15( 12.65%) -0.0000 -0.0006 0.9238 -0.0291 0.0000 0.0000 0.0000 -0.0000 -0.0271 -0.1361 0.0000 0.0000 0.0000 -0.2436 -0.2591 36. (0.00061) RY*( 4) C 1 s( 0.00%)p 1.00( 32.36%)d 2.09( 67.64%) 0.0000 0.0000 0.0000 0.0000 0.0134 0.5687 0.0000 0.0000 0.0000 0.0000 0.0000 0.8224 0.0000 0.0000 0.0000 37. (0.00043) RY*( 5) C 1 s( 12.33%)p 0.01( 0.13%)d 7.10( 87.55%) 0.0000 0.0020 0.3510 -0.0069 0.0000 0.0000 -0.0000 0.0000 0.0132 -0.0333 0.0000 0.0000 -0.0000 0.5268 0.7733 38. (0.00038) RY*( 6) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 39. (0.00027) RY*( 7) C 1 s( 0.00%)p 1.00( 67.72%)d 0.48( 32.28%) 0.0000 0.0000 0.0000 0.0000 -0.0290 0.8224 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5682 0.0000 0.0000 0.0000 40. (0.00020) RY*( 8) C 1 s( 0.00%)p 1.00( 6.31%)d14.85( 93.69%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0128 0.2508 0.0000 0.0000 0.0000 0.0000 0.9679 -0.0000 -0.0000 41. (0.00002) RY*( 9) C 1 s( 0.31%)p 0.02( 0.01%)d99.99( 99.69%) 42. (0.00001) RY*(10) C 1 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%) 43. (0.00458) RY*( 1) C 2 s( 0.00%)p 1.00( 93.74%)d 0.07( 6.26%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0385 0.9674 0.0000 -0.0000 0.0000 0.0000 0.2502 0.0000 -0.0000 44. (0.00159) RY*( 2) C 2 s( 1.96%)p50.05( 98.01%)d 0.01( 0.03%) 0.0000 0.0061 0.1383 -0.0207 -0.0000 -0.0000 0.0000 -0.0000 0.0209 -0.9898 -0.0000 -0.0000 -0.0000 -0.0092 -0.0137 45. (0.00107) RY*( 3) C 2 s( 85.43%)p 0.02( 1.92%)d 0.15( 12.65%) -0.0000 -0.0006 0.9238 -0.0291 0.0000 0.0000 0.0000 -0.0000 0.0271 0.1361 0.0000 0.0000 -0.0000 -0.2436 -0.2591 46. (0.00061) RY*( 4) C 2 s( 0.00%)p 1.00( 32.36%)d 2.09( 67.64%) 0.0000 0.0000 0.0000 0.0000 -0.0134 -0.5687 0.0000 0.0000 0.0000 0.0000 0.0000 0.8224 0.0000 0.0000 0.0000 47. (0.00043) RY*( 5) C 2 s( 12.33%)p 0.01( 0.13%)d 7.10( 87.55%) 0.0000 0.0020 0.3510 -0.0069 0.0000 0.0000 -0.0000 0.0000 -0.0132 0.0333 0.0000 0.0000 0.0000 0.5268 0.7733 48. (0.00038) RY*( 6) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 49. (0.00027) RY*( 7) C 2 s( 0.00%)p 1.00( 67.72%)d 0.48( 32.28%) 0.0000 0.0000 0.0000 0.0000 -0.0290 0.8224 0.0000 0.0000 0.0000 0.0000 0.0000 0.5682 0.0000 0.0000 0.0000 50. (0.00020) RY*( 8) C 2 s( 0.00%)p 1.00( 6.31%)d14.85( 93.69%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0128 -0.2508 0.0000 0.0000 0.0000 0.0000 0.9679 0.0000 0.0000 51. (0.00002) RY*( 9) C 2 s( 0.31%)p 0.02( 0.01%)d99.99( 99.69%) 52. (0.00001) RY*(10) C 2 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%) 53. (0.01631) RY*( 1) C 3 s( 16.92%)p 4.87( 82.36%)d 0.04( 0.72%) 0.0000 0.0524 0.4022 -0.0685 -0.0000 -0.0000 0.0519 -0.7922 -0.0299 0.4386 -0.0000 -0.0000 -0.0626 -0.0556 -0.0139 54. (0.00246) RY*( 2) C 3 s( 2.95%)p31.02( 91.61%)d 1.84( 5.44%) 0.0000 -0.0099 0.1546 0.0743 -0.0000 -0.0000 -0.0017 -0.4084 -0.0286 -0.8651 -0.0000 -0.0000 0.1337 -0.0798 -0.1736 55. (0.00081) RY*( 3) C 3 s( 0.00%)p 1.00( 43.32%)d 1.31( 56.68%) 0.0000 0.0000 0.0000 0.0000 0.0236 0.6577 0.0000 0.0000 0.0000 0.0000 -0.6221 0.4241 0.0000 0.0000 0.0000 56. (0.00052) RY*( 4) C 3 s( 81.58%)p 0.19( 15.72%)d 0.03( 2.70%) 0.0000 -0.0144 0.8693 0.2448 0.0000 0.0000 0.0364 0.3929 -0.0220 -0.0313 0.0000 0.0000 0.0039 0.1580 0.0448 57. (0.00011) RY*( 5) C 3 s( 42.47%)p 0.09( 3.81%)d 1.26( 53.71%) -0.0000 0.0303 -0.1840 0.6245 0.0000 0.0000 -0.0022 -0.1652 0.0034 0.1041 0.0000 0.0000 0.5701 0.4016 0.2255 58. (0.00002) RY*( 6) C 3 s( 0.00%)p 1.00( 47.19%)d 1.12( 52.81%) 59. (0.00002) RY*( 7) C 3 s( 41.56%)p 0.03( 1.05%)d 1.38( 57.39%) 60. (0.00002) RY*( 8) C 3 s( 2.60%)p 1.34( 3.48%)d36.11( 93.92%) 61. (0.00001) RY*( 9) C 3 s( 11.91%)p 0.18( 2.09%)d 7.22( 86.00%) 62. (0.00001) RY*(10) C 3 s( 0.00%)p 1.00( 9.55%)d 9.47( 90.45%) 63. (0.00169) RY*( 1) N 4 s( 67.68%)p 0.46( 31.22%)d 0.02( 1.11%) -0.0000 0.0251 0.8208 0.0496 0.0000 0.0000 -0.0307 0.5015 0.0142 -0.2439 0.0000 0.0000 0.0725 0.0739 0.0188 64. (0.00011) RY*( 2) N 4 s( 0.00%)p 1.00( 98.90%)d 0.01( 1.10%) 0.0000 0.0000 0.0000 0.0000 -0.0066 0.9945 0.0000 0.0000 0.0000 0.0000 0.0942 -0.0456 0.0000 0.0000 0.0000 65. (0.00012) RY*( 3) N 4 s( 29.27%)p 1.76( 51.47%)d 0.66( 19.26%) 0.0000 -0.0210 0.5376 -0.0569 -0.0000 -0.0000 -0.0049 -0.5699 0.0013 0.4357 -0.0000 -0.0000 -0.3326 -0.2801 -0.0599 66. (0.00004) RY*( 4) N 4 s( 0.75%)p99.99( 97.88%)d 1.84( 1.37%) 67. (0.00000) RY*( 5) N 4 s( 99.16%)p 0.01( 0.81%)d 0.00( 0.02%) 68. (0.00000) RY*( 6) N 4 s( 0.00%)p 1.00( 1.18%)d84.06( 98.82%) 69. (0.00000) RY*( 7) N 4 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 70. (0.00000) RY*( 8) N 4 s( 2.13%)p 5.62( 12.00%)d40.24( 85.86%) 71. (0.00000) RY*( 9) N 4 s( 0.93%)p 7.26( 6.73%)d99.66( 92.35%) 72. (0.00000) RY*(10) N 4 s( 0.02%)p33.62( 0.73%)d99.99( 99.25%) 73. (0.01631) RY*( 1) C 5 s( 16.92%)p 4.87( 82.36%)d 0.04( 0.72%) 0.0000 0.0524 0.4022 -0.0685 0.0000 0.0000 -0.0519 0.7922 -0.0299 0.4386 0.0000 0.0000 0.0626 -0.0556 -0.0139 74. (0.00246) RY*( 2) C 5 s( 2.95%)p31.02( 91.61%)d 1.84( 5.44%) 0.0000 -0.0099 0.1546 0.0743 -0.0000 -0.0000 0.0017 0.4084 -0.0286 -0.8651 -0.0000 -0.0000 -0.1337 -0.0798 -0.1736 75. (0.00081) RY*( 3) C 5 s( 0.00%)p 1.00( 43.32%)d 1.31( 56.68%) 0.0000 0.0000 0.0000 0.0000 0.0236 0.6577 0.0000 0.0000 0.0000 0.0000 0.6221 0.4241 0.0000 0.0000 0.0000 76. (0.00052) RY*( 4) C 5 s( 81.58%)p 0.19( 15.72%)d 0.03( 2.70%) 0.0000 -0.0144 0.8693 0.2448 0.0000 0.0000 -0.0364 -0.3929 -0.0220 -0.0313 0.0000 0.0000 -0.0039 0.1580 0.0448 77. (0.00011) RY*( 5) C 5 s( 42.47%)p 0.09( 3.81%)d 1.26( 53.71%) -0.0000 0.0303 -0.1840 0.6245 0.0000 0.0000 0.0022 0.1652 0.0034 0.1041 0.0000 0.0000 -0.5701 0.4016 0.2255 78. (0.00002) RY*( 6) C 5 s( 0.00%)p 1.00( 47.19%)d 1.12( 52.81%) 79. (0.00002) RY*( 7) C 5 s( 41.56%)p 0.03( 1.05%)d 1.38( 57.39%) 80. (0.00002) RY*( 8) C 5 s( 2.60%)p 1.34( 3.48%)d36.11( 93.92%) 81. (0.00001) RY*( 9) C 5 s( 11.91%)p 0.18( 2.09%)d 7.22( 86.00%) 82. (0.00001) RY*(10) C 5 s( 0.00%)p 1.00( 9.55%)d 9.47( 90.45%) 83. (0.00169) RY*( 1) N 6 s( 67.68%)p 0.46( 31.22%)d 0.02( 1.11%) 0.0000 0.0251 0.8208 0.0496 0.0000 0.0000 0.0307 -0.5015 0.0142 -0.2439 0.0000 0.0000 -0.0725 0.0739 0.0188 84. (0.00011) RY*( 2) N 6 s( 0.00%)p 1.00( 98.90%)d 0.01( 1.10%) 0.0000 0.0000 0.0000 0.0000 -0.0066 0.9945 0.0000 0.0000 0.0000 0.0000 -0.0942 -0.0456 0.0000 0.0000 0.0000 85. (0.00012) RY*( 3) N 6 s( 29.27%)p 1.76( 51.47%)d 0.66( 19.26%) 0.0000 -0.0210 0.5376 -0.0569 0.0000 0.0000 0.0049 0.5699 0.0013 0.4357 0.0000 0.0000 0.3326 -0.2801 -0.0599 86. (0.00004) RY*( 4) N 6 s( 0.75%)p99.99( 97.88%)d 1.84( 1.37%) 87. (0.00000) RY*( 5) N 6 s( 99.16%)p 0.01( 0.81%)d 0.00( 0.02%) 88. (0.00000) RY*( 6) N 6 s( 0.00%)p 1.00( 1.18%)d84.06( 98.82%) 89. (0.00000) RY*( 7) N 6 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 90. (0.00000) RY*( 8) N 6 s( 2.13%)p 5.62( 12.00%)d40.24( 85.86%) 91. (0.00000) RY*( 9) N 6 s( 0.93%)p 7.26( 6.73%)d99.66( 92.35%) 92. (0.00000) RY*(10) N 6 s( 0.02%)p33.62( 0.73%)d99.99( 99.25%) 93. (0.01631) RY*( 1) C 7 s( 16.92%)p 4.87( 82.36%)d 0.04( 0.72%) 0.0000 0.0524 0.4022 -0.0685 -0.0000 -0.0000 0.0519 -0.7922 0.0299 -0.4386 -0.0000 -0.0000 0.0626 -0.0556 -0.0139 94. (0.00246) RY*( 2) C 7 s( 2.95%)p31.02( 91.61%)d 1.84( 5.44%) 0.0000 -0.0099 0.1546 0.0743 0.0000 0.0000 -0.0017 -0.4084 0.0286 0.8651 0.0000 0.0000 -0.1337 -0.0798 -0.1736 95. (0.00081) RY*( 3) C 7 s( 0.00%)p 1.00( 43.32%)d 1.31( 56.68%) 0.0000 0.0000 0.0000 0.0000 0.0236 0.6577 0.0000 0.0000 0.0000 0.0000 -0.6221 -0.4241 0.0000 0.0000 0.0000 96. (0.00052) RY*( 4) C 7 s( 81.58%)p 0.19( 15.72%)d 0.03( 2.70%) 0.0000 -0.0144 0.8693 0.2448 0.0000 0.0000 0.0364 0.3929 0.0220 0.0313 0.0000 0.0000 -0.0039 0.1580 0.0448 97. (0.00011) RY*( 5) C 7 s( 42.47%)p 0.09( 3.81%)d 1.26( 53.71%) -0.0000 0.0303 -0.1840 0.6245 0.0000 0.0000 -0.0022 -0.1652 -0.0034 -0.1041 0.0000 0.0000 -0.5701 0.4016 0.2255 98. (0.00002) RY*( 6) C 7 s( 0.00%)p 1.00( 47.19%)d 1.12( 52.81%) 99. (0.00002) RY*( 7) C 7 s( 41.56%)p 0.03( 1.05%)d 1.38( 57.39%) 100. (0.00002) RY*( 8) C 7 s( 2.60%)p 1.34( 3.48%)d36.11( 93.92%) 101. (0.00001) RY*( 9) C 7 s( 11.91%)p 0.18( 2.09%)d 7.22( 86.00%) 102. (0.00001) RY*(10) C 7 s( 0.00%)p 1.00( 9.55%)d 9.47( 90.45%) 103. (0.00169) RY*( 1) N 8 s( 67.68%)p 0.46( 31.22%)d 0.02( 1.11%) 0.0000 0.0251 0.8208 0.0496 0.0000 0.0000 -0.0307 0.5015 -0.0142 0.2439 0.0000 0.0000 -0.0725 0.0739 0.0188 104. (0.00011) RY*( 2) N 8 s( 0.00%)p 1.00( 98.90%)d 0.01( 1.10%) 0.0000 0.0000 0.0000 0.0000 -0.0066 0.9945 0.0000 0.0000 0.0000 0.0000 0.0942 0.0456 0.0000 0.0000 0.0000 105. (0.00012) RY*( 3) N 8 s( 29.27%)p 1.76( 51.47%)d 0.66( 19.26%) 0.0000 -0.0210 0.5376 -0.0569 -0.0000 -0.0000 -0.0049 -0.5699 -0.0013 -0.4357 -0.0000 -0.0000 0.3326 -0.2801 -0.0599 106. (0.00004) RY*( 4) N 8 s( 0.75%)p99.99( 97.88%)d 1.84( 1.37%) 107. (0.00000) RY*( 5) N 8 s( 99.16%)p 0.01( 0.81%)d 0.00( 0.02%) 108. (0.00000) RY*( 6) N 8 s( 0.00%)p 1.00( 1.18%)d84.06( 98.82%) 109. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 110. (0.00000) RY*( 8) N 8 s( 2.13%)p 5.62( 12.00%)d40.24( 85.86%) 111. (0.00000) RY*( 9) N 8 s( 0.93%)p 7.26( 6.73%)d99.66( 92.35%) 112. (0.00000) RY*(10) N 8 s( 0.02%)p33.62( 0.73%)d99.99( 99.25%) 113. (0.01631) RY*( 1) C 9 s( 16.92%)p 4.87( 82.36%)d 0.04( 0.72%) 0.0000 0.0524 0.4022 -0.0685 0.0000 0.0000 -0.0519 0.7922 0.0299 -0.4386 0.0000 0.0000 -0.0626 -0.0556 -0.0139 114. (0.00246) RY*( 2) C 9 s( 2.95%)p31.02( 91.61%)d 1.84( 5.44%) 0.0000 -0.0099 0.1546 0.0743 0.0000 0.0000 0.0017 0.4084 0.0286 0.8651 0.0000 0.0000 0.1337 -0.0798 -0.1736 115. (0.00081) RY*( 3) C 9 s( 0.00%)p 1.00( 43.32%)d 1.31( 56.68%) 0.0000 0.0000 0.0000 0.0000 0.0236 0.6577 0.0000 0.0000 0.0000 0.0000 0.6221 -0.4241 0.0000 0.0000 0.0000 116. (0.00052) RY*( 4) C 9 s( 81.58%)p 0.19( 15.72%)d 0.03( 2.70%) 0.0000 -0.0144 0.8693 0.2448 0.0000 0.0000 -0.0364 -0.3929 0.0220 0.0313 0.0000 0.0000 0.0039 0.1580 0.0448 117. (0.00011) RY*( 5) C 9 s( 42.47%)p 0.09( 3.81%)d 1.26( 53.71%) -0.0000 0.0303 -0.1840 0.6245 0.0000 0.0000 0.0022 0.1652 -0.0034 -0.1041 0.0000 0.0000 0.5701 0.4016 0.2255 118. (0.00002) RY*( 6) C 9 s( 0.00%)p 1.00( 47.19%)d 1.12( 52.81%) 119. (0.00002) RY*( 7) C 9 s( 41.56%)p 0.03( 1.05%)d 1.38( 57.39%) 120. (0.00002) RY*( 8) C 9 s( 2.60%)p 1.34( 3.48%)d36.11( 93.92%) 121. (0.00001) RY*( 9) C 9 s( 11.91%)p 0.18( 2.09%)d 7.22( 86.00%) 122. (0.00001) RY*(10) C 9 s( 0.00%)p 1.00( 9.55%)d 9.47( 90.45%) 123. (0.00169) RY*( 1) N 10 s( 67.68%)p 0.46( 31.22%)d 0.02( 1.11%) 0.0000 0.0251 0.8208 0.0496 0.0000 0.0000 0.0307 -0.5015 -0.0142 0.2439 0.0000 0.0000 0.0725 0.0739 0.0188 124. (0.00011) RY*( 2) N 10 s( 0.00%)p 1.00( 98.90%)d 0.01( 1.10%) 0.0000 0.0000 0.0000 0.0000 -0.0066 0.9945 0.0000 0.0000 0.0000 0.0000 -0.0942 0.0456 0.0000 0.0000 0.0000 125. (0.00012) RY*( 3) N 10 s( 29.27%)p 1.76( 51.47%)d 0.66( 19.26%) -0.0000 -0.0210 0.5376 -0.0569 0.0000 0.0000 0.0049 0.5699 -0.0013 -0.4357 0.0000 0.0000 -0.3326 -0.2801 -0.0599 126. (0.00004) RY*( 4) N 10 s( 0.75%)p99.99( 97.88%)d 1.84( 1.37%) 127. (0.00000) RY*( 5) N 10 s( 99.16%)p 0.01( 0.81%)d 0.00( 0.02%) 128. (0.00000) RY*( 6) N 10 s( 0.00%)p 1.00( 1.18%)d84.06( 98.82%) 129. (0.00000) RY*( 7) N 10 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 130. (0.00000) RY*( 8) N 10 s( 2.13%)p 5.62( 12.00%)d40.24( 85.86%) 131. (0.00000) RY*( 9) N 10 s( 0.93%)p 7.26( 6.73%)d99.66( 92.35%) 132. (0.00000) RY*(10) N 10 s( 0.02%)p33.62( 0.73%)d99.99( 99.25%) 133. (0.02098) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 41.48%)p 1.41( 58.48%)d 0.00( 0.04%) -0.0002 0.6437 -0.0193 -0.0010 0.0000 0.0000 -0.0000 0.0000 -0.7645 -0.0172 0.0000 0.0000 -0.0000 -0.0015 0.0204 ( 50.00%) -0.7071* C 2 s( 41.48%)p 1.41( 58.48%)d 0.00( 0.04%) -0.0002 0.6437 -0.0193 -0.0010 0.0000 0.0000 -0.0000 0.0000 0.7645 0.0172 0.0000 0.0000 0.0000 -0.0015 0.0204 134. (0.16389) BD*( 2) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0276 0.0000 0.0000 0.0000 ( 50.00%) -0.7071* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.0000 0.0000 0.0000 135. (0.03986) BD*( 1) C 1 - C 7 ( 48.01%) 0.6929* C 1 s( 29.27%)p 2.42( 70.68%)d 0.00( 0.05%) 0.0005 -0.5409 -0.0095 -0.0005 -0.0000 -0.0000 -0.7065 0.0241 -0.4550 -0.0048 -0.0000 -0.0000 -0.0156 0.0159 0.0024 ( 51.99%) -0.7210* C 7 s( 50.54%)p 0.98( 49.42%)d 0.00( 0.04%) -0.0002 -0.7096 -0.0434 -0.0026 -0.0000 -0.0000 0.6147 -0.0095 0.3406 -0.0149 -0.0000 -0.0000 -0.0144 0.0137 0.0038 136. (0.03986) BD*( 1) C 1 - C 9 ( 48.01%) 0.6929* C 1 s( 29.27%)p 2.42( 70.68%)d 0.00( 0.05%) 0.0005 -0.5409 -0.0095 -0.0005 -0.0000 -0.0000 0.7065 -0.0241 -0.4550 -0.0048 -0.0000 -0.0000 0.0156 0.0159 0.0024 ( 51.99%) -0.7210* C 9 s( 50.54%)p 0.98( 49.42%)d 0.00( 0.04%) -0.0002 -0.7096 -0.0434 -0.0026 -0.0000 -0.0000 -0.6147 0.0095 0.3406 -0.0149 -0.0000 -0.0000 0.0144 0.0137 0.0038 137. (0.03986) BD*( 1) C 2 - C 3 ( 48.01%) 0.6929* C 2 s( 29.27%)p 2.42( 70.68%)d 0.00( 0.05%) 0.0005 -0.5409 -0.0095 -0.0005 -0.0000 -0.0000 -0.7065 0.0241 0.4550 0.0048 -0.0000 -0.0000 0.0156 0.0159 0.0024 ( 51.99%) -0.7210* C 3 s( 50.54%)p 0.98( 49.42%)d 0.00( 0.04%) -0.0002 -0.7096 -0.0434 -0.0026 -0.0000 -0.0000 0.6147 -0.0095 -0.3406 0.0149 -0.0000 -0.0000 0.0144 0.0137 0.0038 138. (0.03986) BD*( 1) C 2 - C 5 ( 48.01%) 0.6929* C 2 s( 29.27%)p 2.42( 70.68%)d 0.00( 0.05%) 0.0005 -0.5409 -0.0095 -0.0005 -0.0000 -0.0000 0.7065 -0.0241 0.4550 0.0048 -0.0000 -0.0000 -0.0156 0.0159 0.0024 ( 51.99%) -0.7210* C 5 s( 50.54%)p 0.98( 49.42%)d 0.00( 0.04%) -0.0002 -0.7096 -0.0434 -0.0026 -0.0000 -0.0000 -0.6147 0.0095 -0.3406 0.0149 -0.0000 -0.0000 -0.0144 0.0137 0.0038 139. (0.00545) BD*( 1) C 3 - N 4 ( 57.52%) 0.7584* C 3 s( 49.07%)p 1.04( 50.90%)d 0.00( 0.03%) -0.0002 0.6989 -0.0478 -0.0046 0.0000 0.0000 0.5730 0.0592 -0.4197 -0.0330 0.0000 0.0000 -0.0124 -0.0100 -0.0005 ( 42.48%) -0.6518* N 4 s( 42.67%)p 1.34( 57.00%)d 0.01( 0.34%) 0.0000 0.6521 -0.0385 0.0010 0.0000 0.0000 -0.6883 -0.0072 0.3100 0.0026 0.0000 0.0000 -0.0413 -0.0396 -0.0105 140. (0.00966) BD*( 2) C 3 - N 4 ( 52.40%) 0.7239* C 3 s( 0.39%)p99.99( 99.55%)d 0.14( 0.06%) -0.0001 0.0625 0.0026 0.0016 0.0000 0.0000 0.5383 -0.0027 0.8398 -0.0214 0.0000 0.0000 0.0110 -0.0114 -0.0177 ( 47.60%) -0.6899* N 4 s( 0.22%)p99.99( 99.40%)d 1.74( 0.38%) -0.0000 0.0469 -0.0016 0.0000 0.0000 0.0000 0.4460 0.0081 0.8915 0.0128 0.0000 0.0000 -0.0341 0.0240 0.0458 141. (0.03658) BD*( 3) C 3 - N 4 ( 52.54%) 0.7249* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0098 0.0000 0.0000 0.0000 0.0000 0.0197 -0.0115 0.0000 0.0000 0.0000 ( 47.46%) -0.6889* N 4 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0131 0.0000 0.0000 0.0000 0.0000 -0.0535 0.0308 0.0000 0.0000 0.0000 142. (0.00545) BD*( 1) C 5 - N 6 ( 57.52%) 0.7584* C 5 s( 49.07%)p 1.04( 50.90%)d 0.00( 0.03%) -0.0002 0.6989 -0.0478 -0.0046 0.0000 0.0000 -0.5730 -0.0592 -0.4197 -0.0330 0.0000 0.0000 0.0124 -0.0100 -0.0005 ( 42.48%) -0.6518* N 6 s( 42.67%)p 1.34( 57.00%)d 0.01( 0.34%) 0.0000 0.6521 -0.0385 0.0010 0.0000 0.0000 0.6883 0.0072 0.3100 0.0026 0.0000 0.0000 0.0413 -0.0396 -0.0105 143. (0.00966) BD*( 2) C 5 - N 6 ( 52.40%) 0.7239* C 5 s( 0.39%)p99.99( 99.55%)d 0.14( 0.06%) -0.0001 0.0625 0.0026 0.0016 0.0000 0.0000 -0.5383 0.0027 0.8398 -0.0214 0.0000 0.0000 -0.0110 -0.0114 -0.0177 ( 47.60%) -0.6899* N 6 s( 0.22%)p99.99( 99.40%)d 1.74( 0.38%) -0.0000 0.0469 -0.0016 0.0000 0.0000 0.0000 -0.4460 -0.0081 0.8915 0.0128 0.0000 0.0000 0.0341 0.0240 0.0458 144. (0.03658) BD*( 3) C 5 - N 6 ( 52.54%) 0.7249* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0098 0.0000 0.0000 0.0000 0.0000 -0.0197 -0.0115 0.0000 0.0000 0.0000 ( 47.46%) -0.6889* N 6 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0131 0.0000 0.0000 0.0000 0.0000 0.0535 0.0308 0.0000 0.0000 0.0000 145. (0.00545) BD*( 1) C 7 - N 8 ( 57.52%) 0.7584* C 7 s( 49.07%)p 1.04( 50.90%)d 0.00( 0.03%) -0.0002 0.6989 -0.0478 -0.0046 0.0000 0.0000 0.5730 0.0592 0.4197 0.0330 0.0000 0.0000 0.0124 -0.0100 -0.0005 ( 42.48%) -0.6518* N 8 s( 42.67%)p 1.34( 57.00%)d 0.01( 0.34%) 0.0000 0.6521 -0.0385 0.0010 0.0000 0.0000 -0.6883 -0.0072 -0.3100 -0.0026 0.0000 0.0000 0.0413 -0.0396 -0.0105 146. (0.00966) BD*( 2) C 7 - N 8 ( 52.40%) 0.7239* C 7 s( 0.39%)p99.99( 99.55%)d 0.14( 0.06%) 0.0001 -0.0625 -0.0026 -0.0016 0.0000 0.0000 -0.5383 0.0027 0.8398 -0.0214 0.0000 0.0000 0.0110 0.0114 0.0177 ( 47.60%) -0.6899* N 8 s( 0.22%)p99.99( 99.40%)d 1.74( 0.38%) 0.0000 -0.0469 0.0016 -0.0000 0.0000 0.0000 -0.4460 -0.0081 0.8915 0.0128 0.0000 0.0000 -0.0341 -0.0240 -0.0458 147. (0.03658) BD*( 3) C 7 - N 8 ( 52.54%) 0.7249* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0098 0.0000 0.0000 0.0000 0.0000 0.0197 0.0115 0.0000 0.0000 0.0000 ( 47.46%) -0.6889* N 8 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0131 0.0000 0.0000 0.0000 0.0000 -0.0535 -0.0308 0.0000 0.0000 0.0000 148. (0.00545) BD*( 1) C 9 - N 10 ( 57.52%) 0.7584* C 9 s( 49.07%)p 1.04( 50.90%)d 0.00( 0.03%) -0.0002 0.6989 -0.0478 -0.0046 0.0000 0.0000 -0.5730 -0.0592 0.4197 0.0330 0.0000 0.0000 -0.0124 -0.0100 -0.0005 ( 42.48%) -0.6518* N 10 s( 42.67%)p 1.34( 57.00%)d 0.01( 0.34%) 0.0000 0.6521 -0.0385 0.0010 0.0000 0.0000 0.6883 0.0072 -0.3100 -0.0026 0.0000 0.0000 -0.0413 -0.0396 -0.0105 149. (0.00966) BD*( 2) C 9 - N 10 ( 52.40%) 0.7239* C 9 s( 0.39%)p99.99( 99.55%)d 0.14( 0.06%) 0.0001 -0.0625 -0.0026 -0.0016 0.0000 0.0000 0.5383 -0.0027 0.8398 -0.0214 0.0000 0.0000 -0.0110 0.0114 0.0177 ( 47.60%) -0.6899* N 10 s( 0.22%)p99.99( 99.40%)d 1.74( 0.38%) 0.0000 -0.0469 0.0016 -0.0000 0.0000 0.0000 0.4460 0.0081 0.8915 0.0128 0.0000 0.0000 0.0341 -0.0240 -0.0458 150. (0.03658) BD*( 3) C 9 - N 10 ( 52.54%) 0.7249* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0098 0.0000 0.0000 0.0000 0.0000 -0.0197 0.0115 0.0000 0.0000 0.0000 ( 47.46%) -0.6889* N 10 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.9980 0.0131 0.0000 0.0000 0.0000 0.0000 0.0535 -0.0308 0.0000 0.0000 0.0000 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 ======================================================================================== 2. BD ( 2) C 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1) C 1 - C 7 60.0 90.0 56.0 90.0 4.0 118.3 270.0 1.7 4. BD ( 1) C 1 - C 9 60.0 270.0 56.0 270.0 4.0 118.3 90.0 1.7 5. BD ( 1) C 2 - C 3 120.0 90.0 124.0 90.0 4.0 61.7 270.0 1.7 6. BD ( 1) C 2 - C 5 120.0 270.0 124.0 270.0 4.0 61.7 90.0 1.7 7. BD ( 1) C 3 - N 4 120.0 90.0 125.6 90.0 5.6 65.8 270.0 5.8 8. BD ( 2) C 3 - N 4 120.0 90.0 33.2 90.0 86.8 26.7 90.0 86.7 9. BD ( 3) C 3 - N 4 120.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 10. BD ( 1) C 5 - N 6 120.0 270.0 125.6 270.0 5.6 65.8 90.0 5.8 11. BD ( 2) C 5 - N 6 120.0 270.0 33.2 270.0 86.8 26.7 270.0 86.7 12. BD ( 3) C 5 - N 6 120.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 13. BD ( 1) C 7 - N 8 60.0 90.0 54.4 90.0 5.6 114.2 270.0 5.8 14. BD ( 2) C 7 - N 8 60.0 90.0 146.8 90.0 86.8 153.3 90.0 86.7 15. BD ( 3) C 7 - N 8 60.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 16. BD ( 1) C 9 - N 10 60.0 270.0 54.4 270.0 5.6 114.2 90.0 5.8 17. BD ( 2) C 9 - N 10 60.0 270.0 146.8 270.0 86.8 153.3 270.0 86.7 18. BD ( 3) C 9 - N 10 60.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 29. LP ( 1) N 4 -- -- 119.6 90.0 -- -- -- -- 30. LP ( 1) N 6 -- -- 119.6 270.0 -- -- -- -- 31. LP ( 1) N 8 -- -- 60.4 90.0 -- -- -- -- 32. LP ( 1) N 10 -- -- 60.4 270.0 -- -- -- -- 134. BD*( 2) C 1 - C 2 180.0 0.0 90.0 0.0 90.0 90.0 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 / 54. RY*( 2) C 3 0.86 1.66 0.034 1. BD ( 1) C 1 - C 2 / 74. RY*( 2) C 5 0.86 1.66 0.034 1. BD ( 1) C 1 - C 2 / 94. RY*( 2) C 7 0.86 1.66 0.034 1. BD ( 1) C 1 - C 2 /114. RY*( 2) C 9 0.86 1.66 0.034 1. BD ( 1) C 1 - C 2 /135. BD*( 1) C 1 - C 7 2.37 1.19 0.048 1. BD ( 1) C 1 - C 2 /136. BD*( 1) C 1 - C 9 2.37 1.19 0.048 1. BD ( 1) C 1 - C 2 /137. BD*( 1) C 2 - C 3 2.37 1.19 0.048 1. BD ( 1) C 1 - C 2 /138. BD*( 1) C 2 - C 5 2.37 1.19 0.048 1. BD ( 1) C 1 - C 2 /139. BD*( 1) C 3 - N 4 3.37 1.67 0.067 1. BD ( 1) C 1 - C 2 /142. BD*( 1) C 5 - N 6 3.37 1.67 0.067 1. BD ( 1) C 1 - C 2 /145. BD*( 1) C 7 - N 8 3.37 1.67 0.067 1. BD ( 1) C 1 - C 2 /148. BD*( 1) C 9 - N 10 3.37 1.67 0.067 2. BD ( 2) C 1 - C 2 / 55. RY*( 3) C 3 0.67 1.89 0.033 2. BD ( 2) C 1 - C 2 / 75. RY*( 3) C 5 0.67 1.89 0.033 2. BD ( 2) C 1 - C 2 / 95. RY*( 3) C 7 0.67 1.89 0.033 2. BD ( 2) C 1 - C 2 /115. RY*( 3) C 9 0.67 1.89 0.033 2. BD ( 2) C 1 - C 2 /141. BD*( 3) C 3 - N 4 9.20 0.43 0.057 2. BD ( 2) C 1 - C 2 /144. BD*( 3) C 5 - N 6 9.20 0.43 0.057 2. BD ( 2) C 1 - C 2 /147. BD*( 3) C 7 - N 8 9.20 0.43 0.057 2. BD ( 2) C 1 - C 2 /150. BD*( 3) C 9 - N 10 9.20 0.43 0.057 3. BD ( 1) C 1 - C 7 / 43. RY*( 1) C 2 1.83 1.98 0.054 3. BD ( 1) C 1 - C 7 / 44. RY*( 2) C 2 0.56 1.56 0.026 3. BD ( 1) C 1 - C 7 /103. RY*( 1) N 8 2.26 2.28 0.064 3. BD ( 1) C 1 - C 7 /114. RY*( 2) C 9 0.81 1.51 0.031 3. BD ( 1) C 1 - C 7 /133. BD*( 1) C 1 - C 2 2.69 1.36 0.054 3. BD ( 1) C 1 - C 7 /138. BD*( 1) C 2 - C 5 5.03 1.04 0.065 3. BD ( 1) C 1 - C 7 /145. BD*( 1) C 7 - N 8 2.18 1.52 0.052 3. BD ( 1) C 1 - C 7 /148. BD*( 1) C 9 - N 10 1.78 1.52 0.047 3. BD ( 1) C 1 - C 7 /149. BD*( 2) C 9 - N 10 1.55 0.79 0.031 4. BD ( 1) C 1 - C 9 / 43. RY*( 1) C 2 1.83 1.98 0.054 4. BD ( 1) C 1 - C 9 / 44. RY*( 2) C 2 0.56 1.56 0.026 4. BD ( 1) C 1 - C 9 / 94. RY*( 2) C 7 0.81 1.51 0.031 4. BD ( 1) C 1 - C 9 /123. RY*( 1) N 10 2.26 2.28 0.064 4. BD ( 1) C 1 - C 9 /133. BD*( 1) C 1 - C 2 2.69 1.36 0.054 4. BD ( 1) C 1 - C 9 /137. BD*( 1) C 2 - C 3 5.03 1.04 0.065 4. BD ( 1) C 1 - C 9 /145. BD*( 1) C 7 - N 8 1.78 1.52 0.047 4. BD ( 1) C 1 - C 9 /146. BD*( 2) C 7 - N 8 1.55 0.79 0.031 4. BD ( 1) C 1 - C 9 /148. BD*( 1) C 9 - N 10 2.18 1.52 0.052 5. BD ( 1) C 2 - C 3 / 33. RY*( 1) C 1 1.83 1.98 0.054 5. BD ( 1) C 2 - C 3 / 34. RY*( 2) C 1 0.56 1.56 0.026 5. BD ( 1) C 2 - C 3 / 63. RY*( 1) N 4 2.26 2.28 0.064 5. BD ( 1) C 2 - C 3 / 74. RY*( 2) C 5 0.81 1.51 0.031 5. BD ( 1) C 2 - C 3 /133. BD*( 1) C 1 - C 2 2.69 1.36 0.054 5. BD ( 1) C 2 - C 3 /136. BD*( 1) C 1 - C 9 5.03 1.04 0.065 5. BD ( 1) C 2 - C 3 /139. BD*( 1) C 3 - N 4 2.18 1.52 0.052 5. BD ( 1) C 2 - C 3 /142. BD*( 1) C 5 - N 6 1.78 1.52 0.047 5. BD ( 1) C 2 - C 3 /143. BD*( 2) C 5 - N 6 1.55 0.79 0.031 6. BD ( 1) C 2 - C 5 / 33. RY*( 1) C 1 1.83 1.98 0.054 6. BD ( 1) C 2 - C 5 / 34. RY*( 2) C 1 0.56 1.56 0.026 6. BD ( 1) C 2 - C 5 / 54. RY*( 2) C 3 0.81 1.51 0.031 6. BD ( 1) C 2 - C 5 / 83. RY*( 1) N 6 2.26 2.28 0.064 6. BD ( 1) C 2 - C 5 /133. BD*( 1) C 1 - C 2 2.69 1.36 0.054 6. BD ( 1) C 2 - C 5 /135. BD*( 1) C 1 - C 7 5.03 1.04 0.065 6. BD ( 1) C 2 - C 5 /139. BD*( 1) C 3 - N 4 1.78 1.52 0.047 6. BD ( 1) C 2 - C 5 /140. BD*( 2) C 3 - N 4 1.55 0.79 0.031 6. BD ( 1) C 2 - C 5 /142. BD*( 1) C 5 - N 6 2.18 1.52 0.052 7. BD ( 1) C 3 - N 4 / 43. RY*( 1) C 2 0.52 2.29 0.031 7. BD ( 1) C 3 - N 4 / 45. RY*( 3) C 2 0.51 2.39 0.031 7. BD ( 1) C 3 - N 4 / 53. RY*( 1) C 3 1.06 1.68 0.038 7. BD ( 1) C 3 - N 4 /137. BD*( 1) C 2 - C 3 3.47 1.35 0.062 8. BD ( 2) C 3 - N 4 /133. BD*( 1) C 1 - C 2 1.76 0.99 0.037 8. BD ( 2) C 3 - N 4 /138. BD*( 1) C 2 - C 5 2.96 0.68 0.040 8. BD ( 2) C 3 - N 4 /146. BD*( 2) C 7 - N 8 0.58 0.43 0.014 9. BD ( 3) C 3 - N 4 /134. BD*( 2) C 1 - C 2 7.67 0.33 0.047 10. BD ( 1) C 5 - N 6 / 43. RY*( 1) C 2 0.52 2.29 0.031 10. BD ( 1) C 5 - N 6 / 45. RY*( 3) C 2 0.51 2.39 0.031 10. BD ( 1) C 5 - N 6 / 73. RY*( 1) C 5 1.06 1.68 0.038 10. BD ( 1) C 5 - N 6 /138. BD*( 1) C 2 - C 5 3.47 1.35 0.062 11. BD ( 2) C 5 - N 6 /133. BD*( 1) C 1 - C 2 1.76 0.99 0.037 11. BD ( 2) C 5 - N 6 /137. BD*( 1) C 2 - C 3 2.96 0.68 0.040 11. BD ( 2) C 5 - N 6 /149. BD*( 2) C 9 - N 10 0.58 0.43 0.014 12. BD ( 3) C 5 - N 6 /134. BD*( 2) C 1 - C 2 7.67 0.33 0.047 13. BD ( 1) C 7 - N 8 / 33. RY*( 1) C 1 0.52 2.29 0.031 13. BD ( 1) C 7 - N 8 / 35. RY*( 3) C 1 0.51 2.39 0.031 13. BD ( 1) C 7 - N 8 / 93. RY*( 1) C 7 1.06 1.68 0.038 13. BD ( 1) C 7 - N 8 /135. BD*( 1) C 1 - C 7 3.47 1.35 0.062 14. BD ( 2) C 7 - N 8 /133. BD*( 1) C 1 - C 2 1.76 0.99 0.037 14. BD ( 2) C 7 - N 8 /136. BD*( 1) C 1 - C 9 2.96 0.68 0.040 14. BD ( 2) C 7 - N 8 /140. BD*( 2) C 3 - N 4 0.58 0.43 0.014 15. BD ( 3) C 7 - N 8 /134. BD*( 2) C 1 - C 2 7.67 0.33 0.047 16. BD ( 1) C 9 - N 10 / 33. RY*( 1) C 1 0.52 2.29 0.031 16. BD ( 1) C 9 - N 10 / 35. RY*( 3) C 1 0.51 2.39 0.031 16. BD ( 1) C 9 - N 10 /113. RY*( 1) C 9 1.06 1.68 0.038 16. BD ( 1) C 9 - N 10 /136. BD*( 1) C 1 - C 9 3.47 1.35 0.062 17. BD ( 2) C 9 - N 10 /133. BD*( 1) C 1 - C 2 1.76 0.99 0.037 17. BD ( 2) C 9 - N 10 /135. BD*( 1) C 1 - C 7 2.96 0.68 0.040 17. BD ( 2) C 9 - N 10 /143. BD*( 2) C 5 - N 6 0.58 0.43 0.014 18. BD ( 3) C 9 - N 10 /134. BD*( 2) C 1 - C 2 7.67 0.33 0.047 19. CR ( 1) C 1 / 44. RY*( 2) C 2 3.54 11.03 0.176 19. CR ( 1) C 1 / 45. RY*( 3) C 2 0.53 11.56 0.070 19. CR ( 1) C 1 / 93. RY*( 1) C 7 0.93 10.85 0.090 19. CR ( 1) C 1 /113. RY*( 1) C 9 0.93 10.85 0.090 19. CR ( 1) C 1 /133. BD*( 1) C 1 - C 2 2.56 10.83 0.149 19. CR ( 1) C 1 /137. BD*( 1) C 2 - C 3 1.07 10.51 0.096 19. CR ( 1) C 1 /138. BD*( 1) C 2 - C 5 1.07 10.51 0.096 19. CR ( 1) C 1 /145. BD*( 1) C 7 - N 8 2.42 10.99 0.146 19. CR ( 1) C 1 /148. BD*( 1) C 9 - N 10 2.42 10.99 0.146 20. CR ( 1) C 2 / 34. RY*( 2) C 1 3.54 11.03 0.176 20. CR ( 1) C 2 / 35. RY*( 3) C 1 0.53 11.56 0.070 20. CR ( 1) C 2 / 53. RY*( 1) C 3 0.93 10.85 0.090 20. CR ( 1) C 2 / 73. RY*( 1) C 5 0.93 10.85 0.090 20. CR ( 1) C 2 /133. BD*( 1) C 1 - C 2 2.56 10.83 0.149 20. CR ( 1) C 2 /135. BD*( 1) C 1 - C 7 1.07 10.51 0.096 20. CR ( 1) C 2 /136. BD*( 1) C 1 - C 9 1.07 10.51 0.096 20. CR ( 1) C 2 /139. BD*( 1) C 3 - N 4 2.42 10.99 0.146 20. CR ( 1) C 2 /142. BD*( 1) C 5 - N 6 2.42 10.99 0.146 21. CR ( 1) C 3 / 43. RY*( 1) C 2 0.65 11.42 0.077 21. CR ( 1) C 3 / 63. RY*( 1) N 4 0.90 11.72 0.091 21. CR ( 1) C 3 / 65. RY*( 3) N 4 0.67 11.54 0.078 21. CR ( 1) C 3 /139. BD*( 1) C 3 - N 4 0.75 10.95 0.081 22. CR ( 1) N 4 / 53. RY*( 1) C 3 6.28 14.78 0.273 22. CR ( 1) N 4 /137. BD*( 1) C 2 - C 3 4.49 14.45 0.230 23. CR ( 1) C 5 / 43. RY*( 1) C 2 0.65 11.42 0.077 23. CR ( 1) C 5 / 83. RY*( 1) N 6 0.90 11.72 0.091 23. CR ( 1) C 5 / 85. RY*( 3) N 6 0.67 11.54 0.078 23. CR ( 1) C 5 /142. BD*( 1) C 5 - N 6 0.75 10.95 0.081 24. CR ( 1) N 6 / 73. RY*( 1) C 5 6.28 14.78 0.273 24. CR ( 1) N 6 /138. BD*( 1) C 2 - C 5 4.49 14.45 0.230 25. CR ( 1) C 7 / 33. RY*( 1) C 1 0.65 11.42 0.077 25. CR ( 1) C 7 /103. RY*( 1) N 8 0.90 11.72 0.091 25. CR ( 1) C 7 /105. RY*( 3) N 8 0.67 11.54 0.078 25. CR ( 1) C 7 /145. BD*( 1) C 7 - N 8 0.75 10.95 0.081 26. CR ( 1) N 8 / 93. RY*( 1) C 7 6.28 14.78 0.273 26. CR ( 1) N 8 /135. BD*( 1) C 1 - C 7 4.49 14.45 0.230 27. CR ( 1) C 9 / 33. RY*( 1) C 1 0.65 11.42 0.077 27. CR ( 1) C 9 /123. RY*( 1) N 10 0.90 11.72 0.091 27. CR ( 1) C 9 /125. RY*( 3) N 10 0.67 11.54 0.078 27. CR ( 1) C 9 /148. BD*( 1) C 9 - N 10 0.75 10.95 0.081 28. CR ( 1) N 10 /113. RY*( 1) C 9 6.28 14.78 0.273 28. CR ( 1) N 10 /136. BD*( 1) C 1 - C 9 4.49 14.45 0.230 29. LP ( 1) N 4 / 53. RY*( 1) C 3 15.21 1.20 0.121 29. LP ( 1) N 4 / 57. RY*( 5) C 3 0.51 4.27 0.042 29. LP ( 1) N 4 /137. BD*( 1) C 2 - C 3 13.39 0.87 0.096 30. LP ( 1) N 6 / 73. RY*( 1) C 5 15.21 1.20 0.121 30. LP ( 1) N 6 / 77. RY*( 5) C 5 0.51 4.27 0.042 30. LP ( 1) N 6 /138. BD*( 1) C 2 - C 5 13.39 0.87 0.096 31. LP ( 1) N 8 / 93. RY*( 1) C 7 15.21 1.20 0.121 31. LP ( 1) N 8 / 97. RY*( 5) C 7 0.51 4.27 0.042 31. LP ( 1) N 8 /135. BD*( 1) C 1 - C 7 13.39 0.87 0.096 32. LP ( 1) N 10 /113. RY*( 1) C 9 15.21 1.20 0.121 32. LP ( 1) N 10 /117. RY*( 5) C 9 0.51 4.27 0.042 32. LP ( 1) N 10 /136. BD*( 1) C 1 - C 9 13.39 0.87 0.096 134. BD*( 2) C 1 - C 2 / 39. RY*( 7) C 1 1.25 1.06 0.114 134. BD*( 2) C 1 - C 2 / 49. RY*( 7) C 2 1.25 1.06 0.114 134. BD*( 2) C 1 - C 2 /141. BD*( 3) C 3 - N 4 7.37 0.08 0.069 134. BD*( 2) C 1 - C 2 /144. BD*( 3) C 5 - N 6 7.37 0.08 0.069 134. BD*( 2) C 1 - C 2 /147. BD*( 3) C 7 - N 8 7.37 0.08 0.069 134. BD*( 2) C 1 - C 2 /150. BD*( 3) C 9 - N 10 7.37 0.08 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6N4) 1. BD ( 1) C 1 - C 2 1.97309 -0.91607 139(v),142(v),145(v),148(v) 135(g),136(g),137(g),138(g) 54(v),74(v),94(v),114(v) 2. BD ( 2) C 1 - C 2 1.86702 -0.40528 141(v),144(v),147(v),150(v) 55(v),75(v),95(v),115(v) 3. BD ( 1) C 1 - C 7 1.97700 -0.76502 138(v),133(g),103(v),145(g) 43(v),148(v),149(v),114(v) 44(v) 4. BD ( 1) C 1 - C 9 1.97700 -0.76502 137(v),133(g),123(v),148(g) 43(v),145(v),146(v),94(v) 44(v) 5. BD ( 1) C 2 - C 3 1.97700 -0.76502 136(v),133(g),63(v),139(g) 33(v),142(v),143(v),74(v) 34(v) 6. BD ( 1) C 2 - C 5 1.97700 -0.76502 135(v),133(g),83(v),142(g) 33(v),139(v),140(v),54(v) 34(v) 7. BD ( 1) C 3 - N 4 1.99738 -1.07205 137(g),53(g),43(v),45(v) 8. BD ( 2) C 3 - N 4 1.98291 -0.39890 138(v),133(v),146(r) 9. BD ( 3) C 3 - N 4 1.95412 -0.39376 134(v) 10. BD ( 1) C 5 - N 6 1.99738 -1.07205 138(g),73(g),43(v),45(v) 11. BD ( 2) C 5 - N 6 1.98291 -0.39890 137(v),133(v),149(r) 12. BD ( 3) C 5 - N 6 1.95412 -0.39376 134(v) 13. BD ( 1) C 7 - N 8 1.99738 -1.07205 135(g),93(g),33(v),35(v) 14. BD ( 2) C 7 - N 8 1.98291 -0.39890 136(v),133(v),140(r) 15. BD ( 3) C 7 - N 8 1.95412 -0.39376 134(v) 16. BD ( 1) C 9 - N 10 1.99738 -1.07205 136(g),113(g),33(v),35(v) 17. BD ( 2) C 9 - N 10 1.98291 -0.39890 135(v),133(v),143(r) 18. BD ( 3) C 9 - N 10 1.95412 -0.39376 134(v) 19. CR ( 1) C 1 1.99828 -10.23569 44(v),133(g),145(v),148(v) 137(v),138(v),93(v),113(v) 45(v) 20. CR ( 1) C 2 1.99828 -10.23569 34(v),133(g),139(v),142(v) 135(v),136(v),53(v),73(v) 35(v) 21. CR ( 1) C 3 1.99934 -10.19719 63(v),139(g),65(v),43(v) 22. CR ( 1) N 4 1.99966 -14.16734 53(v),137(v) 23. CR ( 1) C 5 1.99934 -10.19719 83(v),142(g),85(v),43(v) 24. CR ( 1) N 6 1.99966 -14.16734 73(v),138(v) 25. CR ( 1) C 7 1.99934 -10.19719 103(v),145(g),105(v),33(v) 26. CR ( 1) N 8 1.99966 -14.16734 93(v),135(v) 27. CR ( 1) C 9 1.99934 -10.19719 123(v),148(g),125(v),33(v) 28. CR ( 1) N 10 1.99966 -14.16734 113(v),136(v) 29. LP ( 1) N 4 1.96583 -0.58734 53(v),137(v),57(v) 30. LP ( 1) N 6 1.96583 -0.58734 73(v),138(v),77(v) 31. LP ( 1) N 8 1.96583 -0.58734 93(v),135(v),97(v) 32. LP ( 1) N 10 1.96583 -0.58734 113(v),136(v),117(v) 33. RY*( 1) C 1 0.00458 1.21938 34. RY*( 2) C 1 0.00159 0.79401 35. RY*( 3) C 1 0.00107 1.32159 36. RY*( 4) C 1 0.00061 1.44937 37. RY*( 5) C 1 0.00043 2.18483 38. RY*( 6) C 1 0.00038 1.72570 39. RY*( 7) C 1 0.00027 1.00304 40. RY*( 8) C 1 0.00020 2.22314 41. RY*( 9) C 1 0.00002 2.22946 42. RY*( 10) C 1 0.00001 3.82629 43. RY*( 1) C 2 0.00458 1.21938 44. RY*( 2) C 2 0.00159 0.79401 45. RY*( 3) C 2 0.00107 1.32159 46. RY*( 4) C 2 0.00061 1.44937 47. RY*( 5) C 2 0.00043 2.18483 48. RY*( 6) C 2 0.00038 1.72570 49. RY*( 7) C 2 0.00027 1.00304 50. RY*( 8) C 2 0.00020 2.22314 51. RY*( 9) C 2 0.00002 2.22946 52. RY*( 10) C 2 0.00001 3.82629 53. RY*( 1) C 3 0.01631 0.61034 54. RY*( 2) C 3 0.00246 0.74409 55. RY*( 3) C 3 0.00081 1.48636 56. RY*( 4) C 3 0.00052 1.01584 57. RY*( 5) C 3 0.00011 3.68600 58. RY*( 6) C 3 0.00002 1.38888 59. RY*( 7) C 3 0.00002 2.80946 60. RY*( 8) C 3 0.00002 2.06020 61. RY*( 9) C 3 0.00001 2.15066 62. RY*( 10) C 3 0.00001 1.58949 63. RY*( 1) N 4 0.00169 1.51970 64. RY*( 2) N 4 0.00011 0.77209 65. RY*( 3) N 4 0.00012 1.34434 66. RY*( 4) N 4 0.00004 0.80957 67. RY*( 5) N 4 0.00000 3.92989 68. RY*( 6) N 4 0.00000 1.74546 69. RY*( 7) N 4 0.00000 1.70666 70. RY*( 8) N 4 0.00000 1.95082 71. RY*( 9) N 4 0.00000 1.87680 72. RY*( 10) N 4 0.00000 1.77756 73. RY*( 1) C 5 0.01631 0.61034 74. RY*( 2) C 5 0.00246 0.74409 75. RY*( 3) C 5 0.00081 1.48636 76. RY*( 4) C 5 0.00052 1.01584 77. RY*( 5) C 5 0.00011 3.68600 78. RY*( 6) C 5 0.00002 1.38888 79. RY*( 7) C 5 0.00002 2.80946 80. RY*( 8) C 5 0.00002 2.06020 81. RY*( 9) C 5 0.00001 2.15066 82. RY*( 10) C 5 0.00001 1.58949 83. RY*( 1) N 6 0.00169 1.51970 84. RY*( 2) N 6 0.00011 0.77209 85. RY*( 3) N 6 0.00012 1.34434 86. RY*( 4) N 6 0.00004 0.80957 87. RY*( 5) N 6 0.00000 3.92989 88. RY*( 6) N 6 0.00000 1.74546 89. RY*( 7) N 6 0.00000 1.70666 90. RY*( 8) N 6 0.00000 1.95082 91. RY*( 9) N 6 0.00000 1.87680 92. RY*( 10) N 6 0.00000 1.77756 93. RY*( 1) C 7 0.01631 0.61034 94. RY*( 2) C 7 0.00246 0.74409 95. RY*( 3) C 7 0.00081 1.48636 96. RY*( 4) C 7 0.00052 1.01584 97. RY*( 5) C 7 0.00011 3.68600 98. RY*( 6) C 7 0.00002 1.38888 99. RY*( 7) C 7 0.00002 2.80946 100. RY*( 8) C 7 0.00002 2.06020 101. RY*( 9) C 7 0.00001 2.15066 102. RY*( 10) C 7 0.00001 1.58949 103. RY*( 1) N 8 0.00169 1.51970 104. RY*( 2) N 8 0.00011 0.77209 105. RY*( 3) N 8 0.00012 1.34434 106. RY*( 4) N 8 0.00004 0.80957 107. RY*( 5) N 8 0.00000 3.92989 108. RY*( 6) N 8 0.00000 1.74546 109. RY*( 7) N 8 0.00000 1.70666 110. RY*( 8) N 8 0.00000 1.95082 111. RY*( 9) N 8 0.00000 1.87680 112. RY*( 10) N 8 0.00000 1.77756 113. RY*( 1) C 9 0.01631 0.61034 114. RY*( 2) C 9 0.00246 0.74409 115. RY*( 3) C 9 0.00081 1.48636 116. RY*( 4) C 9 0.00052 1.01584 117. RY*( 5) C 9 0.00011 3.68600 118. RY*( 6) C 9 0.00002 1.38888 119. RY*( 7) C 9 0.00002 2.80946 120. RY*( 8) C 9 0.00002 2.06020 121. RY*( 9) C 9 0.00001 2.15066 122. RY*( 10) C 9 0.00001 1.58949 123. RY*( 1) N 10 0.00169 1.51970 124. RY*( 2) N 10 0.00011 0.77209 125. RY*( 3) N 10 0.00012 1.34434 126. RY*( 4) N 10 0.00004 0.80957 127. RY*( 5) N 10 0.00000 3.92989 128. RY*( 6) N 10 0.00000 1.74546 129. RY*( 7) N 10 0.00000 1.70666 130. RY*( 8) N 10 0.00000 1.95082 131. RY*( 9) N 10 0.00000 1.87680 132. RY*( 10) N 10 0.00000 1.77756 133. BD*( 1) C 1 - C 2 0.02098 0.59576 134. BD*( 2) C 1 - C 2 0.16389 -0.06060 141(v),144(v),147(v),150(v) 39(g),49(g) 135. BD*( 1) C 1 - C 7 0.03986 0.27815 136. BD*( 1) C 1 - C 9 0.03986 0.27815 137. BD*( 1) C 2 - C 3 0.03986 0.27815 138. BD*( 1) C 2 - C 5 0.03986 0.27815 139. BD*( 1) C 3 - N 4 0.00545 0.75167 140. BD*( 2) C 3 - N 4 0.00966 0.02612 141. BD*( 3) C 3 - N 4 0.03658 0.02138 142. BD*( 1) C 5 - N 6 0.00545 0.75167 143. BD*( 2) C 5 - N 6 0.00966 0.02612 144. BD*( 3) C 5 - N 6 0.03658 0.02138 145. BD*( 1) C 7 - N 8 0.00545 0.75167 146. BD*( 2) C 7 - N 8 0.00966 0.02612 147. BD*( 3) C 7 - N 8 0.03658 0.02138 148. BD*( 1) C 9 - N 10 0.00545 0.75167 149. BD*( 2) C 9 - N 10 0.00966 0.02612 150. BD*( 3) C 9 - N 10 0.03658 0.02138 ------------------------------- Total Lewis 63.34158 ( 98.9712%) Valence non-Lewis 0.55103 ( 0.8610%) Rydberg non-Lewis 0.10739 ( 0.1678%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C6N4\AVANAARTSEN\12-Apr-2019\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ C6N4\\0,1\C\C,1,1.309\C,2,1.54,1,120.\N,3,1.1856,1,152.6801839,2,180., 0\C,2,1.54,1,120.,3,180.,0\N,5,1.1856,1,152.6801839,2,-180.,0\C,1,1.54 ,2,120.,3,0.,0\N,7,1.1856,2,152.6801839,1,180.,0\C,1,1.54,2,120.,3,-18 0.,0\N,9,1.1856,2,152.6801839,1,180.,0\\Version=ES64L-G16RevB.01\State =1-AG\HF=-447.4815655\RMSD=3.223e-09\Dipole=0.,0.,0.\Quadrupole=-8.291 6722,8.4199257,-0.1282534,0.,0.,0.\PG=D02H [C2"(C1.C1),SG(C4N4)]\\@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 0 minutes 11.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.9 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:37:03 2019.