Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350782/Gau-14392.inp" -scrdir="/scratch/webmo-13362/350782/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14393. 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. 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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 ****************************************** ---------------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=Water) 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=1,70=2201,72=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; --------------- 2H-123-triazole --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 N 3 B3 2 A2 1 D1 0 N 1 B4 2 A3 3 D2 0 H 4 B5 5 A4 1 D3 0 H 2 B6 1 A5 5 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.39398 B2 1.35339 B3 1.33315 B4 1.35339 B5 1.01597 B6 1.08094 B7 1.08094 A1 109.02489 A2 102.35408 A3 109.02489 A4 121.37898 A5 130.32454 A6 130.32454 D1 0. D2 0. D3 180. D4 180. D5 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.393982 3 7 0 1.279462 0.000000 1.835158 4 7 0 1.973629 0.000000 0.696991 5 7 0 1.279462 0.000000 -0.441176 6 1 0 2.989598 0.000000 0.696991 7 1 0 -0.824097 0.000000 2.093474 8 1 0 -0.824097 0.000000 -0.699492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393982 0.000000 3 N 2.237147 1.353388 0.000000 4 N 2.093086 2.093086 1.333151 0.000000 5 N 1.353388 2.237147 2.276334 1.333151 0.000000 6 H 3.069771 3.069771 2.054261 1.015969 2.054261 7 H 2.249838 1.080937 2.119360 3.126889 3.293844 8 H 1.080937 2.249838 3.293844 3.126889 2.119360 6 7 8 6 H 0.000000 7 H 4.061334 0.000000 8 H 4.061334 2.792966 0.000000 Stoichiometry C2H3N3 Framework group C2V[C2(NH),SGV(C2H2N2)] Deg. of freedom 7 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 0.696991 -0.918591 2 6 0 0.000000 -0.696991 -0.918591 3 7 0 0.000000 -1.138167 0.360871 4 7 0 0.000000 0.000000 1.055038 5 7 0 0.000000 1.138167 0.360871 6 1 0 0.000000 0.000000 2.071007 7 1 0 0.000000 -1.396483 -1.742688 8 1 0 0.000000 1.396483 -1.742688 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1276660 9.7432217 4.9658625 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4173511460D+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 **** 4 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4173511460D+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 **** 6 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 **** 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 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 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 34 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 81 basis functions, 152 primitive gaussians, 81 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 164.4898963696 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 8. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.696991 -0.918591 2 C 2 1.9255 1.100 0.000000 -0.696991 -0.918591 3 N 3 1.8300 1.100 0.000000 -1.138167 0.360871 4 N 4 1.8300 1.100 0.000000 0.000000 1.055038 5 N 5 1.8300 1.100 0.000000 1.138167 0.360871 6 H 6 1.4430 1.100 0.000000 0.000000 2.071007 7 H 7 1.4430 1.100 0.000000 -1.396483 -1.742688 8 H 8 1.4430 1.100 0.000000 1.396483 -1.742688 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 1.74D-03 NBF= 34 9 11 27 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 34 9 11 27 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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=9307690. 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. Inv3: Mode=1 IEnd= 2193075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 128. Iteration 1 A*A^-1 deviation from orthogonality is 6.37D-15 for 798 209. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 165. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-08 for 805 782. Iteration 2 A*A^-1 deviation from unit magnitude is 9.66D-15 for 54. Iteration 2 A*A^-1 deviation from orthogonality is 4.62D-15 for 568 20. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 224. Iteration 2 A^-1*A deviation from orthogonality is 4.52D-16 for 593 334. Error on total polarization charges = 0.00436 SCF Done: E(RHF) = -240.778035736 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0036 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: 6 81 NBasis= 81 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 76 NOA= 13 NOB= 13 NVA= 63 NVB= 63 Fully in-core method, ICMem= 18116790. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3669109383D-01 E2= -0.1043953944D+00 alpha-beta T2 = 0.1876805925D+00 E2= -0.5468601013D+00 beta-beta T2 = 0.3669109383D-01 E2= -0.1043953944D+00 ANorm= 0.1122970516D+01 E2 = -0.7556508901D+00 EUMP2 = -0.24153368662566D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.69268 -15.62920 -15.62914 -11.27158 -11.27040 Alpha occ. eigenvalues -- -1.44476 -1.19189 -1.10292 -0.86079 -0.83567 Alpha occ. eigenvalues -- -0.74636 -0.64604 -0.62231 -0.61346 -0.51076 Alpha occ. eigenvalues -- -0.48204 -0.39958 -0.37874 Alpha virt. eigenvalues -- 0.13800 0.21960 0.23739 0.29656 0.30600 Alpha virt. eigenvalues -- 0.38135 0.40485 0.44447 0.56426 0.64130 Alpha virt. eigenvalues -- 0.72782 0.76621 0.83598 0.84811 0.85036 Alpha virt. eigenvalues -- 0.89508 0.91165 0.91425 0.92217 0.97437 Alpha virt. eigenvalues -- 1.04547 1.05097 1.06411 1.08054 1.08297 Alpha virt. eigenvalues -- 1.17267 1.19494 1.23099 1.24582 1.42854 Alpha virt. eigenvalues -- 1.57091 1.57099 1.61438 1.63249 1.68647 Alpha virt. eigenvalues -- 1.73253 1.81801 1.85093 2.00296 2.14862 Alpha virt. eigenvalues -- 2.20821 2.34207 2.42251 2.45558 2.51879 Alpha virt. eigenvalues -- 2.54067 2.58098 2.65125 2.70620 2.72003 Alpha virt. eigenvalues -- 2.89509 2.92881 2.95034 3.03579 3.07016 Alpha virt. eigenvalues -- 3.26232 3.28107 3.39760 3.98467 4.23235 Alpha virt. eigenvalues -- 4.41572 4.50545 4.76153 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -15.69268 -15.62920 -15.62914 -11.27158 -11.27040 1 1 C 1S -0.00001 0.00001 0.00001 0.70381 0.70418 2 2S -0.00012 -0.00021 0.00017 0.01930 0.01950 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00001 0.00000 0.00011 0.00011 -0.00022 5 2PZ -0.00005 -0.00004 0.00002 0.00047 0.00054 6 3S -0.00017 -0.00382 0.00101 -0.00415 -0.01080 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -0.00013 0.00126 -0.00025 -0.00026 0.00243 9 3PZ 0.00008 -0.00182 0.00071 0.00001 -0.00047 10 4XX -0.00004 0.00008 -0.00007 -0.00187 -0.00169 11 4YY 0.00002 0.00008 -0.00007 -0.00155 -0.00088 12 4ZZ 0.00006 0.00039 -0.00033 -0.00136 -0.00092 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 -0.00002 0.00004 -0.00012 0.00002 -0.00008 16 2 C 1S -0.00001 -0.00001 0.00001 0.70381 -0.70418 17 2S -0.00012 0.00021 0.00017 0.01930 -0.01950 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00001 0.00000 -0.00011 -0.00011 -0.00022 20 2PZ -0.00005 0.00004 0.00002 0.00047 -0.00054 21 3S -0.00017 0.00382 0.00101 -0.00415 0.01080 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00013 0.00126 0.00025 0.00026 0.00243 24 3PZ 0.00008 0.00182 0.00071 0.00001 0.00047 25 4XX -0.00004 -0.00008 -0.00007 -0.00187 0.00169 26 4YY 0.00002 -0.00008 -0.00007 -0.00155 0.00088 27 4ZZ 0.00006 -0.00039 -0.00033 -0.00136 0.00092 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 0.00002 0.00004 0.00012 -0.00002 -0.00008 31 3 N 1S 0.00629 0.70377 0.70371 -0.00020 0.00026 32 2S 0.00028 0.01734 0.01710 0.00020 -0.00006 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY 0.00020 0.00161 0.00151 -0.00001 0.00007 35 2PZ 0.00014 -0.00033 -0.00033 -0.00004 -0.00002 36 3S 0.00124 -0.00350 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0.60254 49 2PY 0.00000 0.00000 0.00000 0.44420 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.50282 51 3S -0.03231 0.31423 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.23815 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09657 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.15648 55 4XX -0.00007 -0.00763 0.00000 0.00000 0.00000 56 4YY -0.00051 0.00412 0.00000 0.00000 0.00000 57 4ZZ -0.00086 0.01443 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 N 1S 0.00000 -0.00006 0.00000 -0.00050 -0.00020 62 2S -0.00007 0.00216 0.00000 0.01197 0.00474 63 2PX 0.00000 0.00000 0.00945 0.00000 0.00000 64 2PY -0.00078 0.01997 0.00000 0.03858 0.01986 65 2PZ -0.00026 0.00623 0.00000 0.02132 0.00202 66 3S 0.00183 -0.02474 0.00000 0.00644 0.00189 67 3PX 0.00000 0.00000 0.01661 0.00000 0.00000 68 3PY -0.00170 0.01990 0.00000 0.01560 0.01142 69 3PZ -0.00012 0.00091 0.00000 0.00510 -0.00359 70 4XX 0.00000 -0.00025 0.00000 -0.00072 -0.00031 71 4YY -0.00027 0.00450 0.00000 0.00468 0.00551 72 4ZZ 0.00001 -0.00025 0.00000 -0.00029 -0.00027 73 4XY 0.00000 0.00000 0.00354 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00141 0.00000 0.00000 75 4YZ -0.00022 0.00283 0.00000 0.00425 0.00036 76 6 H 1S -0.00199 0.03261 0.00000 0.00000 0.08770 77 2S -0.00012 0.00137 0.00000 0.00000 0.01429 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00012 0.00000 0.00003 0.00015 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00012 0.00000 0.00003 0.00015 51 52 53 54 55 51 3S 0.45474 52 3PX 0.00000 0.35691 53 3PY 0.00000 0.00000 0.08245 54 3PZ 0.00000 0.00000 0.00000 0.18547 55 4XX -0.00730 0.00000 0.00000 0.00000 0.00042 56 4YY -0.00073 0.00000 0.00000 0.00000 -0.00013 57 4ZZ 0.01804 0.00000 0.00000 0.00000 -0.00019 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 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 N 1S 0.00159 0.00000 -0.00043 -0.00028 0.00000 62 2S -0.01818 0.00000 0.00453 0.00283 -0.00014 63 2PX 0.00000 0.01913 0.00000 0.00000 0.00000 64 2PY 0.02777 0.00000 0.01033 0.01717 -0.00033 65 2PZ 0.00726 0.00000 0.01502 -0.00514 -0.00011 66 3S -0.10114 0.00000 -0.00611 -0.00567 0.00014 67 3PX 0.00000 0.02871 0.00000 0.00000 0.00000 68 3PY 0.03157 0.00000 -0.00062 0.01326 -0.00048 69 3PZ -0.00189 0.00000 0.00668 -0.01151 -0.00010 70 4XX -0.00066 0.00000 -0.00126 -0.00086 0.00002 71 4YY 0.00635 0.00000 0.00311 0.00514 -0.00008 72 4ZZ -0.00051 0.00000 -0.00063 -0.00139 0.00001 73 4XY 0.00000 0.00321 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00164 0.00000 0.00000 0.00000 75 4YZ 0.00160 0.00000 0.00053 -0.00041 -0.00004 76 6 H 1S 0.06392 0.00000 0.00000 0.08737 -0.00036 77 2S 0.00709 0.00000 0.00000 0.02491 0.00005 78 7 H 1S 0.00010 0.00000 0.00009 0.00020 0.00000 79 2S 0.00131 0.00000 0.00043 0.00144 0.00000 80 8 H 1S 0.00010 0.00000 0.00009 0.00020 0.00000 81 2S 0.00131 0.00000 0.00043 0.00144 0.00000 56 57 58 59 60 56 4YY 0.00369 57 4ZZ -0.00101 0.00544 58 4XY 0.00000 0.00000 0.00257 59 4XZ 0.00000 0.00000 0.00000 0.00057 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00288 61 5 N 1S -0.00029 0.00003 0.00000 0.00000 -0.00020 62 2S 0.00422 -0.00087 0.00000 0.00000 0.00223 63 2PX 0.00000 0.00000 0.00349 0.00066 0.00000 64 2PY -0.00122 0.00235 0.00000 0.00000 0.00545 65 2PZ 0.00483 -0.00038 0.00000 0.00000 -0.00012 66 3S 0.00798 -0.00528 0.00000 0.00000 0.00081 67 3PX 0.00000 0.00000 0.00372 0.00051 0.00000 68 3PY -0.00215 0.00346 0.00000 0.00000 0.00091 69 3PZ 0.00407 -0.00201 0.00000 0.00000 0.00038 70 4XX -0.00002 -0.00002 0.00000 0.00000 -0.00011 71 4YY 0.00017 0.00009 0.00000 0.00000 0.00046 72 4ZZ -0.00037 0.00009 0.00000 0.00000 0.00002 73 4XY 0.00000 0.00000 0.00034 0.00015 0.00000 74 4XZ 0.00000 0.00000 -0.00019 -0.00001 0.00000 75 4YZ 0.00042 -0.00004 0.00000 0.00000 0.00002 76 6 H 1S -0.00190 0.01314 0.00000 0.00000 0.00000 77 2S -0.00237 0.00365 0.00000 0.00000 0.00000 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S -0.00001 -0.00001 0.00000 0.00000 -0.00002 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S -0.00001 -0.00001 0.00000 0.00000 -0.00002 61 62 63 64 65 61 5 N 1S 2.07330 62 2S -0.03306 0.42325 63 2PX 0.00000 0.00000 0.41566 64 2PY 0.00000 0.00000 0.00000 0.54517 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.46786 66 3S -0.04218 0.39433 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.16219 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.17860 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.12278 70 4XX -0.00014 -0.00471 0.00000 0.00000 0.00000 71 4YY -0.00011 -0.00454 0.00000 0.00000 0.00000 72 4ZZ -0.00039 0.00288 0.00000 0.00000 0.00000 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 0.00000 0.00000 76 6 H 1S 0.00000 -0.00014 0.00000 -0.00012 -0.00042 77 2S 0.00007 -0.00112 0.00000 -0.00010 -0.00308 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00000 0.00000 0.00000 0.00015 0.00012 80 8 H 1S 0.00000 -0.00011 0.00000 -0.00001 -0.00020 81 2S 0.00019 -0.00276 0.00000 0.00000 -0.00228 66 67 68 69 70 66 3S 0.69186 67 3PX 0.00000 0.23968 68 3PY 0.00000 0.00000 0.22958 69 3PZ 0.00000 0.00000 0.00000 0.13451 70 4XX -0.00194 0.00000 0.00000 0.00000 0.00072 71 4YY -0.01550 0.00000 0.00000 0.00000 -0.00041 72 4ZZ 0.00274 0.00000 0.00000 0.00000 -0.00005 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 0.00000 0.00000 76 6 H 1S -0.00352 0.00000 -0.00086 -0.00589 0.00000 77 2S -0.00456 0.00000 0.00076 -0.00801 0.00002 78 7 H 1S 0.00000 0.00000 0.00006 0.00007 0.00000 79 2S -0.00039 0.00000 0.00141 0.00107 0.00000 80 8 H 1S -0.00333 0.00000 -0.00033 -0.00290 0.00000 81 2S -0.01170 0.00000 -0.00018 -0.00580 0.00006 71 72 73 74 75 71 4YY 0.00440 72 4ZZ -0.00030 0.00137 73 4XY 0.00000 0.00000 0.00261 74 4XZ 0.00000 0.00000 0.00000 0.00172 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00342 76 6 H 1S -0.00006 0.00014 0.00000 0.00000 -0.00001 77 2S -0.00028 0.00044 0.00000 0.00000 -0.00017 78 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 79 2S 0.00002 0.00000 0.00000 0.00000 0.00000 80 8 H 1S 0.00000 0.00005 0.00000 0.00000 0.00002 81 2S 0.00004 0.00006 0.00000 0.00000 0.00008 76 77 78 79 80 76 6 H 1S 0.18443 77 2S 0.02927 0.01631 78 7 H 1S 0.00000 0.00000 0.20411 79 2S 0.00000 -0.00005 0.07068 0.06235 80 8 H 1S 0.00000 0.00000 0.00000 0.00007 0.20411 81 2S 0.00000 -0.00005 0.00007 0.00069 0.07068 81 81 2S 0.06235 Gross orbital populations: 1 1 1 C 1S 1.99645 2 2S 0.67205 3 2PX 0.55228 4 2PY 0.74029 5 2PZ 0.69690 6 3S 0.46132 7 3PX 0.46296 8 3PY 0.21437 9 3PZ 0.17860 10 4XX -0.01934 11 4YY 0.02706 12 4ZZ 0.03397 13 4XY 0.00648 14 4XZ 0.00806 15 4YZ 0.02071 16 2 C 1S 1.99645 17 2S 0.67205 18 2PX 0.55228 19 2PY 0.74029 20 2PZ 0.69690 21 3S 0.46132 22 3PX 0.46296 23 3PY 0.21437 24 3PZ 0.17860 25 4XX -0.01934 26 4YY 0.02706 27 4ZZ 0.03397 28 4XY 0.00648 29 4XZ 0.00806 30 4YZ 0.02071 31 3 N 1S 1.99617 32 2S 0.81484 33 2PX 0.65419 34 2PY 0.85411 35 2PZ 0.77154 36 3S 0.90444 37 3PX 0.52693 38 3PY 0.42480 39 3PZ 0.30272 40 4XX -0.01108 41 4YY 0.00711 42 4ZZ 0.01530 43 4XY 0.01045 44 4XZ 0.01153 45 4YZ 0.02022 46 4 N 1S 1.99544 47 2S 0.77503 48 2PX 0.88862 49 2PY 0.73955 50 2PZ 0.81786 51 3S 0.67778 52 3PX 0.62373 53 3PY 0.21347 54 3PZ 0.40210 55 4XX -0.01723 56 4YY 0.03352 57 4ZZ 0.05354 58 4XY 0.01793 59 4XZ 0.00397 60 4YZ 0.02286 61 5 N 1S 1.99617 62 2S 0.81484 63 2PX 0.65419 64 2PY 0.85411 65 2PZ 0.77154 66 3S 0.90444 67 3PX 0.52693 68 3PY 0.42480 69 3PZ 0.30272 70 4XX -0.01108 71 4YY 0.00711 72 4ZZ 0.01530 73 4XY 0.01045 74 4XZ 0.01153 75 4YZ 0.02022 76 6 H 1S 0.47404 77 2S 0.06883 78 7 H 1S 0.51663 79 2S 0.23241 80 8 H 1S 0.51663 81 2S 0.23241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.864945 0.553265 -0.057523 -0.151003 0.475175 0.004064 2 C 0.553265 4.864945 0.475175 -0.151003 -0.057523 0.004064 3 N -0.057523 0.475175 6.755513 0.291665 -0.108037 -0.026894 4 N -0.151003 -0.151003 0.291665 6.629834 0.291665 0.329361 5 N 0.475175 -0.057523 -0.108037 0.291665 6.755513 -0.026894 6 H 0.004064 0.004064 -0.026894 0.329361 -0.026894 0.259267 7 H -0.023258 0.386499 -0.029114 0.003828 0.002492 -0.000050 8 H 0.386499 -0.023258 0.002492 0.003828 -0.029114 -0.000050 7 8 1 C -0.023258 0.386499 2 C 0.386499 -0.023258 3 N -0.029114 0.002492 4 N 0.003828 0.003828 5 N 0.002492 -0.029114 6 H -0.000050 -0.000050 7 H 0.407812 0.000824 8 H 0.000824 0.407812 Mulliken charges: 1 1 C -0.052166 2 C -0.052166 3 N -0.303278 4 N -0.248176 5 N -0.303278 6 H 0.457132 7 H 0.250965 8 H 0.250965 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.198800 2 C 0.198800 3 N -0.303278 4 N 0.208956 5 N -0.303278 Electronic spatial extent (au): = 268.8183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4137 Tot= 0.4137 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.5864 YY= -33.5059 ZZ= -19.0384 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8762 YY= -5.7956 ZZ= 8.6719 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 11.8967 XYY= 0.0000 XXY= 0.0000 XXZ= 1.9100 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.5784 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.2009 YYYY= -178.1652 ZZZZ= -108.7099 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -33.9059 XXZZ= -33.1689 YYZZ= -46.1007 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.644898963696D+02 E-N=-8.919491677023D+02 KE= 2.399033698486D+02 Symmetry A1 KE= 1.408995029056D+02 Symmetry A2 KE= 3.010076698550D+00 Symmetry B1 KE= 5.319907308716D+00 Symmetry B2 KE= 9.067388293577D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -15.692676 22.079979 2 (B2)--O -15.629198 22.091741 3 (A1)--O -15.629136 22.091433 4 (A1)--O -11.271580 15.994351 5 (B2)--O -11.270399 16.010228 6 (A1)--O -1.444759 1.895692 7 (B2)--O -1.191889 2.134549 8 (A1)--O -1.102923 1.812657 9 (A1)--O -0.860792 1.672123 10 (B2)--O -0.835675 1.660935 11 (A1)--O -0.746356 1.590734 12 (B1)--O -0.646040 1.320713 13 (A1)--O -0.622312 1.483628 14 (B2)--O -0.613459 1.471945 15 (A1)--O -0.510760 1.829156 16 (B2)--O -0.482041 1.967543 17 (A2)--O -0.399579 1.505038 18 (B1)--O -0.378744 1.339240 19 (B1)--V 0.137995 1.866382 20 (A2)--V 0.219602 1.405200 21 (A1)--V 0.237386 1.017154 22 (A1)--V 0.296559 0.868866 23 (B2)--V 0.306004 0.959715 24 (A1)--V 0.381351 1.416490 25 (B2)--V 0.404847 1.747736 26 (A1)--V 0.444468 2.317997 27 (B2)--V 0.564264 1.792303 28 (B2)--V 0.641301 2.027638 29 (A1)--V 0.727816 1.596470 30 (B1)--V 0.766212 2.088922 31 (B2)--V 0.835981 2.374512 32 (A1)--V 0.848113 2.633583 33 (A2)--V 0.850356 2.267717 34 (A1)--V 0.895081 2.172584 35 (A1)--V 0.911647 2.872352 36 (B2)--V 0.914247 2.912263 37 (B1)--V 0.922167 2.687778 38 (A1)--V 0.974370 2.047690 39 (A2)--V 1.045470 2.843808 40 (B2)--V 1.050972 2.447387 41 (B1)--V 1.064107 2.869734 42 (A1)--V 1.080540 2.664094 43 (B2)--V 1.082974 2.812031 44 (A1)--V 1.172674 2.976275 45 (B2)--V 1.194938 2.626420 46 (B2)--V 1.230987 2.754656 47 (A1)--V 1.245816 2.402165 48 (B2)--V 1.428543 2.571260 49 (B1)--V 1.570913 2.524644 50 (A1)--V 1.570991 2.462819 51 (A2)--V 1.614384 2.553608 52 (B1)--V 1.632491 2.525361 53 (A1)--V 1.686470 2.542368 54 (B2)--V 1.732528 2.488052 55 (A2)--V 1.818006 2.799839 56 (B1)--V 1.850929 2.854467 57 (A1)--V 2.002956 3.070559 58 (A1)--V 2.148618 3.186690 59 (B2)--V 2.208210 3.510906 60 (A1)--V 2.342065 3.829588 61 (A1)--V 2.422509 3.773892 62 (B2)--V 2.455577 3.865711 63 (B1)--V 2.518790 3.426592 64 (A2)--V 2.540666 3.482997 65 (B2)--V 2.580984 3.829165 66 (A1)--V 2.651246 3.879892 67 (A2)--V 2.706196 3.627331 68 (B1)--V 2.720028 3.636994 69 (B2)--V 2.895090 4.393714 70 (A2)--V 2.928809 3.867826 71 (A1)--V 2.950337 4.329591 72 (B2)--V 3.035792 4.629584 73 (A1)--V 3.070157 4.592581 74 (B2)--V 3.262321 4.639474 75 (A1)--V 3.281072 4.627744 76 (B2)--V 3.397601 4.909700 77 (A1)--V 3.984666 9.760471 78 (B2)--V 4.232353 10.168686 79 (A1)--V 4.415725 10.219361 80 (A1)--V 4.505445 10.014694 81 (B2)--V 4.761534 10.139969 Total kinetic energy from orbitals= 2.399033698486D+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: 2H-123-triazole Storage needed: 20091 in NPA, 26566 in NBO ( 33554048 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99924 -11.12996 2 C 1 S Val( 2S) 0.96625 -0.20060 3 C 1 S Ryd( 3S) 0.00216 1.11982 4 C 1 S Ryd( 4S) 0.00005 4.40094 5 C 1 px Val( 2p) 1.02241 -0.08463 6 C 1 px Ryd( 3p) 0.00256 0.79908 7 C 1 py Val( 2p) 1.08376 -0.03491 8 C 1 py Ryd( 3p) 0.00822 0.95822 9 C 1 pz Val( 2p) 0.99075 -0.00640 10 C 1 pz Ryd( 3p) 0.00769 1.03888 11 C 1 dxy Ryd( 3d) 0.00095 2.18478 12 C 1 dxz Ryd( 3d) 0.00110 2.31805 13 C 1 dyz Ryd( 3d) 0.00164 2.75425 14 C 1 dx2y2 Ryd( 3d) 0.00086 2.66302 15 C 1 dz2 Ryd( 3d) 0.00148 2.75271 16 C 2 S Cor( 1S) 1.99924 -11.12996 17 C 2 S Val( 2S) 0.96625 -0.20060 18 C 2 S Ryd( 3S) 0.00216 1.11982 19 C 2 S Ryd( 4S) 0.00005 4.40094 20 C 2 px Val( 2p) 1.02241 -0.08463 21 C 2 px Ryd( 3p) 0.00256 0.79908 22 C 2 py Val( 2p) 1.08376 -0.03491 23 C 2 py Ryd( 3p) 0.00822 0.95822 24 C 2 pz Val( 2p) 0.99075 -0.00640 25 C 2 pz Ryd( 3p) 0.00769 1.03888 26 C 2 dxy Ryd( 3d) 0.00095 2.18478 27 C 2 dxz Ryd( 3d) 0.00110 2.31805 28 C 2 dyz Ryd( 3d) 0.00164 2.75425 29 C 2 dx2y2 Ryd( 3d) 0.00086 2.66302 30 C 2 dz2 Ryd( 3d) 0.00148 2.75271 31 N 3 S Cor( 1S) 1.99953 -15.44153 32 N 3 S Val( 2S) 1.43711 -0.69296 33 N 3 S Ryd( 3S) 0.00098 1.77762 34 N 3 S Ryd( 4S) 0.00002 4.11423 35 N 3 px Val( 2p) 1.19955 -0.20098 36 N 3 px Ryd( 3p) 0.00175 1.02391 37 N 3 py Val( 2p) 1.42716 -0.26474 38 N 3 py Ryd( 3p) 0.00435 1.02580 39 N 3 pz Val( 2p) 1.20283 -0.18985 40 N 3 pz Ryd( 3p) 0.00610 1.13104 41 N 3 dxy Ryd( 3d) 0.00430 2.03454 42 N 3 dxz Ryd( 3d) 0.00168 2.03897 43 N 3 dyz Ryd( 3d) 0.00478 2.50204 44 N 3 dx2y2 Ryd( 3d) 0.00477 2.35625 45 N 3 dz2 Ryd( 3d) 0.00230 2.45494 46 N 4 S Cor( 1S) 1.99959 -15.53585 47 N 4 S Val( 2S) 1.22270 -0.64837 48 N 4 S Ryd( 3S) 0.00182 1.28223 49 N 4 S Ryd( 4S) 0.00011 4.14478 50 N 4 px Val( 2p) 1.52559 -0.35681 51 N 4 px Ryd( 3p) 0.00336 0.95093 52 N 4 py Val( 2p) 1.07026 -0.20380 53 N 4 py Ryd( 3p) 0.00936 1.00314 54 N 4 pz Val( 2p) 1.34984 -0.31025 55 N 4 pz Ryd( 3p) 0.00448 1.45440 56 N 4 dxy Ryd( 3d) 0.00196 2.46488 57 N 4 dxz Ryd( 3d) 0.00048 2.19633 58 N 4 dyz Ryd( 3d) 0.00133 2.88936 59 N 4 dx2y2 Ryd( 3d) 0.00074 2.82383 60 N 4 dz2 Ryd( 3d) 0.00255 2.78256 61 N 5 S Cor( 1S) 1.99953 -15.44153 62 N 5 S Val( 2S) 1.43711 -0.69296 63 N 5 S Ryd( 3S) 0.00098 1.77762 64 N 5 S Ryd( 4S) 0.00002 4.11423 65 N 5 px Val( 2p) 1.19955 -0.20098 66 N 5 px Ryd( 3p) 0.00175 1.02391 67 N 5 py Val( 2p) 1.42716 -0.26474 68 N 5 py Ryd( 3p) 0.00435 1.02580 69 N 5 pz Val( 2p) 1.20283 -0.18985 70 N 5 pz Ryd( 3p) 0.00610 1.13104 71 N 5 dxy Ryd( 3d) 0.00430 2.03454 72 N 5 dxz Ryd( 3d) 0.00168 2.03897 73 N 5 dyz Ryd( 3d) 0.00478 2.50204 74 N 5 dx2y2 Ryd( 3d) 0.00477 2.35625 75 N 5 dz2 Ryd( 3d) 0.00230 2.45494 76 H 6 S Val( 1S) 0.53127 0.30505 77 H 6 S Ryd( 2S) 0.00071 0.63535 78 H 7 S Val( 1S) 0.75038 0.20072 79 H 7 S Ryd( 2S) 0.00019 0.67986 80 H 8 S Val( 1S) 0.75038 0.20072 81 H 8 S Ryd( 2S) 0.00019 0.67986 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.08914 1.99924 4.06317 0.02672 6.08914 C 2 -0.08914 1.99924 4.06317 0.02672 6.08914 N 3 -0.29721 1.99953 5.26664 0.03104 7.29721 N 4 -0.19418 1.99959 5.16840 0.02620 7.19418 N 5 -0.29721 1.99953 5.26664 0.03104 7.29721 H 6 0.46802 0.00000 0.53127 0.00071 0.53198 H 7 0.24943 0.00000 0.75038 0.00019 0.75057 H 8 0.24943 0.00000 0.75038 0.00019 0.75057 ======================================================================= * Total * 0.00000 9.99713 25.86005 0.14282 36.00000 Natural Population -------------------------------------------------------- Core 9.99713 ( 99.9713% of 10) Valence 25.86005 ( 99.4617% of 26) Natural Minimal Basis 35.85718 ( 99.6033% of 36) Natural Rydberg Basis 0.14282 ( 0.3967% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 3.10)3p( 0.02)3d( 0.01) C 2 [core]2S( 0.97)2p( 3.10)3p( 0.02)3d( 0.01) N 3 [core]2S( 1.44)2p( 3.83)3p( 0.01)3d( 0.02) N 4 [core]2S( 1.22)2p( 3.95)3p( 0.02)3d( 0.01) N 5 [core]2S( 1.44)2p( 3.83)3p( 0.01)3d( 0.02) H 6 1S( 0.53) H 7 1S( 0.75) H 8 1S( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.97640 2.02360 5 9 0 4 2 2 0.49 2(2) 1.90 33.97640 2.02360 5 9 0 4 2 2 0.49 3(1) 1.80 35.02568 0.97432 5 10 0 3 1 2 0.39 4(2) 1.80 35.02568 0.97432 5 10 0 3 1 2 0.39 5(1) 1.70 35.02568 0.97432 5 10 0 3 1 2 0.39 6(2) 1.70 35.02568 0.97432 5 10 0 3 1 2 0.39 7(1) 1.60 35.02568 0.97432 5 10 0 3 1 2 0.39 8(2) 1.60 34.60832 1.39168 5 10 0 3 1 2 0.49 9(3) 1.60 35.02568 0.97432 5 10 0 3 1 2 0.39 10(1) 1.50 35.02568 0.97432 5 10 0 3 0 2 0.39 11(2) 1.50 34.61527 1.38473 5 10 0 3 0 2 0.49 12(3) 1.50 35.02568 0.97432 5 10 0 3 0 2 0.39 13(1) 1.80 35.02568 0.97432 5 10 0 3 1 2 0.39 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99714 ( 99.971% of 10) Valence Lewis 25.02854 ( 96.264% of 26) ================== ============================ Total Lewis 35.02568 ( 97.294% of 36) ----------------------------------------------------- Valence non-Lewis 0.91474 ( 2.541% of 36) Rydberg non-Lewis 0.05958 ( 0.166% of 36) ================== ============================ Total non-Lewis 0.97432 ( 2.706% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99151) BD ( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 36.20%)p 1.76( 63.70%)d 0.00( 0.10%) 0.0001 0.6016 -0.0004 0.0018 0.0000 0.0000 -0.7926 -0.0193 -0.0823 -0.0399 0.0000 0.0000 -0.0005 -0.0271 -0.0173 ( 50.00%) 0.7071* C 2 s( 36.20%)p 1.76( 63.70%)d 0.00( 0.10%) 0.0001 0.6016 -0.0004 0.0018 0.0000 0.0000 0.7926 0.0193 -0.0823 -0.0399 0.0000 0.0000 0.0005 -0.0271 -0.0173 2. (1.98641) BD ( 1) C 1 - N 5 ( 39.99%) 0.6324* C 1 s( 28.52%)p 2.50( 71.35%)d 0.00( 0.13%) 0.0000 0.5335 -0.0256 -0.0007 0.0000 0.0000 0.3199 0.0702 0.7776 0.0396 0.0000 0.0000 0.0179 -0.0020 0.0309 ( 60.01%) 0.7746* N 5 s( 36.43%)p 1.73( 63.20%)d 0.01( 0.37%) -0.0001 0.6035 -0.0043 -0.0012 0.0000 0.0000 -0.1584 0.0257 -0.7783 -0.0205 0.0000 0.0000 0.0439 -0.0161 0.0389 3. (1.83522) BD ( 2) C 1 - N 5 ( 43.77%) 0.6616* C 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0336 0.0000 0.0000 0.0000 0.0000 -0.0050 0.0363 0.0000 0.0000 0.0000 ( 56.23%) 0.7499* N 5 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0176 0.0000 0.0000 0.0000 0.0000 -0.0545 -0.0345 0.0000 0.0000 0.0000 4. (1.98613) BD ( 1) C 1 - H 8 ( 62.55%) 0.7909* C 1 s( 35.25%)p 1.83( 64.66%)d 0.00( 0.09%) 0.0003 -0.5935 -0.0143 0.0013 0.0000 0.0000 -0.5142 0.0110 0.6179 -0.0167 0.0000 0.0000 0.0265 0.0099 -0.0105 ( 37.45%) 0.6120* H 8 s(100.00%) -1.0000 -0.0009 5. (1.98641) BD ( 1) C 2 - N 3 ( 39.99%) 0.6324* C 2 s( 28.52%)p 2.50( 71.35%)d 0.00( 0.13%) 0.0000 0.5335 -0.0256 -0.0007 0.0000 0.0000 -0.3199 -0.0702 0.7776 0.0396 0.0000 0.0000 -0.0179 -0.0020 0.0309 ( 60.01%) 0.7746* N 3 s( 36.43%)p 1.73( 63.20%)d 0.01( 0.37%) -0.0001 0.6035 -0.0043 -0.0012 0.0000 0.0000 0.1584 -0.0257 -0.7783 -0.0205 0.0000 0.0000 -0.0439 -0.0161 0.0389 6. (1.83522) BD ( 2) C 2 - N 3 ( 43.77%) 0.6616* C 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0336 0.0000 0.0000 0.0000 0.0000 0.0050 0.0363 0.0000 0.0000 0.0000 ( 56.23%) 0.7499* N 3 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0176 0.0000 0.0000 0.0000 0.0000 0.0545 -0.0345 0.0000 0.0000 0.0000 7. (1.98613) BD ( 1) C 2 - H 7 ( 62.55%) 0.7909* C 2 s( 35.25%)p 1.83( 64.66%)d 0.00( 0.09%) 0.0003 -0.5935 -0.0143 0.0013 0.0000 0.0000 0.5142 -0.0110 0.6179 -0.0167 0.0000 0.0000 -0.0265 0.0099 -0.0105 ( 37.45%) 0.6120* H 7 s(100.00%) -1.0000 -0.0009 8. (1.99147) BD ( 1) N 3 - N 4 ( 45.89%) 0.6774* N 3 s( 24.01%)p 3.14( 75.48%)d 0.02( 0.51%) -0.0001 0.4893 -0.0260 -0.0003 0.0000 0.0000 0.6954 0.0091 0.5174 0.0577 0.0000 0.0000 0.0402 -0.0570 -0.0158 ( 54.11%) 0.7356* N 4 s( 33.60%)p 1.97( 66.33%)d 0.00( 0.07%) 0.0000 0.5796 -0.0116 -0.0021 0.0000 0.0000 -0.7047 -0.0553 -0.4040 0.0217 0.0000 0.0000 0.0201 -0.0160 -0.0023 9. (1.99147) BD ( 1) N 4 - N 5 ( 54.11%) 0.7356* N 4 s( 33.60%)p 1.97( 66.33%)d 0.00( 0.07%) 0.0000 0.5796 -0.0116 -0.0021 0.0000 0.0000 0.7047 0.0553 -0.4040 0.0217 0.0000 0.0000 -0.0201 -0.0160 -0.0023 ( 45.89%) 0.6774* N 5 s( 24.01%)p 3.14( 75.48%)d 0.02( 0.51%) -0.0001 0.4893 -0.0260 -0.0003 0.0000 0.0000 -0.6954 -0.0091 0.5174 0.0577 0.0000 0.0000 -0.0402 -0.0570 -0.0158 10. (1.98951) BD ( 1) N 4 - H 6 ( 73.88%) 0.8595* N 4 s( 32.78%)p 2.05( 67.14%)d 0.00( 0.08%) -0.0003 0.5723 0.0157 0.0039 0.0000 0.0000 0.0000 0.0000 0.8191 -0.0201 0.0000 0.0000 0.0000 0.0028 0.0290 ( 26.12%) 0.5111* H 6 s(100.00%) 1.0000 -0.0049 11. (1.99925) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99925) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99953) CR ( 1) N 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 14. (1.99959) CR ( 1) N 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 15. (1.99953) CR ( 1) N 5 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 16. (1.96119) LP ( 1) N 3 s( 39.53%)p 1.53( 60.35%)d 0.00( 0.12%) -0.0003 0.6286 0.0116 0.0010 0.0000 0.0000 -0.6962 0.0160 0.3443 -0.0107 0.0000 0.0000 0.0197 0.0259 0.0100 17. (1.52671) LP ( 1) N 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0250 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 0.0000 0.0000 0.0000 18. (1.96119) LP ( 1) N 5 s( 39.53%)p 1.53( 60.35%)d 0.00( 0.12%) -0.0003 0.6286 0.0116 0.0010 0.0000 0.0000 0.6962 -0.0160 0.3443 -0.0107 0.0000 0.0000 -0.0197 0.0259 0.0100 19. (0.00629) RY*( 1) C 1 s( 17.50%)p 4.09( 71.54%)d 0.63( 10.96%) 0.0000 0.0094 0.4182 0.0038 0.0000 0.0000 0.0494 0.0984 0.0212 -0.8383 0.0000 0.0000 0.2786 -0.0383 -0.1747 20. (0.00394) RY*( 2) C 1 s( 1.03%)p95.42( 98.75%)d 0.21( 0.22%) 0.0000 -0.0195 0.0658 0.0751 0.0000 0.0000 -0.0397 0.9781 -0.0656 0.1581 0.0000 0.0000 0.0462 0.0001 0.0047 21. (0.00147) RY*( 3) C 1 s( 0.00%)p 1.00( 25.28%)d 2.96( 74.72%) 0.0000 0.0000 0.0000 0.0000 -0.0019 0.5028 0.0000 0.0000 0.0000 0.0000 0.6191 0.6032 0.0000 0.0000 0.0000 22. (0.00079) RY*( 4) C 1 s( 0.00%)p 1.00( 67.81%)d 0.47( 32.19%) 0.0000 0.0000 0.0000 0.0000 -0.0291 -0.8229 0.0000 0.0000 0.0000 0.0000 0.5555 0.1158 0.0000 0.0000 0.0000 23. (0.00038) RY*( 5) C 1 s( 44.10%)p 0.55( 24.23%)d 0.72( 31.67%) 0.0000 0.0069 0.6636 0.0240 0.0000 0.0000 -0.0022 -0.1251 0.0230 0.4756 0.0000 0.0000 0.1251 -0.1347 -0.5319 24. (0.00013) RY*( 6) C 1 s( 34.31%)p 0.04( 1.42%)d 1.87( 64.27%) 0.0000 0.0076 0.5105 -0.2872 0.0000 0.0000 -0.0307 -0.0360 -0.0020 0.1095 0.0000 0.0000 0.0378 0.5223 0.6070 25. (0.00008) RY*( 7) C 1 s( 7.36%)p 0.46( 3.35%)d12.13( 89.28%) 26. (0.00001) RY*( 8) C 1 s( 91.92%)p 0.01( 0.60%)d 0.08( 7.49%) 27. (0.00001) RY*( 9) C 1 s( 3.81%)p 0.10( 0.39%)d25.11( 95.79%) 28. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 7.05%)d13.19( 92.95%) 29. (0.00629) RY*( 1) C 2 s( 17.50%)p 4.09( 71.54%)d 0.63( 10.96%) 0.0000 0.0094 0.4182 0.0038 0.0000 0.0000 -0.0494 -0.0984 0.0212 -0.8383 0.0000 0.0000 -0.2786 -0.0383 -0.1747 30. (0.00394) RY*( 2) C 2 s( 1.03%)p95.42( 98.75%)d 0.21( 0.22%) 0.0000 -0.0195 0.0658 0.0751 0.0000 0.0000 0.0397 -0.9781 -0.0656 0.1581 0.0000 0.0000 -0.0462 0.0001 0.0047 31. (0.00147) RY*( 3) C 2 s( 0.00%)p 1.00( 25.28%)d 2.96( 74.72%) 0.0000 0.0000 0.0000 0.0000 -0.0019 0.5028 0.0000 0.0000 0.0000 0.0000 -0.6191 0.6032 0.0000 0.0000 0.0000 32. (0.00079) RY*( 4) C 2 s( 0.00%)p 1.00( 67.81%)d 0.47( 32.19%) 0.0000 0.0000 0.0000 0.0000 0.0291 0.8229 0.0000 0.0000 0.0000 0.0000 0.5555 -0.1158 0.0000 0.0000 0.0000 33. (0.00038) RY*( 5) C 2 s( 44.10%)p 0.55( 24.23%)d 0.72( 31.67%) 0.0000 0.0069 0.6636 0.0240 0.0000 0.0000 0.0022 0.1251 0.0230 0.4756 0.0000 0.0000 -0.1251 -0.1347 -0.5319 34. (0.00013) RY*( 6) C 2 s( 34.31%)p 0.04( 1.42%)d 1.87( 64.27%) 0.0000 0.0076 0.5105 -0.2872 0.0000 0.0000 0.0307 0.0360 -0.0020 0.1095 0.0000 0.0000 -0.0378 0.5223 0.6070 35. (0.00008) RY*( 7) C 2 s( 7.36%)p 0.46( 3.35%)d12.13( 89.28%) 36. (0.00001) RY*( 8) C 2 s( 91.92%)p 0.01( 0.60%)d 0.08( 7.49%) 37. (0.00001) RY*( 9) C 2 s( 3.81%)p 0.10( 0.39%)d25.11( 95.79%) 38. (0.00000) RY*(10) C 2 s( 0.00%)p 1.00( 7.05%)d13.19( 92.95%) 39. (0.00317) RY*( 1) N 3 s( 0.06%)p99.99( 99.36%)d10.36( 0.59%) 0.0000 0.0060 0.0072 0.0219 0.0000 0.0000 0.0262 0.9058 -0.0077 -0.4152 0.0000 0.0000 -0.0608 -0.0091 -0.0457 40. (0.00209) RY*( 2) N 3 s( 0.08%)p99.99( 98.86%)d12.83( 1.06%) 0.0000 0.0083 0.0264 -0.0076 0.0000 0.0000 0.0428 -0.4121 0.0559 -0.9021 0.0000 0.0000 -0.0279 0.0714 0.0685 41. (0.00199) RY*( 3) N 3 s( 0.00%)p 1.00( 52.12%)d 0.92( 47.88%) 0.0000 0.0000 0.0000 0.0000 0.0141 0.7218 0.0000 0.0000 0.0000 0.0000 0.3525 0.5954 0.0000 0.0000 0.0000 42. (0.00087) RY*( 4) N 3 s( 0.00%)p 1.00( 42.88%)d 1.33( 57.12%) 0.0000 0.0000 0.0000 0.0000 0.0107 -0.6548 0.0000 0.0000 0.0000 0.0000 0.0691 0.7526 0.0000 0.0000 0.0000 43. (0.00038) RY*( 5) N 3 s( 7.37%)p 0.13( 0.98%)d12.43( 91.65%) 0.0000 -0.0031 0.2591 -0.0813 0.0000 0.0000 -0.0214 0.0036 -0.0607 -0.0748 0.0000 0.0000 0.8371 -0.3603 -0.2932 44. (0.00018) RY*( 6) N 3 s( 59.85%)p 0.02( 1.02%)d 0.65( 39.13%) 0.0000 0.0078 0.7214 -0.2793 0.0000 0.0000 0.0511 0.0583 0.0108 0.0638 0.0000 0.0000 0.0989 0.5080 0.3514 45. (0.00010) RY*( 7) N 3 s( 7.09%)p 0.03( 0.18%)d13.07( 92.73%) 0.0000 -0.0254 0.2516 -0.0837 0.0000 0.0000 -0.0303 0.0061 0.0285 -0.0046 0.0000 0.0000 -0.2103 -0.7507 0.5653 46. (0.00001) RY*( 8) N 3 s( 27.03%)p 0.02( 0.53%)d 2.68( 72.44%) 47. (0.00000) RY*( 9) N 3 s( 98.54%)p 0.00( 0.04%)d 0.01( 1.42%) 48. (0.00000) RY*(10) N 3 s( 0.00%)p 1.00( 5.41%)d17.48( 94.59%) 49. (0.00497) RY*( 1) N 4 s( 20.20%)p 2.90( 58.66%)d 1.05( 21.14%) 0.0000 -0.0042 0.4470 -0.0471 0.0000 0.0000 0.0000 0.0000 0.0295 0.7653 0.0000 0.0000 0.0000 -0.1138 -0.4454 50. (0.00363) RY*( 2) N 4 s( 0.00%)p 1.00( 97.12%)d 0.03( 2.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0819 0.9821 0.0000 0.0000 0.0000 0.0000 -0.1697 0.0000 0.0000 51. (0.00272) RY*( 3) N 4 s( 0.00%)p 1.00( 88.63%)d 0.13( 11.37%) 0.0000 0.0000 0.0000 0.0000 0.0200 0.9412 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3372 0.0000 0.0000 0.0000 52. (0.00196) RY*( 4) N 4 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 53. (0.00083) RY*( 5) N 4 s( 19.54%)p 0.35( 6.89%)d 3.77( 73.58%) 0.0000 -0.0048 0.3757 -0.2328 0.0000 0.0000 0.0000 0.0000 -0.0239 0.2613 0.0000 0.0000 0.0000 0.4389 0.7370 54. (0.00049) RY*( 6) N 4 s( 0.00%)p 1.00( 2.96%)d32.78( 97.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.1714 0.0000 0.0000 0.0000 0.0000 0.9851 0.0000 0.0000 55. (0.00006) RY*( 7) N 4 s( 80.22%)p 0.21( 16.54%)d 0.04( 3.24%) 56. (0.00000) RY*( 8) N 4 s( 0.00%)p 1.00( 11.38%)d 7.79( 88.62%) 57. (0.00000) RY*( 9) N 4 s( 64.88%)p 0.22( 14.52%)d 0.32( 20.60%) 58. (0.00001) RY*(10) N 4 s( 15.17%)p 0.23( 3.51%)d 5.36( 81.31%) 59. (0.00317) RY*( 1) N 5 s( 0.06%)p99.99( 99.36%)d10.36( 0.59%) 0.0000 0.0060 0.0072 0.0219 0.0000 0.0000 -0.0262 -0.9058 -0.0077 -0.4152 0.0000 0.0000 0.0608 -0.0091 -0.0457 60. (0.00209) RY*( 2) N 5 s( 0.08%)p99.99( 98.86%)d12.83( 1.06%) 0.0000 0.0083 0.0264 -0.0076 0.0000 0.0000 -0.0428 0.4121 0.0559 -0.9021 0.0000 0.0000 0.0279 0.0714 0.0685 61. (0.00199) RY*( 3) N 5 s( 0.00%)p 1.00( 52.12%)d 0.92( 47.88%) 0.0000 0.0000 0.0000 0.0000 0.0141 0.7218 0.0000 0.0000 0.0000 0.0000 -0.3525 0.5954 0.0000 0.0000 0.0000 62. (0.00087) RY*( 4) N 5 s( 0.00%)p 1.00( 42.88%)d 1.33( 57.12%) 0.0000 0.0000 0.0000 0.0000 0.0107 -0.6548 0.0000 0.0000 0.0000 0.0000 -0.0691 0.7526 0.0000 0.0000 0.0000 63. (0.00038) RY*( 5) N 5 s( 7.37%)p 0.13( 0.98%)d12.43( 91.65%) 0.0000 -0.0031 0.2591 -0.0813 0.0000 0.0000 0.0214 -0.0036 -0.0607 -0.0748 0.0000 0.0000 -0.8371 -0.3603 -0.2932 64. (0.00018) RY*( 6) N 5 s( 59.85%)p 0.02( 1.02%)d 0.65( 39.13%) 0.0000 0.0078 0.7214 -0.2793 0.0000 0.0000 -0.0511 -0.0583 0.0108 0.0638 0.0000 0.0000 -0.0989 0.5080 0.3514 65. (0.00010) RY*( 7) N 5 s( 7.09%)p 0.03( 0.18%)d13.07( 92.73%) 0.0000 -0.0254 0.2516 -0.0837 0.0000 0.0000 0.0303 -0.0061 0.0285 -0.0046 0.0000 0.0000 0.2103 -0.7507 0.5653 66. (0.00001) RY*( 8) N 5 s( 27.03%)p 0.02( 0.53%)d 2.68( 72.44%) 67. (0.00000) RY*( 9) N 5 s( 98.54%)p 0.00( 0.04%)d 0.01( 1.42%) 68. (0.00000) RY*(10) N 5 s( 0.00%)p 1.00( 5.41%)d17.48( 94.59%) 69. (0.00072) RY*( 1) H 6 s(100.00%) 0.0049 1.0000 70. (0.00019) RY*( 1) H 7 s(100.00%) -0.0009 1.0000 71. (0.00019) RY*( 1) H 8 s(100.00%) -0.0009 1.0000 72. (0.02135) BD*( 1) C 1 - C 2 ( 50.00%) 0.7071* C 1 s( 36.20%)p 1.76( 63.70%)d 0.00( 0.10%) 0.0001 0.6016 -0.0004 0.0018 0.0000 0.0000 -0.7926 -0.0193 -0.0823 -0.0399 0.0000 0.0000 -0.0005 -0.0271 -0.0173 ( 50.00%) -0.7071* C 2 s( 36.20%)p 1.76( 63.70%)d 0.00( 0.10%) 0.0001 0.6016 -0.0004 0.0018 0.0000 0.0000 0.7926 0.0193 -0.0823 -0.0399 0.0000 0.0000 0.0005 -0.0271 -0.0173 73. (0.00821) BD*( 1) C 1 - N 5 ( 60.01%) 0.7746* C 1 s( 28.52%)p 2.50( 71.35%)d 0.00( 0.13%) 0.0000 0.5335 -0.0256 -0.0007 0.0000 0.0000 0.3199 0.0702 0.7776 0.0396 0.0000 0.0000 0.0179 -0.0020 0.0309 ( 39.99%) -0.6324* N 5 s( 36.43%)p 1.73( 63.20%)d 0.01( 0.37%) -0.0001 0.6035 -0.0043 -0.0012 0.0000 0.0000 -0.1584 0.0257 -0.7783 -0.0205 0.0000 0.0000 0.0439 -0.0161 0.0389 74. (0.39397) BD*( 2) C 1 - N 5 ( 56.23%) 0.7499* C 1 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0336 0.0000 0.0000 0.0000 0.0000 -0.0050 0.0363 0.0000 0.0000 0.0000 ( 43.77%) -0.6616* N 5 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0176 0.0000 0.0000 0.0000 0.0000 -0.0545 -0.0345 0.0000 0.0000 0.0000 75. (0.01052) BD*( 1) C 1 - H 8 ( 37.45%) 0.6120* C 1 s( 35.25%)p 1.83( 64.66%)d 0.00( 0.09%) -0.0003 0.5935 0.0143 -0.0013 0.0000 0.0000 0.5142 -0.0110 -0.6179 0.0167 0.0000 0.0000 -0.0265 -0.0099 0.0105 ( 62.55%) -0.7909* H 8 s(100.00%) 1.0000 0.0009 76. (0.00821) BD*( 1) C 2 - N 3 ( 60.01%) 0.7746* C 2 s( 28.52%)p 2.50( 71.35%)d 0.00( 0.13%) 0.0000 0.5335 -0.0256 -0.0007 0.0000 0.0000 -0.3199 -0.0702 0.7776 0.0396 0.0000 0.0000 -0.0179 -0.0020 0.0309 ( 39.99%) -0.6324* N 3 s( 36.43%)p 1.73( 63.20%)d 0.01( 0.37%) -0.0001 0.6035 -0.0043 -0.0012 0.0000 0.0000 0.1584 -0.0257 -0.7783 -0.0205 0.0000 0.0000 -0.0439 -0.0161 0.0389 77. (0.39397) BD*( 2) C 2 - N 3 ( 56.23%) 0.7499* C 2 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0336 0.0000 0.0000 0.0000 0.0000 0.0050 0.0363 0.0000 0.0000 0.0000 ( 43.77%) -0.6616* N 3 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0176 0.0000 0.0000 0.0000 0.0000 0.0545 -0.0345 0.0000 0.0000 0.0000 78. (0.01052) BD*( 1) C 2 - H 7 ( 37.45%) 0.6120* C 2 s( 35.25%)p 1.83( 64.66%)d 0.00( 0.09%) -0.0003 0.5935 0.0143 -0.0013 0.0000 0.0000 -0.5142 0.0110 -0.6179 0.0167 0.0000 0.0000 0.0265 -0.0099 0.0105 ( 62.55%) -0.7909* H 7 s(100.00%) 1.0000 0.0009 79. (0.02615) BD*( 1) N 3 - N 4 ( 54.11%) 0.7356* N 3 s( 24.01%)p 3.14( 75.48%)d 0.02( 0.51%) -0.0001 0.4893 -0.0260 -0.0003 0.0000 0.0000 0.6954 0.0091 0.5174 0.0577 0.0000 0.0000 0.0402 -0.0570 -0.0158 ( 45.89%) -0.6774* N 4 s( 33.60%)p 1.97( 66.33%)d 0.00( 0.07%) 0.0000 0.5796 -0.0116 -0.0021 0.0000 0.0000 -0.7047 -0.0553 -0.4040 0.0217 0.0000 0.0000 0.0201 -0.0160 -0.0023 80. (0.02615) BD*( 1) N 4 - N 5 ( 45.89%) 0.6774* N 4 s( 33.60%)p 1.97( 66.33%)d 0.00( 0.07%) 0.0000 -0.5796 0.0116 0.0021 0.0000 0.0000 -0.7047 -0.0553 0.4040 -0.0217 0.0000 0.0000 0.0201 0.0160 0.0023 ( 54.11%) -0.7356* N 5 s( 24.01%)p 3.14( 75.48%)d 0.02( 0.51%) 0.0001 -0.4893 0.0260 0.0003 0.0000 0.0000 0.6954 0.0091 -0.5174 -0.0577 0.0000 0.0000 0.0402 0.0570 0.0158 81. (0.01570) BD*( 1) N 4 - H 6 ( 26.12%) 0.5111* N 4 s( 32.78%)p 2.05( 67.14%)d 0.00( 0.08%) 0.0003 -0.5723 -0.0157 -0.0039 0.0000 0.0000 0.0000 0.0000 -0.8191 0.0201 0.0000 0.0000 0.0000 -0.0028 -0.0290 ( 73.88%) -0.8595* H 6 s(100.00%) -1.0000 0.0049 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 270.0 98.6 270.0 8.6 98.6 90.0 8.6 2. BD ( 1) C 1 - N 5 19.0 90.0 25.5 90.0 6.5 170.6 270.0 9.6 3. BD ( 2) C 1 - N 5 19.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 5. BD ( 1) C 2 - N 3 19.0 270.0 25.5 270.0 6.5 170.6 90.0 9.6 6. BD ( 2) C 2 - N 3 19.0 270.0 90.0 0.0 90.0 90.0 0.0 90.0 8. BD ( 1) N 3 - N 4 58.6 90.0 50.8 90.0 7.9 116.7 270.0 4.7 9. BD ( 1) N 4 - N 5 121.4 90.0 116.7 90.0 4.7 50.8 270.0 7.9 16. LP ( 1) N 3 -- -- 63.9 270.0 -- -- -- -- 17. LP ( 1) N 4 -- -- 90.0 0.0 -- -- -- -- 18. LP ( 1) N 5 -- -- 63.9 90.0 -- -- -- -- 74. BD*( 2) C 1 - N 5 19.0 90.0 90.0 0.0 90.0 90.0 0.0 90.0 77. BD*( 2) C 2 - N 3 19.0 270.0 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 - C 2 / 40. RY*( 2) N 3 1.53 2.07 0.050 1. BD ( 1) C 1 - C 2 / 49. RY*( 1) N 4 1.03 2.70 0.047 1. BD ( 1) C 1 - C 2 / 60. RY*( 2) N 5 1.53 2.07 0.050 1. BD ( 1) C 1 - C 2 / 75. BD*( 1) C 1 - H 8 1.97 1.71 0.052 1. BD ( 1) C 1 - C 2 / 78. BD*( 1) C 2 - H 7 1.97 1.71 0.052 1. BD ( 1) C 1 - C 2 / 81. BD*( 1) N 4 - H 6 0.75 1.68 0.032 2. BD ( 1) C 1 - N 5 / 29. RY*( 1) C 2 0.79 2.37 0.039 2. BD ( 1) C 1 - N 5 / 49. RY*( 1) N 4 1.72 2.83 0.062 2. BD ( 1) C 1 - N 5 / 50. RY*( 2) N 4 0.73 2.12 0.035 2. BD ( 1) C 1 - N 5 / 72. BD*( 1) C 1 - C 2 0.67 1.90 0.032 2. BD ( 1) C 1 - N 5 / 75. BD*( 1) C 1 - H 8 0.67 1.83 0.031 2. BD ( 1) C 1 - N 5 / 76. BD*( 1) C 2 - N 3 0.83 1.84 0.035 2. BD ( 1) C 1 - N 5 / 78. BD*( 1) C 2 - H 7 3.39 1.83 0.070 2. BD ( 1) C 1 - N 5 / 81. BD*( 1) N 4 - H 6 5.58 1.81 0.090 3. BD ( 2) C 1 - N 5 / 32. RY*( 4) C 2 2.24 1.65 0.057 3. BD ( 2) C 1 - N 5 / 51. RY*( 3) N 4 2.66 1.47 0.058 3. BD ( 2) C 1 - N 5 / 52. RY*( 4) N 4 1.02 2.88 0.050 3. BD ( 2) C 1 - N 5 / 74. BD*( 2) C 1 - N 5 1.43 0.53 0.026 3. BD ( 2) C 1 - N 5 / 77. BD*( 2) C 2 - N 3 41.91 0.53 0.141 4. BD ( 1) C 1 - H 8 / 29. RY*( 1) C 2 1.06 2.04 0.042 4. BD ( 1) C 1 - H 8 / 59. RY*( 1) N 5 1.24 1.73 0.041 4. BD ( 1) C 1 - H 8 / 72. BD*( 1) C 1 - C 2 1.35 1.57 0.041 4. BD ( 1) C 1 - H 8 / 76. BD*( 1) C 2 - N 3 2.35 1.51 0.053 4. BD ( 1) C 1 - H 8 / 80. BD*( 1) N 4 - N 5 3.72 1.42 0.065 5. BD ( 1) C 2 - N 3 / 19. RY*( 1) C 1 0.79 2.37 0.039 5. BD ( 1) C 2 - N 3 / 49. RY*( 1) N 4 1.72 2.83 0.062 5. BD ( 1) C 2 - N 3 / 50. RY*( 2) N 4 0.73 2.12 0.035 5. BD ( 1) C 2 - N 3 / 72. BD*( 1) C 1 - C 2 0.67 1.90 0.032 5. BD ( 1) C 2 - N 3 / 73. BD*( 1) C 1 - N 5 0.83 1.84 0.035 5. BD ( 1) C 2 - N 3 / 75. BD*( 1) C 1 - H 8 3.39 1.83 0.070 5. BD ( 1) C 2 - N 3 / 78. BD*( 1) C 2 - H 7 0.67 1.83 0.031 5. BD ( 1) C 2 - N 3 / 81. BD*( 1) N 4 - H 6 5.58 1.81 0.090 6. BD ( 2) C 2 - N 3 / 22. RY*( 4) C 1 2.24 1.65 0.057 6. BD ( 2) C 2 - N 3 / 51. RY*( 3) N 4 2.66 1.47 0.058 6. BD ( 2) C 2 - N 3 / 52. RY*( 4) N 4 1.02 2.88 0.050 6. BD ( 2) C 2 - N 3 / 74. BD*( 2) C 1 - N 5 41.91 0.53 0.141 6. BD ( 2) C 2 - N 3 / 77. BD*( 2) C 2 - N 3 1.43 0.53 0.026 7. BD ( 1) C 2 - H 7 / 19. RY*( 1) C 1 1.06 2.04 0.042 7. BD ( 1) C 2 - H 7 / 39. RY*( 1) N 3 1.24 1.73 0.041 7. BD ( 1) C 2 - H 7 / 72. BD*( 1) C 1 - C 2 1.35 1.57 0.041 7. BD ( 1) C 2 - H 7 / 73. BD*( 1) C 1 - N 5 2.35 1.51 0.053 7. BD ( 1) C 2 - H 7 / 79. BD*( 1) N 3 - N 4 3.72 1.42 0.065 8. BD ( 1) N 3 - N 4 / 29. RY*( 1) C 2 0.60 2.45 0.034 8. BD ( 1) N 3 - N 4 / 30. RY*( 2) C 2 3.56 2.06 0.076 8. BD ( 1) N 3 - N 4 / 60. RY*( 2) N 5 1.54 2.28 0.053 8. BD ( 1) N 3 - N 4 / 78. BD*( 1) C 2 - H 7 4.09 1.92 0.079 9. BD ( 1) N 4 - N 5 / 19. RY*( 1) C 1 0.60 2.45 0.034 9. BD ( 1) N 4 - N 5 / 20. RY*( 2) C 1 3.56 2.06 0.076 9. BD ( 1) N 4 - N 5 / 40. RY*( 2) N 3 1.54 2.28 0.053 9. BD ( 1) N 4 - N 5 / 75. BD*( 1) C 1 - H 8 4.09 1.92 0.079 10. BD ( 1) N 4 - H 6 / 39. RY*( 1) N 3 1.19 1.92 0.043 10. BD ( 1) N 4 - H 6 / 59. RY*( 1) N 5 1.19 1.92 0.043 10. BD ( 1) N 4 - H 6 / 73. BD*( 1) C 1 - N 5 3.26 1.70 0.067 10. BD ( 1) N 4 - H 6 / 76. BD*( 1) C 2 - N 3 3.26 1.70 0.067 11. CR ( 1) C 1 / 30. RY*( 2) C 2 2.07 12.03 0.141 11. CR ( 1) C 1 / 60. RY*( 2) N 5 0.75 12.26 0.085 11. CR ( 1) C 1 / 71. RY*( 1) H 8 0.70 11.81 0.081 11. CR ( 1) C 1 / 72. BD*( 1) C 1 - C 2 0.63 11.96 0.078 11. CR ( 1) C 1 / 78. BD*( 1) C 2 - H 7 1.23 11.89 0.108 12. CR ( 1) C 2 / 20. RY*( 2) C 1 2.07 12.03 0.141 12. CR ( 1) C 2 / 40. RY*( 2) N 3 0.75 12.26 0.085 12. CR ( 1) C 2 / 70. RY*( 1) H 7 0.70 11.81 0.081 12. CR ( 1) C 2 / 72. BD*( 1) C 1 - C 2 0.63 11.96 0.078 12. CR ( 1) C 2 / 75. BD*( 1) C 1 - H 8 1.23 11.89 0.108 13. CR ( 1) N 3 / 29. RY*( 1) C 2 1.92 16.74 0.160 13. CR ( 1) N 3 / 30. RY*( 2) C 2 1.04 16.34 0.117 13. CR ( 1) N 3 / 50. RY*( 2) N 4 1.41 16.50 0.136 13. CR ( 1) N 3 / 80. BD*( 1) N 4 - N 5 0.64 16.12 0.091 13. CR ( 1) N 3 / 81. BD*( 1) N 4 - H 6 0.66 16.18 0.092 14. CR ( 1) N 4 / 40. RY*( 2) N 3 1.24 16.66 0.129 14. CR ( 1) N 4 / 60. RY*( 2) N 5 1.24 16.66 0.129 14. CR ( 1) N 4 / 69. RY*( 1) H 6 0.54 16.17 0.084 14. CR ( 1) N 4 / 73. BD*( 1) C 1 - N 5 0.62 16.31 0.090 14. CR ( 1) N 4 / 76. BD*( 1) C 2 - N 3 0.62 16.31 0.090 15. CR ( 1) N 5 / 19. RY*( 1) C 1 1.92 16.74 0.160 15. CR ( 1) N 5 / 20. RY*( 2) C 1 1.04 16.34 0.117 15. CR ( 1) N 5 / 50. RY*( 2) N 4 1.41 16.50 0.136 15. CR ( 1) N 5 / 79. BD*( 1) N 3 - N 4 0.64 16.12 0.091 15. CR ( 1) N 5 / 81. BD*( 1) N 4 - H 6 0.66 16.18 0.092 16. LP ( 1) N 3 / 29. RY*( 1) C 2 3.82 1.93 0.077 16. LP ( 1) N 3 / 30. RY*( 2) C 2 0.57 1.53 0.027 16. LP ( 1) N 3 / 49. RY*( 1) N 4 0.92 2.39 0.042 16. LP ( 1) N 3 / 50. RY*( 2) N 4 1.08 1.69 0.038 16. LP ( 1) N 3 / 72. BD*( 1) C 1 - C 2 5.57 1.47 0.081 16. LP ( 1) N 3 / 78. BD*( 1) C 2 - H 7 0.94 1.40 0.033 16. LP ( 1) N 3 / 80. BD*( 1) N 4 - N 5 12.33 1.32 0.114 16. LP ( 1) N 3 / 81. BD*( 1) N 4 - H 6 0.65 1.37 0.027 17. LP ( 1) N 4 / 41. RY*( 3) N 3 4.73 1.86 0.096 17. LP ( 1) N 4 / 51. RY*( 3) N 4 1.43 1.42 0.046 17. LP ( 1) N 4 / 61. RY*( 3) N 5 4.73 1.86 0.096 17. LP ( 1) N 4 / 74. BD*( 2) C 1 - N 5 71.28 0.48 0.168 17. LP ( 1) N 4 / 77. BD*( 2) C 2 - N 3 71.28 0.48 0.168 18. LP ( 1) N 5 / 19. RY*( 1) C 1 3.82 1.93 0.077 18. LP ( 1) N 5 / 20. RY*( 2) C 1 0.57 1.53 0.027 18. LP ( 1) N 5 / 49. RY*( 1) N 4 0.92 2.39 0.042 18. LP ( 1) N 5 / 50. RY*( 2) N 4 1.08 1.69 0.038 18. LP ( 1) N 5 / 72. BD*( 1) C 1 - C 2 5.57 1.47 0.081 18. LP ( 1) N 5 / 75. BD*( 1) C 1 - H 8 0.94 1.40 0.033 18. LP ( 1) N 5 / 79. BD*( 1) N 3 - N 4 12.33 1.32 0.114 18. LP ( 1) N 5 / 81. BD*( 1) N 4 - H 6 0.65 1.37 0.027 74. BD*( 2) C 1 - N 5 / 21. RY*( 3) C 1 2.52 1.84 0.137 74. BD*( 2) C 1 - N 5 / 22. RY*( 4) C 1 0.89 1.12 0.064 74. BD*( 2) C 1 - N 5 / 32. RY*( 4) C 2 1.13 1.12 0.072 74. BD*( 2) C 1 - N 5 / 62. RY*( 4) N 5 2.69 1.47 0.126 77. BD*( 2) C 2 - N 3 / 22. RY*( 4) C 1 1.13 1.12 0.072 77. BD*( 2) C 2 - N 3 / 31. RY*( 3) C 2 2.52 1.84 0.137 77. BD*( 2) C 2 - N 3 / 32. RY*( 4) C 2 0.89 1.12 0.064 77. BD*( 2) C 2 - N 3 / 42. RY*( 4) N 3 2.69 1.47 0.126 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H3N3) 1. BD ( 1) C 1 - C 2 1.99151 -0.94337 75(g),78(g),40(v),60(v) 49(r),81(r) 2. BD ( 1) C 1 - N 5 1.98641 -1.06844 81(v),78(v),49(v),76(v) 29(v),50(v),72(g),75(g) 3. BD ( 2) C 1 - N 5 1.83522 -0.41128 77(v),51(v),32(v),74(g) 52(v) 4. BD ( 1) C 1 - H 8 1.98613 -0.74186 80(v),76(v),72(g),59(v) 29(v) 5. BD ( 1) C 2 - N 3 1.98641 -1.06844 81(v),75(v),49(v),73(v) 19(v),50(v),72(g),78(g) 6. BD ( 2) C 2 - N 3 1.83522 -0.41128 74(v),51(v),22(v),77(g) 52(v) 7. BD ( 1) C 2 - H 7 1.98613 -0.74186 79(v),73(v),72(g),39(v) 19(v) 8. BD ( 1) N 3 - N 4 1.99147 -1.15458 78(v),30(v),60(v),29(v) 9. BD ( 1) N 4 - N 5 1.99147 -1.15458 75(v),20(v),40(v),19(v) 10. BD ( 1) N 4 - H 6 1.98951 -0.92952 73(v),76(v),39(v),59(v) 11. CR ( 1) C 1 1.99925 -11.13026 30(v),78(v),60(v),71(v) 72(g) 12. CR ( 1) C 2 1.99925 -11.13026 20(v),75(v),40(v),70(v) 72(g) 13. CR ( 1) N 3 1.99953 -15.44229 29(v),50(v),30(v),81(v) 80(v) 14. CR ( 1) N 4 1.99959 -15.53620 40(v),60(v),73(v),76(v) 69(v) 15. CR ( 1) N 5 1.99953 -15.44229 19(v),50(v),20(v),81(v) 79(v) 16. LP ( 1) N 3 1.96119 -0.63424 80(v),72(v),29(v),50(v) 78(v),49(v),81(v),30(v) 17. LP ( 1) N 4 1.52671 -0.35893 74(v),77(v),41(v),61(v) 51(g) 18. LP ( 1) N 5 1.96119 -0.63424 79(v),72(v),19(v),50(v) 75(v),49(v),81(v),20(v) 19. RY*( 1) C 1 0.00629 1.29817 20. RY*( 2) C 1 0.00394 0.90061 21. RY*( 3) C 1 0.00147 1.96100 22. RY*( 4) C 1 0.00079 1.24129 23. RY*( 5) C 1 0.00038 1.55056 24. RY*( 6) C 1 0.00013 2.55214 25. RY*( 7) C 1 0.00008 2.68869 26. RY*( 8) C 1 0.00001 4.02530 27. RY*( 9) C 1 0.00001 2.62851 28. RY*( 10) C 1 0.00000 2.10327 29. RY*( 1) C 2 0.00629 1.29817 30. RY*( 2) C 2 0.00394 0.90061 31. RY*( 3) C 2 0.00147 1.96100 32. RY*( 4) C 2 0.00079 1.24129 33. RY*( 5) C 2 0.00038 1.55056 34. RY*( 6) C 2 0.00013 2.55214 35. RY*( 7) C 2 0.00008 2.68869 36. RY*( 8) C 2 0.00001 4.02530 37. RY*( 9) C 2 0.00001 2.62851 38. RY*( 10) C 2 0.00000 2.10327 39. RY*( 1) N 3 0.00317 0.98787 40. RY*( 2) N 3 0.00209 1.12618 41. RY*( 3) N 3 0.00199 1.49752 42. RY*( 4) N 3 0.00087 1.58764 43. RY*( 5) N 3 0.00038 2.59856 44. RY*( 6) N 3 0.00018 1.88833 45. RY*( 7) N 3 0.00010 2.51416 46. RY*( 8) N 3 0.00001 2.10858 47. RY*( 9) N 3 0.00000 4.11550 48. RY*( 10) N 3 0.00000 2.01714 49. RY*( 1) N 4 0.00497 1.76029 50. RY*( 2) N 4 0.00363 1.05403 51. RY*( 3) N 4 0.00272 1.06015 52. RY*( 4) N 4 0.00196 2.46488 53. RY*( 5) N 4 0.00083 2.63630 54. RY*( 6) N 4 0.00049 2.81398 55. RY*( 7) N 4 0.00006 2.39670 56. RY*( 8) N 4 0.00000 2.08923 57. RY*( 9) N 4 0.00000 2.83358 58. RY*( 10) N 4 0.00001 2.85610 59. RY*( 1) N 5 0.00317 0.98787 60. RY*( 2) N 5 0.00209 1.12618 61. RY*( 3) N 5 0.00199 1.49752 62. RY*( 4) N 5 0.00087 1.58764 63. RY*( 5) N 5 0.00038 2.59856 64. RY*( 6) N 5 0.00018 1.88833 65. RY*( 7) N 5 0.00010 2.51416 66. RY*( 8) N 5 0.00001 2.10858 67. RY*( 9) N 5 0.00000 4.11550 68. RY*( 10) N 5 0.00000 2.01714 69. RY*( 1) H 6 0.00072 0.63177 70. RY*( 1) H 7 0.00019 0.67927 71. RY*( 1) H 8 0.00019 0.67927 72. BD*( 1) C 1 - C 2 0.02135 0.83174 73. BD*( 1) C 1 - N 5 0.00821 0.77236 74. BD*( 2) C 1 - N 5 0.39397 0.11713 77(v),62(g),21(g),32(v) 22(g) 75. BD*( 1) C 1 - H 8 0.01052 0.76423 76. BD*( 1) C 2 - N 3 0.00821 0.77236 77. BD*( 2) C 2 - N 3 0.39397 0.11713 74(v),42(g),31(g),22(v) 32(g) 78. BD*( 1) C 2 - H 7 0.01052 0.76423 79. BD*( 1) N 3 - N 4 0.02615 0.68154 80. BD*( 1) N 4 - N 5 0.02615 0.68154 81. BD*( 1) N 4 - H 6 0.01570 0.73801 ------------------------------- Total Lewis 35.02568 ( 97.2935%) Valence non-Lewis 0.91474 ( 2.5410%) Rydberg non-Lewis 0.05958 ( 0.1655%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C2H3N3\ZDANOVSKAIA\21-Mar-201 9\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent=W ater) Geom=Connectivity\\2H-123-triazole\\0,1\C\C,1,1.393982\N,2,1.353 388072,1,109.0248939\N,3,1.333151133,2,102.3540825,1,0.,0\N,1,1.353388 072,2,109.0248939,3,0.,0\H,4,1.015969,5,121.3789765,1,180.,0\H,2,1.080 937058,1,130.3245352,5,180.,0\H,1,1.080937058,2,130.3245352,3,180.,0\\ Version=EM64L-G09RevD.01\State=1-A1\HF=-240.7780357\MP2=-241.5336866\R MSD=6.744e-09\PG=C02V [C2(N1H1),SGV(C2H2N2)]\\@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 0 minutes 7.4 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 10:00:19 2019.