Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350778/Gau-13795.inp" -scrdir="/scratch/webmo-13362/350778/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13796. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-Mar-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; --------------------------- 4-aminopyridine + H (ringN) --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 N 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.35713 B2 1.35713 B3 1.37244 B4 1.41872 B5 1.37244 B6 1.08553 B7 1.33974 B8 1.01267 B9 1.01267 B10 1.08553 B11 1.08435 B12 1.01805 B13 1.08435 A1 121.85198 A2 120.22206 A3 120.04415 A4 120.22206 A5 119.02924 A6 121.1922 A7 121.60477 A8 121.60477 A9 120.92661 A10 122.97913 A11 119.07401 A12 116.79881 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 0. D8 180. D9 180. D10 180. D11 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.357129 3 6 0 1.152765 0.000000 2.073322 4 6 0 2.365387 0.000000 1.430568 5 6 0 2.417824 0.000000 0.012822 6 6 0 1.185897 0.000000 -0.690820 7 1 0 1.163300 0.000000 -1.776115 8 7 0 3.588747 0.000000 -0.638210 9 1 0 4.471686 0.000000 -0.142298 10 1 0 3.633462 0.000000 -1.649897 11 1 0 3.275327 0.000000 2.022502 12 1 0 1.057255 0.000000 3.153458 13 1 0 -0.889765 0.000000 1.851837 14 1 0 -0.967886 0.000000 -0.488889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.357129 0.000000 3 C 2.372242 1.357129 0.000000 4 C 2.764341 2.366527 1.372438 0.000000 5 C 2.417858 2.766412 2.417858 1.418716 0.000000 6 C 1.372438 2.366527 2.764341 2.427238 1.418716 7 H 2.123170 3.342228 3.849452 3.424592 2.184977 8 N 3.645054 4.106152 3.645054 2.403426 1.339740 9 H 4.473949 4.716382 3.990515 2.628765 2.059711 10 H 3.990515 4.716382 4.473949 3.331258 2.059711 11 H 3.849452 3.342228 2.123170 1.085530 2.184977 12 H 3.325972 2.084367 1.084350 2.163229 3.422681 13 H 2.054503 1.018046 2.054503 3.282298 3.784458 14 H 1.084350 2.084367 3.325972 3.846430 3.422681 6 7 8 9 10 6 C 0.000000 7 H 1.085530 0.000000 8 N 2.403426 2.679108 0.000000 9 H 3.331258 3.689821 1.012675 0.000000 10 H 2.628765 2.473385 1.012675 1.724956 0.000000 11 H 3.424592 4.346280 2.679108 2.473385 3.689821 12 H 3.846430 4.930714 4.559079 4.745561 5.450602 13 H 3.282298 4.168586 5.124198 5.720291 5.720291 14 H 2.163229 2.489760 4.559079 5.450602 4.745561 11 12 13 14 11 H 0.000000 12 H 2.489760 0.000000 13 H 4.168586 2.342030 0.000000 14 H 4.930714 4.167480 2.342030 0.000000 Stoichiometry C5H7N2(1+) Framework group C2V[C2(HNCN),SGV(C4H6)] Deg. of freedom 13 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 1.186121 -1.126234 2 7 0 0.000000 0.000000 -1.785716 3 6 0 0.000000 -1.186121 -1.126234 4 6 0 0.000000 -1.213619 0.245928 5 6 0 0.000000 0.000000 0.980696 6 6 0 0.000000 1.213619 0.245928 7 1 0 0.000000 2.173140 0.753565 8 7 0 0.000000 0.000000 2.320436 9 1 0 0.000000 -0.862478 2.851135 10 1 0 0.000000 0.862478 2.851135 11 1 0 0.000000 -2.173140 0.753565 12 1 0 0.000000 -2.083740 -1.734589 13 1 0 0.000000 0.000000 -2.803762 14 1 0 0.000000 2.083740 -1.734589 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6858037 2.5917722 1.7802685 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 0.4173511460D+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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 37 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.5671343722 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 119 RedAO= T EigKep= 8.28D-04 NBF= 54 11 17 37 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 54 11 17 37 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (B1) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=32487587. 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. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. SCF Done: E(RHF) = -302.122850521 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0028 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 112 NOA= 18 NOB= 18 NVA= 94 NVB= 94 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 1 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 2: I= 2 to 2 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 3: I= 3 to 3 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 4: I= 4 to 4 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 5: I= 5 to 5 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 6: I= 6 to 6 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 7: I= 7 to 7 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 8: I= 8 to 8 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 9: I= 9 to 10 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 10: I= 11 to 12 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 11: I= 13 to 15 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 12: I= 16 to 18 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4358515405D-01 E2= -0.1248665763D+00 alpha-beta T2 = 0.2341255589D+00 E2= -0.6920308701D+00 beta-beta T2 = 0.4358515405D-01 E2= -0.1248665763D+00 ANorm= 0.1149476345D+01 E2 = -0.9417640227D+00 EUMP2 = -0.30306461454409D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.83107 -15.76756 -11.50777 -11.49325 -11.49322 Alpha occ. eigenvalues -- -11.42081 -11.42081 -1.50090 -1.42538 -1.25327 Alpha occ. eigenvalues -- -1.24116 -1.06794 -1.05971 -0.95887 -0.91225 Alpha occ. eigenvalues -- -0.90289 -0.82487 -0.82432 -0.79368 -0.77327 Alpha occ. eigenvalues -- -0.75135 -0.70680 -0.69006 -0.54896 -0.51483 Alpha virt. eigenvalues -- -0.06946 -0.04454 0.03596 0.06867 0.09913 Alpha virt. eigenvalues -- 0.11029 0.14183 0.15425 0.16047 0.17691 Alpha virt. eigenvalues -- 0.22138 0.28989 0.30788 0.31257 0.37182 Alpha virt. eigenvalues -- 0.45877 0.46829 0.54242 0.55364 0.56425 Alpha virt. eigenvalues -- 0.59753 0.61725 0.62590 0.64306 0.64746 Alpha virt. eigenvalues -- 0.65031 0.71438 0.73336 0.75989 0.76641 Alpha virt. eigenvalues -- 0.83422 0.88389 0.89812 0.90092 0.93484 Alpha virt. eigenvalues -- 0.93846 0.97902 0.98902 0.99480 0.99998 Alpha virt. eigenvalues -- 1.06962 1.08726 1.09723 1.17747 1.20408 Alpha virt. eigenvalues -- 1.25784 1.27957 1.28658 1.39442 1.47978 Alpha virt. eigenvalues -- 1.49164 1.50754 1.52549 1.55931 1.57714 Alpha virt. eigenvalues -- 1.57994 1.68391 1.76817 1.78623 1.87529 Alpha virt. eigenvalues -- 1.89888 2.04289 2.06665 2.07036 2.12451 Alpha virt. eigenvalues -- 2.18801 2.19335 2.26385 2.28132 2.29782 Alpha virt. eigenvalues -- 2.37163 2.40427 2.42280 2.44285 2.53445 Alpha virt. eigenvalues -- 2.61940 2.65002 2.75603 2.75851 2.81219 Alpha virt. eigenvalues -- 2.83109 2.89414 2.92762 3.00734 3.01771 Alpha virt. eigenvalues -- 3.30850 3.59975 4.07758 4.25052 4.33243 Alpha virt. eigenvalues -- 4.34440 4.48780 4.53557 4.86243 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -15.83107 -15.76756 -11.50777 -11.49325 -11.49322 1 1 C 1S 0.00002 -0.00001 0.00015 0.70406 0.70399 2 2S 0.00014 -0.00002 -0.00012 0.01942 0.01879 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00020 0.00002 0.00005 -0.00081 -0.00080 5 2PZ -0.00011 -0.00003 -0.00008 -0.00020 -0.00034 6 3S 0.00332 -0.00067 -0.00253 -0.00799 -0.00326 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00199 0.00015 0.00100 0.00065 -0.00268 9 3PZ 0.00084 -0.00018 -0.00073 -0.00293 0.00128 10 4XX -0.00008 -0.00002 -0.00005 -0.00165 -0.00184 11 4YY -0.00008 -0.00001 0.00002 -0.00110 -0.00080 12 4ZZ -0.00008 -0.00001 0.00008 -0.00106 -0.00093 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00007 0.00001 -0.00002 0.00015 0.00020 16 2 N 1S 0.99499 -0.00002 -0.00005 0.00000 -0.00036 17 2S 0.02542 -0.00004 -0.00020 0.00000 0.00072 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00006 0.00000 20 2PZ 0.00025 -0.00002 -0.00005 0.00000 0.00007 21 3S -0.00486 0.00038 0.00200 0.00000 -0.00236 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00180 0.00000 24 3PZ -0.00182 0.00017 0.00074 0.00000 -0.00305 25 4XX -0.00337 -0.00003 -0.00012 0.00000 0.00032 26 4YY -0.00332 -0.00001 -0.00007 0.00000 -0.00100 27 4ZZ -0.00337 -0.00003 -0.00011 0.00000 -0.00032 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00041 0.00000 31 3 C 1S 0.00002 -0.00001 0.00015 -0.70406 0.70399 32 2S 0.00014 -0.00002 -0.00012 -0.01942 0.01879 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00020 -0.00002 -0.00005 -0.00081 0.00080 35 2PZ -0.00011 -0.00003 -0.00008 0.00020 -0.00034 36 3S 0.00332 -0.00067 -0.00253 0.00799 -0.00326 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00199 -0.00015 -0.00100 0.00065 0.00268 39 3PZ 0.00084 -0.00018 -0.00073 0.00293 0.00128 40 4XX -0.00008 -0.00002 -0.00005 0.00165 -0.00184 41 4YY -0.00008 -0.00001 0.00002 0.00110 -0.00080 42 4ZZ -0.00008 -0.00001 0.00008 0.00106 -0.00093 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00007 -0.00001 0.00002 0.00015 -0.00020 46 4 C 1S 0.00004 -0.00001 0.00564 -0.00641 0.00631 47 2S 0.00018 -0.00007 -0.00013 0.00003 0.00029 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00001 0.00000 -0.00014 -0.00001 -0.00001 50 2PZ 0.00003 0.00000 0.00002 -0.00006 0.00017 51 3S -0.00305 0.00106 0.00744 -0.00445 -0.00200 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00191 0.00087 0.00415 -0.00013 -0.00268 54 3PZ 0.00094 -0.00067 -0.00088 0.00226 0.00046 55 4XX 0.00005 -0.00004 -0.00021 0.00007 0.00000 56 4YY 0.00001 0.00006 -0.00038 0.00023 -0.00024 57 4ZZ 0.00001 -0.00004 -0.00041 0.00020 -0.00029 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00002 -0.00003 -0.00014 0.00004 -0.00001 61 5 C 1S -0.00003 0.00005 0.99577 0.00000 -0.00036 62 2S -0.00016 0.00031 0.02717 0.00000 -0.00046 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 65 2PZ 0.00001 0.00009 0.00037 0.00000 0.00003 66 3S 0.00283 0.00081 -0.01417 0.00000 0.00346 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.00021 0.00000 69 3PZ -0.00212 0.00292 0.00713 0.00000 -0.00362 70 4XX -0.00006 -0.00003 -0.00231 0.00000 -0.00009 71 4YY 0.00000 -0.00008 -0.00144 0.00000 0.00012 72 4ZZ -0.00004 -0.00014 -0.00093 0.00000 0.00010 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00010 0.00000 76 6 C 1S 0.00004 -0.00001 0.00564 0.00641 0.00631 77 2S 0.00018 -0.00007 -0.00013 -0.00003 0.00029 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY -0.00001 0.00000 0.00014 -0.00001 0.00001 80 2PZ 0.00003 0.00000 0.00002 0.00006 0.00017 81 3S -0.00305 0.00106 0.00744 0.00445 -0.00200 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY 0.00191 -0.00087 -0.00415 -0.00013 0.00268 84 3PZ 0.00094 -0.00067 -0.00088 -0.00226 0.00046 85 4XX 0.00005 -0.00004 -0.00021 -0.00007 0.00000 86 4YY 0.00001 0.00006 -0.00038 -0.00023 -0.00024 87 4ZZ 0.00001 -0.00004 -0.00041 -0.00020 -0.00029 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00002 0.00003 0.00014 0.00004 0.00001 91 7 H 1S -0.00008 0.00004 0.00005 -0.00006 -0.00014 92 2S -0.00055 0.00036 0.00104 0.00008 -0.00087 93 8 N 1S 0.00000 0.99491 -0.00028 0.00000 -0.00003 94 2S -0.00005 0.02533 0.00044 0.00000 -0.00014 95 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PY 0.00000 0.00000 0.00000 -0.00002 0.00000 97 2PZ 0.00000 -0.00028 0.00011 0.00000 0.00002 98 3S 0.00079 -0.00334 -0.00233 0.00000 0.00183 99 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PY 0.00000 0.00000 0.00000 0.00023 0.00000 101 3PZ -0.00026 0.00120 0.00186 0.00000 -0.00072 102 4XX -0.00002 -0.00347 0.00020 0.00000 -0.00006 103 4YY -0.00002 -0.00353 -0.00004 0.00000 -0.00005 104 4ZZ -0.00001 -0.00354 -0.00073 0.00000 -0.00005 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 108 9 H 1S -0.00001 0.00029 0.00007 0.00005 -0.00003 109 2S 0.00003 0.00019 -0.00034 -0.00001 0.00012 110 10 H 1S -0.00001 0.00029 0.00007 -0.00005 -0.00003 111 2S 0.00003 0.00019 -0.00034 0.00001 0.00012 112 11 H 1S -0.00008 0.00004 0.00005 0.00006 -0.00014 113 2S -0.00055 0.00036 0.00104 -0.00008 -0.00087 114 12 H 1S 0.00002 0.00000 -0.00003 0.00024 0.00003 115 2S 0.00053 0.00000 -0.00012 -0.00049 0.00237 116 13 H 1S 0.00017 0.00001 0.00003 0.00000 -0.00028 117 2S -0.00001 0.00002 0.00006 0.00000 -0.00077 118 14 H 1S 0.00002 0.00000 -0.00003 -0.00024 0.00003 119 2S 0.00053 0.00000 -0.00012 0.00049 0.00237 6 7 8 9 10 (B2)--O (A1)--O (A1)--O (A1)--O (A1)--O Eigenvalues -- -11.42081 -11.42081 -1.50090 -1.42538 -1.25327 1 1 C 1S 0.00681 -0.00668 -0.08446 0.00961 -0.03437 2 2S 0.00030 -0.00042 0.16678 -0.01829 0.06845 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00001 0.00001 -0.09323 0.01966 0.03127 5 2PZ 0.00013 -0.00018 -0.02944 0.02814 0.11554 6 3S 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-0.00159 27 4ZZ 0.00000 0.00033 0.01407 -0.00334 -0.00724 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00007 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00681 -0.00668 -0.08446 0.00961 -0.03437 32 2S -0.00030 -0.00042 0.16678 -0.01829 0.06845 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00001 -0.00001 0.09323 -0.01966 -0.03127 35 2PZ -0.00013 -0.00018 -0.02944 0.02814 0.11554 36 3S 0.00352 0.00622 0.01239 0.01667 0.05543 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00074 0.00221 -0.03892 0.00446 0.00138 39 3PZ 0.00110 0.00238 -0.01788 0.00984 0.01475 40 4XX -0.00004 -0.00011 -0.00989 0.00164 -0.00233 41 4YY -0.00019 -0.00016 0.01395 -0.00410 -0.00641 42 4ZZ -0.00033 -0.00032 0.00183 0.00168 0.00875 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00004 0.00005 -0.00972 0.00340 0.00862 46 4 C 1S 0.70397 0.70398 -0.03583 -0.03393 -0.10479 47 2S 0.01996 0.01992 0.06289 0.06638 0.19959 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00042 0.00039 0.02161 0.03359 0.05497 50 2PZ -0.00018 -0.00017 -0.02816 0.03219 -0.02068 51 3S -0.00936 -0.01300 0.08698 0.00927 0.13299 52 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 3PY -0.00164 -0.00326 0.03776 -0.01416 -0.00423 54 3PZ 0.00062 0.00172 -0.01712 0.02412 0.00173 55 4XX -0.00168 -0.00166 -0.00405 -0.00280 -0.00851 56 4YY -0.00139 -0.00119 0.00113 0.00547 0.00927 57 4ZZ -0.00118 -0.00111 0.00583 0.00197 0.00538 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00007 0.00011 -0.00070 0.00537 0.00160 61 5 C 1S 0.00000 -0.00874 -0.03332 -0.11729 -0.07788 62 2S 0.00000 -0.00046 0.07003 0.23523 0.15751 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00020 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00012 -0.01108 0.10811 -0.15813 66 3S 0.00000 0.00946 -0.03231 0.08355 0.11770 67 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 68 3PY -0.00212 0.00000 0.00000 0.00000 0.00000 69 3PZ 0.00000 -0.00386 0.01882 -0.06326 -0.05071 70 4XX 0.00000 -0.00022 -0.00326 -0.01369 -0.00678 71 4YY 0.00000 -0.00082 0.00143 -0.00319 0.01642 72 4ZZ 0.00000 -0.00057 0.00370 0.01913 -0.00628 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00019 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.70397 0.70398 -0.03583 -0.03393 -0.10479 77 2S -0.01996 0.01992 0.06289 0.06638 0.19959 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00042 -0.00039 -0.02161 -0.03359 -0.05497 80 2PZ 0.00018 -0.00017 -0.02816 0.03219 -0.02068 81 3S 0.00936 -0.01300 0.08698 0.00927 0.13299 82 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PY -0.00164 0.00326 -0.03776 0.01416 0.00423 84 3PZ -0.00062 0.00172 -0.01712 0.02412 0.00173 85 4XX 0.00168 -0.00166 -0.00405 -0.00280 -0.00851 86 4YY 0.00139 -0.00119 0.00113 0.00547 0.00927 87 4ZZ 0.00118 -0.00111 0.00583 0.00197 0.00538 88 4XY 0.00000 0.00000 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0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.03895 0.00000 0.06285 0.02007 -0.00053 92 2S 0.02089 0.00000 0.03703 0.01168 -0.00036 93 8 N 1S 0.00008 0.00000 0.00004 -0.00003 0.00000 94 2S -0.00131 0.00000 -0.00038 -0.00003 0.00000 95 2PX 0.00000 -0.00210 0.00000 0.00000 0.00000 96 2PY -0.00026 0.00000 0.00014 -0.00027 0.00000 97 2PZ -0.00135 0.00000 -0.00131 -0.00230 0.00000 98 3S -0.00389 0.00000 -0.00159 -0.00088 0.00001 99 3PX 0.00000 -0.01443 0.00000 0.00000 0.00000 100 3PY -0.00199 0.00000 -0.00001 -0.00132 0.00001 101 3PZ -0.00360 0.00000 -0.00387 -0.00437 0.00002 102 4XX 0.00001 0.00000 0.00001 -0.00005 0.00000 103 4YY 0.00001 0.00000 0.00002 0.00024 0.00000 104 4ZZ -0.00010 0.00000 -0.00004 0.00002 0.00000 105 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00010 0.00000 0.00000 0.00000 107 4YZ 0.00012 0.00000 0.00004 0.00011 0.00000 108 9 H 1S 0.00003 0.00000 0.00002 0.00014 0.00000 109 2S 0.00046 0.00000 0.00046 0.00069 0.00000 110 10 H 1S -0.00018 0.00000 0.00005 0.00043 0.00000 111 2S -0.00006 0.00000 -0.00023 0.00076 0.00000 112 11 H 1S 0.00001 0.00000 0.00011 0.00002 0.00000 113 2S 0.00029 0.00000 0.00155 0.00006 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00001 0.00000 -0.00009 -0.00004 0.00000 116 13 H 1S 0.00003 0.00000 0.00002 0.00022 0.00000 117 2S 0.00005 0.00000 0.00013 0.00127 0.00000 118 14 H 1S 0.00032 0.00000 -0.00299 -0.00093 0.00000 119 2S -0.00030 0.00000 -0.00284 -0.00421 0.00003 86 87 88 89 90 86 4YY 0.00231 87 4ZZ -0.00029 0.00130 88 4XY 0.00000 0.00000 0.00048 89 4XZ 0.00000 0.00000 0.00000 0.00076 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00206 91 7 H 1S 0.00593 -0.00022 0.00000 0.00000 0.00360 92 2S 0.00309 -0.00078 0.00000 0.00000 0.00048 93 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00001 0.00000 0.00000 0.00000 95 2PX 0.00000 0.00000 0.00000 0.00001 0.00000 96 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 2PZ -0.00001 0.00003 0.00000 0.00000 0.00002 98 3S -0.00012 0.00021 0.00000 0.00000 0.00001 99 3PX 0.00000 0.00000 0.00000 0.00019 0.00000 100 3PY -0.00003 0.00007 0.00000 0.00000 0.00000 101 3PZ -0.00033 0.00048 0.00000 0.00000 0.00007 102 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 103 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2S 0.00001 -0.00001 0.00000 0.00000 0.00001 110 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 111 2S 0.00002 -0.00003 0.00000 0.00000 -0.00001 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00001 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00001 0.00001 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00007 119 2S 0.00013 -0.00025 0.00000 0.00000 0.00018 91 92 93 94 95 91 7 H 1S 0.20089 92 2S 0.06505 0.05534 93 8 N 1S 0.00000 0.00001 2.06219 94 2S 0.00000 -0.00016 -0.02686 0.35708 95 2PX 0.00000 0.00000 0.00000 0.00000 0.64990 96 2PY 0.00000 0.00013 0.00000 0.00000 0.00000 97 2PZ 0.00000 -0.00026 0.00000 0.00000 0.00000 98 3S -0.00011 -0.00075 -0.03431 0.31090 0.00000 99 3PX 0.00000 0.00000 0.00000 0.00000 0.28588 100 3PY -0.00027 0.00075 0.00000 0.00000 0.00000 101 3PZ -0.00006 -0.00089 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 -0.00008 -0.00703 0.00000 103 4YY 0.00000 0.00004 -0.00081 0.01181 0.00000 104 4ZZ 0.00000 -0.00002 -0.00067 0.00812 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 -0.00005 0.00000 0.00000 0.00000 108 9 H 1S 0.00000 0.00000 -0.00183 0.02906 0.00000 109 2S 0.00000 -0.00005 -0.00008 0.00116 0.00000 110 10 H 1S 0.00000 0.00034 -0.00183 0.02906 0.00000 111 2S 0.00035 0.00159 -0.00008 0.00116 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 -0.00006 0.00001 -0.00016 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 118 14 H 1S -0.00001 -0.00015 0.00000 0.00000 0.00000 119 2S -0.00019 -0.00027 0.00000 0.00000 0.00000 96 97 98 99 100 96 2PY 0.48160 97 2PZ 0.00000 0.45300 98 3S 0.00000 0.00000 0.45712 99 3PX 0.00000 0.00000 0.00000 0.47371 100 3PY 0.17236 0.00000 0.00000 0.00000 0.22979 101 3PZ 0.00000 0.12777 0.00000 0.00000 0.00000 102 4XX 0.00000 0.00000 -0.00819 0.00000 0.00000 103 4YY 0.00000 0.00000 0.01501 0.00000 0.00000 104 4ZZ 0.00000 0.00000 0.00913 0.00000 0.00000 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.06395 0.02352 0.05354 0.00000 0.07490 109 2S 0.01220 0.00482 0.00343 0.00000 0.02372 110 10 H 1S 0.06395 0.02352 0.05354 0.00000 0.07490 111 2S 0.01220 0.00482 0.00343 0.00000 0.02372 112 11 H 1S 0.00000 0.00000 -0.00011 0.00000 -0.00027 113 2S 0.00013 -0.00026 -0.00075 0.00000 0.00075 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 101 102 103 104 105 101 3PZ 0.13469 102 4XX 0.00000 0.00037 103 4YY 0.00000 -0.00020 0.00262 104 4ZZ 0.00000 -0.00013 -0.00004 0.00102 105 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 9 H 1S 0.02083 -0.00054 0.00570 0.00002 0.00000 109 2S 0.00722 -0.00009 0.00128 -0.00047 0.00000 110 10 H 1S 0.02083 -0.00054 0.00570 0.00002 0.00000 111 2S 0.00722 -0.00009 0.00128 -0.00047 0.00000 112 11 H 1S -0.00006 0.00000 0.00000 0.00000 0.00000 113 2S -0.00089 0.00000 0.00004 -0.00002 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00003 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S -0.00003 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4XZ 0.00056 107 4YZ 0.00000 0.00220 108 9 H 1S 0.00000 0.00413 0.18391 109 2S 0.00000 0.00032 0.03378 0.01890 110 10 H 1S 0.00000 0.00413 -0.00083 -0.00353 0.18391 111 2S 0.00000 0.00032 -0.00353 -0.00358 0.03378 112 11 H 1S 0.00000 0.00000 0.00000 0.00035 0.00000 113 2S 0.00000 -0.00005 0.00034 0.00159 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2S 0.01890 112 11 H 1S 0.00000 0.20089 113 2S -0.00005 0.06505 0.05534 114 12 H 1S 0.00000 -0.00001 -0.00015 0.20297 115 2S 0.00000 -0.00019 -0.00027 0.05874 0.04516 116 13 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00027 117 2S 0.00000 0.00000 -0.00006 -0.00049 -0.00093 118 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 116 117 118 119 116 13 H 1S 0.18277 117 2S 0.02987 0.01672 118 14 H 1S -0.00002 -0.00049 0.20297 119 2S -0.00027 -0.00093 0.05874 0.04516 Gross orbital populations: 1 1 1 C 1S 1.99658 2 2S 0.69185 3 2PX 0.46807 4 2PY 0.69738 5 2PZ 0.77495 6 3S 0.38278 7 3PX 0.35351 8 3PY 0.16598 9 3PZ 0.21641 10 4XX -0.02112 11 4YY 0.02947 12 4ZZ 0.02569 13 4XY 0.00780 14 4XZ 0.01157 15 4YZ 0.02463 16 2 N 1S 1.99552 17 2S 0.75058 18 2PX 0.89439 19 2PY 0.80474 20 2PZ 0.81590 21 3S 0.84513 22 3PX 0.69529 23 3PY 0.37351 24 3PZ 0.51993 25 4XX -0.01708 26 4YY 0.02145 27 4ZZ 0.03739 28 4XY 0.00797 29 4XZ 0.00203 30 4YZ 0.01198 31 3 C 1S 1.99658 32 2S 0.69185 33 2PX 0.46807 34 2PY 0.69738 35 2PZ 0.77495 36 3S 0.38278 37 3PX 0.35351 38 3PY 0.16598 39 3PZ 0.21641 40 4XX -0.02112 41 4YY 0.02947 42 4ZZ 0.02569 43 4XY 0.00780 44 4XZ 0.01157 45 4YZ 0.02463 46 4 C 1S 1.99652 47 2S 0.65759 48 2PX 0.59299 49 2PY 0.72387 50 2PZ 0.72710 51 3S 0.49471 52 3PX 0.51455 53 3PY 0.32809 54 3PZ 0.22983 55 4XX -0.01780 56 4YY 0.02980 57 4ZZ 0.02362 58 4XY 0.00264 59 4XZ 0.00493 60 4YZ 0.01514 61 5 C 1S 1.99679 62 2S 0.70351 63 2PX 0.41451 64 2PY 0.79065 65 2PZ 0.72008 66 3S 0.33195 67 3PX 0.29663 68 3PY 0.14019 69 3PZ 0.04032 70 4XX -0.02212 71 4YY 0.02259 72 4ZZ 0.03047 73 4XY 0.00697 74 4XZ 0.02274 75 4YZ 0.02144 76 6 C 1S 1.99652 77 2S 0.65759 78 2PX 0.59299 79 2PY 0.72387 80 2PZ 0.72710 81 3S 0.49471 82 3PX 0.51455 83 3PY 0.32809 84 3PZ 0.22983 85 4XX -0.01780 86 4YY 0.02980 87 4ZZ 0.02362 88 4XY 0.00264 89 4XZ 0.00493 90 4YZ 0.01514 91 7 H 1S 0.51083 92 2S 0.21021 93 8 N 1S 1.99531 94 2S 0.73713 95 2PX 0.96409 96 2PY 0.79779 97 2PZ 0.77409 98 3S 0.85927 99 3PX 0.77947 100 3PY 0.56025 101 3PZ 0.39021 102 4XX -0.01673 103 4YY 0.03719 104 4ZZ 0.02679 105 4XY 0.00004 106 4XZ 0.00377 107 4YZ 0.01517 108 9 H 1S 0.47557 109 2S 0.08816 110 10 H 1S 0.47557 111 2S 0.08816 112 11 H 1S 0.51083 113 2S 0.21021 114 12 H 1S 0.51302 115 2S 0.18181 116 13 H 1S 0.47193 117 2S 0.07138 118 14 H 1S 0.51302 119 2S 0.18181 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655297 0.326158 -0.053035 -0.018667 -0.036125 0.604933 2 N 0.326158 6.955225 0.326158 -0.037030 -0.032893 -0.037030 3 C -0.053035 0.326158 4.655297 0.604933 -0.036125 -0.018667 4 C -0.018667 -0.037030 0.604933 5.004859 0.498079 -0.032872 5 C -0.036125 -0.032893 -0.036125 0.498079 4.371572 0.498079 6 C 0.604933 -0.037030 -0.018667 -0.032872 0.498079 5.004859 7 H -0.018802 0.002303 -0.000027 0.002332 -0.024863 0.373912 8 N 0.002235 0.000072 0.002235 -0.058126 0.354217 -0.058126 9 H -0.000085 0.000003 0.000108 0.000256 -0.026655 0.002197 10 H 0.000108 0.000003 -0.000085 0.002197 -0.026655 0.000256 11 H -0.000027 0.002303 -0.018802 0.373912 -0.024863 0.002332 12 H 0.001891 -0.033693 0.380378 -0.018283 0.001473 -0.000135 13 H -0.018732 0.320821 -0.018732 0.002128 0.000000 0.002128 14 H 0.380378 -0.033693 0.001891 -0.000135 0.001473 -0.018283 7 8 9 10 11 12 1 C -0.018802 0.002235 -0.000085 0.000108 -0.000027 0.001891 2 N 0.002303 0.000072 0.000003 0.000003 0.002303 -0.033693 3 C -0.000027 0.002235 0.000108 -0.000085 -0.018802 0.380378 4 C 0.002332 -0.058126 0.000256 0.002197 0.373912 -0.018283 5 C -0.024863 0.354217 -0.026655 -0.026655 -0.024863 0.001473 6 C 0.373912 -0.058126 0.002197 0.000256 0.002332 -0.000135 7 H 0.386326 -0.001643 -0.000050 0.002279 -0.000059 0.000005 8 N -0.001643 7.031150 0.326787 0.326787 -0.001643 -0.000051 9 H -0.000050 0.326787 0.270373 -0.011484 0.002279 -0.000003 10 H 0.002279 0.326787 -0.011484 0.270373 -0.000050 0.000001 11 H -0.000059 -0.001643 0.002279 -0.000050 0.386326 -0.000609 12 H 0.000005 -0.000051 -0.000003 0.000001 -0.000609 0.365612 13 H -0.000064 0.000004 0.000000 0.000000 -0.000064 -0.001703 14 H -0.000609 -0.000051 0.000001 -0.000003 0.000005 -0.000048 13 14 1 C -0.018732 0.380378 2 N 0.320821 -0.033693 3 C -0.018732 0.001891 4 C 0.002128 -0.000135 5 C 0.000000 0.001473 6 C 0.002128 -0.018283 7 H -0.000064 -0.000609 8 N 0.000004 -0.000051 9 H 0.000000 0.000001 10 H 0.000000 -0.000003 11 H -0.000064 0.000005 12 H -0.001703 -0.000048 13 H 0.259233 -0.001703 14 H -0.001703 0.365612 Mulliken charges: 1 1 C 0.174474 2 N -0.758708 3 C 0.174474 4 C -0.323582 5 C 0.483285 6 C -0.323582 7 H 0.278961 8 N -0.923844 9 H 0.436272 10 H 0.436272 11 H 0.278961 12 H 0.305165 13 H 0.456687 14 H 0.305165 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.479639 2 N -0.302021 3 C 0.479639 4 C -0.044621 5 C 0.483285 6 C -0.044621 8 N -0.051299 Electronic spatial extent (au): = 657.1817 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0087 Tot= 1.0087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8388 YY= -25.9025 ZZ= -11.2112 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8546 YY= 1.0816 ZZ= 15.7730 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.9058 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8996 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3513 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.4684 YYYY= -218.8836 ZZZZ= -269.5058 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.6641 XXZZ= -101.8697 YYZZ= -82.2196 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.855671343722D+02 E-N=-1.265289308897D+03 KE= 3.012793621916D+02 Symmetry A1 KE= 2.096448064092D+02 Symmetry A2 KE= 2.164063775452D+00 Symmetry B1 KE= 7.976220605001D+00 Symmetry B2 KE= 8.149427140199D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.831073 22.077318 2 (A1)--O -15.767563 22.074829 3 (A1)--O -11.507767 16.007845 4 (B2)--O -11.493247 16.005706 5 (A1)--O -11.493222 16.005158 6 (B2)--O -11.420814 16.000489 7 (A1)--O -11.420806 16.001588 8 (A1)--O -1.500898 1.835226 9 (A1)--O -1.425378 1.845970 10 (A1)--O -1.253269 1.670955 11 (B2)--O -1.241158 1.641082 12 (B2)--O -1.067939 1.524135 13 (A1)--O -1.059705 1.663039 14 (A1)--O -0.958873 1.213068 15 (B2)--O -0.912253 1.410614 16 (A1)--O -0.902893 1.597962 17 (B2)--O -0.824868 1.456249 18 (A1)--O -0.824323 1.274718 19 (B2)--O -0.793684 1.303949 20 (B1)--O -0.773272 1.180622 21 (A1)--O -0.751350 1.554724 22 (B2)--O -0.706801 1.404912 23 (B1)--O -0.690058 1.374924 24 (A2)--O -0.548965 1.082032 25 (B1)--O -0.514832 1.432564 26 (B1)--V -0.069460 1.503597 27 (A2)--V -0.044541 1.219065 28 (A1)--V 0.035965 0.883579 29 (A1)--V 0.068671 0.982495 30 (B2)--V 0.099130 0.850560 31 (A1)--V 0.110286 1.055411 32 (B2)--V 0.141828 0.907112 33 (A1)--V 0.154248 1.118934 34 (B1)--V 0.160471 1.569732 35 (B2)--V 0.176908 1.110310 36 (A1)--V 0.221380 1.550800 37 (B2)--V 0.289889 1.548259 38 (A1)--V 0.307875 1.386773 39 (B2)--V 0.312573 1.388235 40 (A1)--V 0.371824 1.796413 41 (A1)--V 0.458773 1.714717 42 (B2)--V 0.468294 1.679864 43 (B2)--V 0.542421 1.956430 44 (B1)--V 0.553637 2.050262 45 (A1)--V 0.564246 2.003865 46 (A1)--V 0.597532 1.817780 47 (A1)--V 0.617251 2.455954 48 (A2)--V 0.625900 2.048924 49 (B2)--V 0.643059 1.826878 50 (B1)--V 0.647459 2.263509 51 (A1)--V 0.650314 2.555783 52 (A2)--V 0.714378 2.323468 53 (B2)--V 0.733357 2.614588 54 (A1)--V 0.759888 2.511116 55 (B1)--V 0.766412 2.415729 56 (B1)--V 0.834223 2.747095 57 (B1)--V 0.883888 2.754873 58 (A1)--V 0.898121 2.542141 59 (B2)--V 0.900918 2.718107 60 (A1)--V 0.934836 3.117005 61 (B2)--V 0.938457 2.752158 62 (A1)--V 0.979016 2.757655 63 (B2)--V 0.989019 2.872204 64 (A1)--V 0.994802 2.893061 65 (B2)--V 0.999978 3.348728 66 (A1)--V 1.069622 2.762140 67 (B2)--V 1.087261 2.493451 68 (A1)--V 1.097225 2.548639 69 (B2)--V 1.177465 2.671510 70 (A1)--V 1.204078 2.430545 71 (B2)--V 1.257842 2.516485 72 (A1)--V 1.279568 2.446113 73 (A2)--V 1.286577 2.400132 74 (B1)--V 1.394423 2.518150 75 (B1)--V 1.479778 2.629525 76 (A1)--V 1.491643 2.654998 77 (B2)--V 1.507539 2.603792 78 (A2)--V 1.525485 2.660929 79 (B1)--V 1.559305 2.703891 80 (A2)--V 1.577144 2.708667 81 (A1)--V 1.579940 2.765632 82 (B2)--V 1.683912 2.786535 83 (A2)--V 1.768166 2.831649 84 (A1)--V 1.786228 2.888654 85 (A1)--V 1.875293 2.977793 86 (B2)--V 1.898878 3.312718 87 (A1)--V 2.042891 3.463735 88 (B1)--V 2.066654 3.150541 89 (B2)--V 2.070359 3.483347 90 (A1)--V 2.124505 3.534726 91 (B2)--V 2.188007 3.734008 92 (A1)--V 2.193348 3.714716 93 (A2)--V 2.263849 3.364741 94 (A1)--V 2.281317 3.693456 95 (B2)--V 2.297819 3.695343 96 (B1)--V 2.371628 3.488317 97 (A1)--V 2.404269 3.744767 98 (A2)--V 2.422797 3.593566 99 (B1)--V 2.442847 3.590171 100 (B2)--V 2.534448 3.974848 101 (B1)--V 2.619397 3.764361 102 (A1)--V 2.650015 4.043908 103 (B2)--V 2.756029 4.200692 104 (A1)--V 2.758506 4.352776 105 (A2)--V 2.812192 3.973931 106 (A1)--V 2.831087 4.475529 107 (A1)--V 2.894136 4.634032 108 (B2)--V 2.927616 4.602743 109 (A1)--V 3.007338 4.853351 110 (B2)--V 3.017707 4.734332 111 (B2)--V 3.308504 5.026978 112 (A1)--V 3.599752 5.337247 113 (A1)--V 4.077583 10.202150 114 (A1)--V 4.250525 10.460350 115 (B2)--V 4.332434 10.195135 116 (A1)--V 4.344395 10.278039 117 (A1)--V 4.487801 10.030151 118 (B2)--V 4.535570 10.153197 119 (A1)--V 4.862428 10.370629 Total kinetic energy from orbitals= 3.012793621916D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: 4-aminopyridine + H (ringN) Storage needed: 43204 in NPA, 57212 in NBO ( 33553340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99914 -11.34575 2 C 1 S Val( 2S) 0.93645 -0.36382 3 C 1 S Ryd( 3S) 0.00181 1.01558 4 C 1 S Ryd( 4S) 0.00005 4.11906 5 C 1 px Val( 2p) 0.82841 -0.23050 6 C 1 px Ryd( 3p) 0.00191 0.61957 7 C 1 py Val( 2p) 0.98751 -0.17798 8 C 1 py Ryd( 3p) 0.00779 0.95008 9 C 1 pz Val( 2p) 1.06346 -0.21176 10 C 1 pz Ryd( 3p) 0.00886 0.74071 11 C 1 dxy Ryd( 3d) 0.00094 2.06562 12 C 1 dxz Ryd( 3d) 0.00173 2.03179 13 C 1 dyz Ryd( 3d) 0.00185 2.61643 14 C 1 dx2y2 Ryd( 3d) 0.00097 2.46340 15 C 1 dz2 Ryd( 3d) 0.00115 2.58850 16 N 2 S Cor( 1S) 1.99932 -15.64510 17 N 2 S Val( 2S) 1.24765 -0.84809 18 N 2 S Ryd( 3S) 0.00016 1.52194 19 N 2 S Ryd( 4S) 0.00001 4.14313 20 N 2 px Val( 2p) 1.59122 -0.54331 21 N 2 px Ryd( 3p) 0.00192 0.83916 22 N 2 py Val( 2p) 1.31010 -0.48815 23 N 2 py Ryd( 3p) 0.00232 1.15328 24 N 2 pz Val( 2p) 1.43641 -0.51282 25 N 2 pz Ryd( 3p) 0.00464 1.51988 26 N 2 dxy Ryd( 3d) 0.00060 1.80393 27 N 2 dxz Ryd( 3d) 0.00084 1.73394 28 N 2 dyz Ryd( 3d) 0.00290 2.35425 29 N 2 dx2y2 Ryd( 3d) 0.00218 2.28897 30 N 2 dz2 Ryd( 3d) 0.00164 2.24654 31 C 3 S Cor( 1S) 1.99914 -11.34575 32 C 3 S Val( 2S) 0.93645 -0.36382 33 C 3 S Ryd( 3S) 0.00181 1.01558 34 C 3 S Ryd( 4S) 0.00005 4.11906 35 C 3 px Val( 2p) 0.82841 -0.23050 36 C 3 px Ryd( 3p) 0.00191 0.61957 37 C 3 py Val( 2p) 0.98751 -0.17798 38 C 3 py Ryd( 3p) 0.00779 0.95008 39 C 3 pz Val( 2p) 1.06346 -0.21176 40 C 3 pz Ryd( 3p) 0.00886 0.74071 41 C 3 dxy Ryd( 3d) 0.00094 2.06562 42 C 3 dxz Ryd( 3d) 0.00173 2.03179 43 C 3 dyz Ryd( 3d) 0.00185 2.61643 44 C 3 dx2y2 Ryd( 3d) 0.00097 2.46340 45 C 3 dz2 Ryd( 3d) 0.00115 2.58850 46 C 4 S Cor( 1S) 1.99902 -11.26576 47 C 4 S Val( 2S) 0.96449 -0.36329 48 C 4 S Ryd( 3S) 0.00084 1.24808 49 C 4 S Ryd( 4S) 0.00001 4.22907 50 C 4 px Val( 2p) 1.11883 -0.27290 51 C 4 px Ryd( 3p) 0.00143 0.67253 52 C 4 py Val( 2p) 1.17114 -0.22941 53 C 4 py Ryd( 3p) 0.00503 1.11682 54 C 4 pz Val( 2p) 1.09117 -0.22502 55 C 4 pz Ryd( 3p) 0.00654 0.87059 56 C 4 dxy Ryd( 3d) 0.00056 1.94102 57 C 4 dxz Ryd( 3d) 0.00080 2.03089 58 C 4 dyz Ryd( 3d) 0.00120 2.53226 59 C 4 dx2y2 Ryd( 3d) 0.00097 2.40990 60 C 4 dz2 Ryd( 3d) 0.00096 2.60296 61 C 5 S Cor( 1S) 1.99904 -11.34944 62 C 5 S Val( 2S) 0.84488 -0.29720 63 C 5 S Ryd( 3S) 0.00158 1.04799 64 C 5 S Ryd( 4S) 0.00008 4.17325 65 C 5 px Val( 2p) 0.74804 -0.19643 66 C 5 px Ryd( 3p) 0.00042 0.69722 67 C 5 py Val( 2p) 1.08705 -0.22417 68 C 5 py Ryd( 3p) 0.00649 1.06912 69 C 5 pz Val( 2p) 0.91642 -0.16072 70 C 5 pz Ryd( 3p) 0.00880 1.01936 71 C 5 dxy Ryd( 3d) 0.00074 1.99095 72 C 5 dxz Ryd( 3d) 0.00342 2.03484 73 C 5 dyz Ryd( 3d) 0.00155 2.61683 74 C 5 dx2y2 Ryd( 3d) 0.00087 2.45087 75 C 5 dz2 Ryd( 3d) 0.00180 2.54862 76 C 6 S Cor( 1S) 1.99902 -11.26576 77 C 6 S Val( 2S) 0.96449 -0.36329 78 C 6 S Ryd( 3S) 0.00084 1.24808 79 C 6 S Ryd( 4S) 0.00001 4.22907 80 C 6 px Val( 2p) 1.11883 -0.27290 81 C 6 px Ryd( 3p) 0.00143 0.67253 82 C 6 py Val( 2p) 1.17114 -0.22941 83 C 6 py Ryd( 3p) 0.00503 1.11682 84 C 6 pz Val( 2p) 1.09117 -0.22502 85 C 6 pz Ryd( 3p) 0.00654 0.87059 86 C 6 dxy Ryd( 3d) 0.00056 1.94102 87 C 6 dxz Ryd( 3d) 0.00080 2.03089 88 C 6 dyz Ryd( 3d) 0.00120 2.53226 89 C 6 dx2y2 Ryd( 3d) 0.00097 2.40990 90 C 6 dz2 Ryd( 3d) 0.00096 2.60296 91 H 7 S Val( 1S) 0.72493 0.04564 92 H 7 S Ryd( 2S) 0.00047 0.56100 93 N 8 S Cor( 1S) 1.99939 -15.59746 94 N 8 S Val( 2S) 1.30665 -0.83865 95 N 8 S Ryd( 3S) 0.00027 1.48650 96 N 8 S Ryd( 4S) 0.00001 4.02110 97 N 8 px Val( 2p) 1.73948 -0.53796 98 N 8 px Ryd( 3p) 0.00333 0.80277 99 N 8 py Val( 2p) 1.44722 -0.44923 100 N 8 py Ryd( 3p) 0.00328 1.42991 101 N 8 pz Val( 2p) 1.32420 -0.42696 102 N 8 pz Ryd( 3p) 0.00288 0.86260 103 N 8 dxy Ryd( 3d) 0.00001 1.76488 104 N 8 dxz Ryd( 3d) 0.00076 2.02946 105 N 8 dyz Ryd( 3d) 0.00106 2.54270 106 N 8 dx2y2 Ryd( 3d) 0.00110 2.25796 107 N 8 dz2 Ryd( 3d) 0.00089 2.65663 108 H 9 S Val( 1S) 0.55071 0.14480 109 H 9 S Ryd( 2S) 0.00082 0.55109 110 H 10 S Val( 1S) 0.55071 0.14480 111 H 10 S Ryd( 2S) 0.00082 0.55109 112 H 11 S Val( 1S) 0.72493 0.04564 113 H 11 S Ryd( 2S) 0.00047 0.56100 114 H 12 S Val( 1S) 0.72854 0.02788 115 H 12 S Ryd( 2S) 0.00040 0.51503 116 H 13 S Val( 1S) 0.52330 0.12957 117 H 13 S Ryd( 2S) 0.00126 0.54266 118 H 14 S Val( 1S) 0.72854 0.02788 119 H 14 S Ryd( 2S) 0.00040 0.51503 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.15796 1.99914 3.81584 0.02706 5.84204 N 2 -0.60191 1.99932 5.58538 0.01722 7.60191 C 3 0.15796 1.99914 3.81584 0.02706 5.84204 C 4 -0.36299 1.99902 4.34564 0.01833 6.36299 C 5 0.37881 1.99904 3.59639 0.02576 5.62119 C 6 -0.36299 1.99902 4.34564 0.01833 6.36299 H 7 0.27460 0.00000 0.72493 0.00047 0.72540 N 8 -0.83055 1.99939 5.81754 0.01361 7.83055 H 9 0.44847 0.00000 0.55071 0.00082 0.55153 H 10 0.44847 0.00000 0.55071 0.00082 0.55153 H 11 0.27460 0.00000 0.72493 0.00047 0.72540 H 12 0.27106 0.00000 0.72854 0.00040 0.72894 H 13 0.47544 0.00000 0.52330 0.00126 0.52456 H 14 0.27106 0.00000 0.72854 0.00040 0.72894 ======================================================================= * Total * 1.00000 13.99409 35.85391 0.15199 50.00000 Natural Population -------------------------------------------------------- Core 13.99409 ( 99.9578% of 14) Valence 35.85391 ( 99.5942% of 36) Natural Minimal Basis 49.84801 ( 99.6960% of 50) Natural Rydberg Basis 0.15199 ( 0.3040% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.94)2p( 2.88)3p( 0.02)3d( 0.01) N 2 [core]2S( 1.25)2p( 4.34)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.94)2p( 2.88)3p( 0.02)3d( 0.01) C 4 [core]2S( 0.96)2p( 3.38)3p( 0.01) C 5 [core]2S( 0.84)2p( 2.75)3p( 0.02)3d( 0.01) C 6 [core]2S( 0.96)2p( 3.38)3p( 0.01) H 7 1S( 0.72) N 8 [core]2S( 1.31)2p( 4.51)3p( 0.01) H 9 1S( 0.55) H 10 1S( 0.55) H 11 1S( 0.72) H 12 1S( 0.73) H 13 1S( 0.52) H 14 1S( 0.73) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 47.59828 2.40172 7 15 0 3 3 3 0.59 2(2) 1.90 47.59828 2.40172 7 15 0 3 3 3 0.59 3(1) 1.80 47.85421 2.14579 7 16 0 2 2 3 0.59 4(2) 1.80 47.85421 2.14579 7 16 0 2 2 3 0.59 5(1) 1.70 48.24231 1.75769 7 16 0 2 1 3 0.59 6(2) 1.70 48.62436 1.37564 7 16 0 2 1 3 0.29 7(3) 1.70 48.62436 1.37564 7 16 0 2 1 3 0.29 8(1) 1.60 48.62436 1.37564 7 16 0 2 1 3 0.29 9(2) 1.60 48.24231 1.75769 7 16 0 2 1 3 0.59 10(3) 1.60 48.24231 1.75769 7 16 0 2 1 3 0.59 11(4) 1.60 48.62436 1.37564 7 16 0 2 1 3 0.29 12(1) 1.50 47.62649 2.37351 7 16 0 2 1 5 0.75 13(2) 1.50 48.62436 1.37564 7 16 0 2 0 3 0.29 14(3) 1.50 48.62436 1.37564 7 16 0 2 0 3 0.29 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99410 ( 99.958% of 14) Valence Lewis 34.63025 ( 96.195% of 36) ================== ============================ Total Lewis 48.62436 ( 97.249% of 50) ----------------------------------------------------- Valence non-Lewis 1.28660 ( 2.573% of 50) Rydberg non-Lewis 0.08905 ( 0.178% of 50) ================== ============================ Total non-Lewis 1.37564 ( 2.751% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98820) BD ( 1) C 1 - N 2 ( 36.74%) 0.6062* C 1 s( 28.36%)p 2.52( 71.50%)d 0.01( 0.15%) -0.0001 0.5314 -0.0343 -0.0020 0.0000 0.0000 -0.7338 -0.0312 -0.4140 -0.0648 0.0000 0.0000 0.0285 -0.0246 -0.0073 ( 63.26%) 0.7953* N 2 s( 36.24%)p 1.75( 63.57%)d 0.01( 0.19%) -0.0001 0.6020 -0.0033 0.0006 0.0000 0.0000 0.7061 0.0180 0.3694 -0.0174 0.0000 0.0000 0.0325 -0.0295 -0.0003 2. (1.98204) BD ( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 38.82%)p 1.57( 61.09%)d 0.00( 0.09%) -0.0001 0.6230 -0.0036 0.0032 0.0000 0.0000 0.0075 0.0375 0.7805 0.0153 0.0000 0.0000 -0.0050 0.0011 0.0297 ( 50.00%) 0.7071* C 6 s( 35.04%)p 1.85( 64.87%)d 0.00( 0.09%) -0.0001 0.5918 -0.0139 -0.0001 0.0000 0.0000 -0.0172 0.0323 -0.8040 -0.0303 0.0000 0.0000 0.0069 -0.0002 0.0291 3. (1.75860) BD ( 2) C 1 - C 6 ( 40.71%) 0.6380* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0344 0.0000 0.0000 0.0000 0.0000 -0.0095 0.0398 0.0000 0.0000 0.0000 ( 59.29%) 0.7700* C 6 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0226 0.0000 0.0000 0.0000 0.0000 -0.0192 -0.0263 0.0000 0.0000 0.0000 4. (1.98257) BD ( 1) C 1 - H 14 ( 63.49%) 0.7968* C 1 s( 32.88%)p 2.04( 67.01%)d 0.00( 0.11%) -0.0003 0.5730 0.0203 -0.0015 0.0000 0.0000 0.6742 -0.0220 -0.4633 0.0190 0.0000 0.0000 -0.0275 -0.0181 0.0013 ( 36.51%) 0.6042* H 14 s(100.00%) 1.0000 0.0014 5. (1.98820) BD ( 1) N 2 - C 3 ( 63.26%) 0.7953* N 2 s( 36.24%)p 1.75( 63.57%)d 0.01( 0.19%) -0.0001 0.6020 -0.0033 0.0006 0.0000 0.0000 -0.7061 -0.0180 0.3694 -0.0174 0.0000 0.0000 -0.0325 -0.0295 -0.0003 ( 36.74%) 0.6062* C 3 s( 28.36%)p 2.52( 71.50%)d 0.01( 0.15%) -0.0001 0.5314 -0.0343 -0.0020 0.0000 0.0000 0.7338 0.0312 -0.4140 -0.0648 0.0000 0.0000 -0.0285 -0.0246 -0.0073 6. (1.98732) BD ( 1) N 2 - H 13 ( 74.08%) 0.8607* N 2 s( 27.33%)p 2.66( 72.56%)d 0.00( 0.10%) 0.0002 -0.5227 -0.0064 0.0011 0.0000 0.0000 0.0000 0.0000 0.8518 -0.0057 0.0000 0.0000 0.0000 0.0030 -0.0323 ( 25.92%) 0.5091* H 13 s(100.00%) -1.0000 0.0056 7. (1.98204) BD ( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 38.82%)p 1.57( 61.09%)d 0.00( 0.09%) -0.0001 0.6230 -0.0036 0.0032 0.0000 0.0000 -0.0075 -0.0375 0.7805 0.0153 0.0000 0.0000 0.0050 0.0011 0.0297 ( 50.00%) 0.7071* C 4 s( 35.04%)p 1.85( 64.87%)d 0.00( 0.09%) -0.0001 0.5918 -0.0139 -0.0001 0.0000 0.0000 0.0172 -0.0323 -0.8040 -0.0303 0.0000 0.0000 -0.0069 -0.0002 0.0291 8. (1.75860) BD ( 2) C 3 - C 4 ( 40.71%) 0.6380* C 3 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0344 0.0000 0.0000 0.0000 0.0000 0.0095 0.0398 0.0000 0.0000 0.0000 ( 59.29%) 0.7700* C 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0226 0.0000 0.0000 0.0000 0.0000 0.0192 -0.0263 0.0000 0.0000 0.0000 9. (1.98257) BD ( 1) C 3 - H 12 ( 63.49%) 0.7968* C 3 s( 32.88%)p 2.04( 67.01%)d 0.00( 0.11%) 0.0003 -0.5730 -0.0203 0.0015 0.0000 0.0000 0.6742 -0.0220 0.4633 -0.0190 0.0000 0.0000 -0.0275 0.0181 -0.0013 ( 36.51%) 0.6042* H 12 s(100.00%) -1.0000 -0.0014 10. (1.97642) BD ( 1) C 4 - C 5 ( 48.82%) 0.6987* C 4 s( 33.52%)p 1.98( 66.38%)d 0.00( 0.10%) 0.0000 0.5789 -0.0064 0.0011 0.0000 0.0000 0.6853 0.0012 0.4391 0.0367 0.0000 0.0000 0.0228 -0.0218 -0.0037 ( 51.18%) 0.7154* C 5 s( 34.54%)p 1.89( 65.37%)d 0.00( 0.09%) -0.0002 0.5876 0.0105 0.0009 0.0000 0.0000 -0.7067 -0.0036 -0.3918 0.0259 0.0000 0.0000 0.0225 -0.0204 -0.0041 11. (1.97974) BD ( 1) C 4 - H 11 ( 63.64%) 0.7978* C 4 s( 31.39%)p 2.18( 68.53%)d 0.00( 0.08%) 0.0004 -0.5601 -0.0158 0.0007 0.0000 0.0000 0.7264 -0.0097 -0.3966 0.0133 0.0000 0.0000 0.0198 0.0200 0.0037 ( 36.36%) 0.6030* H 11 s(100.00%) -1.0000 -0.0014 12. (1.97642) BD ( 1) C 5 - C 6 ( 51.18%) 0.7154* C 5 s( 34.54%)p 1.89( 65.37%)d 0.00( 0.09%) -0.0002 0.5876 0.0105 0.0009 0.0000 0.0000 0.7067 0.0036 -0.3918 0.0259 0.0000 0.0000 -0.0225 -0.0204 -0.0041 ( 48.82%) 0.6987* C 6 s( 33.52%)p 1.98( 66.38%)d 0.00( 0.10%) 0.0000 0.5789 -0.0064 0.0011 0.0000 0.0000 -0.6853 -0.0012 0.4391 0.0367 0.0000 0.0000 -0.0228 -0.0218 -0.0037 13. (1.99290) BD ( 1) C 5 - N 8 ( 40.39%) 0.6356* C 5 s( 30.67%)p 2.25( 69.14%)d 0.01( 0.18%) -0.0001 0.5531 -0.0293 -0.0021 0.0000 0.0000 0.0000 0.0000 0.8306 0.0382 0.0000 0.0000 0.0000 0.0003 0.0426 ( 59.61%) 0.7720* N 8 s( 39.83%)p 1.51( 60.10%)d 0.00( 0.07%) 0.0000 0.6311 -0.0072 0.0017 0.0000 0.0000 0.0000 0.0000 -0.7750 -0.0184 0.0000 0.0000 0.0000 -0.0007 0.0264 14. (1.97974) BD ( 1) C 6 - H 7 ( 63.64%) 0.7978* C 6 s( 31.39%)p 2.18( 68.53%)d 0.00( 0.08%) -0.0004 0.5601 0.0158 -0.0007 0.0000 0.0000 0.7264 -0.0097 0.3966 -0.0133 0.0000 0.0000 0.0198 -0.0200 -0.0037 ( 36.36%) 0.6030* H 7 s(100.00%) 1.0000 0.0014 15. (1.99087) BD ( 1) N 8 - H 9 ( 72.53%) 0.8516* N 8 s( 30.04%)p 2.33( 69.89%)d 0.00( 0.07%) 0.0002 -0.5481 -0.0034 0.0008 0.0000 0.0000 0.7068 -0.0077 -0.4455 -0.0279 0.0000 0.0000 0.0178 0.0194 0.0034 ( 27.47%) 0.5241* H 9 s(100.00%) -1.0000 0.0028 16. (1.99087) BD ( 1) N 8 - H 10 ( 72.53%) 0.8516* N 8 s( 30.04%)p 2.33( 69.89%)d 0.00( 0.07%) -0.0002 0.5481 0.0034 -0.0008 0.0000 0.0000 0.7068 -0.0077 0.4455 0.0279 0.0000 0.0000 0.0178 -0.0194 -0.0034 ( 27.47%) 0.5241* H 10 s(100.00%) 1.0000 -0.0028 17. (1.99915) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99932) CR ( 1) N 2 s(100.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99915) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99903) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99904) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99903) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99940) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.59207) LP ( 1) N 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0216 0.0000 0.0000 0.0000 25. (0.74830) LP*( 1) C 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.0000 0.0000 0.0000 26. (1.74110) LP ( 1) N 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 27. (0.00713) RY*( 1) C 1 s( 0.40%)p99.99( 93.15%)d16.12( 6.45%) 0.0000 -0.0056 0.0575 0.0258 0.0000 0.0000 0.0443 0.6182 -0.0146 -0.7397 0.0000 0.0000 0.2046 0.0828 0.1258 28. (0.00416) RY*( 2) C 1 s( 0.24%)p99.99( 99.35%)d 1.71( 0.41%) 0.0000 0.0150 0.0460 0.0074 0.0000 0.0000 -0.0454 0.7570 -0.0586 0.6442 0.0000 0.0000 0.0512 0.0121 -0.0363 29. (0.00321) RY*( 3) C 1 s( 0.00%)p 1.00( 39.50%)d 1.53( 60.50%) 0.0000 0.0000 0.0000 0.0000 0.0418 0.6271 0.0000 0.0000 0.0000 0.0000 -0.4707 -0.6192 0.0000 0.0000 0.0000 30. (0.00047) RY*( 4) C 1 s( 89.38%)p 0.00( 0.35%)d 0.11( 10.27%) 0.0000 0.0105 0.9440 -0.0515 0.0000 0.0000 -0.0478 -0.0303 -0.0038 -0.0155 0.0000 0.0000 -0.2796 0.1565 0.0054 31. (0.00036) RY*( 5) C 1 s( 0.00%)p 1.00( 53.57%)d 0.87( 46.43%) 0.0000 0.0000 0.0000 0.0000 -0.0009 0.7319 0.0000 0.0000 0.0000 0.0000 0.0859 0.6760 0.0000 0.0000 0.0000 32. (0.00025) RY*( 6) C 1 s( 3.69%)p 0.24( 0.88%)d25.84( 95.43%) 0.0000 0.0002 0.1813 0.0638 0.0000 0.0000 0.0168 0.0185 0.0321 -0.0843 0.0000 0.0000 0.2691 -0.5649 -0.7502 33. (0.00003) RY*( 7) C 1 s( 66.34%)p 0.01( 0.87%)d 0.49( 32.79%) 34. (0.00001) RY*( 8) C 1 s( 29.20%)p 0.19( 5.59%)d 2.23( 65.21%) 35. (0.00001) RY*( 9) C 1 s( 10.68%)p 0.02( 0.22%)d 8.34( 89.10%) 36. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 7.09%)d13.10( 92.91%) 37. (0.00415) RY*( 1) N 2 s( 0.09%)p99.99( 96.61%)d38.22( 3.31%) 0.0000 -0.0185 0.0212 0.0086 0.0000 0.0000 0.0000 0.0000 -0.0234 -0.9826 0.0000 0.0000 0.0000 -0.0927 -0.1564 38. (0.00191) RY*( 2) N 2 s( 0.00%)p 1.00( 94.88%)d 0.05( 5.12%) 0.0000 0.0000 0.0000 0.0000 0.0032 0.9741 0.0000 0.0000 0.0000 0.0000 0.0000 0.2262 0.0000 0.0000 0.0000 39. (0.00149) RY*( 3) N 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0266 0.9994 0.0000 0.0000 0.0000 0.0000 0.0240 0.0000 0.0000 40. (0.00060) RY*( 4) N 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 41. (0.00022) RY*( 5) N 2 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0453 -0.0252 0.0000 0.0000 0.0000 0.0000 0.9987 0.0000 0.0000 42. (0.00007) RY*( 6) N 2 s( 97.85%)p 0.00( 0.21%)d 0.02( 1.94%) 43. (0.00004) RY*( 7) N 2 s( 8.70%)p 0.09( 0.83%)d10.40( 90.47%) 44. (0.00003) RY*( 8) N 2 s( 1.23%)p 1.89( 2.33%)d78.35( 96.44%) 45. (0.00000) RY*( 9) N 2 s( 0.00%)p 1.00( 5.16%)d18.37( 94.84%) 46. (0.00000) RY*(10) N 2 s( 92.32%)p 0.00( 0.12%)d 0.08( 7.56%) 47. (0.00713) RY*( 1) C 3 s( 0.40%)p99.99( 93.15%)d16.12( 6.45%) 0.0000 -0.0056 0.0575 0.0258 0.0000 0.0000 -0.0443 -0.6182 -0.0146 -0.7397 0.0000 0.0000 -0.2046 0.0828 0.1258 48. (0.00416) RY*( 2) C 3 s( 0.24%)p99.99( 99.35%)d 1.71( 0.41%) 0.0000 0.0150 0.0460 0.0074 0.0000 0.0000 0.0454 -0.7570 -0.0586 0.6442 0.0000 0.0000 -0.0512 0.0121 -0.0363 49. (0.00321) RY*( 3) C 3 s( 0.00%)p 1.00( 39.50%)d 1.53( 60.50%) 0.0000 0.0000 0.0000 0.0000 0.0418 0.6271 0.0000 0.0000 0.0000 0.0000 0.4707 -0.6192 0.0000 0.0000 0.0000 50. (0.00047) RY*( 4) C 3 s( 89.38%)p 0.00( 0.35%)d 0.11( 10.27%) 0.0000 0.0105 0.9440 -0.0515 0.0000 0.0000 0.0478 0.0303 -0.0038 -0.0155 0.0000 0.0000 0.2796 0.1565 0.0054 51. (0.00036) RY*( 5) C 3 s( 0.00%)p 1.00( 53.57%)d 0.87( 46.43%) 0.0000 0.0000 0.0000 0.0000 -0.0009 0.7319 0.0000 0.0000 0.0000 0.0000 -0.0859 0.6760 0.0000 0.0000 0.0000 52. (0.00025) RY*( 6) C 3 s( 3.69%)p 0.24( 0.88%)d25.84( 95.43%) 0.0000 0.0002 0.1813 0.0638 0.0000 0.0000 -0.0168 -0.0185 0.0321 -0.0843 0.0000 0.0000 -0.2691 -0.5649 -0.7502 53. (0.00003) RY*( 7) C 3 s( 66.34%)p 0.01( 0.87%)d 0.49( 32.79%) 54. (0.00001) RY*( 8) C 3 s( 29.20%)p 0.19( 5.59%)d 2.23( 65.21%) 55. (0.00001) RY*( 9) C 3 s( 10.68%)p 0.02( 0.22%)d 8.34( 89.10%) 56. (0.00000) RY*(10) C 3 s( 0.00%)p 1.00( 7.09%)d13.10( 92.91%) 57. (0.00539) RY*( 1) C 4 s( 0.08%)p99.99( 97.32%)d34.67( 2.60%) 0.0000 -0.0044 0.0243 0.0119 0.0000 0.0000 -0.0339 -0.6351 -0.0060 0.7541 0.0000 0.0000 0.1352 0.0534 0.0701 58. (0.00288) RY*( 2) C 4 s( 1.41%)p69.47( 97.79%)d 0.57( 0.80%) 0.0000 -0.0118 0.1174 0.0123 0.0000 0.0000 0.0166 -0.7496 0.0419 -0.6435 0.0000 0.0000 0.0784 -0.0160 -0.0402 59. (0.00074) RY*( 3) C 4 s( 0.00%)p 1.00( 97.56%)d 0.02( 2.44%) 0.0000 0.0000 0.0000 0.0000 0.0230 0.9875 0.0000 0.0000 0.0000 0.0000 0.1125 0.1083 0.0000 0.0000 0.0000 60. (0.00027) RY*( 4) C 4 s( 90.40%)p 0.02( 1.77%)d 0.09( 7.83%) 0.0000 0.0052 0.9493 0.0530 0.0000 0.0000 0.0116 0.1039 -0.0289 0.0771 0.0000 0.0000 0.0589 -0.1172 -0.2472 61. (0.00026) RY*( 5) C 4 s( 0.00%)p 1.00( 2.25%)d43.52( 97.75%) 0.0000 0.0000 0.0000 0.0000 0.0103 -0.1495 0.0000 0.0000 0.0000 0.0000 0.4758 0.8667 0.0000 0.0000 0.0000 62. (0.00006) RY*( 6) C 4 s( 7.02%)p 0.05( 0.37%)d13.19( 92.61%) 63. (0.00002) RY*( 7) C 4 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 64. (0.00002) RY*( 8) C 4 s( 1.94%)p 0.34( 0.66%)d50.27( 97.40%) 65. (0.00001) RY*( 9) C 4 s( 97.33%)p 0.00( 0.00%)d 0.03( 2.67%) 66. (0.00001) RY*(10) C 4 s( 1.88%)p 1.23( 2.31%)d50.99( 95.81%) 67. (0.00675) RY*( 1) C 5 s( 0.00%)p 1.00( 95.62%)d 0.05( 4.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.9779 0.0000 0.0000 0.0000 0.0000 0.2092 0.0000 0.0000 68. (0.00665) RY*( 2) C 5 s( 2.65%)p35.47( 94.02%)d 1.25( 3.33%) 0.0000 -0.0488 0.1511 0.0361 0.0000 0.0000 0.0000 0.0000 0.0015 0.9697 0.0000 0.0000 0.0000 -0.0894 -0.1590 69. (0.00350) RY*( 3) C 5 s( 0.00%)p 1.00( 2.31%)d42.23( 97.69%) 0.0000 0.0000 0.0000 0.0000 0.0004 0.1521 0.0000 0.0000 0.0000 0.0000 0.0000 0.9884 0.0000 0.0000 0.0000 70. (0.00086) RY*( 4) C 5 s( 70.70%)p 0.07( 4.72%)d 0.35( 24.58%) 0.0000 0.0205 0.8259 -0.1563 0.0000 0.0000 0.0000 0.0000 0.0496 -0.2116 0.0000 0.0000 0.0000 -0.1152 -0.4822 71. (0.00074) RY*( 5) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 72. (0.00030) RY*( 6) C 5 s( 0.00%)p 1.00( 4.48%)d21.34( 95.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0322 -0.2091 0.0000 0.0000 0.0000 0.0000 0.9774 0.0000 0.0000 73. (0.00008) RY*( 7) C 5 s( 0.00%)p 1.00( 97.69%)d 0.02( 2.31%) 74. (0.00008) RY*( 8) C 5 s( 24.41%)p 0.03( 0.77%)d 3.06( 74.81%) 75. (0.00004) RY*( 9) C 5 s( 98.19%)p 0.00( 0.48%)d 0.01( 1.33%) 76. (0.00001) RY*(10) C 5 s( 4.30%)p 0.00( 0.02%)d22.26( 95.68%) 77. (0.00539) RY*( 1) C 6 s( 0.08%)p99.99( 97.32%)d34.67( 2.60%) 0.0000 -0.0044 0.0243 0.0119 0.0000 0.0000 0.0339 0.6351 -0.0060 0.7541 0.0000 0.0000 -0.1352 0.0534 0.0701 78. (0.00288) RY*( 2) C 6 s( 1.41%)p69.47( 97.79%)d 0.57( 0.80%) 0.0000 -0.0118 0.1174 0.0123 0.0000 0.0000 -0.0166 0.7496 0.0419 -0.6435 0.0000 0.0000 -0.0784 -0.0160 -0.0402 79. (0.00074) RY*( 3) C 6 s( 0.00%)p 1.00( 97.56%)d 0.02( 2.44%) 0.0000 0.0000 0.0000 0.0000 0.0230 0.9875 0.0000 0.0000 0.0000 0.0000 -0.1125 0.1083 0.0000 0.0000 0.0000 80. (0.00027) RY*( 4) C 6 s( 90.40%)p 0.02( 1.77%)d 0.09( 7.83%) 0.0000 0.0052 0.9493 0.0530 0.0000 0.0000 -0.0116 -0.1039 -0.0289 0.0771 0.0000 0.0000 -0.0589 -0.1172 -0.2472 81. (0.00026) RY*( 5) C 6 s( 0.00%)p 1.00( 2.25%)d43.52( 97.75%) 0.0000 0.0000 0.0000 0.0000 0.0103 -0.1495 0.0000 0.0000 0.0000 0.0000 -0.4758 0.8667 0.0000 0.0000 0.0000 82. (0.00006) RY*( 6) C 6 s( 7.02%)p 0.05( 0.37%)d13.19( 92.61%) 83. (0.00002) RY*( 7) C 6 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 84. (0.00002) RY*( 8) C 6 s( 1.94%)p 0.34( 0.66%)d50.27( 97.40%) 85. (0.00001) RY*( 9) C 6 s( 97.33%)p 0.00( 0.00%)d 0.03( 2.67%) 86. (0.00001) RY*(10) C 6 s( 1.88%)p 1.23( 2.31%)d50.99( 95.81%) 87. (0.00047) RY*( 1) H 7 s(100.00%) -0.0014 1.0000 88. (0.00333) RY*( 1) N 8 s( 0.00%)p 1.00( 95.10%)d 0.05( 4.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0161 0.9751 0.0000 0.0000 0.0000 0.0000 -0.2213 0.0000 0.0000 89. (0.00247) RY*( 2) N 8 s( 0.00%)p 1.00( 96.74%)d 0.03( 3.26%) 0.0000 0.0000 0.0000 0.0000 0.0193 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1805 0.0000 0.0000 0.0000 90. (0.00037) RY*( 3) N 8 s( 40.46%)p 1.41( 57.06%)d 0.06( 2.47%) 0.0000 -0.0150 0.6340 0.0497 0.0000 0.0000 0.0000 0.0000 -0.0394 0.7544 0.0000 0.0000 0.0000 -0.1166 -0.1055 91. (0.00006) RY*( 4) N 8 s( 54.99%)p 0.75( 41.51%)d 0.06( 3.50%) 92. (0.00001) RY*( 5) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 93. (0.00001) RY*( 6) N 8 s( 3.07%)p 0.01( 0.03%)d31.57( 96.91%) 94. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 3.30%)d29.33( 96.70%) 95. (0.00001) RY*( 8) N 8 s( 0.00%)p 1.00( 4.96%)d19.16( 95.04%) 96. (0.00000) RY*( 9) N 8 s( 98.04%)p 0.01( 1.37%)d 0.01( 0.59%) 97. (0.00001) RY*(10) N 8 s( 3.53%)p 0.03( 0.09%)d27.29( 96.38%) 98. (0.00083) RY*( 1) H 9 s(100.00%) 0.0028 1.0000 99. (0.00083) RY*( 1) H 10 s(100.00%) 0.0028 1.0000 100. (0.00047) RY*( 1) H 11 s(100.00%) -0.0014 1.0000 101. (0.00040) RY*( 1) H 12 s(100.00%) -0.0014 1.0000 102. (0.00128) RY*( 1) H 13 s(100.00%) 0.0056 1.0000 103. (0.00040) RY*( 1) H 14 s(100.00%) -0.0014 1.0000 104. (0.01562) BD*( 1) C 1 - N 2 ( 63.26%) 0.7953* C 1 s( 28.36%)p 2.52( 71.50%)d 0.01( 0.15%) -0.0001 0.5314 -0.0343 -0.0020 0.0000 0.0000 -0.7338 -0.0312 -0.4140 -0.0648 0.0000 0.0000 0.0285 -0.0246 -0.0073 ( 36.74%) -0.6062* N 2 s( 36.24%)p 1.75( 63.57%)d 0.01( 0.19%) -0.0001 0.6020 -0.0033 0.0006 0.0000 0.0000 0.7061 0.0180 0.3694 -0.0174 0.0000 0.0000 0.0325 -0.0295 -0.0003 105. (0.01000) BD*( 1) C 1 - C 6 ( 50.00%) 0.7071* C 1 s( 38.82%)p 1.57( 61.09%)d 0.00( 0.09%) -0.0001 0.6230 -0.0036 0.0032 0.0000 0.0000 0.0075 0.0375 0.7805 0.0153 0.0000 0.0000 -0.0050 0.0011 0.0297 ( 50.00%) -0.7071* C 6 s( 35.04%)p 1.85( 64.87%)d 0.00( 0.09%) -0.0001 0.5918 -0.0139 -0.0001 0.0000 0.0000 -0.0172 0.0323 -0.8040 -0.0303 0.0000 0.0000 0.0069 -0.0002 0.0291 106. (0.19141) BD*( 2) C 1 - C 6 ( 59.29%) 0.7700* C 1 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0344 0.0000 0.0000 0.0000 0.0000 -0.0095 0.0398 0.0000 0.0000 0.0000 ( 40.71%) -0.6380* C 6 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0226 0.0000 0.0000 0.0000 0.0000 -0.0192 -0.0263 0.0000 0.0000 0.0000 107. (0.00744) BD*( 1) C 1 - H 14 ( 36.51%) 0.6042* C 1 s( 32.88%)p 2.04( 67.01%)d 0.00( 0.11%) 0.0003 -0.5730 -0.0203 0.0015 0.0000 0.0000 -0.6742 0.0220 0.4633 -0.0190 0.0000 0.0000 0.0275 0.0181 -0.0013 ( 63.49%) -0.7968* H 14 s(100.00%) -1.0000 -0.0014 108. (0.01562) BD*( 1) N 2 - C 3 ( 36.74%) 0.6062* N 2 s( 36.24%)p 1.75( 63.57%)d 0.01( 0.19%) 0.0001 -0.6020 0.0033 -0.0006 0.0000 0.0000 0.7061 0.0180 -0.3694 0.0174 0.0000 0.0000 0.0325 0.0295 0.0003 ( 63.26%) -0.7953* C 3 s( 28.36%)p 2.52( 71.50%)d 0.01( 0.15%) 0.0001 -0.5314 0.0343 0.0020 0.0000 0.0000 -0.7338 -0.0312 0.4140 0.0648 0.0000 0.0000 0.0285 0.0246 0.0073 109. (0.01115) BD*( 1) N 2 - H 13 ( 25.92%) 0.5091* N 2 s( 27.33%)p 2.66( 72.56%)d 0.00( 0.10%) -0.0002 0.5227 0.0064 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.8518 0.0057 0.0000 0.0000 0.0000 -0.0030 0.0323 ( 74.08%) -0.8607* H 13 s(100.00%) 1.0000 -0.0056 110. (0.01000) BD*( 1) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 38.82%)p 1.57( 61.09%)d 0.00( 0.09%) -0.0001 0.6230 -0.0036 0.0032 0.0000 0.0000 -0.0075 -0.0375 0.7805 0.0153 0.0000 0.0000 0.0050 0.0011 0.0297 ( 50.00%) -0.7071* C 4 s( 35.04%)p 1.85( 64.87%)d 0.00( 0.09%) -0.0001 0.5918 -0.0139 -0.0001 0.0000 0.0000 0.0172 -0.0323 -0.8040 -0.0303 0.0000 0.0000 -0.0069 -0.0002 0.0291 111. (0.19141) BD*( 2) C 3 - C 4 ( 59.29%) 0.7700* C 3 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0344 0.0000 0.0000 0.0000 0.0000 0.0095 0.0398 0.0000 0.0000 0.0000 ( 40.71%) -0.6380* C 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0226 0.0000 0.0000 0.0000 0.0000 0.0192 -0.0263 0.0000 0.0000 0.0000 112. (0.00744) BD*( 1) C 3 - H 12 ( 36.51%) 0.6042* C 3 s( 32.88%)p 2.04( 67.01%)d 0.00( 0.11%) -0.0003 0.5730 0.0203 -0.0015 0.0000 0.0000 -0.6742 0.0220 -0.4633 0.0190 0.0000 0.0000 0.0275 -0.0181 0.0013 ( 63.49%) -0.7968* H 12 s(100.00%) 1.0000 0.0014 113. (0.01935) BD*( 1) C 4 - C 5 ( 51.18%) 0.7154* C 4 s( 33.52%)p 1.98( 66.38%)d 0.00( 0.10%) 0.0000 0.5789 -0.0064 0.0011 0.0000 0.0000 0.6853 0.0012 0.4391 0.0367 0.0000 0.0000 0.0228 -0.0218 -0.0037 ( 48.82%) -0.6987* C 5 s( 34.54%)p 1.89( 65.37%)d 0.00( 0.09%) -0.0002 0.5876 0.0105 0.0009 0.0000 0.0000 -0.7067 -0.0036 -0.3918 0.0259 0.0000 0.0000 0.0225 -0.0204 -0.0041 114. (0.00811) BD*( 1) C 4 - H 11 ( 36.36%) 0.6030* C 4 s( 31.39%)p 2.18( 68.53%)d 0.00( 0.08%) -0.0004 0.5601 0.0158 -0.0007 0.0000 0.0000 -0.7264 0.0097 0.3966 -0.0133 0.0000 0.0000 -0.0198 -0.0200 -0.0037 ( 63.64%) -0.7978* H 11 s(100.00%) 1.0000 0.0014 115. (0.01935) BD*( 1) C 5 - C 6 ( 48.82%) 0.6987* C 5 s( 34.54%)p 1.89( 65.37%)d 0.00( 0.09%) 0.0002 -0.5876 -0.0105 -0.0009 0.0000 0.0000 -0.7067 -0.0036 0.3918 -0.0259 0.0000 0.0000 0.0225 0.0204 0.0041 ( 51.18%) -0.7154* C 6 s( 33.52%)p 1.98( 66.38%)d 0.00( 0.10%) 0.0000 -0.5789 0.0064 -0.0011 0.0000 0.0000 0.6853 0.0012 -0.4391 -0.0367 0.0000 0.0000 0.0228 0.0218 0.0037 116. (0.01295) BD*( 1) C 5 - N 8 ( 59.61%) 0.7720* C 5 s( 30.67%)p 2.25( 69.14%)d 0.01( 0.18%) -0.0001 0.5531 -0.0293 -0.0021 0.0000 0.0000 0.0000 0.0000 0.8306 0.0382 0.0000 0.0000 0.0000 0.0003 0.0426 ( 40.39%) -0.6356* N 8 s( 39.83%)p 1.51( 60.10%)d 0.00( 0.07%) 0.0000 0.6311 -0.0072 0.0017 0.0000 0.0000 0.0000 0.0000 -0.7750 -0.0184 0.0000 0.0000 0.0000 -0.0007 0.0264 117. (0.00811) BD*( 1) C 6 - H 7 ( 36.36%) 0.6030* C 6 s( 31.39%)p 2.18( 68.53%)d 0.00( 0.08%) 0.0004 -0.5601 -0.0158 0.0007 0.0000 0.0000 -0.7264 0.0097 -0.3966 0.0133 0.0000 0.0000 -0.0198 0.0200 0.0037 ( 63.64%) -0.7978* H 7 s(100.00%) -1.0000 -0.0014 118. (0.00517) BD*( 1) N 8 - H 9 ( 27.47%) 0.5241* N 8 s( 30.04%)p 2.33( 69.89%)d 0.00( 0.07%) -0.0002 0.5481 0.0034 -0.0008 0.0000 0.0000 -0.7068 0.0077 0.4455 0.0279 0.0000 0.0000 -0.0178 -0.0194 -0.0034 ( 72.53%) -0.8516* H 9 s(100.00%) 1.0000 -0.0028 119. (0.00517) BD*( 1) N 8 - H 10 ( 27.47%) 0.5241* N 8 s( 30.04%)p 2.33( 69.89%)d 0.00( 0.07%) 0.0002 -0.5481 -0.0034 0.0008 0.0000 0.0000 -0.7068 0.0077 -0.4455 -0.0279 0.0000 0.0000 -0.0178 0.0194 0.0034 ( 72.53%) -0.8516* H 10 s(100.00%) -1.0000 0.0028 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - N 2 119.1 270.0 122.0 270.0 3.0 64.1 90.0 3.1 2. BD ( 1) C 1 - C 6 1.1 90.0 3.2 90.0 2.1 179.0 90.0 2.2 3. BD ( 2) C 1 - C 6 1.1 90.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 1) N 2 - C 3 60.9 270.0 64.1 270.0 3.1 122.0 90.0 3.0 7. BD ( 1) C 3 - C 4 1.1 270.0 3.2 270.0 2.1 179.0 270.0 2.2 8. BD ( 2) C 3 - C 4 1.1 270.0 90.0 0.0 90.0 90.0 0.0 90.0 10. BD ( 1) C 4 - C 5 58.8 90.0 55.3 90.0 3.5 117.3 270.0 3.9 12. BD ( 1) C 5 - C 6 121.2 90.0 117.3 90.0 3.9 55.3 270.0 3.5 15. BD ( 1) N 8 - H 9 58.4 270.0 55.9 270.0 2.5 -- -- -- 16. BD ( 1) N 8 - H 10 58.4 90.0 55.9 90.0 2.5 -- -- -- 24. LP ( 1) N 2 -- -- 90.0 0.0 -- -- -- -- 25. LP*( 1) C 5 -- -- 90.0 0.0 -- -- -- -- 26. LP ( 1) N 8 -- -- 90.0 0.0 -- -- -- -- 106. BD*( 2) C 1 - C 6 1.1 90.0 90.0 0.0 90.0 90.0 0.0 90.0 111. BD*( 2) C 3 - C 4 1.1 270.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - N 2 / 47. RY*( 1) C 3 3.26 2.44 0.080 1. BD ( 1) C 1 - N 2 / 48. RY*( 2) C 3 1.66 1.91 0.050 1. BD ( 1) C 1 - N 2 / 78. RY*( 2) C 6 1.94 2.13 0.058 1. BD ( 1) C 1 - N 2 /105. BD*( 1) C 1 - C 6 1.19 1.97 0.043 1. BD ( 1) C 1 - N 2 /108. BD*( 1) N 2 - C 3 2.38 1.85 0.059 1. BD ( 1) C 1 - N 2 /109. BD*( 1) N 2 - H 13 0.89 1.83 0.036 1. BD ( 1) C 1 - N 2 /112. BD*( 1) C 3 - H 12 1.71 1.86 0.050 1. BD ( 1) C 1 - N 2 /117. BD*( 1) C 6 - H 7 1.95 1.86 0.054 2. BD ( 1) C 1 - C 6 / 37. RY*( 1) N 2 1.32 2.78 0.054 2. BD ( 1) C 1 - C 6 / 39. RY*( 3) N 2 1.00 2.28 0.043 2. BD ( 1) C 1 - C 6 / 67. RY*( 1) C 5 2.48 2.30 0.068 2. BD ( 1) C 1 - C 6 / 68. RY*( 2) C 5 1.27 2.28 0.048 2. BD ( 1) C 1 - C 6 /104. BD*( 1) C 1 - N 2 1.22 1.72 0.041 2. BD ( 1) C 1 - C 6 /107. BD*( 1) C 1 - H 14 1.71 1.72 0.049 2. BD ( 1) C 1 - C 6 /109. BD*( 1) N 2 - H 13 3.31 1.70 0.067 2. BD ( 1) C 1 - C 6 /115. BD*( 1) C 5 - C 6 2.86 1.77 0.064 2. BD ( 1) C 1 - C 6 /116. BD*( 1) C 5 - N 8 4.01 1.78 0.075 2. BD ( 1) C 1 - C 6 /117. BD*( 1) C 6 - H 7 1.85 1.73 0.051 3. BD ( 2) C 1 - C 6 / 25. LP*( 1) C 5 81.97 0.32 0.168 3. BD ( 2) C 1 - C 6 / 38. RY*( 2) N 2 1.88 1.38 0.048 3. BD ( 2) C 1 - C 6 / 71. RY*( 5) C 5 0.73 2.51 0.041 3. BD ( 2) C 1 - C 6 / 73. RY*( 7) C 5 1.16 1.26 0.036 3. BD ( 2) C 1 - C 6 /106. BD*( 2) C 1 - C 6 1.99 0.54 0.030 3. BD ( 2) C 1 - C 6 /111. BD*( 2) C 3 - C 4 0.55 0.54 0.016 4. BD ( 1) C 1 - H 14 / 37. RY*( 1) N 2 1.30 2.56 0.052 4. BD ( 1) C 1 - H 14 / 77. RY*( 1) C 6 1.51 2.15 0.051 4. BD ( 1) C 1 - H 14 / 78. RY*( 2) C 6 0.75 1.77 0.033 4. BD ( 1) C 1 - H 14 /105. BD*( 1) C 1 - C 6 2.01 1.61 0.051 4. BD ( 1) C 1 - H 14 /108. BD*( 1) N 2 - C 3 6.16 1.50 0.086 4. BD ( 1) C 1 - H 14 /115. BD*( 1) C 5 - C 6 4.83 1.55 0.077 5. BD ( 1) N 2 - C 3 / 27. RY*( 1) C 1 3.26 2.44 0.080 5. BD ( 1) N 2 - C 3 / 28. RY*( 2) C 1 1.66 1.91 0.050 5. BD ( 1) N 2 - C 3 / 58. RY*( 2) C 4 1.94 2.13 0.058 5. BD ( 1) N 2 - C 3 /104. BD*( 1) C 1 - N 2 2.38 1.85 0.059 5. BD ( 1) N 2 - C 3 /107. BD*( 1) C 1 - H 14 1.71 1.86 0.050 5. BD ( 1) N 2 - C 3 /109. BD*( 1) N 2 - H 13 0.89 1.83 0.036 5. BD ( 1) N 2 - C 3 /110. BD*( 1) C 3 - C 4 1.19 1.97 0.043 5. BD ( 1) N 2 - C 3 /114. BD*( 1) C 4 - H 11 1.95 1.86 0.054 6. BD ( 1) N 2 - H 13 / 27. RY*( 1) C 1 1.98 2.24 0.059 6. BD ( 1) N 2 - H 13 / 47. RY*( 1) C 3 1.98 2.24 0.059 6. BD ( 1) N 2 - H 13 /104. BD*( 1) C 1 - N 2 0.63 1.65 0.029 6. BD ( 1) N 2 - H 13 /105. BD*( 1) C 1 - C 6 3.53 1.76 0.070 6. BD ( 1) N 2 - H 13 /108. BD*( 1) N 2 - C 3 0.63 1.65 0.029 6. BD ( 1) N 2 - H 13 /110. BD*( 1) C 3 - C 4 3.53 1.76 0.070 7. BD ( 1) C 3 - C 4 / 37. RY*( 1) N 2 1.32 2.78 0.054 7. BD ( 1) C 3 - C 4 / 39. RY*( 3) N 2 1.00 2.28 0.043 7. BD ( 1) C 3 - C 4 / 67. RY*( 1) C 5 2.48 2.30 0.068 7. BD ( 1) C 3 - C 4 / 68. RY*( 2) C 5 1.27 2.28 0.048 7. BD ( 1) C 3 - C 4 /108. BD*( 1) N 2 - C 3 1.22 1.72 0.041 7. BD ( 1) C 3 - C 4 /109. BD*( 1) N 2 - H 13 3.31 1.70 0.067 7. BD ( 1) C 3 - C 4 /112. BD*( 1) C 3 - H 12 1.71 1.72 0.049 7. BD ( 1) C 3 - C 4 /113. BD*( 1) C 4 - C 5 2.86 1.77 0.064 7. BD ( 1) C 3 - C 4 /114. BD*( 1) C 4 - H 11 1.85 1.73 0.051 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 5 - N 8 4.01 1.78 0.075 8. BD ( 2) C 3 - C 4 / 25. LP*( 1) C 5 81.97 0.32 0.168 8. BD ( 2) C 3 - C 4 / 38. RY*( 2) N 2 1.88 1.38 0.048 8. BD ( 2) C 3 - C 4 / 71. RY*( 5) C 5 0.73 2.51 0.041 8. BD ( 2) C 3 - C 4 / 73. RY*( 7) C 5 1.16 1.26 0.036 8. BD ( 2) C 3 - C 4 /106. BD*( 2) C 1 - C 6 0.55 0.54 0.016 8. BD ( 2) C 3 - C 4 /111. BD*( 2) C 3 - C 4 1.99 0.54 0.030 9. BD ( 1) C 3 - H 12 / 37. RY*( 1) N 2 1.30 2.56 0.052 9. BD ( 1) C 3 - H 12 / 57. RY*( 1) C 4 1.51 2.15 0.051 9. BD ( 1) C 3 - H 12 / 58. RY*( 2) C 4 0.75 1.77 0.033 9. BD ( 1) C 3 - H 12 /104. BD*( 1) C 1 - N 2 6.16 1.50 0.086 9. BD ( 1) C 3 - H 12 /110. BD*( 1) C 3 - C 4 2.01 1.61 0.051 9. BD ( 1) C 3 - H 12 /113. BD*( 1) C 4 - C 5 4.83 1.55 0.077 10. BD ( 1) C 4 - C 5 / 47. RY*( 1) C 3 0.53 2.27 0.031 10. BD ( 1) C 4 - C 5 / 48. RY*( 2) C 3 3.00 1.73 0.065 10. BD ( 1) C 4 - C 5 / 77. RY*( 1) C 6 1.85 2.33 0.059 10. BD ( 1) C 4 - C 5 / 88. RY*( 1) N 8 1.78 2.66 0.062 10. BD ( 1) C 4 - C 5 /110. BD*( 1) C 3 - C 4 2.42 1.80 0.059 10. BD ( 1) C 4 - C 5 /112. BD*( 1) C 3 - H 12 2.60 1.68 0.059 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 4 - H 11 1.43 1.69 0.044 10. BD ( 1) C 4 - C 5 /115. BD*( 1) C 5 - C 6 3.00 1.73 0.064 10. BD ( 1) C 4 - C 5 /116. BD*( 1) C 5 - N 8 1.90 1.74 0.051 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 6 - H 7 2.43 1.69 0.057 10. BD ( 1) C 4 - C 5 /119. BD*( 1) N 8 - H 10 3.12 1.70 0.065 11. BD ( 1) C 4 - H 11 / 47. RY*( 1) C 3 1.60 2.05 0.051 11. BD ( 1) C 4 - H 11 / 68. RY*( 2) C 5 2.03 2.02 0.057 11. BD ( 1) C 4 - H 11 /108. BD*( 1) N 2 - C 3 6.27 1.46 0.085 11. BD ( 1) C 4 - H 11 /110. BD*( 1) C 3 - C 4 1.95 1.57 0.050 11. BD ( 1) C 4 - H 11 /113. BD*( 1) C 4 - C 5 1.25 1.51 0.039 11. BD ( 1) C 4 - H 11 /115. BD*( 1) C 5 - C 6 4.69 1.51 0.075 12. BD ( 1) C 5 - C 6 / 27. RY*( 1) C 1 0.53 2.27 0.031 12. BD ( 1) C 5 - C 6 / 28. RY*( 2) C 1 3.00 1.73 0.065 12. BD ( 1) C 5 - C 6 / 57. RY*( 1) C 4 1.85 2.33 0.059 12. BD ( 1) C 5 - C 6 / 88. RY*( 1) N 8 1.78 2.66 0.062 12. BD ( 1) C 5 - C 6 /105. BD*( 1) C 1 - C 6 2.42 1.80 0.059 12. BD ( 1) C 5 - C 6 /107. BD*( 1) C 1 - H 14 2.60 1.68 0.059 12. BD ( 1) C 5 - C 6 /113. BD*( 1) C 4 - C 5 3.00 1.73 0.064 12. BD ( 1) C 5 - C 6 /114. BD*( 1) C 4 - H 11 2.43 1.69 0.057 12. BD ( 1) C 5 - C 6 /116. BD*( 1) C 5 - N 8 1.90 1.74 0.051 12. BD ( 1) C 5 - C 6 /117. BD*( 1) C 6 - H 7 1.43 1.69 0.044 12. BD ( 1) C 5 - C 6 /118. BD*( 1) N 8 - H 9 3.12 1.70 0.065 13. BD ( 1) C 5 - N 8 / 57. RY*( 1) C 4 1.13 2.52 0.048 13. BD ( 1) C 5 - N 8 / 77. RY*( 1) C 6 1.13 2.52 0.048 13. BD ( 1) C 5 - N 8 /105. BD*( 1) C 1 - C 6 1.41 1.98 0.047 13. BD ( 1) C 5 - N 8 /110. BD*( 1) C 3 - C 4 1.41 1.98 0.047 13. BD ( 1) C 5 - N 8 /113. BD*( 1) C 4 - C 5 2.22 1.92 0.058 13. BD ( 1) C 5 - N 8 /115. BD*( 1) C 5 - C 6 2.22 1.92 0.058 13. BD ( 1) C 5 - N 8 /118. BD*( 1) N 8 - H 9 0.51 1.88 0.028 13. BD ( 1) C 5 - N 8 /119. BD*( 1) N 8 - H 10 0.51 1.88 0.028 14. BD ( 1) C 6 - H 7 / 27. RY*( 1) C 1 1.60 2.05 0.051 14. BD ( 1) C 6 - H 7 / 68. RY*( 2) C 5 2.03 2.02 0.057 14. BD ( 1) C 6 - H 7 /104. BD*( 1) C 1 - N 2 6.27 1.46 0.085 14. BD ( 1) C 6 - H 7 /105. BD*( 1) C 1 - C 6 1.95 1.57 0.050 14. BD ( 1) C 6 - H 7 /113. BD*( 1) C 4 - C 5 4.69 1.51 0.075 14. BD ( 1) C 6 - H 7 /115. BD*( 1) C 5 - C 6 1.25 1.51 0.039 15. BD ( 1) N 8 - H 9 / 67. RY*( 1) C 5 2.24 2.19 0.063 15. BD ( 1) N 8 - H 9 / 68. RY*( 2) C 5 0.70 2.18 0.035 15. BD ( 1) N 8 - H 9 / 70. RY*( 4) C 5 0.62 2.55 0.036 15. BD ( 1) N 8 - H 9 /115. BD*( 1) C 5 - C 6 5.95 1.67 0.089 15. BD ( 1) N 8 - H 9 /116. BD*( 1) C 5 - N 8 0.58 1.67 0.028 16. BD ( 1) N 8 - H 10 / 67. RY*( 1) C 5 2.24 2.19 0.063 16. BD ( 1) N 8 - H 10 / 68. RY*( 2) C 5 0.70 2.18 0.035 16. BD ( 1) N 8 - H 10 / 70. RY*( 4) C 5 0.62 2.55 0.036 16. BD ( 1) N 8 - H 10 /113. BD*( 1) C 4 - C 5 5.95 1.67 0.089 16. BD ( 1) N 8 - H 10 /116. BD*( 1) C 5 - N 8 0.58 1.67 0.028 17. CR ( 1) C 1 / 39. RY*( 3) N 2 0.61 12.48 0.078 17. CR ( 1) C 1 / 77. RY*( 1) C 6 0.89 12.57 0.094 17. CR ( 1) C 1 / 78. RY*( 2) C 6 0.95 12.20 0.096 17. CR ( 1) C 1 / 80. RY*( 4) C 6 0.79 12.58 0.089 17. CR ( 1) C 1 /103. RY*( 1) H 14 0.68 11.86 0.080 17. CR ( 1) C 1 /105. BD*( 1) C 1 - C 6 0.95 12.04 0.096 17. CR ( 1) C 1 /108. BD*( 1) N 2 - C 3 1.40 11.92 0.116 17. CR ( 1) C 1 /109. BD*( 1) N 2 - H 13 0.79 11.90 0.087 17. CR ( 1) C 1 /115. BD*( 1) C 5 - C 6 0.95 11.98 0.096 17. CR ( 1) C 1 /117. BD*( 1) C 6 - H 7 0.67 11.93 0.080 18. CR ( 1) N 2 / 28. RY*( 2) C 1 2.83 16.28 0.192 18. CR ( 1) N 2 / 30. RY*( 4) C 1 0.55 16.88 0.086 18. CR ( 1) N 2 / 48. RY*( 2) C 3 2.83 16.28 0.192 18. CR ( 1) N 2 / 50. RY*( 4) C 3 0.55 16.88 0.086 19. CR ( 1) C 3 / 39. RY*( 3) N 2 0.61 12.48 0.078 19. CR ( 1) C 3 / 57. RY*( 1) C 4 0.89 12.57 0.094 19. CR ( 1) C 3 / 58. RY*( 2) C 4 0.95 12.20 0.096 19. CR ( 1) C 3 / 60. RY*( 4) C 4 0.79 12.58 0.089 19. CR ( 1) C 3 /101. RY*( 1) H 12 0.68 11.86 0.080 19. CR ( 1) C 3 /104. BD*( 1) C 1 - N 2 1.40 11.92 0.116 19. CR ( 1) C 3 /109. BD*( 1) N 2 - H 13 0.79 11.90 0.087 19. CR ( 1) C 3 /110. BD*( 1) C 3 - C 4 0.95 12.04 0.096 19. CR ( 1) C 3 /113. BD*( 1) C 4 - C 5 0.95 11.98 0.096 19. CR ( 1) C 3 /114. BD*( 1) C 4 - H 11 0.67 11.93 0.080 20. CR ( 1) C 4 / 47. RY*( 1) C 3 0.89 12.43 0.094 20. CR ( 1) C 4 / 48. RY*( 2) C 3 1.33 11.90 0.113 20. CR ( 1) C 4 / 67. RY*( 1) C 5 1.90 12.42 0.137 20. CR ( 1) C 4 / 68. RY*( 2) C 5 0.62 12.41 0.078 20. CR ( 1) C 4 /100. RY*( 1) H 11 0.62 11.83 0.077 20. CR ( 1) C 4 /108. BD*( 1) N 2 - C 3 0.71 11.84 0.082 20. CR ( 1) C 4 /112. BD*( 1) C 3 - H 12 0.81 11.84 0.087 20. CR ( 1) C 4 /115. BD*( 1) C 5 - C 6 0.91 11.90 0.093 20. CR ( 1) C 4 /116. BD*( 1) C 5 - N 8 0.89 11.90 0.092 21. CR ( 1) C 5 / 58. RY*( 2) C 4 1.71 12.20 0.129 21. CR ( 1) C 5 / 78. RY*( 2) C 6 1.71 12.20 0.129 21. CR ( 1) C 5 / 90. RY*( 3) N 8 0.74 12.57 0.086 21. CR ( 1) C 5 /105. BD*( 1) C 1 - C 6 0.61 12.04 0.077 21. CR ( 1) C 5 /110. BD*( 1) C 3 - C 4 0.61 12.04 0.077 21. CR ( 1) C 5 /114. BD*( 1) C 4 - H 11 0.63 11.93 0.078 21. CR ( 1) C 5 /117. BD*( 1) C 6 - H 7 0.63 11.93 0.078 21. CR ( 1) C 5 /118. BD*( 1) N 8 - H 9 0.84 11.94 0.090 21. CR ( 1) C 5 /119. BD*( 1) N 8 - H 10 0.84 11.94 0.090 22. CR ( 1) C 6 / 27. RY*( 1) C 1 0.89 12.43 0.094 22. CR ( 1) C 6 / 28. RY*( 2) C 1 1.33 11.90 0.113 22. CR ( 1) C 6 / 67. RY*( 1) C 5 1.90 12.42 0.137 22. CR ( 1) C 6 / 68. RY*( 2) C 5 0.62 12.41 0.078 22. CR ( 1) C 6 / 87. RY*( 1) H 7 0.62 11.83 0.077 22. CR ( 1) C 6 /104. BD*( 1) C 1 - N 2 0.71 11.84 0.082 22. CR ( 1) C 6 /107. BD*( 1) C 1 - H 14 0.81 11.84 0.087 22. CR ( 1) C 6 /113. BD*( 1) C 4 - C 5 0.91 11.90 0.093 22. CR ( 1) C 6 /116. BD*( 1) C 5 - N 8 0.89 11.90 0.092 23. CR ( 1) N 8 / 68. RY*( 2) C 5 3.06 16.74 0.202 23. CR ( 1) N 8 / 70. RY*( 4) C 5 1.65 17.10 0.150 23. CR ( 1) N 8 /113. BD*( 1) C 4 - C 5 0.87 16.23 0.106 23. CR ( 1) N 8 /115. BD*( 1) C 5 - C 6 0.87 16.23 0.106 24. LP ( 1) N 2 / 29. RY*( 3) C 1 4.86 2.11 0.101 24. LP ( 1) N 2 / 38. RY*( 2) N 2 1.60 1.40 0.047 24. LP ( 1) N 2 / 49. RY*( 3) C 3 4.86 2.11 0.101 24. LP ( 1) N 2 /106. BD*( 2) C 1 - C 6 67.92 0.56 0.184 24. LP ( 1) N 2 /111. BD*( 2) C 3 - C 4 67.92 0.56 0.184 25. LP*( 1) C 5 / 59. RY*( 3) C 4 2.61 0.91 0.071 25. LP*( 1) C 5 / 61. RY*( 5) C 4 0.51 2.23 0.049 25. LP*( 1) C 5 / 73. RY*( 7) C 5 3.70 0.93 0.086 25. LP*( 1) C 5 / 79. RY*( 3) C 6 2.61 0.91 0.071 25. LP*( 1) C 5 / 81. RY*( 5) C 6 0.51 2.23 0.049 25. LP*( 1) C 5 / 89. RY*( 2) N 8 5.09 1.03 0.105 25. LP*( 1) C 5 / 94. RY*( 7) N 8 0.55 2.21 0.051 25. LP*( 1) C 5 /106. BD*( 2) C 1 - C 6 51.81 0.21 0.137 25. LP*( 1) C 5 /111. BD*( 2) C 3 - C 4 51.81 0.21 0.137 26. LP ( 1) N 8 / 25. LP*( 1) C 5 152.38 0.34 0.234 26. LP ( 1) N 8 / 69. RY*( 3) C 5 4.37 2.54 0.101 26. LP ( 1) N 8 / 73. RY*( 7) C 5 0.70 1.27 0.028 26. LP ( 1) N 8 / 89. RY*( 2) N 8 1.10 1.37 0.037 26. LP ( 1) N 8 / 94. RY*( 7) N 8 0.56 2.55 0.036 106. BD*( 2) C 1 - C 6 / 31. RY*( 5) C 1 2.32 1.26 0.155 106. BD*( 2) C 1 - C 6 / 79. RY*( 3) C 6 1.57 0.69 0.095 106. BD*( 2) C 1 - C 6 / 81. RY*( 5) C 6 0.51 2.02 0.093 111. BD*( 2) C 3 - C 4 / 51. RY*( 5) C 3 2.32 1.26 0.155 111. BD*( 2) C 3 - C 4 / 59. RY*( 3) C 4 1.57 0.69 0.095 111. BD*( 2) C 3 - C 4 / 61. RY*( 5) C 4 0.51 2.02 0.093 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H7N2) 1. BD ( 1) C 1 - N 2 1.98820 -1.27871 47(v),108(g),117(v),78(v) 112(v),48(v),105(g),109(g) 2. BD ( 1) C 1 - C 6 1.98204 -1.14390 116(v),109(v),115(g),67(v) 117(g),107(g),37(v),68(v) 104(g),39(v) 3. BD ( 2) C 1 - C 6 1.75860 -0.52284 25(v),38(v),106(g),73(v) 71(v),111(r) 4. BD ( 1) C 1 - H 14 1.98257 -0.92135 108(v),115(v),105(g),77(v) 37(v),78(v) 5. BD ( 1) N 2 - C 3 1.98820 -1.27871 27(v),104(g),114(v),58(v) 107(v),28(v),110(g),109(g) 6. BD ( 1) N 2 - H 13 1.98732 -1.06989 105(v),110(v),27(v),47(v) 104(g),108(g) 7. BD ( 1) C 3 - C 4 1.98204 -1.14390 116(v),109(v),113(g),67(v) 114(g),112(g),37(v),68(v) 108(g),39(v) 8. BD ( 2) C 3 - C 4 1.75860 -0.52284 25(v),38(v),111(g),73(v) 71(v),106(r) 9. BD ( 1) C 3 - H 12 1.98257 -0.92135 104(v),113(v),110(g),57(v) 37(v),58(v) 10. BD ( 1) C 4 - C 5 1.97642 -1.10469 119(v),48(v),115(g),112(v) 117(v),110(g),116(g),77(v) 88(v),114(g),47(v) 11. BD ( 1) C 4 - H 11 1.97974 -0.88139 108(v),115(v),68(v),110(g) 47(v),113(g) 12. BD ( 1) C 5 - C 6 1.97642 -1.10469 118(v),28(v),113(g),107(v) 114(v),105(g),116(g),57(v) 88(v),117(g),27(v) 13. BD ( 1) C 5 - N 8 1.99290 -1.29114 113(g),115(g),105(v),110(v) 57(v),77(v),118(g),119(g) 14. BD ( 1) C 6 - H 7 1.97974 -0.88139 104(v),113(v),68(v),105(g) 27(v),115(g) 15. BD ( 1) N 8 - H 9 1.99087 -1.03954 115(v),67(v),68(v),70(v) 116(g) 16. BD ( 1) N 8 - H 10 1.99087 -1.03954 113(v),67(v),68(v),70(v) 116(g) 17. CR ( 1) C 1 1.99915 -11.34623 108(v),115(v),105(g),78(v) 77(v),109(v),80(v),103(v) 117(v),39(v) 18. CR ( 1) N 2 1.99932 -15.64582 28(v),48(v),30(v),50(v) 19. CR ( 1) C 3 1.99915 -11.34623 104(v),113(v),110(g),58(v) 57(v),109(v),60(v),101(v) 114(v),39(v) 20. CR ( 1) C 4 1.99903 -11.26629 67(v),48(v),115(v),116(v) 47(v),112(v),108(v),68(v) 100(v) 21. CR ( 1) C 5 1.99904 -11.34992 58(v),78(v),118(v),119(v) 90(v),114(v),117(v),105(v) 110(v) 22. CR ( 1) C 6 1.99903 -11.26629 67(v),28(v),113(v),116(v) 27(v),107(v),104(v),68(v) 87(v) 23. CR ( 1) N 8 1.99940 -15.59802 68(v),70(v),113(v),115(v) 24. LP ( 1) N 2 1.59207 -0.54378 106(v),111(v),29(v),49(v) 38(g) 25. LP*( 1) C 5 0.74830 -0.19998 106(v),111(v),89(v),73(g) 59(v),79(v),94(v),61(v) 81(v) 26. LP ( 1) N 8 1.74110 -0.53946 25(v),69(v),89(g),73(v) 94(g) 27. RY*( 1) C 1 0.00713 1.16563 28. RY*( 2) C 1 0.00416 0.62939 29. RY*( 3) C 1 0.00321 1.56956 30. RY*( 4) C 1 0.00047 1.23103 31. RY*( 5) C 1 0.00036 1.26867 32. RY*( 6) C 1 0.00025 2.49973 33. RY*( 7) C 1 0.00003 3.55488 34. RY*( 8) C 1 0.00001 2.54763 35. RY*( 9) C 1 0.00001 2.82087 36. RY*( 10) C 1 0.00000 1.88209 37. RY*( 1) N 2 0.00415 1.63929 38. RY*( 2) N 2 0.00191 0.85379 39. RY*( 3) N 2 0.00149 1.13592 40. RY*( 4) N 2 0.00060 1.80393 41. RY*( 5) N 2 0.00022 2.36178 42. RY*( 6) N 2 0.00007 1.64501 43. RY*( 7) N 2 0.00004 2.31066 44. RY*( 8) N 2 0.00003 2.18547 45. RY*( 9) N 2 0.00000 1.71977 46. RY*( 10) N 2 0.00000 3.93818 47. RY*( 1) C 3 0.00713 1.16563 48. RY*( 2) C 3 0.00416 0.62939 49. RY*( 3) C 3 0.00321 1.56956 50. RY*( 4) C 3 0.00047 1.23103 51. RY*( 5) C 3 0.00036 1.26867 52. RY*( 6) C 3 0.00025 2.49973 53. RY*( 7) C 3 0.00003 3.55488 54. RY*( 8) C 3 0.00001 2.54763 55. RY*( 9) C 3 0.00001 2.82087 56. RY*( 10) C 3 0.00000 1.88209 57. RY*( 1) C 4 0.00539 1.22545 58. RY*( 2) C 4 0.00288 0.85065 59. RY*( 3) C 4 0.00074 0.70507 60. RY*( 4) C 4 0.00027 1.23641 61. RY*( 5) C 4 0.00026 2.03177 62. RY*( 6) C 4 0.00006 2.46807 63. RY*( 7) C 4 0.00002 1.91013 64. RY*( 8) C 4 0.00002 2.41353 65. RY*( 9) C 4 0.00001 4.21997 66. RY*( 10) C 4 0.00001 2.56619 67. RY*( 1) C 5 0.00675 1.15402 68. RY*( 2) C 5 0.00665 1.14101 69. RY*( 3) C 5 0.00350 2.00304 70. RY*( 4) C 5 0.00086 1.50635 71. RY*( 5) C 5 0.00074 1.99095 72. RY*( 6) C 5 0.00030 2.52498 73. RY*( 7) C 5 0.00008 0.73257 74. RY*( 8) C 5 0.00008 2.16898 75. RY*( 9) C 5 0.00004 3.85366 76. RY*( 10) C 5 0.00001 2.55860 77. RY*( 1) C 6 0.00539 1.22545 78. RY*( 2) C 6 0.00288 0.85065 79. RY*( 3) C 6 0.00074 0.70507 80. RY*( 4) C 6 0.00027 1.23641 81. RY*( 5) C 6 0.00026 2.03177 82. RY*( 6) C 6 0.00006 2.46807 83. RY*( 7) C 6 0.00002 1.91013 84. RY*( 8) C 6 0.00002 2.41353 85. RY*( 9) C 6 0.00001 4.21997 86. RY*( 10) C 6 0.00001 2.56619 87. RY*( 1) H 7 0.00047 0.56009 88. RY*( 1) N 8 0.00333 1.55754 89. RY*( 2) N 8 0.00247 0.82706 90. RY*( 3) N 8 0.00037 1.21920 91. RY*( 4) N 8 0.00006 1.19522 92. RY*( 5) N 8 0.00001 1.76488 93. RY*( 6) N 8 0.00001 2.18583 94. RY*( 7) N 8 0.00000 2.00666 95. RY*( 8) N 8 0.00001 2.41104 96. RY*( 9) N 8 0.00000 4.00820 97. RY*( 10) N 8 0.00001 2.66181 98. RY*( 1) H 9 0.00083 0.54903 99. RY*( 1) H 10 0.00083 0.54903 100. RY*( 1) H 11 0.00047 0.56009 101. RY*( 1) H 12 0.00040 0.51415 102. RY*( 1) H 13 0.00128 0.53834 103. RY*( 1) H 14 0.00040 0.51415 104. BD*( 1) C 1 - N 2 0.01562 0.57595 105. BD*( 1) C 1 - C 6 0.01000 0.69107 106. BD*( 2) C 1 - C 6 0.19141 0.01356 111(r),25(v),31(g),79(g) 81(g) 107. BD*( 1) C 1 - H 14 0.00744 0.57861 108. BD*( 1) N 2 - C 3 0.01562 0.57595 109. BD*( 1) N 2 - H 13 0.01115 0.55347 110. BD*( 1) C 3 - C 4 0.01000 0.69107 111. BD*( 2) C 3 - C 4 0.19141 0.01356 106(r),25(v),51(g),59(g) 61(g) 112. BD*( 1) C 3 - H 12 0.00744 0.57861 113. BD*( 1) C 4 - C 5 0.01935 0.62893 114. BD*( 1) C 4 - H 11 0.00811 0.58451 115. BD*( 1) C 5 - C 6 0.01935 0.62893 116. BD*( 1) C 5 - N 8 0.01295 0.63217 117. BD*( 1) C 6 - H 7 0.00811 0.58451 118. BD*( 1) N 8 - H 9 0.00517 0.59329 119. BD*( 1) N 8 - H 10 0.00517 0.59329 ------------------------------- Total Lewis 48.62436 ( 97.2487%) Valence non-Lewis 1.28660 ( 2.5732%) Rydberg non-Lewis 0.08905 ( 0.1781%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C5H7N2(1+)\ZDANOVSKAIA\21-Mar -2019\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\4-aminopyridine + H (ringN)\\1,1\C\N,1,1.357129152\C,2,1.357129152 ,1,121.8519754\C,3,1.372437501,2,120.2220608,1,0.,0\C,4,1.418716001,3, 120.0441517,2,0.,0\C,1,1.372437501,2,120.2220608,3,0.,0\H,6,1.08553022 7,1,119.0292398,2,180.,0\N,5,1.33974,6,121.1922001,1,180.,0\H,8,1.0126 74543,5,121.6047705,6,180.,0\H,8,1.012674543,5,121.6047705,6,0.,0\H,4, 1.085530227,5,120.9266085,6,180.,0\H,3,1.084350347,4,122.9791335,5,180 .,0\H,2,1.018046,1,119.0740123,6,180.,0\H,1,1.084350347,2,116.7988058, 3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-302.1228505\MP2=-303 .0646145\RMSD=5.294e-09\PG=C02V [C2(H1N1C1N1),SGV(C4H6)]\\@ I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 42.8 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 09:26:10 2019.