Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556556/Gau-3509.inp" -scrdir="/scratch/webmo-13362/556556/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3510. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --------------------------- C6H5N2(+1) phenyl diazonium --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 N 5 B7 4 A6 3 D5 0 N 8 B8 4 A7 3 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 6 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.40288 B2 1.40288 B3 1.38644 B4 1.41127 B5 1.41127 B6 1.08462 B7 1.37483 B8 1.11545 B9 1.08462 B10 1.08479 B11 1.08576 B12 1.08479 A1 121.45212 A2 120.22126 A3 117.00399 A4 124.09738 A5 120.90997 A6 117.95131 A7 148.52497 A8 122.08604 A9 120.28514 A10 119.27394 A11 120.28514 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. D10 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 1.402879 3 6 0 1.196763 0.000000 2.134882 4 6 0 2.417184 0.000000 1.477021 5 6 0 2.384608 0.000000 0.066125 6 6 0 1.198003 0.000000 -0.697850 7 1 0 1.233298 0.000000 -1.781894 8 7 0 3.583864 0.000000 -0.606149 9 7 0 4.556865 0.000000 -1.151590 10 1 0 3.360372 0.000000 2.012551 11 1 0 1.174670 0.000000 3.219448 12 1 0 -0.947095 0.000000 1.933798 13 1 0 -0.936746 0.000000 -0.547064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402879 0.000000 3 C 2.447440 1.402879 0.000000 4 C 2.832732 2.418321 1.386436 0.000000 5 C 2.385525 2.733728 2.385525 1.411272 0.000000 6 C 1.386436 2.418321 2.832732 2.493284 1.411272 7 H 2.167064 3.415231 3.916946 3.467292 2.177312 8 N 3.634762 4.108561 3.634762 2.387622 1.374833 9 N 4.700125 5.224015 4.700125 3.389371 2.490287 10 H 3.916946 3.415231 2.167064 1.084618 2.177312 11 H 3.427053 2.163278 1.084791 2.140068 3.377484 12 H 2.153268 1.085755 2.153268 3.395146 3.819483 13 H 1.084791 2.163278 3.427053 3.917367 3.377484 6 7 8 9 10 6 C 0.000000 7 H 1.084618 0.000000 8 N 2.387622 2.628219 0.000000 9 N 3.389371 3.382807 1.115454 0.000000 10 H 3.467292 4.349972 2.628219 3.382807 0.000000 11 H 3.917367 5.001685 4.520996 5.526772 2.496776 12 H 3.395146 4.308187 5.194316 6.309770 4.308187 13 H 2.140068 2.496776 4.520996 5.526772 5.001685 11 12 13 11 H 0.000000 12 H 2.480884 0.000000 13 H 4.317950 2.480884 0.000000 Stoichiometry C6H5N2(1+) Framework group C2V[C2(HCCNN),SGV(C4H4)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.223720 -1.482781 2 6 0 0.000000 0.000000 -2.168769 3 6 0 -0.000000 -1.223720 -1.482781 4 6 0 0.000000 -1.246642 -0.096534 5 6 0 -0.000000 -0.000000 0.564959 6 6 0 0.000000 1.246642 -0.096534 7 1 0 -0.000000 2.174986 0.464335 8 7 0 -0.000000 -0.000000 1.939792 9 7 0 -0.000000 -0.000000 3.055246 10 1 0 -0.000000 -2.174986 0.464335 11 1 0 0.000000 -2.158975 -2.032390 12 1 0 0.000000 0.000000 -3.254524 13 1 0 0.000000 2.158975 -2.032390 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4831765 1.6007328 1.2390193 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4173511460D+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 0.4173511460D+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 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 60 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 20 symmetry adapted cartesian basis functions of B1 symmetry. There are 38 symmetry adapted cartesian basis functions of B2 symmetry. There are 60 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 20 symmetry adapted basis functions of B1 symmetry. There are 38 symmetry adapted basis functions of B2 symmetry. 130 basis functions, 244 primitive gaussians, 130 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.1661089146 Hartrees. NAtoms= 13 NActive= 13 NUniq= 9 SFac= 2.09D+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= 130 RedAO= T EigKep= 5.10D-04 NBF= 60 12 20 38 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 60 12 20 38 ExpMin= 1.61D-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 (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (B1) (A2) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=47747758. 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 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -340.847189821 A.U. after 17 cycles NFock= 17 Conv=0.53D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.73515 -14.69783 -10.47908 -10.41780 -10.41780 Alpha occ. eigenvalues -- -10.39933 -10.39164 -10.39162 -1.38136 -1.11288 Alpha occ. eigenvalues -- -1.02481 -0.96136 -0.89743 -0.82574 -0.77224 Alpha occ. eigenvalues -- -0.73322 -0.72418 -0.70802 -0.68964 -0.64952 Alpha occ. eigenvalues -- -0.63636 -0.63102 -0.57410 -0.56196 -0.55130 Alpha occ. eigenvalues -- -0.46947 -0.45840 Alpha virt. eigenvalues -- -0.29607 -0.28143 -0.20217 -0.17475 -0.09905 Alpha virt. eigenvalues -- -0.03904 -0.03298 -0.02634 -0.00472 0.01815 Alpha virt. eigenvalues -- 0.01884 0.06684 0.10743 0.12461 0.14960 Alpha virt. eigenvalues -- 0.17221 0.25264 0.29989 0.31297 0.32502 Alpha virt. eigenvalues -- 0.35744 0.35812 0.37394 0.39208 0.40186 Alpha virt. eigenvalues -- 0.40876 0.42233 0.43036 0.44164 0.47087 Alpha virt. eigenvalues -- 0.49453 0.49699 0.50083 0.56436 0.59380 Alpha virt. eigenvalues -- 0.62155 0.65194 0.66022 0.66827 0.68836 Alpha virt. eigenvalues -- 0.70414 0.70966 0.74578 0.76978 0.79355 Alpha virt. eigenvalues -- 0.84137 0.93467 0.93589 0.98182 0.99767 Alpha virt. eigenvalues -- 1.02661 1.09101 1.16278 1.18765 1.20967 Alpha virt. eigenvalues -- 1.23003 1.23958 1.25099 1.26326 1.28438 Alpha virt. eigenvalues -- 1.28605 1.29891 1.49691 1.58384 1.59995 Alpha virt. eigenvalues -- 1.60119 1.67503 1.68205 1.70848 1.72825 Alpha virt. eigenvalues -- 1.74570 1.76761 1.82813 1.87899 1.89583 Alpha virt. eigenvalues -- 1.94366 1.95376 1.95599 2.06409 2.09558 Alpha virt. eigenvalues -- 2.10499 2.26186 2.28535 2.33650 2.39270 Alpha virt. eigenvalues -- 2.43442 2.46536 2.49397 2.52942 2.55721 Alpha virt. eigenvalues -- 2.58470 2.68728 2.94513 2.97122 3.17066 Alpha virt. eigenvalues -- 3.31514 3.83974 3.89546 3.91142 3.94859 Alpha virt. eigenvalues -- 4.11554 4.23623 4.53908 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -14.73515 -14.69783 -10.47908 -10.41780 -10.41780 1 1 C 1S 0.00001 0.00001 0.00001 -0.00785 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-0.00000 127 12 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 128 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 129 13 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 130 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 116 117 118 119 120 116 3PZ 0.07993 117 4XX 0.00000 0.00079 118 4YY 0.00000 0.00025 0.00074 119 4ZZ 0.00000 -0.00037 -0.00039 0.00609 120 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 121 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 122 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 123 10 H 1S 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 124 2S -0.00015 0.00000 0.00000 -0.00001 0.00000 125 11 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 126 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 127 12 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 128 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 129 13 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 130 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 121 122 123 124 125 121 4XZ 0.00366 122 4YZ 0.00000 0.00369 123 10 H 1S -0.00000 -0.00000 0.21112 124 2S -0.00000 0.00000 0.08594 0.09638 125 11 H 1S -0.00000 -0.00000 -0.00001 -0.00070 0.21216 126 2S -0.00000 -0.00000 -0.00066 -0.00273 0.08633 127 12 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00001 128 2S 0.00000 -0.00000 -0.00000 -0.00011 -0.00068 129 13 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 130 2S 0.00000 -0.00000 0.00000 0.00001 -0.00000 126 127 128 129 130 126 2S 0.09334 127 12 H 1S -0.00072 0.21301 128 2S -0.00271 0.08678 0.09435 129 13 H 1S -0.00000 -0.00001 -0.00068 0.21216 130 2S -0.00011 -0.00072 -0.00271 0.08633 0.09334 Gross orbital populations: 1 1 1 C 1S 1.99189 2 2S 0.71745 3 2PX 0.54712 4 2PY 0.77564 5 2PZ 0.75559 6 3S 0.52996 7 3PX 0.38654 8 3PY 0.23326 9 3PZ 0.17904 10 4XX -0.02427 11 4YY 0.01120 12 4ZZ 0.00361 13 4XY 0.00290 14 4XZ 0.00423 15 4YZ 0.01295 16 2 C 1S 1.99196 17 2S 0.72712 18 2PX 0.49462 19 2PY 0.76599 20 2PZ 0.78599 21 3S 0.53122 22 3PX 0.35436 23 3PY 0.16039 24 3PZ 0.25804 25 4XX -0.02434 26 4YY 0.00099 27 4ZZ 0.01537 28 4XY 0.00549 29 4XZ 0.00235 30 4YZ 0.01108 31 3 C 1S 1.99189 32 2S 0.71745 33 2PX 0.54712 34 2PY 0.77564 35 2PZ 0.75559 36 3S 0.52996 37 3PX 0.38654 38 3PY 0.23326 39 3PZ 0.17904 40 4XX -0.02427 41 4YY 0.01120 42 4ZZ 0.00361 43 4XY 0.00290 44 4XZ 0.00423 45 4YZ 0.01295 46 4 C 1S 1.99191 47 2S 0.72168 48 2PX 0.54371 49 2PY 0.74574 50 2PZ 0.77738 51 3S 0.50480 52 3PX 0.38176 53 3PY 0.18262 54 3PZ 0.22255 55 4XX -0.02475 56 4YY 0.00902 57 4ZZ 0.00380 58 4XY 0.00356 59 4XZ 0.00552 60 4YZ 0.01483 61 5 C 1S 1.99182 62 2S 0.72029 63 2PX 0.70260 64 2PY 0.81386 65 2PZ 0.58333 66 3S 0.33213 67 3PX 0.42472 68 3PY 0.10773 69 3PZ 0.03189 70 4XX -0.02447 71 4YY 0.00846 72 4ZZ 0.00819 73 4XY 0.00841 74 4XZ 0.00592 75 4YZ 0.01329 76 6 C 1S 1.99191 77 2S 0.72168 78 2PX 0.54371 79 2PY 0.74574 80 2PZ 0.77738 81 3S 0.50480 82 3PX 0.38176 83 3PY 0.18262 84 3PZ 0.22255 85 4XX -0.02475 86 4YY 0.00902 87 4ZZ 0.00380 88 4XY 0.00356 89 4XZ 0.00552 90 4YZ 0.01483 91 7 H 1S 0.52013 92 2S 0.25180 93 8 N 1S 1.99207 94 2S 0.83134 95 2PX 0.77412 96 2PY 0.77138 97 2PZ 0.91166 98 3S 0.69137 99 3PX 0.42089 100 3PY 0.41332 101 3PZ 0.04124 102 4XX -0.02287 103 4YY -0.02140 104 4ZZ 0.02163 105 4XY 0.00011 106 4XZ 0.02839 107 4YZ 0.01864 108 9 N 1S 1.99312 109 2S 0.91431 110 2PX 0.68972 111 2PY 0.57341 112 2PZ 0.91583 113 3S 1.09910 114 3PX 0.31677 115 3PY 0.25917 116 3PZ 0.23744 117 4XX -0.01403 118 4YY -0.01183 119 4ZZ 0.00286 120 4XY 0.00000 121 4XZ 0.02086 122 4YZ 0.02187 123 10 H 1S 0.52013 124 2S 0.25180 125 11 H 1S 0.52207 126 2S 0.25627 127 12 H 1S 0.52328 128 2S 0.25449 129 13 H 1S 0.52207 130 2S 0.25627 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.816235 0.527830 -0.022894 -0.037333 -0.019643 0.548050 2 C 0.527830 4.826893 0.527830 -0.039752 -0.032510 -0.039752 3 C -0.022894 0.527830 4.816235 0.548050 -0.019643 -0.037333 4 C -0.037333 -0.039752 0.548050 4.881791 0.478909 -0.049340 5 C -0.019643 -0.032510 -0.019643 0.478909 4.834214 0.478909 6 C 0.548050 -0.039752 -0.037333 -0.049340 0.478909 4.881791 7 H -0.023191 0.003798 0.000121 0.003107 -0.043684 0.363140 8 N 0.003491 0.000369 0.003491 -0.037778 0.158651 -0.037778 9 N -0.000045 0.000010 -0.000045 0.001354 -0.070837 0.001354 10 H 0.000121 0.003798 -0.023191 0.363140 -0.043684 0.003107 11 H 0.003548 -0.031959 0.366019 -0.033228 0.003564 0.000647 12 H -0.035079 0.366034 -0.035079 0.004542 0.000339 0.004542 13 H 0.366019 -0.031959 0.003548 0.000647 0.003564 -0.033228 7 8 9 10 11 12 1 C -0.023191 0.003491 -0.000045 0.000121 0.003548 -0.035079 2 C 0.003798 0.000369 0.000010 0.003798 -0.031959 0.366034 3 C 0.000121 0.003491 -0.000045 -0.023191 0.366019 -0.035079 4 C 0.003107 -0.037778 0.001354 0.363140 -0.033228 0.004542 5 C -0.043684 0.158651 -0.070837 -0.043684 0.003564 0.000339 6 C 0.363140 -0.037778 0.001354 0.003107 0.000647 0.004542 7 H 0.479380 -0.006851 0.000401 -0.000081 0.000010 -0.000109 8 N -0.006851 6.233970 0.561370 -0.006851 -0.000100 -0.000001 9 N 0.000401 0.561370 6.524637 0.000401 -0.000000 -0.000000 10 H -0.000081 -0.006851 0.000401 0.479380 -0.004108 -0.000109 11 H 0.000010 -0.000100 -0.000000 -0.004108 0.478172 -0.004119 12 H -0.000109 -0.000001 -0.000000 -0.000109 -0.004119 0.480932 13 H -0.004108 -0.000100 -0.000000 0.000010 -0.000113 -0.004119 13 1 C 0.366019 2 C -0.031959 3 C 0.003548 4 C 0.000647 5 C 0.003564 6 C -0.033228 7 H -0.004108 8 N -0.000100 9 N -0.000000 10 H 0.000010 11 H -0.000113 12 H -0.004119 13 H 0.478172 Mulliken charges: 1 1 C -0.127108 2 C -0.080630 3 C -0.127108 4 C -0.084108 5 C 0.271853 6 C -0.084108 7 H 0.228068 8 N 0.128116 9 N -0.018600 10 H 0.228068 11 H 0.221666 12 H 0.222224 13 H 0.221666 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.094558 2 C 0.141594 3 C 0.094558 4 C 0.143960 5 C 0.271853 6 C 0.143960 8 N 0.128116 9 N -0.018600 Electronic spatial extent (au): = 869.5820 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.5109 Tot= 0.5109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.0059 YY= -31.0208 ZZ= -22.4749 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1720 YY= 1.8130 ZZ= 10.3590 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -4.0896 XYY= -0.0000 XXY= -0.0000 XXZ= 6.1158 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.5111 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.0774 YYYY= -230.7413 ZZZZ= -650.4603 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -59.7548 XXZZ= -139.9373 YYZZ= -149.0094 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.141661089146D+02 E-N=-1.407126054365D+03 KE= 3.374899638631D+02 Symmetry A1 KE= 2.457413185460D+02 Symmetry A2 KE= 2.290552333024D+00 Symmetry B1 KE= 7.976410296590D+00 Symmetry B2 KE= 8.148168268745D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.735150 21.954372 2 (A1)--O -14.697831 21.966147 3 (A1)--O -10.479078 15.882246 4 (B2)--O -10.417804 15.880045 5 (A1)--O -10.417800 15.881038 6 (A1)--O -10.399331 15.880453 7 (B2)--O -10.391639 15.879845 8 (A1)--O -10.391622 15.881602 9 (A1)--O -1.381357 2.522569 10 (A1)--O -1.112878 1.774257 11 (A1)--O -1.024806 1.669970 12 (B2)--O -0.961362 1.622729 13 (A1)--O -0.897426 1.783365 14 (B2)--O -0.825743 1.474955 15 (A1)--O -0.772239 1.511090 16 (B1)--O -0.733224 1.661964 17 (B2)--O -0.724181 1.677423 18 (A1)--O -0.708025 1.611916 19 (A1)--O -0.689640 1.810928 20 (B2)--O -0.649524 1.539875 21 (A1)--O -0.636360 1.303533 22 (B2)--O -0.631019 1.267718 23 (B1)--O -0.574098 1.067511 24 (A1)--O -0.561956 1.437174 25 (B2)--O -0.551297 1.398251 26 (B1)--O -0.469465 1.258730 27 (A2)--O -0.458403 1.145276 28 (B1)--V -0.296074 1.856995 29 (B2)--V -0.281428 2.258148 30 (A2)--V -0.202172 1.383641 31 (B1)--V -0.174753 1.830978 32 (A1)--V -0.099047 1.497105 33 (B1)--V -0.039043 1.795563 34 (B2)--V -0.032982 1.009913 35 (A1)--V -0.026343 1.429609 36 (A1)--V -0.004722 2.107780 37 (B2)--V 0.018152 1.269178 38 (A1)--V 0.018836 1.408500 39 (A1)--V 0.066841 1.377491 40 (B2)--V 0.107432 1.502465 41 (A1)--V 0.124613 1.746443 42 (B2)--V 0.149604 1.896370 43 (A1)--V 0.172213 1.428453 44 (B2)--V 0.252638 1.677810 45 (A1)--V 0.299886 1.844459 46 (B1)--V 0.312966 2.011870 47 (A1)--V 0.325024 2.032493 48 (B2)--V 0.357438 2.250493 49 (A1)--V 0.358118 2.267873 50 (B1)--V 0.373939 2.127291 51 (A1)--V 0.392077 2.286149 52 (A2)--V 0.401855 2.011041 53 (B2)--V 0.408756 2.421800 54 (B2)--V 0.422334 2.020103 55 (A1)--V 0.430360 1.907363 56 (B1)--V 0.441642 2.191634 57 (A2)--V 0.470867 2.166081 58 (A1)--V 0.494528 2.372185 59 (B1)--V 0.496994 2.235810 60 (B2)--V 0.500828 2.491444 61 (B1)--V 0.564355 2.144831 62 (A1)--V 0.593803 2.345685 63 (B1)--V 0.621551 2.553449 64 (B2)--V 0.651940 2.636589 65 (A1)--V 0.660223 2.713358 66 (A1)--V 0.668274 2.866943 67 (B2)--V 0.688356 2.513166 68 (A1)--V 0.704143 3.358291 69 (B2)--V 0.709663 2.442202 70 (A1)--V 0.745780 2.772336 71 (B2)--V 0.769783 2.392500 72 (B2)--V 0.793552 2.619476 73 (A1)--V 0.841371 2.378833 74 (A1)--V 0.934675 2.393273 75 (B2)--V 0.935894 2.336138 76 (A1)--V 0.981821 2.281540 77 (B2)--V 0.997667 2.435193 78 (A2)--V 1.026606 2.388863 79 (B1)--V 1.091007 2.652366 80 (A1)--V 1.162779 2.521001 81 (A2)--V 1.187653 2.572805 82 (A1)--V 1.209671 2.636762 83 (B1)--V 1.230030 2.608713 84 (B2)--V 1.239585 2.539808 85 (A1)--V 1.250988 2.863082 86 (A2)--V 1.263262 2.673899 87 (A1)--V 1.284382 2.673404 88 (B1)--V 1.286055 2.666087 89 (A2)--V 1.298910 2.686751 90 (B2)--V 1.496905 3.110530 91 (B2)--V 1.583845 3.204767 92 (A1)--V 1.599951 3.209399 93 (B1)--V 1.601190 3.070302 94 (A2)--V 1.675027 3.083549 95 (A1)--V 1.682046 3.058093 96 (A1)--V 1.708482 3.180932 97 (A1)--V 1.728247 3.268369 98 (B2)--V 1.745697 3.490393 99 (A1)--V 1.767606 3.472815 100 (B2)--V 1.828129 3.627485 101 (A1)--V 1.878991 3.696547 102 (B1)--V 1.895831 3.365537 103 (A1)--V 1.943657 3.580917 104 (A2)--V 1.953764 3.359459 105 (B2)--V 1.955986 3.536575 106 (B1)--V 2.064089 3.501970 107 (A2)--V 2.095579 3.583032 108 (B1)--V 2.104985 3.556532 109 (B2)--V 2.261857 4.033576 110 (A1)--V 2.285348 3.955417 111 (A1)--V 2.336501 4.497508 112 (B2)--V 2.392701 4.132461 113 (A2)--V 2.434417 3.925512 114 (A1)--V 2.465363 4.679007 115 (B2)--V 2.493969 4.441241 116 (A1)--V 2.529418 4.534549 117 (A1)--V 2.557213 4.395159 118 (B1)--V 2.584701 4.280169 119 (B2)--V 2.687282 4.680617 120 (A1)--V 2.945135 7.036129 121 (B2)--V 2.971220 4.987692 122 (A1)--V 3.170657 6.095446 123 (A1)--V 3.315138 7.923459 124 (A1)--V 3.839735 10.245453 125 (A1)--V 3.895464 10.253706 126 (B2)--V 3.911425 10.188546 127 (A1)--V 3.948594 10.100267 128 (B2)--V 4.115543 10.146900 129 (A1)--V 4.236225 10.070339 130 (A1)--V 4.539078 10.395160 Total kinetic energy from orbitals= 3.374899638631D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556556/Gau-3510.EIn" output file "/scratch/webmo-13362/556556/Gau-3510.EOu" message file "/scratch/webmo-13362/556556/Gau-3510.EMs" fchk file "/scratch/webmo-13362/556556/Gau-3510.EFC" mat. el file "/scratch/webmo-13362/556556/Gau-3510.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556556/Gau-3510.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 42 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 42 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 42 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 108 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 108 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 108 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 126 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 13 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 26 to matrix element file. Write BOND TYPES from file 0 offset 0 length 26 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 13 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 13 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 13 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 52 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 13 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 13 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 13 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 13 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 13 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 13 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 13 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 13 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 39 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 39 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 8515 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 8515 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 8515 length 8515 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 8515 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 16900 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 25545 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 130 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 16900 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 8515 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 8515 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 8515 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 8515 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C6H5N2(+1) phenyl diazonium NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.39161 2 C 1 s Val( 2s) 0.98368 -0.29716 3 C 1 s Ryd( 3s) 0.00058 1.05114 4 C 1 s Ryd( 4s) 0.00004 3.83190 5 C 1 px Val( 2p) 0.94934 -0.29323 6 C 1 px Ryd( 3p) 0.00036 0.44079 7 C 1 py Val( 2p) 1.18460 -0.22819 8 C 1 py Ryd( 3p) 0.00551 0.84288 9 C 1 pz Val( 2p) 1.07998 -0.20066 10 C 1 pz Ryd( 3p) 0.00453 0.62643 11 C 1 dxy Ryd( 3d) 0.00045 1.63467 12 C 1 dxz Ryd( 3d) 0.00045 1.71022 13 C 1 dyz Ryd( 3d) 0.00091 2.16188 14 C 1 dx2y2 Ryd( 3d) 0.00088 2.04135 15 C 1 dz2 Ryd( 3d) 0.00082 2.19446 16 C 2 s Cor( 1s) 2.00000 -10.39929 17 C 2 s Val( 2s) 0.99426 -0.30432 18 C 2 s Ryd( 3s) 0.00046 1.06518 19 C 2 s Ryd( 4s) 0.00004 3.82544 20 C 2 px Val( 2p) 0.85330 -0.29108 21 C 2 px Ryd( 3p) 0.00023 0.44431 22 C 2 py Val( 2p) 1.04207 -0.18440 23 C 2 py Ryd( 3p) 0.00370 0.53011 24 C 2 pz Val( 2p) 1.22158 -0.23906 25 C 2 pz Ryd( 3p) 0.00551 0.94404 26 C 2 dxy Ryd( 3d) 0.00050 1.74409 27 C 2 dxz Ryd( 3d) 0.00045 1.59025 28 C 2 dyz Ryd( 3d) 0.00088 2.17512 29 C 2 dx2y2 Ryd( 3d) 0.00066 2.16761 30 C 2 dz2 Ryd( 3d) 0.00116 2.03114 31 C 3 s Cor( 1s) 2.00000 -10.39161 32 C 3 s Val( 2s) 0.98368 -0.29716 33 C 3 s Ryd( 3s) 0.00058 1.05114 34 C 3 s Ryd( 4s) 0.00004 3.83190 35 C 3 px Val( 2p) 0.94934 -0.29323 36 C 3 px Ryd( 3p) 0.00036 0.44079 37 C 3 py Val( 2p) 1.18460 -0.22819 38 C 3 py Ryd( 3p) 0.00551 0.84288 39 C 3 pz Val( 2p) 1.07998 -0.20066 40 C 3 pz Ryd( 3p) 0.00453 0.62643 41 C 3 dxy Ryd( 3d) 0.00045 1.63467 42 C 3 dxz Ryd( 3d) 0.00045 1.71022 43 C 3 dyz Ryd( 3d) 0.00091 2.16188 44 C 3 dx2y2 Ryd( 3d) 0.00088 2.04135 45 C 3 dz2 Ryd( 3d) 0.00082 2.19446 46 C 4 s Cor( 1s) 2.00000 -10.41777 47 C 4 s Val( 2s) 0.98111 -0.31271 48 C 4 s Ryd( 3s) 0.00075 1.03097 49 C 4 s Ryd( 4s) 0.00005 3.83728 50 C 4 px Val( 2p) 0.92524 -0.31240 51 C 4 px Ryd( 3p) 0.00073 0.42278 52 C 4 py Val( 2p) 1.13430 -0.24318 53 C 4 py Ryd( 3p) 0.00433 0.81285 54 C 4 pz Val( 2p) 1.10693 -0.22853 55 C 4 pz Ryd( 3p) 0.00404 0.61307 56 C 4 dxy Ryd( 3d) 0.00043 1.62340 57 C 4 dxz Ryd( 3d) 0.00057 1.68558 58 C 4 dyz Ryd( 3d) 0.00112 2.13744 59 C 4 dx2y2 Ryd( 3d) 0.00082 2.03148 60 C 4 dz2 Ryd( 3d) 0.00060 2.18979 61 C 5 s Cor( 1s) 1.99999 -10.47903 62 C 5 s Val( 2s) 0.86992 -0.30386 63 C 5 s Ryd( 3s) 0.00064 0.77594 64 C 5 s Ryd( 4s) 0.00014 3.86976 65 C 5 px Val( 2p) 1.16004 -0.35649 66 C 5 px Ryd( 3p) 0.00188 0.45963 67 C 5 py Val( 2p) 1.13574 -0.26655 68 C 5 py Ryd( 3p) 0.00251 0.79244 69 C 5 pz Val( 2p) 0.81088 -0.22036 70 C 5 pz Ryd( 3p) 0.00491 0.73943 71 C 5 dxy Ryd( 3d) 0.00095 1.70587 72 C 5 dxz Ryd( 3d) 0.00061 1.74605 73 C 5 dyz Ryd( 3d) 0.00072 2.27173 74 C 5 dx2y2 Ryd( 3d) 0.00064 2.16424 75 C 5 dz2 Ryd( 3d) 0.00145 2.31051 76 C 6 s Cor( 1s) 2.00000 -10.41777 77 C 6 s Val( 2s) 0.98111 -0.31271 78 C 6 s Ryd( 3s) 0.00075 1.03097 79 C 6 s Ryd( 4s) 0.00005 3.83728 80 C 6 px Val( 2p) 0.92524 -0.31240 81 C 6 px Ryd( 3p) 0.00073 0.42278 82 C 6 py Val( 2p) 1.13430 -0.24318 83 C 6 py Ryd( 3p) 0.00433 0.81285 84 C 6 pz Val( 2p) 1.10693 -0.22853 85 C 6 pz Ryd( 3p) 0.00404 0.61307 86 C 6 dxy Ryd( 3d) 0.00043 1.62340 87 C 6 dxz Ryd( 3d) 0.00057 1.68558 88 C 6 dyz Ryd( 3d) 0.00112 2.13744 89 C 6 dx2y2 Ryd( 3d) 0.00082 2.03148 90 C 6 dz2 Ryd( 3d) 0.00060 2.18979 91 H 7 s Val( 1s) 0.71244 -0.06731 92 H 7 s Ryd( 2s) 0.00056 0.38568 93 N 8 s Cor( 1s) 2.00000 -14.73509 94 N 8 s Val( 2s) 1.16095 -0.64017 95 N 8 s Ryd( 3s) 0.01049 0.92075 96 N 8 s Ryd( 4s) 0.00012 3.58737 97 N 8 px Val( 2p) 1.21993 -0.51948 98 N 8 px Ryd( 3p) 0.00018 0.52520 99 N 8 py Val( 2p) 1.20609 -0.52102 100 N 8 py Ryd( 3p) 0.00442 0.61552 101 N 8 pz Val( 2p) 1.25528 -0.43386 102 N 8 pz Ryd( 3p) 0.01238 0.99455 103 N 8 dxy Ryd( 3d) 0.00003 1.41784 104 N 8 dxz Ryd( 3d) 0.00372 1.89011 105 N 8 dyz Ryd( 3d) 0.00218 1.99127 106 N 8 dx2y2 Ryd( 3d) 0.00002 1.46419 107 N 8 dz2 Ryd( 3d) 0.00169 2.89131 108 N 9 s Cor( 1s) 2.00000 -14.69746 109 N 9 s Val( 2s) 1.62100 -0.68160 110 N 9 s Ryd( 3s) 0.00608 1.27193 111 N 9 s Ryd( 4s) 0.00005 2.96480 112 N 9 px Val( 2p) 0.99525 -0.43546 113 N 9 px Ryd( 3p) 0.00303 0.49205 114 N 9 py Val( 2p) 0.81872 -0.42842 115 N 9 py Ryd( 3p) 0.00086 0.49873 116 N 9 pz Val( 2p) 1.23318 -0.33277 117 N 9 pz Ryd( 3p) 0.00191 0.43196 118 N 9 dxy Ryd( 3d) 0.00000 1.46833 119 N 9 dxz Ryd( 3d) 0.00475 1.82522 120 N 9 dyz Ryd( 3d) 0.00450 1.87491 121 N 9 dx2y2 Ryd( 3d) 0.00000 1.46859 122 N 9 dz2 Ryd( 3d) 0.00420 2.34107 123 H 10 s Val( 1s) 0.71244 -0.06731 124 H 10 s Ryd( 2s) 0.00056 0.38568 125 H 11 s Val( 1s) 0.71140 -0.03865 126 H 11 s Ryd( 2s) 0.00053 0.41319 127 H 12 s Val( 1s) 0.71642 -0.04024 128 H 12 s Ryd( 2s) 0.00058 0.41472 129 H 13 s Val( 1s) 0.71140 -0.03865 130 H 13 s Ryd( 2s) 0.00053 0.41319 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.21214 2.00000 4.19760 0.01454 6.21214 C 2 -0.12482 2.00000 4.11121 0.01361 6.12482 C 3 -0.21214 2.00000 4.19760 0.01454 6.21214 C 4 -0.16100 2.00000 4.14758 0.01342 6.16100 C 5 0.00897 1.99999 3.97658 0.01445 5.99103 C 6 -0.16100 2.00000 4.14758 0.01342 6.16100 H 7 0.28700 0.00000 0.71244 0.00056 0.71300 N 8 0.12251 2.00000 4.84226 0.03523 6.87749 N 9 0.30646 2.00000 4.66816 0.02538 6.69354 H 10 0.28700 0.00000 0.71244 0.00056 0.71300 H 11 0.28807 0.00000 0.71140 0.00053 0.71193 H 12 0.28300 0.00000 0.71642 0.00058 0.71700 H 13 0.28807 0.00000 0.71140 0.00053 0.71193 ==================================================================== * Total * 1.00000 15.99997 37.85267 0.14736 54.00000 Natural Population --------------------------------------------------------- Core 15.99997 ( 99.9998% of 16) Valence 37.85267 ( 99.6123% of 38) Natural Minimal Basis 53.85264 ( 99.7271% of 54) Natural Rydberg Basis 0.14736 ( 0.2729% of 54) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.98)2p( 3.21)3p( 0.01) C 2 [core]2s( 0.99)2p( 3.12)3p( 0.01) C 3 [core]2s( 0.98)2p( 3.21)3p( 0.01) C 4 [core]2s( 0.98)2p( 3.17)3p( 0.01) C 5 [core]2s( 0.87)2p( 3.11)3p( 0.01) C 6 [core]2s( 0.98)2p( 3.17)3p( 0.01) H 7 1s( 0.71) N 8 [core]2s( 1.16)2p( 3.68)3s( 0.01)3p( 0.02)3d( 0.01) N 9 [core]2s( 1.62)2p( 3.05)3s( 0.01)3p( 0.01)3d( 0.01) H 10 1s( 0.71) H 11 1s( 0.71) H 12 1s( 0.72) H 13 1s( 0.71) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 50.74264 3.25736 8 15 0 4 3 4 2 2 1.63 52.11778 1.88222 8 17 0 2 1 4 3 2 1.61 52.11778 1.88222 8 17 0 2 1 4 4 2 1.59 52.11778 1.88222 8 17 0 2 1 4 5 2 1.53 52.47776 1.52224 8 18 0 1 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 15.99997 (100.000% of 16) Valence Lewis 36.47779 ( 95.994% of 38) ================== ============================= Total Lewis 52.47776 ( 97.181% of 54) ----------------------------------------------------- Valence non-Lewis 1.44028 ( 2.667% of 54) Rydberg non-Lewis 0.08196 ( 0.152% of 54) ================== ============================= Total non-Lewis 1.52224 ( 2.819% of 54) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) N 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) N 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.97570) LP ( 1) N 9 s( 67.53%)p 0.48( 32.42%)d 0.00( 0.05%) 0.0000 0.8215 0.0209 -0.0008 0.0000 0.0000 0.0000 0.0000 0.5688 0.0255 0.0000 0.0000 0.0000 -0.0008 -0.0229 10. (1.98340) BD ( 1) C 1- C 2 ( 50.23%) 0.7087* C 1 s( 34.87%)p 1.87( 65.06%)d 0.00( 0.07%) 0.0000 0.5905 -0.0073 -0.0010 0.0000 0.0000 -0.6957 0.0048 -0.4064 -0.0379 0.0000 0.0000 0.0154 -0.0206 -0.0038 ( 49.77%) 0.7055* C 2 s( 34.96%)p 1.86( 64.97%)d 0.00( 0.07%) 0.0000 0.5912 -0.0085 -0.0006 0.0000 0.0000 0.7062 0.0291 0.3867 -0.0221 0.0000 0.0000 0.0193 -0.0179 0.0007 11. (1.97569) BD ( 1) C 1- C 6 ( 48.94%) 0.6996* C 1 s( 34.60%)p 1.89( 65.32%)d 0.00( 0.07%) 0.0000 0.5881 -0.0116 -0.0001 0.0000 0.0000 0.0271 0.0344 0.8069 0.0165 0.0000 0.0000 -0.0024 -0.0038 0.0267 ( 51.06%) 0.7146* C 6 s( 36.40%)p 1.75( 63.54%)d 0.00( 0.06%) 0.0000 0.6033 -0.0080 -0.0014 0.0000 0.0000 0.0112 0.0346 -0.7962 -0.0125 0.0000 0.0000 0.0053 -0.0048 0.0233 12. (1.63748) BD ( 2) C 1- C 6 ( 50.87%) 0.7132* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0055 0.0000 0.0000 0.0000 0.0000 -0.0149 0.0198 0.0000 0.0000 0.0000 ( 49.13%) 0.7010* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0090 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0193 0.0000 0.0000 0.0000 13. (1.97887) BD ( 1) C 1- H 13 ( 64.40%) 0.8025* C 1 s( 30.47%)p 2.28( 69.47%)d 0.00( 0.07%) 0.0000 0.5518 0.0145 0.0008 0.0000 0.0000 0.7164 -0.0176 -0.4256 0.0086 0.0000 0.0000 -0.0178 -0.0186 -0.0015 ( 35.60%) 0.5967* H 13 s(100.00%) 1.0000 0.0017 14. (1.98340) BD ( 1) C 2- C 3 ( 49.77%) 0.7055* C 2 s( 34.96%)p 1.86( 64.97%)d 0.00( 0.07%) 0.0000 0.5912 -0.0085 -0.0006 0.0000 0.0000 -0.7062 -0.0291 0.3867 -0.0221 0.0000 0.0000 -0.0193 -0.0179 0.0007 ( 50.23%) 0.7087* C 3 s( 34.87%)p 1.87( 65.06%)d 0.00( 0.07%) 0.0000 0.5905 -0.0073 -0.0010 0.0000 0.0000 0.6957 -0.0048 -0.4064 -0.0379 0.0000 0.0000 -0.0154 -0.0206 -0.0038 15. (1.53941) BD ( 2) C 2- C 3 ( 46.23%) 0.6799* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.0105 0.0230 0.0000 0.0000 0.0000 ( 53.77%) 0.7333* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0087 0.0000 0.0000 0.0000 0.0000 0.0227 0.0077 0.0000 0.0000 0.0000 16. (1.98210) BD ( 1) C 2- H 12 ( 64.18%) 0.8011* C 2 s( 30.01%)p 2.33( 69.92%)d 0.00( 0.07%) 0.0000 0.5476 0.0135 0.0009 0.0000 0.0000 0.0000 0.0000 -0.8360 0.0190 0.0000 0.0000 0.0000 -0.0025 0.0266 ( 35.82%) 0.5985* H 12 s(100.00%) 1.0000 0.0017 17. (1.97569) BD ( 1) C 3- C 4 ( 48.94%) 0.6996* C 3 s( 34.60%)p 1.89( 65.32%)d 0.00( 0.07%) 0.0000 0.5881 -0.0116 -0.0001 0.0000 0.0000 -0.0271 -0.0344 0.8069 0.0165 0.0000 0.0000 0.0024 -0.0038 0.0267 ( 51.06%) 0.7146* C 4 s( 36.40%)p 1.75( 63.54%)d 0.00( 0.06%) 0.0000 0.6033 -0.0080 -0.0014 0.0000 0.0000 -0.0112 -0.0346 -0.7962 -0.0125 0.0000 0.0000 -0.0053 -0.0048 0.0233 18. (1.97887) BD ( 1) C 3- H 11 ( 64.40%) 0.8025* C 3 s( 30.47%)p 2.28( 69.47%)d 0.00( 0.07%) 0.0000 0.5518 0.0145 0.0008 0.0000 0.0000 -0.7164 0.0176 -0.4256 0.0086 0.0000 0.0000 0.0178 -0.0186 -0.0015 ( 35.60%) 0.5967* H 11 s(100.00%) 1.0000 0.0017 19. (1.96173) BD ( 1) C 4- C 5 ( 47.05%) 0.6859* C 4 s( 32.30%)p 2.09( 67.62%)d 0.00( 0.08%) 0.0000 0.5681 -0.0138 0.0003 0.0000 0.0000 0.7063 0.0003 0.4201 0.0297 0.0000 0.0000 0.0188 -0.0215 -0.0016 ( 52.95%) 0.7277* C 5 s( 38.14%)p 1.62( 61.82%)d 0.00( 0.04%) 0.0000 0.6176 0.0024 -0.0010 0.0000 0.0000 -0.7071 -0.0036 -0.3434 0.0190 0.0000 0.0000 0.0073 -0.0172 -0.0063 20. (1.61821) BD ( 2) C 4- C 5 ( 39.80%) 0.6309* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0093 0.0000 0.0000 0.0000 0.0000 0.0257 0.0019 0.0000 0.0000 0.0000 ( 60.20%) 0.7759* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0115 0.0072 0.0000 0.0000 0.0000 21. (1.98075) BD ( 1) C 4- H 10 ( 64.36%) 0.8022* C 4 s( 31.24%)p 2.20( 68.69%)d 0.00( 0.07%) 0.0000 0.5587 0.0155 0.0010 0.0000 0.0000 -0.7061 0.0080 0.4334 -0.0209 0.0000 0.0000 -0.0194 -0.0170 0.0013 ( 35.64%) 0.5970* H 10 s(100.00%) 1.0000 0.0016 22. (1.96173) BD ( 1) C 5- C 6 ( 52.95%) 0.7277* C 5 s( 38.14%)p 1.62( 61.82%)d 0.00( 0.04%) 0.0000 0.6176 0.0024 -0.0010 0.0000 0.0000 0.7071 0.0036 -0.3434 0.0190 0.0000 0.0000 -0.0073 -0.0172 -0.0063 ( 47.05%) 0.6859* C 6 s( 32.30%)p 2.09( 67.62%)d 0.00( 0.08%) 0.0000 0.5681 -0.0138 0.0003 0.0000 0.0000 -0.7063 -0.0003 0.4201 0.0297 0.0000 0.0000 -0.0188 -0.0215 -0.0016 23. (1.99164) BD ( 1) C 5- N 8 ( 34.84%) 0.5903* C 5 s( 23.63%)p 3.23( 76.23%)d 0.01( 0.15%) 0.0000 0.4859 -0.0137 0.0032 0.0000 0.0000 0.0000 0.0000 0.8731 0.0013 0.0000 0.0000 0.0000 -0.0012 0.0384 ( 65.16%) 0.8072* N 8 s( 54.20%)p 0.84( 45.75%)d 0.00( 0.05%) 0.0000 0.7346 0.0483 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.6757 0.0303 0.0000 0.0000 0.0000 -0.0008 0.0221 24. (1.98075) BD ( 1) C 6- H 7 ( 64.36%) 0.8022* C 6 s( 31.24%)p 2.20( 68.69%)d 0.00( 0.07%) 0.0000 0.5587 0.0155 0.0010 0.0000 0.0000 0.7061 -0.0080 0.4334 -0.0209 0.0000 0.0000 0.0194 -0.0170 0.0013 ( 35.64%) 0.5970* H 7 s(100.00%) 1.0000 0.0016 25. (1.99781) BD ( 1) N 8- N 9 ( 55.74%) 0.7466* N 8 s( 45.97%)p 1.17( 53.93%)d 0.00( 0.10%) 0.0000 0.6751 -0.0628 0.0020 0.0000 0.0000 0.0000 0.0000 0.7327 0.0487 0.0000 0.0000 0.0000 -0.0013 0.0317 ( 44.26%) 0.6653* N 9 s( 32.84%)p 2.03( 66.81%)d 0.01( 0.36%) 0.0000 0.5688 -0.0698 0.0023 0.0000 0.0000 0.0000 0.0000 -0.8172 0.0158 0.0000 0.0000 0.0000 -0.0007 0.0598 26. (1.99120) BD ( 2) N 8- N 9 ( 59.84%) 0.7735* N 8 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0151 0.0000 0.0000 0.0000 0.0000 0.0373 0.0000 0.0000 ( 40.16%) 0.6337* N 9 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9968 -0.0278 0.0000 0.0000 0.0000 0.0000 -0.0747 0.0000 0.0000 27. (1.98335) BD ( 3) N 8- N 9 ( 56.33%) 0.7505* N 8 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.9992 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0401 0.0000 0.0000 0.0000 ( 43.67%) 0.6609* N 9 s( 0.00%)p 1.00( 99.48%)d 0.01( 0.52%) 0.0000 0.0000 0.0000 0.0000 0.9972 -0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0725 0.0000 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 28. (0.01314) BD*( 1) C 1- C 2 ( 49.77%) 0.7055* C 1 s( 34.87%)p 1.87( 65.06%)d 0.00( 0.07%) 0.0000 -0.5905 0.0073 0.0010 0.0000 0.0000 0.6957 -0.0048 0.4064 0.0379 0.0000 0.0000 -0.0154 0.0206 0.0038 ( 50.23%) -0.7087* C 2 s( 34.96%)p 1.86( 64.97%)d 0.00( 0.07%) 0.0000 -0.5912 0.0085 0.0006 0.0000 0.0000 -0.7062 -0.0291 -0.3867 0.0221 0.0000 0.0000 -0.0193 0.0179 -0.0007 29. (0.01171) BD*( 1) C 1- C 6 ( 51.06%) 0.7146* C 1 s( 34.60%)p 1.89( 65.32%)d 0.00( 0.07%) 0.0000 -0.5881 0.0116 0.0001 0.0000 0.0000 -0.0271 -0.0344 -0.8069 -0.0165 0.0000 0.0000 0.0024 0.0038 -0.0267 ( 48.94%) -0.6996* C 6 s( 36.40%)p 1.75( 63.54%)d 0.00( 0.06%) 0.0000 -0.6033 0.0080 0.0014 0.0000 0.0000 -0.0112 -0.0346 0.7962 0.0125 0.0000 0.0000 -0.0053 0.0048 -0.0233 30. (0.23796) BD*( 2) C 1- C 6 ( 49.13%) 0.7010* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0055 0.0000 0.0000 0.0000 0.0000 0.0149 -0.0198 0.0000 0.0000 0.0000 ( 50.87%) -0.7132* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0090 0.0000 0.0000 0.0000 0.0000 0.0147 0.0193 0.0000 0.0000 0.0000 31. (0.01072) BD*( 1) C 1- H 13 ( 35.60%) 0.5967* C 1 s( 30.47%)p 2.28( 69.47%)d 0.00( 0.07%) 0.0000 -0.5518 -0.0145 -0.0008 0.0000 0.0000 -0.7164 0.0176 0.4256 -0.0086 0.0000 0.0000 0.0178 0.0186 0.0015 ( 64.40%) -0.8025* H 13 s(100.00%) -1.0000 -0.0017 32. (0.01314) BD*( 1) C 2- C 3 ( 50.23%) 0.7087* C 2 s( 34.96%)p 1.86( 64.97%)d 0.00( 0.07%) 0.0000 0.5912 -0.0085 -0.0006 0.0000 0.0000 -0.7062 -0.0291 0.3867 -0.0221 0.0000 0.0000 -0.0193 -0.0179 0.0007 ( 49.77%) -0.7055* C 3 s( 34.87%)p 1.87( 65.06%)d 0.00( 0.07%) 0.0000 0.5905 -0.0073 -0.0010 0.0000 0.0000 0.6957 -0.0048 -0.4064 -0.0379 0.0000 0.0000 -0.0154 -0.0206 -0.0038 33. (0.26413) BD*( 2) C 2- C 3 ( 53.77%) 0.7333* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0060 0.0000 0.0000 0.0000 0.0000 -0.0105 0.0230 0.0000 0.0000 0.0000 ( 46.23%) -0.6799* C 3 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0087 0.0000 0.0000 0.0000 0.0000 0.0227 0.0077 0.0000 0.0000 0.0000 34. (0.01008) BD*( 1) C 2- H 12 ( 35.82%) 0.5985* C 2 s( 30.01%)p 2.33( 69.92%)d 0.00( 0.07%) 0.0000 -0.5476 -0.0135 -0.0009 0.0000 0.0000 0.0000 0.0000 0.8360 -0.0190 0.0000 0.0000 0.0000 0.0025 -0.0266 ( 64.18%) -0.8011* H 12 s(100.00%) -1.0000 -0.0017 35. (0.01171) BD*( 1) C 3- C 4 ( 51.06%) 0.7146* C 3 s( 34.60%)p 1.89( 65.32%)d 0.00( 0.07%) 0.0000 -0.5881 0.0116 0.0001 0.0000 0.0000 0.0271 0.0344 -0.8069 -0.0165 0.0000 0.0000 -0.0024 0.0038 -0.0267 ( 48.94%) -0.6996* C 4 s( 36.40%)p 1.75( 63.54%)d 0.00( 0.06%) 0.0000 -0.6033 0.0080 0.0014 0.0000 0.0000 0.0112 0.0346 0.7962 0.0125 0.0000 0.0000 0.0053 0.0048 -0.0233 36. (0.01072) BD*( 1) C 3- H 11 ( 35.60%) 0.5967* C 3 s( 30.47%)p 2.28( 69.47%)d 0.00( 0.07%) 0.0000 -0.5518 -0.0145 -0.0008 0.0000 0.0000 0.7164 -0.0176 0.4256 -0.0086 0.0000 0.0000 -0.0178 0.0186 0.0015 ( 64.40%) -0.8025* H 11 s(100.00%) -1.0000 -0.0017 37. (0.02191) BD*( 1) C 4- C 5 ( 52.95%) 0.7277* C 4 s( 32.30%)p 2.09( 67.62%)d 0.00( 0.08%) 0.0000 -0.5681 0.0138 -0.0003 0.0000 0.0000 -0.7063 -0.0003 -0.4201 -0.0297 0.0000 0.0000 -0.0188 0.0215 0.0016 ( 47.05%) -0.6859* C 5 s( 38.14%)p 1.62( 61.82%)d 0.00( 0.04%) 0.0000 -0.6176 -0.0024 0.0010 0.0000 0.0000 0.7071 0.0036 0.3434 -0.0190 0.0000 0.0000 -0.0073 0.0172 0.0063 38. (0.46704) BD*( 2) C 4- C 5 ( 60.20%) 0.7759* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0093 0.0000 0.0000 0.0000 0.0000 0.0257 0.0019 0.0000 0.0000 0.0000 ( 39.80%) -0.6309* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0115 0.0072 0.0000 0.0000 0.0000 39. (0.01003) BD*( 1) C 4- H 10 ( 35.64%) 0.5970* C 4 s( 31.24%)p 2.20( 68.69%)d 0.00( 0.07%) 0.0000 -0.5587 -0.0155 -0.0010 0.0000 0.0000 0.7061 -0.0080 -0.4334 0.0209 0.0000 0.0000 0.0194 0.0170 -0.0013 ( 64.36%) -0.8022* H 10 s(100.00%) -1.0000 -0.0016 40. (0.02191) BD*( 1) C 5- C 6 ( 47.05%) 0.6859* C 5 s( 38.14%)p 1.62( 61.82%)d 0.00( 0.04%) 0.0000 0.6176 0.0024 -0.0010 0.0000 0.0000 0.7071 0.0036 -0.3434 0.0190 0.0000 0.0000 -0.0073 -0.0172 -0.0063 ( 52.95%) -0.7277* C 6 s( 32.30%)p 2.09( 67.62%)d 0.00( 0.08%) 0.0000 0.5681 -0.0138 0.0003 0.0000 0.0000 -0.7063 -0.0003 0.4201 0.0297 0.0000 0.0000 -0.0188 -0.0215 -0.0016 41. (0.04120) BD*( 1) C 5- N 8 ( 65.16%) 0.8072* C 5 s( 23.63%)p 3.23( 76.23%)d 0.01( 0.15%) 0.0000 -0.4859 0.0137 -0.0032 0.0000 0.0000 0.0000 0.0000 -0.8731 -0.0013 0.0000 0.0000 0.0000 0.0012 -0.0384 ( 34.84%) -0.5903* N 8 s( 54.20%)p 0.84( 45.75%)d 0.00( 0.05%) 0.0000 -0.7346 -0.0483 0.0007 0.0000 0.0000 0.0000 0.0000 0.6757 -0.0303 0.0000 0.0000 0.0000 0.0008 -0.0221 42. (0.01003) BD*( 1) C 6- H 7 ( 35.64%) 0.5970* C 6 s( 31.24%)p 2.20( 68.69%)d 0.00( 0.07%) 0.0000 -0.5587 -0.0155 -0.0010 0.0000 0.0000 -0.7061 0.0080 -0.4334 0.0209 0.0000 0.0000 -0.0194 0.0170 -0.0013 ( 64.36%) -0.8022* H 7 s(100.00%) -1.0000 -0.0016 43. (0.00836) BD*( 1) N 8- N 9 ( 44.26%) 0.6653* N 8 s( 45.97%)p 1.17( 53.93%)d 0.00( 0.10%) 0.0000 0.6751 -0.0628 0.0020 0.0000 0.0000 0.0000 0.0000 0.7327 0.0487 0.0000 0.0000 0.0000 -0.0013 0.0317 ( 55.74%) -0.7466* N 9 s( 32.84%)p 2.03( 66.81%)d 0.01( 0.36%) 0.0000 0.5688 -0.0698 0.0023 0.0000 0.0000 0.0000 0.0000 -0.8172 0.0158 0.0000 0.0000 0.0000 -0.0007 0.0598 44. (0.04000) BD*( 2) N 8- N 9 ( 40.16%) 0.6337* N 8 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9992 0.0151 0.0000 0.0000 0.0000 0.0000 -0.0373 0.0000 0.0000 ( 59.84%) -0.7735* N 9 s( 0.00%)p 1.00( 99.44%)d 0.01( 0.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9968 0.0278 0.0000 0.0000 0.0000 0.0000 0.0747 0.0000 0.0000 45. (0.23647) BD*( 3) N 8- N 9 ( 43.67%) 0.6609* N 8 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 -0.9992 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0401 0.0000 0.0000 0.0000 ( 56.33%) -0.7505* N 9 s( 0.00%)p 1.00( 99.48%)d 0.01( 0.52%) 0.0000 0.0000 0.0000 0.0000 -0.9972 0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0725 0.0000 0.0000 0.0000 46. (0.00500) RY ( 1) C 1 s( 0.33%)p99.99( 92.87%)d20.45( 6.79%) 0.0000 -0.0134 0.0532 -0.0176 0.0000 0.0000 0.0320 0.8504 -0.0196 -0.4518 0.0000 0.0000 0.2279 0.0818 0.0966 47. (0.00237) RY ( 2) C 1 s( 0.07%)p99.99( 98.97%)d13.96( 0.96%) 0.0000 0.0006 0.0244 -0.0096 0.0000 0.0000 -0.0213 0.4697 -0.0348 0.8760 0.0000 0.0000 0.0289 -0.0479 -0.0804 48. (0.00048) RY ( 3) C 1 s( 0.00%)p 1.00( 24.36%)d 3.10( 75.64%) 0.0000 0.0000 0.0000 0.0000 -0.0073 0.4935 0.0000 0.0000 0.0000 0.0000 0.3728 0.7857 0.0000 0.0000 0.0000 49. (0.00027) RY ( 4) C 1 s( 0.00%)p 1.00( 64.27%)d 0.56( 35.73%) 0.0000 0.0000 0.0000 0.0000 0.0012 0.8017 0.0000 0.0000 0.0000 0.0000 -0.5454 -0.2447 0.0000 0.0000 0.0000 50. (0.00016) RY ( 5) C 1 s( 47.26%)p 0.02( 0.87%)d 1.10( 51.86%) 0.0000 0.0028 0.6649 -0.1747 0.0000 0.0000 -0.0008 -0.0509 0.0304 -0.0722 0.0000 0.0000 0.2464 -0.3049 -0.6041 51. (0.00007) RY ( 6) C 1 s( 51.91%)p 0.01( 0.47%)d 0.92( 47.62%) 52. (0.00004) RY ( 7) C 1 s( 93.84%)p 0.00( 0.25%)d 0.06( 5.91%) 53. (0.00000) RY ( 8) C 1 s( 2.54%)p 2.04( 5.18%)d36.35( 92.28%) 54. (0.00000) RY ( 9) C 1 s( 4.10%)p 0.37( 1.53%)d22.99( 94.37%) 55. (0.00000) RY (10) C 1 s( 0.00%)p 1.00( 11.43%)d 7.75( 88.57%) 56. (0.00470) RY ( 1) C 2 s( 0.34%)p99.99( 92.12%)d22.35( 7.54%) 0.0000 -0.0137 0.0526 -0.0205 0.0000 0.0000 0.0000 0.0000 -0.0376 -0.9591 0.0000 0.0000 0.0000 -0.1119 -0.2508 57. (0.00213) RY ( 2) C 2 s( 0.00%)p 1.00( 98.91%)d 0.01( 1.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0381 0.9938 0.0000 0.0000 0.0000 0.0000 -0.1045 0.0000 0.0000 58. (0.00060) RY ( 3) C 2 s( 0.00%)p 1.00( 0.16%)d99.99( 99.84%) 0.0000 0.0000 0.0000 0.0000 0.0106 -0.0386 0.0000 0.0000 0.0000 0.0000 0.9991 -0.0144 0.0000 0.0000 0.0000 59. (0.00021) RY ( 4) C 2 s( 0.00%)p 1.00( 87.23%)d 0.15( 12.77%) 0.0000 0.0000 0.0000 0.0000 -0.0021 0.9340 0.0000 0.0000 0.0000 0.0000 0.0412 0.3550 0.0000 0.0000 0.0000 60. (0.00013) RY ( 5) C 2 s( 0.00%)p 1.00( 1.17%)d84.66( 98.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0314 0.1034 0.0000 0.0000 0.0000 0.0000 0.9941 0.0000 0.0000 61. (0.00008) RY ( 6) C 2 s( 94.26%)p 0.00( 0.13%)d 0.06( 5.62%) 62. (0.00003) RY ( 7) C 2 s( 94.43%)p 0.01( 0.53%)d 0.05( 5.04%) 63. (0.00000) RY ( 8) C 2 s( 3.07%)p 1.74( 5.35%)d29.88( 91.59%) 64. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 12.67%)d 6.89( 87.33%) 65. (0.00000) RY (10) C 2 s( 7.98%)p 0.24( 1.95%)d11.29( 90.08%) 66. (0.00500) RY ( 1) C 3 s( 0.33%)p99.99( 92.87%)d20.45( 6.79%) 0.0000 -0.0134 0.0532 -0.0176 0.0000 0.0000 -0.0320 -0.8504 -0.0196 -0.4518 0.0000 0.0000 -0.2279 0.0818 0.0966 67. (0.00237) RY ( 2) C 3 s( 0.07%)p99.99( 98.97%)d13.96( 0.96%) 0.0000 0.0006 0.0244 -0.0096 0.0000 0.0000 0.0213 -0.4697 -0.0348 0.8760 0.0000 0.0000 -0.0289 -0.0479 -0.0804 68. (0.00046) RY ( 3) C 3 s( 0.00%)p 1.00( 15.73%)d 5.36( 84.27%) 0.0000 0.0000 0.0000 0.0000 0.0071 0.3966 0.0000 0.0000 0.0000 0.0000 -0.4336 0.8091 0.0000 0.0000 0.0000 69. (0.00028) RY ( 4) C 3 s( 0.00%)p 1.00( 72.89%)d 0.37( 27.11%) 0.0000 0.0000 0.0000 0.0000 -0.0027 0.8537 0.0000 0.0000 0.0000 0.0000 0.4982 -0.1515 0.0000 0.0000 0.0000 70. (0.00016) RY ( 5) C 3 s( 47.26%)p 0.02( 0.87%)d 1.10( 51.86%) 0.0000 0.0028 0.6649 -0.1747 0.0000 0.0000 0.0008 0.0509 0.0304 -0.0722 0.0000 0.0000 -0.2464 -0.3049 -0.6041 71. (0.00007) RY ( 6) C 3 s( 51.91%)p 0.01( 0.47%)d 0.92( 47.62%) 72. (0.00004) RY ( 7) C 3 s( 93.84%)p 0.00( 0.25%)d 0.06( 5.91%) 73. (0.00000) RY ( 8) C 3 s( 2.54%)p 2.04( 5.18%)d36.35( 92.28%) 74. (0.00000) RY ( 9) C 3 s( 4.10%)p 0.37( 1.53%)d22.99( 94.37%) 75. (0.00000) RY (10) C 3 s( 0.00%)p 1.00( 11.43%)d 7.75( 88.57%) 76. (0.00403) RY ( 1) C 4 s( 0.48%)p99.99( 93.64%)d12.34( 5.88%) 0.0000 0.0101 0.0682 0.0034 0.0000 0.0000 0.0323 0.7679 -0.0177 -0.5877 0.0000 0.0000 -0.2270 -0.0563 -0.0641 77. (0.00219) RY ( 2) C 4 s( 1.78%)p53.80( 95.70%)d 1.42( 2.52%) 0.0000 -0.0100 0.1309 -0.0236 0.0000 0.0000 0.0240 -0.5811 0.0255 -0.7862 0.0000 0.0000 0.1375 -0.0287 -0.0742 78. (0.00140) RY ( 3) C 4 s( 0.00%)p 1.00( 57.04%)d 0.75( 42.96%) 0.0000 0.0000 0.0000 0.0000 -0.0174 0.7550 0.0000 0.0000 0.0000 0.0000 0.3630 0.5458 0.0000 0.0000 0.0000 79. (0.00030) RY ( 4) C 4 s( 0.00%)p 1.00( 36.21%)d 1.76( 63.79%) 0.0000 0.0000 0.0000 0.0000 0.0027 -0.6017 0.0000 0.0000 0.0000 0.0000 0.0536 0.7969 0.0000 0.0000 0.0000 80. (0.00019) RY ( 5) C 4 s( 94.12%)p 0.03( 2.38%)d 0.04( 3.50%) 0.0000 0.0043 0.9586 -0.1488 0.0000 0.0000 0.0192 -0.0239 -0.0074 0.1511 0.0000 0.0000 -0.1833 0.0290 -0.0237 81. (0.00010) RY ( 6) C 4 s( 6.35%)p 0.84( 5.34%)d13.90( 88.31%) 82. (0.00004) RY ( 7) C 4 s( 71.00%)p 0.02( 1.39%)d 0.39( 27.61%) 83. (0.00002) RY ( 8) C 4 s( 19.86%)p 0.08( 1.65%)d 3.95( 78.48%) 84. (0.00000) RY ( 9) C 4 s( 6.47%)p 0.01( 0.05%)d14.46( 93.48%) 85. (0.00000) RY (10) C 4 s( 0.00%)p 1.00( 6.82%)d13.66( 93.18%) 86. (0.00513) RY ( 1) C 5 s( 4.72%)p17.85( 84.20%)d 2.35( 11.09%) 0.0000 -0.0205 0.2143 0.0286 0.0000 0.0000 0.0000 0.0000 0.0269 0.9172 0.0000 0.0000 0.0000 -0.1175 -0.3115 87. (0.00295) RY ( 2) C 5 s( 0.00%)p 1.00( 83.12%)d 0.20( 16.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.9117 0.0000 0.0000 0.0000 0.0000 0.4109 0.0000 0.0000 88. (0.00205) RY ( 3) C 5 s( 0.00%)p 1.00( 90.51%)d 0.10( 9.49%) 0.0000 0.0000 0.0000 0.0000 -0.0025 0.9514 0.0000 0.0000 0.0000 0.0000 0.0079 0.3080 0.0000 0.0000 0.0000 89. (0.00110) RY ( 4) C 5 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0000 0.0000 0.0112 -0.0230 0.0000 0.0000 0.0000 0.0000 0.9986 0.0454 0.0000 0.0000 0.0000 90. (0.00036) RY ( 5) C 5 s( 93.85%)p 0.05( 5.04%)d 0.01( 1.11%) 0.0000 0.0115 0.9686 0.0127 0.0000 0.0000 0.0000 0.0000 0.0106 -0.2242 0.0000 0.0000 0.0000 0.1006 -0.0305 91. (0.00034) RY ( 6) C 5 s( 0.00%)p 1.00( 9.44%)d 9.59( 90.56%) 0.0000 0.0000 0.0000 0.0000 -0.0073 -0.3072 0.0000 0.0000 0.0000 0.0000 -0.0502 0.9503 0.0000 0.0000 0.0000 92. (0.00017) RY ( 7) C 5 s( 0.00%)p 1.00( 16.89%)d 4.92( 83.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 -0.4108 0.0000 0.0000 0.0000 0.0000 0.9116 0.0000 0.0000 93. (0.00013) RY ( 8) C 5 s( 99.69%)p 0.00( 0.13%)d 0.00( 0.18%) 0.0000 -0.0002 -0.0177 0.9983 0.0000 0.0000 0.0000 0.0000 -0.0033 -0.0363 0.0000 0.0000 0.0000 -0.0400 -0.0127 94. (0.00003) RY ( 9) C 5 s( 0.36%)p28.60( 10.40%)d99.99( 89.24%) 95. (0.00000) RY (10) C 5 s( 1.47%)p 0.24( 0.35%)d66.71( 98.18%) 96. (0.00403) RY ( 1) C 6 s( 0.48%)p99.99( 93.64%)d12.34( 5.88%) 0.0000 0.0101 0.0682 0.0034 0.0000 0.0000 -0.0323 -0.7679 -0.0177 -0.5877 0.0000 0.0000 0.2270 -0.0563 -0.0641 97. (0.00219) RY ( 2) C 6 s( 1.78%)p53.80( 95.70%)d 1.42( 2.52%) 0.0000 -0.0100 0.1309 -0.0236 0.0000 0.0000 -0.0240 0.5811 0.0255 -0.7862 0.0000 0.0000 -0.1375 -0.0287 -0.0742 98. (0.00105) RY ( 3) C 6 s( 0.00%)p 1.00( 55.79%)d 0.79( 44.21%) 0.0000 0.0000 0.0000 0.0000 0.0121 0.7469 0.0000 0.0000 0.0000 0.0000 -0.3649 0.5558 0.0000 0.0000 0.0000 99. (0.00032) RY ( 4) C 6 s( 0.00%)p 1.00( 37.43%)d 1.67( 62.57%) 0.0000 0.0000 0.0000 0.0000 0.0090 -0.6118 0.0000 0.0000 0.0000 0.0000 -0.0494 0.7895 0.0000 0.0000 0.0000 100. (0.00019) RY ( 5) C 6 s( 94.12%)p 0.03( 2.38%)d 0.04( 3.50%) 0.0000 0.0043 0.9586 -0.1488 0.0000 0.0000 -0.0192 0.0239 -0.0074 0.1511 0.0000 0.0000 0.1833 0.0290 -0.0237 101. (0.00010) RY ( 6) C 6 s( 6.35%)p 0.84( 5.34%)d13.90( 88.31%) 102. (0.00004) RY ( 7) C 6 s( 71.00%)p 0.02( 1.39%)d 0.39( 27.61%) 103. (0.00002) RY ( 8) C 6 s( 19.86%)p 0.08( 1.65%)d 3.95( 78.48%) 104. (0.00000) RY ( 9) C 6 s( 6.47%)p 0.01( 0.05%)d14.46( 93.48%) 105. (0.00000) RY (10) C 6 s( 0.00%)p 1.00( 6.83%)d13.64( 93.17%) 106. (0.00056) RY ( 1) H 7 s(100.00%) -0.0016 1.0000 107. (0.01098) RY ( 1) N 8 s( 24.71%)p 3.05( 75.25%)d 0.00( 0.05%) 0.0000 0.0507 0.4904 0.0632 0.0000 0.0000 0.0000 0.0000 0.0519 -0.8659 0.0000 0.0000 0.0000 0.0072 0.0200 108. (0.00514) RY ( 2) N 8 s( 0.00%)p 1.00( 85.60%)d 0.17( 14.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0282 0.9248 0.0000 0.0000 0.0000 0.0000 -0.3795 0.0000 0.0000 109. (0.00323) RY ( 3) N 8 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 0.0000 0.0000 0.0000 0.0000 -0.0402 0.0487 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0000 0.0000 0.0000 110. (0.00061) RY ( 4) N 8 s( 76.89%)p 0.27( 20.78%)d 0.03( 2.33%) 0.0000 -0.0154 0.8309 -0.2797 0.0000 0.0000 0.0000 0.0000 0.0601 0.4519 0.0000 0.0000 0.0000 0.1240 -0.0891 111. (0.00017) RY ( 5) N 8 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 -0.0007 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0488 0.0000 0.0000 0.0000 112. (0.00003) RY ( 6) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 113. (0.00003) RY ( 7) N 8 s( 67.83%)p 0.05( 3.11%)d 0.43( 29.05%) 114. (0.00002) RY ( 8) N 8 s( 0.00%)p 1.00( 14.54%)d 5.88( 85.46%) 115. (0.00001) RY ( 9) N 8 s( 23.82%)p 0.05( 1.07%)d 3.15( 75.11%) 116. (0.00000) RY (10) N 8 s( 6.58%)p 0.02( 0.11%)d14.18( 93.31%) 117. (0.00365) RY ( 1) N 9 s( 0.00%)p 1.00( 95.85%)d 0.04( 4.15%) 0.0000 0.0000 0.0000 0.0000 0.0345 0.9784 0.0000 0.0000 0.0000 0.0000 0.0000 0.2036 0.0000 0.0000 0.0000 118. (0.00175) RY ( 2) N 9 s( 72.12%)p 0.36( 25.97%)d 0.03( 1.91%) 0.0000 0.0363 0.8381 0.1324 0.0000 0.0000 0.0000 0.0000 -0.0659 -0.5053 0.0000 0.0000 0.0000 0.0015 -0.1383 119. (0.00042) RY ( 3) N 9 s( 0.00%)p 1.00( 93.11%)d 0.07( 6.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0466 0.9638 0.0000 0.0000 0.0000 0.0000 0.2625 0.0000 0.0000 120. (0.00001) RY ( 4) N 9 s( 92.99%)p 0.04( 4.10%)d 0.03( 2.92%) 121. (0.00000) RY ( 5) N 9 s( 31.73%)p 1.85( 58.83%)d 0.30( 9.45%) 122. (0.00000) RY ( 6) N 9 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 123. (0.00000) RY ( 7) N 9 s( 0.00%)p 1.00( 4.67%)d20.40( 95.33%) 124. (0.00000) RY ( 8) N 9 s( 0.00%)p 1.00( 7.45%)d12.42( 92.55%) 125. (0.00000) RY ( 9) N 9 s( 0.98%)p10.54( 10.31%)d90.66( 88.71%) 126. (0.00000) RY (10) N 9 s( 1.82%)p 0.86( 1.57%)d53.00( 96.61%) 127. (0.00056) RY ( 1) H 10 s(100.00%) -0.0016 1.0000 128. (0.00053) RY ( 1) H 11 s(100.00%) -0.0017 1.0000 129. (0.00058) RY ( 1) H 12 s(100.00%) -0.0017 1.0000 130. (0.00053) RY ( 1) H 13 s(100.00%) -0.0017 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 9. LP ( 1) N 9 -- -- 0.0 0.0 -- -- -- -- 10. BD ( 1) C 1- C 2 119.3 270.0 120.4 270.0 1.1 -- -- -- 11. BD ( 1) C 1- C 6 0.9 90.0 2.2 90.0 1.2 179.5 90.0 1.4 12. BD ( 2) C 1- C 6 0.9 90.0 89.3 180.4 89.3 90.7 180.4 89.3 14. BD ( 1) C 2- C 3 60.7 270.0 -- -- -- 120.4 90.0 1.1 15. BD ( 2) C 2- C 3 60.7 270.0 89.2 180.4 89.2 89.8 179.2 89.4 17. BD ( 1) C 3- C 4 0.9 270.0 2.2 270.0 1.2 179.5 270.0 1.4 19. BD ( 1) C 4- C 5 62.0 90.0 59.8 90.0 2.2 114.2 270.0 3.8 20. BD ( 2) C 4- C 5 62.0 90.0 89.8 179.1 89.1 89.7 180.5 89.7 22. BD ( 1) C 5- C 6 118.0 90.0 114.2 90.0 3.8 59.8 270.0 2.2 26. BD ( 2) N 8- N 9 0.0 0.0 89.2 270.0 89.2 91.3 270.0 88.7 27. BD ( 3) N 8- N 9 0.0 0.0 89.2 180.0 89.2 91.3 180.0 88.7 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 9. LP ( 1) N 9 41. BD*( 1) C 5- N 8 10.77 0.94 0.090 9. LP ( 1) N 9 107. RY ( 1) N 8 9.96 1.49 0.109 10. BD ( 1) C 1- C 2 29. BD*( 1) C 1- C 6 1.19 1.17 0.033 10. BD ( 1) C 1- C 2 31. BD*( 1) C 1- H 13 1.02 1.10 0.030 10. BD ( 1) C 1- C 2 32. BD*( 1) C 2- C 3 0.99 1.16 0.030 10. BD ( 1) C 1- C 2 34. BD*( 1) C 2- H 12 0.84 1.10 0.027 10. BD ( 1) C 1- C 2 36. BD*( 1) C 3- H 11 1.66 1.10 0.038 10. BD ( 1) C 1- C 2 42. BD*( 1) C 6- H 7 2.01 1.07 0.041 10. BD ( 1) C 1- C 2 66. RY ( 1) C 3 0.89 1.86 0.036 10. BD ( 1) C 1- C 2 67. RY ( 2) C 3 1.03 1.32 0.033 10. BD ( 1) C 1- C 2 96. RY ( 1) C 6 0.81 1.80 0.034 10. BD ( 1) C 1- C 2 97. RY ( 2) C 6 1.04 1.34 0.033 11. BD ( 1) C 1- C 6 28. BD*( 1) C 1- C 2 1.22 1.17 0.034 11. BD ( 1) C 1- C 6 31. BD*( 1) C 1- H 13 0.96 1.11 0.029 11. BD ( 1) C 1- C 6 34. BD*( 1) C 2- H 12 1.47 1.11 0.036 11. BD ( 1) C 1- C 6 40. BD*( 1) C 5- C 6 1.39 1.12 0.035 11. BD ( 1) C 1- C 6 41. BD*( 1) C 5- N 8 4.07 1.00 0.057 11. BD ( 1) C 1- C 6 42. BD*( 1) C 6- H 7 1.28 1.09 0.033 11. BD ( 1) C 1- C 6 56. RY ( 1) C 2 1.06 1.89 0.040 11. BD ( 1) C 1- C 6 57. RY ( 2) C 2 0.86 1.35 0.030 11. BD ( 1) C 1- C 6 86. RY ( 1) C 5 1.31 1.80 0.043 11. BD ( 1) C 1- C 6 87. RY ( 2) C 5 0.78 1.90 0.034 12. BD ( 2) C 1- C 6 30. BD*( 2) C 1- C 6 0.65 0.29 0.012 12. BD ( 2) C 1- C 6 33. BD*( 2) C 2- C 3 21.32 0.29 0.071 12. BD ( 2) C 1- C 6 38. BD*( 2) C 4- C 5 19.88 0.25 0.063 12. BD ( 2) C 1- C 6 49. RY ( 4) C 1 0.69 1.30 0.027 12. BD ( 2) C 1- C 6 59. RY ( 4) C 2 1.45 1.00 0.034 12. BD ( 2) C 1- C 6 89. RY ( 4) C 5 0.55 2.15 0.031 13. BD ( 1) C 1- H 13 29. BD*( 1) C 1- C 6 0.52 1.06 0.021 13. BD ( 1) C 1- H 13 32. BD*( 1) C 2- C 3 3.16 1.04 0.051 13. BD ( 1) C 1- H 13 40. BD*( 1) C 5- C 6 3.49 0.99 0.053 13. BD ( 1) C 1- H 13 56. RY ( 1) C 2 0.94 1.76 0.036 13. BD ( 1) C 1- H 13 96. RY ( 1) C 6 0.84 1.69 0.034 14. BD ( 1) C 2- C 3 28. BD*( 1) C 1- C 2 0.99 1.16 0.030 14. BD ( 1) C 2- C 3 31. BD*( 1) C 1- H 13 1.66 1.10 0.038 14. BD ( 1) C 2- C 3 34. BD*( 1) C 2- H 12 0.84 1.10 0.027 14. BD ( 1) C 2- C 3 35. BD*( 1) C 3- C 4 1.19 1.17 0.033 14. BD ( 1) C 2- C 3 36. BD*( 1) C 3- H 11 1.02 1.10 0.030 14. BD ( 1) C 2- C 3 39. BD*( 1) C 4- H 10 2.01 1.07 0.041 14. BD ( 1) C 2- C 3 46. RY ( 1) C 1 0.89 1.86 0.036 14. BD ( 1) C 2- C 3 47. RY ( 2) C 1 1.03 1.32 0.033 14. BD ( 1) C 2- C 3 76. RY ( 1) C 4 0.81 1.80 0.034 14. BD ( 1) C 2- C 3 77. RY ( 2) C 4 1.04 1.34 0.033 15. BD ( 2) C 2- C 3 30. BD*( 2) C 1- C 6 18.30 0.27 0.063 15. BD ( 2) C 2- C 3 38. BD*( 2) C 4- C 5 32.87 0.24 0.079 15. BD ( 2) C 2- C 3 49. RY ( 4) C 1 1.64 1.29 0.041 15. BD ( 2) C 2- C 3 68. RY ( 3) C 3 0.69 1.97 0.033 15. BD ( 2) C 2- C 3 79. RY ( 4) C 4 1.90 1.64 0.050 16. BD ( 1) C 2- H 12 29. BD*( 1) C 1- C 6 3.40 1.06 0.054 16. BD ( 1) C 2- H 12 35. BD*( 1) C 3- C 4 3.40 1.06 0.054 16. BD ( 1) C 2- H 12 46. RY ( 1) C 1 0.91 1.75 0.036 16. BD ( 1) C 2- H 12 66. RY ( 1) C 3 0.91 1.75 0.036 17. BD ( 1) C 3- C 4 32. BD*( 1) C 2- C 3 1.22 1.17 0.034 17. BD ( 1) C 3- C 4 34. BD*( 1) C 2- H 12 1.47 1.11 0.036 17. BD ( 1) C 3- C 4 36. BD*( 1) C 3- H 11 0.96 1.11 0.029 17. BD ( 1) C 3- C 4 37. BD*( 1) C 4- C 5 1.39 1.12 0.035 17. BD ( 1) C 3- C 4 39. BD*( 1) C 4- H 10 1.28 1.09 0.033 17. BD ( 1) C 3- C 4 41. BD*( 1) C 5- N 8 4.07 1.00 0.057 17. BD ( 1) C 3- C 4 56. RY ( 1) C 2 1.06 1.89 0.040 17. BD ( 1) C 3- C 4 57. RY ( 2) C 2 0.86 1.35 0.030 17. BD ( 1) C 3- C 4 86. RY ( 1) C 5 1.31 1.80 0.043 17. BD ( 1) C 3- C 4 87. RY ( 2) C 5 0.78 1.90 0.034 18. BD ( 1) C 3- H 11 28. BD*( 1) C 1- C 2 3.16 1.04 0.051 18. BD ( 1) C 3- H 11 35. BD*( 1) C 3- C 4 0.52 1.06 0.021 18. BD ( 1) C 3- H 11 37. BD*( 1) C 4- C 5 3.49 0.99 0.053 18. BD ( 1) C 3- H 11 56. RY ( 1) C 2 0.94 1.76 0.036 18. BD ( 1) C 3- H 11 76. RY ( 1) C 4 0.84 1.69 0.034 19. BD ( 1) C 4- C 5 35. BD*( 1) C 3- C 4 1.03 1.21 0.032 19. BD ( 1) C 4- C 5 36. BD*( 1) C 3- H 11 1.76 1.14 0.040 19. BD ( 1) C 4- C 5 39. BD*( 1) C 4- H 10 0.74 1.11 0.026 19. BD ( 1) C 4- C 5 40. BD*( 1) C 5- C 6 3.00 1.14 0.052 19. BD ( 1) C 4- C 5 41. BD*( 1) C 5- N 8 0.91 1.02 0.027 19. BD ( 1) C 4- C 5 42. BD*( 1) C 6- H 7 1.27 1.11 0.034 19. BD ( 1) C 4- C 5 43. BD*( 1) N 8- N 9 3.03 1.40 0.058 19. BD ( 1) C 4- C 5 44. BD*( 2) N 8- N 9 3.51 0.59 0.041 19. BD ( 1) C 4- C 5 66. RY ( 1) C 3 1.45 1.90 0.047 19. BD ( 1) C 4- C 5 67. RY ( 2) C 3 0.93 1.36 0.032 19. BD ( 1) C 4- C 5 96. RY ( 1) C 6 0.56 1.84 0.029 19. BD ( 1) C 4- C 5 107. RY ( 1) N 8 0.61 1.57 0.028 19. BD ( 1) C 4- C 5 108. RY ( 2) N 8 1.88 1.60 0.049 20. BD ( 2) C 4- C 5 30. BD*( 2) C 1- C 6 18.91 0.31 0.069 20. BD ( 2) C 4- C 5 33. BD*( 2) C 2- C 3 13.30 0.32 0.058 20. BD ( 2) C 4- C 5 45. BD*( 3) N 8- N 9 37.44 0.24 0.084 20. BD ( 2) C 4- C 5 68. RY ( 3) C 3 0.76 2.01 0.035 20. BD ( 2) C 4- C 5 79. RY ( 4) C 4 0.51 1.68 0.026 20. BD ( 2) C 4- C 5 98. RY ( 3) C 6 1.78 1.46 0.045 20. BD ( 2) C 4- C 5 109. RY ( 3) N 8 1.32 2.35 0.050 20. BD ( 2) C 4- C 5 111. RY ( 5) N 8 1.12 1.00 0.030 21. BD ( 1) C 4- H 10 32. BD*( 1) C 2- C 3 2.92 1.07 0.050 21. BD ( 1) C 4- H 10 35. BD*( 1) C 3- C 4 0.82 1.09 0.027 21. BD ( 1) C 4- H 10 40. BD*( 1) C 5- C 6 3.82 1.02 0.056 21. BD ( 1) C 4- H 10 41. BD*( 1) C 5- N 8 1.08 0.90 0.028 21. BD ( 1) C 4- H 10 66. RY ( 1) C 3 1.09 1.78 0.039 21. BD ( 1) C 4- H 10 86. RY ( 1) C 5 1.02 1.70 0.037 22. BD ( 1) C 5- C 6 29. BD*( 1) C 1- C 6 1.03 1.21 0.032 22. BD ( 1) C 5- C 6 31. BD*( 1) C 1- H 13 1.76 1.14 0.040 22. BD ( 1) C 5- C 6 37. BD*( 1) C 4- C 5 3.00 1.14 0.052 22. BD ( 1) C 5- C 6 39. BD*( 1) C 4- H 10 1.27 1.11 0.034 22. BD ( 1) C 5- C 6 41. BD*( 1) C 5- N 8 0.91 1.02 0.027 22. BD ( 1) C 5- C 6 42. BD*( 1) C 6- H 7 0.74 1.11 0.026 22. BD ( 1) C 5- C 6 43. BD*( 1) N 8- N 9 3.03 1.40 0.058 22. BD ( 1) C 5- C 6 44. BD*( 2) N 8- N 9 3.51 0.59 0.041 22. BD ( 1) C 5- C 6 46. RY ( 1) C 1 1.45 1.90 0.047 22. BD ( 1) C 5- C 6 47. RY ( 2) C 1 0.93 1.36 0.032 22. BD ( 1) C 5- C 6 76. RY ( 1) C 4 0.56 1.84 0.029 22. BD ( 1) C 5- C 6 107. RY ( 1) N 8 0.61 1.57 0.028 22. BD ( 1) C 5- C 6 108. RY ( 2) N 8 1.88 1.60 0.049 23. BD ( 1) C 5- N 8 29. BD*( 1) C 1- C 6 0.92 1.43 0.032 23. BD ( 1) C 5- N 8 35. BD*( 1) C 3- C 4 0.92 1.43 0.032 23. BD ( 1) C 5- N 8 43. BD*( 1) N 8- N 9 1.81 1.63 0.048 23. BD ( 1) C 5- N 8 76. RY ( 1) C 4 0.82 2.06 0.037 23. BD ( 1) C 5- N 8 96. RY ( 1) C 6 0.82 2.06 0.037 23. BD ( 1) C 5- N 8 118. RY ( 2) N 9 1.97 2.29 0.060 24. BD ( 1) C 6- H 7 28. BD*( 1) C 1- C 2 2.92 1.07 0.050 24. BD ( 1) C 6- H 7 29. BD*( 1) C 1- C 6 0.82 1.09 0.027 24. BD ( 1) C 6- H 7 37. BD*( 1) C 4- C 5 3.82 1.02 0.056 24. BD ( 1) C 6- H 7 41. BD*( 1) C 5- N 8 1.08 0.90 0.028 24. BD ( 1) C 6- H 7 46. RY ( 1) C 1 1.09 1.78 0.039 24. BD ( 1) C 6- H 7 86. RY ( 1) C 5 1.02 1.70 0.037 25. BD ( 1) N 8- N 9 41. BD*( 1) C 5- N 8 2.77 1.50 0.058 26. BD ( 2) N 8- N 9 37. BD*( 1) C 4- C 5 2.54 1.04 0.046 26. BD ( 2) N 8- N 9 40. BD*( 1) C 5- C 6 2.54 1.04 0.046 26. BD ( 2) N 8- N 9 87. RY ( 2) C 5 1.92 1.81 0.053 27. BD ( 3) N 8- N 9 38. BD*( 2) C 4- C 5 6.32 0.51 0.051 27. BD ( 3) N 8- N 9 88. RY ( 3) C 5 1.98 1.28 0.045 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H5N2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.39161 2. CR ( 1) C 2 2.00000 -10.39929 3. CR ( 1) C 3 2.00000 -10.39161 4. CR ( 1) C 4 2.00000 -10.41777 5. CR ( 1) C 5 1.99999 -10.47903 6. CR ( 1) C 6 2.00000 -10.41777 7. CR ( 1) N 8 2.00000 -14.73509 8. CR ( 1) N 9 2.00000 -14.69746 9. LP ( 1) N 9 1.97570 -0.73663 41(v),107(v) 10. BD ( 1) C 1- C 2 1.98340 -0.78177 42(v),36(v),29(g),97(v) 67(v),31(g),32(g),66(v) 34(g),96(v) 11. BD ( 1) C 1- C 6 1.97569 -0.79483 41(v),34(v),40(g),86(v) 42(g),28(g),56(v),31(g) 57(v),87(v) 12. BD ( 2) C 1- C 6 1.63748 -0.44587 33(v),38(v),59(v),49(g) 30(g),89(v) 13. BD ( 1) C 1- H 13 1.97887 -0.66681 40(v),32(v),56(v),96(v) 29(g) 14. BD ( 1) C 2- C 3 1.98340 -0.78177 39(v),31(v),35(g),77(v) 47(v),36(g),28(g),46(v) 34(g),76(v) 15. BD ( 2) C 2- C 3 1.53941 -0.43062 38(v),30(v),79(v),49(v) 68(g) 16. BD ( 1) C 2- H 12 1.98210 -0.66754 29(v),35(v),46(v),66(v) 17. BD ( 1) C 3- C 4 1.97569 -0.79483 41(v),34(v),37(g),86(v) 39(g),32(g),56(v),36(g) 57(v),87(v) 18. BD ( 1) C 3- H 11 1.97887 -0.66681 37(v),28(v),56(v),76(v) 35(g) 19. BD ( 1) C 4- C 5 1.96173 -0.81933 44(v),43(v),40(g),108(v) 36(v),66(v),42(v),35(g) 67(v),41(g),39(g),107(v) 96(v) 20. BD ( 2) C 4- C 5 1.61821 -0.47128 45(v),30(v),33(v),98(v) 109(v),111(v),68(v),79(g) 21. BD ( 1) C 4- H 10 1.98075 -0.69526 40(v),32(v),66(v),41(v) 86(v),35(g) 22. BD ( 1) C 5- C 6 1.96173 -0.81933 44(v),43(v),37(g),108(v) 31(v),46(v),39(v),29(g) 47(v),41(g),42(g),107(v) 76(v) 23. BD ( 1) C 5- N 8 1.99164 -1.04437 118(v),43(g),29(v),35(v) 76(v),96(v) 24. BD ( 1) C 6- H 7 1.98075 -0.69526 37(v),28(v),46(v),41(v) 86(v),29(g) 25. BD ( 1) N 8- N 9 1.99781 -1.29357 41(g) 26. BD ( 2) N 8- N 9 1.99120 -0.71193 37(v),40(v),87(v) 27. BD ( 3) N 8- N 9 1.98335 -0.70946 38(v),88(v) ------ non-Lewis ---------------------------------- 28. BD*( 1) C 1- C 2 0.01314 0.37731 29. BD*( 1) C 1- C 6 0.01171 0.39054 30. BD*( 2) C 1- C 6 0.23796 -0.15900 31. BD*( 1) C 1- H 13 0.01072 0.31923 32. BD*( 1) C 2- C 3 0.01314 0.37731 33. BD*( 2) C 2- C 3 0.26413 -0.15309 34. BD*( 1) C 2- H 12 0.01008 0.31954 35. BD*( 1) C 3- C 4 0.01171 0.39054 36. BD*( 1) C 3- H 11 0.01072 0.31923 37. BD*( 1) C 4- C 5 0.02191 0.32488 38. BD*( 2) C 4- C 5 0.46704 -0.19504 39. BD*( 1) C 4- H 10 0.01003 0.29165 40. BD*( 1) C 5- C 6 0.02191 0.32488 41. BD*( 1) C 5- N 8 0.04120 0.20433 42. BD*( 1) C 6- H 7 0.01003 0.29165 43. BD*( 1) N 8- N 9 0.00836 0.58267 44. BD*( 2) N 8- N 9 0.04000 -0.22734 45. BD*( 3) N 8- N 9 0.23647 -0.23474 46. RY ( 1) C 1 0.00500 1.08218 47. RY ( 2) C 1 0.00237 0.54063 48. RY ( 3) C 1 0.00048 1.42427 49. RY ( 4) C 1 0.00027 0.85911 50. RY ( 5) C 1 0.00016 1.51914 51. RY ( 6) C 1 0.00007 1.47960 52. RY ( 7) C 1 0.00004 3.93521 53. RY ( 8) C 1 0.00000 1.99696 54. RY ( 9) C 1 0.00000 2.17776 55. RY (10) C 1 0.00000 1.50183 56. RY ( 1) C 2 0.00470 1.09245 57. RY ( 2) C 2 0.00213 0.55113 58. RY ( 3) C 2 0.00060 1.74178 59. RY ( 4) C 2 0.00021 0.55388 60. RY ( 5) C 2 0.00013 2.14089 61. RY ( 6) C 2 0.00008 1.04305 62. RY ( 7) C 2 0.00003 3.69202 63. RY ( 8) C 2 0.00000 1.99131 64. RY ( 9) C 2 0.00000 1.48241 65. RY (10) C 2 0.00000 2.20985 66. RY ( 1) C 3 0.00500 1.08218 67. RY ( 2) C 3 0.00237 0.54063 68. RY ( 3) C 3 0.00046 1.54107 69. RY ( 4) C 3 0.00028 0.74279 70. RY ( 5) C 3 0.00016 1.51914 71. RY ( 6) C 3 0.00007 1.47960 72. RY ( 7) C 3 0.00004 3.93521 73. RY ( 8) C 3 0.00000 1.99696 74. RY ( 9) C 3 0.00000 2.17776 75. RY (10) C 3 0.00000 1.50180 76. RY ( 1) C 4 0.00403 1.02034 77. RY ( 2) C 4 0.00219 0.55901 78. RY ( 3) C 4 0.00140 0.96753 79. RY ( 4) C 4 0.00030 1.20865 80. RY ( 5) C 4 0.00019 0.91605 81. RY ( 6) C 4 0.00010 2.09232 82. RY ( 7) C 4 0.00004 3.35506 83. RY ( 8) C 4 0.00002 2.51485 84. RY ( 9) C 4 0.00000 2.17644 85. RY (10) C 4 0.00000 1.55317 86. RY ( 1) C 5 0.00513 1.00830 87. RY ( 2) C 5 0.00295 1.10048 88. RY ( 3) C 5 0.00205 0.57196 89. RY ( 4) C 5 0.00110 1.70503 90. RY ( 5) C 5 0.00036 0.66286 91. RY ( 6) C 5 0.00034 1.63438 92. RY ( 7) C 5 0.00017 1.96131 93. RY ( 8) C 5 0.00013 3.86062 94. RY ( 9) C 5 0.00003 2.15316 95. RY (10) C 5 0.00000 2.16836 96. RY ( 1) C 6 0.00403 1.02034 97. RY ( 2) C 6 0.00219 0.55901 98. RY ( 3) C 6 0.00105 0.98667 99. RY ( 4) C 6 0.00032 1.19179 100. RY ( 5) C 6 0.00019 0.91605 101. RY ( 6) C 6 0.00010 2.09232 102. RY ( 7) C 6 0.00004 3.35506 103. RY ( 8) C 6 0.00002 2.51485 104. RY ( 9) C 6 0.00000 2.17644 105. RY (10) C 6 0.00000 1.55300 106. RY ( 1) H 7 0.00056 0.38480 107. RY ( 1) N 8 0.01098 0.74992 108. RY ( 2) N 8 0.00514 0.78388 109. RY ( 3) N 8 0.00323 1.88197 110. RY ( 4) N 8 0.00061 1.32499 111. RY ( 5) N 8 0.00017 0.52906 112. RY ( 6) N 8 0.00003 1.41784 113. RY ( 7) N 8 0.00003 3.51017 114. RY ( 8) N 8 0.00002 1.82101 115. RY ( 9) N 8 0.00001 2.09300 116. RY (10) N 8 0.00000 2.18200 117. RY ( 1) N 9 0.00365 0.51253 118. RY ( 2) N 9 0.00175 1.24529 119. RY ( 3) N 9 0.00042 0.53725 120. RY ( 4) N 9 0.00001 2.38672 121. RY ( 5) N 9 0.00000 1.16822 122. RY ( 6) N 9 0.00000 1.46833 123. RY ( 7) N 9 0.00000 1.79827 124. RY ( 8) N 9 0.00000 1.82812 125. RY ( 9) N 9 0.00000 1.59493 126. RY (10) N 9 0.00000 2.05173 127. RY ( 1) H 10 0.00056 0.38480 128. RY ( 1) H 11 0.00053 0.41229 129. RY ( 1) H 12 0.00058 0.41377 130. RY ( 1) H 13 0.00053 0.41229 ------------------------------- Total Lewis 52.47776 ( 97.1810%) Valence non-Lewis 1.44028 ( 2.6672%) Rydberg non-Lewis 0.08196 ( 0.1518%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 9 1 END BOND S 1 2 D 1 6 S 1 13 D 2 3 S 2 12 S 3 4 S 3 11 D 4 5 S 4 10 S 5 6 S 5 8 S 6 7 T 8 9 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C2v symmetry, 4 symmetry operator(s), 2 unique atom permutation(s) 6 initial TOPO matrices: NLS = 1; NBI = 5; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.07743377 2 6 -2 94 0 3.000 1.481 2 32/80 0.07466508 31 122 0 0 0 0.204 0.085 QPNRT(32/80): D(0)=0.10824612; D(w)=0.07466508; dbmax=0.204; dbrms=0.085 Timing(sec): search=1.30; Gram matrix=0.11; minimize=0.01; other=0.14 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 2 0 0 0 1 0 0 0 0 0 0 1 2. C 2 0 1 0 0 0 0 0 0 0 0 1 0 3. C 0 1 0 2 0 0 0 0 0 0 1 0 0 4. C 0 0 2 0 1 0 0 0 0 1 0 0 0 5. C 0 0 0 1 0 2 0 1 0 0 0 0 0 6. C 1 0 0 0 2 0 1 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 8. N 0 0 0 0 1 0 0 0 3 0 0 0 0 9. N 0 0 0 0 0 0 0 3 1 0 0 0 0 10. H 0 0 0 1 0 0 0 0 0 0 0 0 0 11. H 0 0 1 0 0 0 0 0 0 0 0 0 0 12. H 0 1 0 0 0 0 0 0 0 0 0 0 0 13. H 1 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 30.41 2 30.41 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6) 3 6.16 ( C 5- C 6), C 5- N 8, ( N 8- N 9), N 9 4 6.16 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 5- C 6), C 5- N 8, ( N 8- N 9), N 9 5 3.30 ( C 5- C 6), C 5- N 8, ( N 8- N 9), C 6 6 3.30 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 5- C 6), C 5- N 8, ( N 8- N 9), C 4 7 1.25 ( C 1- C 2), C 1- C 6, C 1- C 6, ( C 1- H 13), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), H 13 8 1.25 C 3- C 4, ( C 3- H 11), ( C 4- C 5), H 11 9 1.23 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 10), ( C 5- C 6), ( C 5- C 6), C 6 10 1.23 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 11 1.13 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- N 8), N 8 12 1.13 ( C 1- C 6), C 5- C 6, ( C 5- N 8), N 8 13 1.03 ( C 1- C 2), C 1- C 6, C 1- C 6, ( C 1- H 13), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 5 14 1.03 C 3- C 4, ( C 3- H 11), ( C 4- C 5), C 5 15 1.02 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 12), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), H 12 16 1.02 C 1- C 2, ( C 1- C 6), ( C 2- H 12), H 12 17 0.96 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 11), C 4- C 5, ( C 5- C 6), C 1 18 0.96 C 1- C 2, ( C 1- H 13), ( C 2- C 3), C 3 19 0.88 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- H 7), C 2 20 0.88 ( C 2- C 3), C 3- C 4, ( C 4- H 10), C 2 21 0.67 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- N 8), ( N 8- N 9), C 5, N 8 22 0.67 ( C 5- N 8), ( N 8- N 9), C 5, N 8 23 0.66 ( C 2- C 3), C 3- C 4, ( C 4- H 10), H 10 24 0.66 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- H 7), H 7 25 0.58 ( C 4- C 5), C 5- C 6, ( C 6- H 7), H 7 26 0.58 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- H 10), ( C 5- C 6), ( C 5- C 6), H 10 27 0.45 C 1- C 2, ( C 1- C 6), ( C 2- H 12), C 6 28 0.45 ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 2- H 12), ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 4 29 0.20 C 1- C 2, ( C 1- H 13), ( C 2- C 3), H 13 30 0.20 ( C 1- C 2), ( C 1- C 2), C 1- C 6, C 2- C 3, C 2- C 3, ( C 3- C 4), ( C 3- H 11), C 4- C 5, ( C 5- C 6), H 11 others 0.15 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0096 1.4993 0.0000 0.0000 0.0000 1.5123 0.0000 0.0000 0.0000 c --- 1.4342 0.0000 0.0000 0.0000 1.4496 0.0000 0.0000 0.0000 i --- 0.0651 0.0000 0.0000 0.0000 0.0627 0.0000 0.0000 0.0000 2. C t 1.4993 0.0177 1.4993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4342 --- 1.4342 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0651 --- 0.0651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.4993 0.0096 1.5123 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4342 --- 1.4496 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0651 --- 0.0627 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.5123 0.0498 1.3938 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4496 --- 1.2296 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0627 --- 0.1642 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.3938 0.0340 1.3938 0.0000 1.1518 0.0000 c 0.0000 0.0000 0.0000 1.2296 --- 1.2296 0.0000 0.8461 0.0000 i 0.0000 0.0000 0.0000 0.1642 --- 0.1642 0.0000 0.3057 0.0000 6. C t 1.5123 0.0000 0.0000 0.0000 1.3938 0.0498 0.9665 0.0000 0.0000 c 1.4496 0.0000 0.0000 0.0000 1.2296 --- 0.6889 0.0000 0.0000 i 0.0627 0.0000 0.0000 0.0000 0.1642 --- 0.2776 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9665 0.0124 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6889 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2776 --- 0.0000 0.0000 8. N t 0.0000 0.0000 0.0000 0.0000 1.1518 0.0000 0.0000 0.0374 2.7960 c 0.0000 0.0000 0.0000 0.0000 0.8461 0.0000 0.0000 --- 2.3836 i 0.0000 0.0000 0.0000 0.0000 0.3057 0.0000 0.0000 --- 0.4123 9. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.7960 1.1246 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.3836 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4123 --- 10. H t 0.0000 0.0000 0.0000 0.9665 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6889 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2776 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.9656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2754 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 ---- ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.9656 c 0.0000 0.0000 0.0000 0.6874 i 0.0000 0.0000 0.0000 0.2781 2. C t 0.0000 0.0000 0.9706 0.0000 c 0.0000 0.0000 0.6952 0.0000 i 0.0000 0.0000 0.2754 0.0000 3. C t 0.0000 0.9656 0.0000 0.0000 c 0.0000 0.6874 0.0000 0.0000 i 0.0000 0.2781 0.0000 0.0000 4. C t 0.9665 0.0000 0.0000 0.0000 c 0.6889 0.0000 0.0000 0.0000 i 0.2776 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 8. N t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 9. N t 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 10. H t 0.0124 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 11. H t 0.0000 0.0145 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 12. H t 0.0000 0.0000 0.0204 0.0000 c 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 --- 0.0000 13. H t 0.0000 0.0000 0.0000 0.0145 c 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9771 3.5712 0.4059 7.9735 2. C 3.9692 3.5637 0.4056 7.9738 3. C 3.9771 3.5712 0.4059 7.9735 4. C 3.8726 3.3681 0.5046 7.8449 5. C 3.9394 3.3053 0.6341 7.9468 6. C 3.8726 3.3681 0.5046 7.8449 7. H 0.9665 0.6889 0.2776 1.9578 8. N 3.9477 3.2297 0.7180 7.9703 9. N 2.7960 2.3836 0.4123 7.8412 10. H 0.9665 0.6889 0.2776 1.9578 11. H 0.9656 0.6874 0.2781 1.9601 12. H 0.9706 0.6952 0.2754 1.9821 13. H 0.9656 0.6874 0.2781 1.9601 $NRTSTR STR ! Wgt=30.41%; rhoNL=1.52224; D(0)=0.10825 LONE 9 1 END BOND D 1 2 S 1 6 S 1 13 S 2 3 S 2 12 D 3 4 S 3 11 S 4 5 S 4 10 D 5 6 S 5 8 S 6 7 T 8 9 END END STR ! Wgt=30.41%; rhoNL=1.52224; D(0)=0.10825 LONE 9 1 END BOND S 1 2 D 1 6 S 1 13 D 2 3 S 2 12 S 3 4 S 3 11 D 4 5 S 4 10 S 5 6 S 5 8 S 6 7 T 8 9 END END STR ! Wgt=6.16%; rhoNL=2.52414; D(0)=0.13937 LONE 9 2 END BOND D 1 2 S 1 6 S 1 13 S 2 3 S 2 12 D 3 4 S 3 11 S 4 5 S 4 10 S 5 6 D 5 8 S 6 7 D 8 9 END END STR ! Wgt=6.16%; rhoNL=2.52414; D(0)=0.13937 LONE 9 2 END BOND S 1 2 D 1 6 S 1 13 D 2 3 S 2 12 S 3 4 S 3 11 S 4 5 S 4 10 S 5 6 D 5 8 S 6 7 D 8 9 END END STR ! Wgt=3.30%; rhoNL=2.59833; D(0)=0.14140 LONE 6 1 9 1 END BOND D 1 2 S 1 6 S 1 13 S 2 3 S 2 12 D 3 4 S 3 11 S 4 5 S 4 10 S 5 6 D 5 8 S 6 7 D 8 9 END END STR ! Wgt=3.30%; rhoNL=2.59833; D(0)=0.14140 LONE 4 1 9 1 END BOND S 1 2 D 1 6 S 1 13 D 2 3 S 2 12 S 3 4 S 3 11 S 4 5 S 4 10 S 5 6 D 5 8 S 6 7 D 8 9 END END STR ! Wgt=1.25%; rhoNL=3.45005; D(0)=0.16293 LONE 9 1 13 1 END BOND S 1 2 T 1 6 D 2 3 S 2 12 S 3 4 S 3 11 D 4 5 S 4 10 S 5 8 S 6 7 T 8 9 END END STR ! Wgt=1.25%; rhoNL=3.45005; D(0)=0.16293 LONE 9 1 11 1 END BOND D 1 2 S 1 6 S 1 13 S 2 3 S 2 12 T 3 4 S 4 10 D 5 6 S 5 8 S 6 7 T 8 9 END END STR ! Wgt=1.23%; rhoNL=3.23593; D(0)=0.15780 LONE 6 1 9 1 END BOND S 1 2 D 1 6 S 1 13 D 2 3 S 2 12 S 3 4 S 3 11 T 4 5 S 5 8 S 6 7 T 8 9 END END STR ! Wgt=1.23%; rhoNL=3.23593; D(0)=0.15780 LONE 4 1 9 1 END BOND D 1 2 S 1 6 S 1 13 S 2 3 S 2 12 D 3 4 S 3 11 S 4 10 T 5 6 S 5 8 T 8 9 END END STR ! Wgt=1.13%; rhoNL=3.14736; D(0)=0.15562 LONE 8 1 9 1 END BOND S 1 2 D 1 6 S 1 13 D 2 3 S 2 12 S 3 11 T 4 5 S 4 10 S 5 6 S 6 7 T 8 9 END END STR ! Wgt=1.13%; rhoNL=3.14736; D(0)=0.15562 LONE 8 1 9 1 END BOND D 1 2 S 1 13 S 2 3 S 2 12 D 3 4 S 3 11 S 4 5 S 4 10 T 5 6 S 6 7 T 8 9 END END STR ! Wgt=1.03%; rhoNL=3.12798; D(0)=0.15514 LONE 5 1 9 1 END BOND S 1 2 T 1 6 D 2 3 S 2 12 S 3 4 S 3 11 D 4 5 S 4 10 S 5 8 S 6 7 T 8 9 END END STR ! Wgt=1.03%; rhoNL=3.12798; D(0)=0.15514 LONE 5 1 9 1 END BOND D 1 2 S 1 6 S 1 13 S 2 3 S 2 12 T 3 4 S 4 10 D 5 6 S 5 8 S 6 7 T 8 9 END END STR ! Wgt=1.02%; rhoNL=3.46634; D(0)=0.16332 LONE 9 1 12 1 END BOND S 1 2 D 1 6 S 1 13 T 2 3 S 3 11 D 4 5 S 4 10 S 5 6 S 5 8 S 6 7 T 8 9 END END STR ! Wgt=1.02%; rhoNL=3.46634; D(0)=0.16332 LONE 9 1 12 1 END BOND T 1 2 S 1 13 S 2 3 D 3 4 S 3 11 S 4 5 S 4 10 D 5 6 S 5 8 S 6 7 T 8 9 END END $END NBO analysis completed in 2.10 CPU seconds (3 wall seconds) Maximum scratch memory used by NBO was 52377604 words (399.61 MB) Maximum scratch memory used by G16NBO was 34538 words (0.26 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556556/Gau-3510.EUF" Read unf file /scratch/webmo-13362/556556/Gau-3510.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C6H5N2(+1) phenyl diazonium NAtoms= 13 NBasis= 130 NBsUse= 130 ICharg= 1 Multip= 1 NE= 54 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 13 LenBuf= 4000 NRI=1 N= 13 Recovered energy= -340.847189821 dipole= 0.000000000000 0.000000000000 0.200994153186 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\SP\RB3LYP\6-31G(d)\C6H5N2(1+)\BESSELMAN\30-Dec-20 20\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C6H5N2(+1) phenyl diazonium\\1,1\C\C,1,1.402879244\C,2,1.402879244 ,1,121.4521169\C,3,1.386436498,2,120.2212577,1,0.,0\C,4,1.411272215,3, 117.0039932,2,0.,0\C,5,1.411272215,4,124.0973813,3,0.,0\H,6,1.08461819 ,5,120.9099669,4,180.,0\N,5,1.374833,4,117.9513094,3,180.,0\N,8,1.1154 54,4,148.5249658,3,180.,0\H,4,1.08461819,3,122.0860399,2,180.,0\H,3,1. 084791209,2,120.2851426,1,180.,0\H,2,1.085755,1,119.2739415,6,180.,0\H ,1,1.084791209,2,120.2851426,3,180.,0\\Version=ES64L-G16RevC.01\State= 1-A1\HF=-340.8471898\RMSD=5.330e-09\Dipole=0.1753255,0.,-0.0982833\Qua drupole=6.1824264,-9.0495819,2.8671554,0.,-2.7100966,0.\PG=C02V [C2(H1 C1C1N1N1),SGV(C4H4)]\\@ The archive entry for this job was punched. DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 13.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 30 16:45:02 2020.