Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350780/Gau-14297.inp" -scrdir="/scratch/webmo-13362/350780/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14298. 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 (1-prot) ------------------------ Symbolic Z-matrix: Charge = 1 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 5 B5 1 A4 2 D3 0 H 4 B6 5 A5 1 D4 0 H 2 B7 1 A6 5 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.3897 B2 1.353 B3 1.31776 B4 1.34609 B5 1.02325 B6 1.02187 B7 1.07915 B8 1.07923 A1 110.1749 A2 104.51038 A3 104.64898 A4 130.16005 A5 123.34017 A6 128.96558 A7 133.57732 D1 0. D2 0. D3 180. D4 180. D5 180. D6 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 1.389697 3 7 0 1.269982 0.000000 1.856328 4 7 0 2.019879 0.000000 0.772743 5 7 0 1.302337 0.000000 -0.340422 6 1 0 1.743034 0.000000 -1.263905 7 1 0 3.041704 0.000000 0.782275 8 1 0 -0.839067 0.000000 2.068326 9 1 0 -0.781840 0.000000 -0.743946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389697 0.000000 3 N 2.249179 1.352996 0.000000 4 N 2.162648 2.112000 1.317764 0.000000 5 N 1.346094 2.165501 2.196988 1.324388 0.000000 6 H 2.153050 3.174866 3.155888 2.055378 1.023247 7 H 3.140688 3.101762 2.071857 1.021869 2.070229 8 H 2.232041 1.079153 2.119677 3.138807 3.222992 9 H 1.079227 2.272379 3.312310 3.185903 2.122881 6 7 8 9 6 H 0.000000 7 H 2.423509 0.000000 8 H 4.215567 4.088314 0.000000 9 H 2.577857 4.116897 2.812854 0.000000 Stoichiometry C2H4N3(1+) Framework group CS[SG(C2H4N3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596864 -1.009145 0.000000 2 6 0 -0.787724 -0.890093 0.000000 3 7 0 -1.143843 0.415195 0.000000 4 7 0 0.000000 1.069508 0.000000 5 7 0 1.047603 0.259241 0.000000 6 1 0 2.005444 0.619206 0.000000 7 1 0 0.078040 2.088393 0.000000 8 1 0 -1.535739 -1.667939 0.000000 9 1 0 1.271097 -1.851843 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6941477 9.4589396 4.7875497 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 **** 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 **** There are 63 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 63 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. 83 basis functions, 156 primitive gaussians, 83 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 174.7592082662 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+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= 9. 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 0.596864 -1.009145 0.000000 2 C 2 1.9255 1.100 -0.787724 -0.890093 0.000000 3 N 3 1.8300 1.100 -1.143843 0.415195 0.000000 4 N 4 1.8300 1.100 0.000000 1.069508 0.000000 5 N 5 1.8300 1.100 1.047603 0.259241 0.000000 6 H 6 1.4430 1.100 2.005444 0.619206 0.000000 7 H 7 1.4430 1.100 0.078040 2.088393 0.000000 8 H 8 1.4430 1.100 -1.535739 -1.667939 0.000000 9 H 9 1.4430 1.100 1.271097 -1.851843 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 83 RedAO= T EigKep= 2.30D-03 NBF= 63 20 NBsUse= 83 1.00D-06 EigRej= -1.00D+00 NBFU= 63 20 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=9963949. 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= 2430000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 4.16D-15 for 633 416. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 308. Iteration 1 A^-1*A deviation from orthogonality is 4.56D-14 for 638 627. Error on total polarization charges = 0.00182 SCF Done: E(RHF) = -241.199565132 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0041 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 83 NBasis= 83 NAE= 18 NBE= 18 NFC= 5 NFV= 0 NROrb= 78 NOA= 13 NOB= 13 NVA= 65 NVB= 65 Fully in-core method, ICMem= 19293411. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3491341341D-01 E2= -0.1016780480D+00 alpha-beta T2 = 0.1833883022D+00 E2= -0.5432428202D+00 beta-beta T2 = 0.3491341341D-01 E2= -0.1016780480D+00 ANorm= 0.1119470915D+01 E2 = -0.7465989163D+00 EUMP2 = -0.24194616404803D+03 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -15.76988 -15.75453 -15.70248 -11.36080 -11.32216 Alpha occ. eigenvalues -- -1.53981 -1.29308 -1.18287 -0.95374 -0.91857 Alpha occ. eigenvalues -- -0.89070 -0.73220 -0.72920 -0.69717 -0.66426 Alpha occ. eigenvalues -- -0.55646 -0.49483 -0.43639 Alpha virt. eigenvalues -- 0.05774 0.16799 0.18600 0.22346 0.26675 Alpha virt. eigenvalues -- 0.28407 0.33305 0.34131 0.40331 0.51884 Alpha virt. eigenvalues -- 0.58066 0.67764 0.71694 0.73436 0.79118 Alpha virt. eigenvalues -- 0.79853 0.80309 0.82235 0.85805 0.86074 Alpha virt. eigenvalues -- 0.95490 0.97357 1.01217 1.01935 1.03277 Alpha virt. eigenvalues -- 1.03935 1.10953 1.13407 1.16491 1.19820 Alpha virt. eigenvalues -- 1.37143 1.48261 1.49269 1.51680 1.52689 Alpha virt. eigenvalues -- 1.56438 1.66178 1.74040 1.76448 1.85899 Alpha virt. eigenvalues -- 1.92991 2.08925 2.23762 2.27182 2.33302 Alpha virt. eigenvalues -- 2.39487 2.45587 2.47596 2.53719 2.57494 Alpha virt. eigenvalues -- 2.59122 2.65936 2.85577 2.86320 2.92494 Alpha virt. eigenvalues -- 2.96298 2.98345 3.23470 3.27312 3.35420 Alpha virt. eigenvalues -- 3.92637 4.17806 4.35557 4.46450 4.70489 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.76988 -15.75453 -15.70248 -11.36080 -11.32216 1 1 C 1S -0.00001 0.00002 0.00001 0.99552 -0.01604 2 2S -0.00013 0.00009 -0.00002 0.02724 -0.00055 3 2PX 0.00002 0.00015 0.00006 0.00014 0.00026 4 2PY -0.00005 0.00022 -0.00005 0.00140 -0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00005 0.00291 -0.00247 -0.00937 0.00541 7 3PX -0.00020 -0.00106 0.00092 0.00110 -0.00214 8 3PY 0.00014 0.00179 -0.00118 -0.00008 0.00086 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00003 -0.00006 -0.00001 -0.00163 -0.00050 11 4YY 0.00005 -0.00010 0.00001 -0.00133 -0.00029 12 4ZZ -0.00004 -0.00008 0.00001 -0.00254 -0.00009 13 4XY -0.00001 0.00002 -0.00004 -0.00010 0.00009 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 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-0.00240 0.00090 37 3PX 0.00056 0.00011 -0.00208 -0.00108 -0.00030 38 3PY -0.00001 -0.00025 0.00110 -0.00008 0.00029 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00019 -0.00001 -0.00262 0.00005 -0.00034 41 4YY -0.00015 0.00002 -0.00266 0.00014 -0.00057 42 4ZZ -0.00007 -0.00008 -0.00315 0.00011 0.00012 43 4XY -0.00003 -0.00001 0.00002 -0.00012 0.00013 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 N 1S 0.99462 -0.02641 -0.00670 -0.00003 -0.00002 47 2S 0.02492 -0.00047 0.00017 -0.00024 -0.00015 48 2PX 0.00024 0.00018 -0.00009 0.00009 -0.00004 49 2PY -0.00072 -0.00008 -0.00003 -0.00003 -0.00005 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00216 0.00166 0.00153 0.00228 0.00158 52 3PX 0.00001 0.00032 -0.00006 -0.00072 0.00041 53 3PY 0.00124 -0.00051 0.00009 -0.00181 -0.00125 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00344 -0.00018 -0.00060 0.00005 0.00003 56 4YY -0.00334 -0.00011 -0.00031 0.00010 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0.00000 0.00000 77 2S -0.00051 -0.00002 0.00011 0.00000 0.00000 78 7 H 1S 0.00013 0.00000 0.00000 0.00000 0.00000 79 2S 0.00014 0.00003 -0.00007 0.00000 0.00000 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 81 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 82 9 H 1S 0.00008 0.00000 0.00002 0.00000 0.00000 83 2S 0.00008 0.00006 0.00004 0.00000 0.00000 76 77 78 79 80 76 6 H 1S 0.17002 77 2S 0.01491 0.00592 78 7 H 1S 0.00000 -0.00012 0.17167 79 2S -0.00012 0.00007 0.01582 0.00687 80 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.19981 81 2S 0.00000 -0.00003 0.00000 -0.00002 0.05603 82 9 H 1S 0.00000 -0.00011 0.00000 0.00000 0.00000 83 2S 0.00005 -0.00001 0.00000 -0.00001 0.00005 81 82 83 81 2S 0.03928 82 9 H 1S 0.00004 0.19574 83 2S 0.00041 0.04601 0.02906 Gross orbital populations: 1 1 1 C 1S 1.99653 2 2S 0.69329 3 2PX 0.77182 4 2PY 0.69192 5 2PZ 0.49928 6 3S 0.43101 7 3PX 0.21669 8 3PY 0.15522 9 3PZ 0.35740 10 4XX 0.02860 11 4YY 0.03452 12 4ZZ -0.02024 13 4XY 0.01999 14 4XZ 0.00781 15 4YZ 0.01012 16 2 C 1S 1.99642 17 2S 0.67482 18 2PX 0.74228 19 2PY 0.69678 20 2PZ 0.56618 21 3S 0.45909 22 3PX 0.22638 23 3PY 0.15519 24 3PZ 0.44179 25 4XX 0.03048 26 4YY 0.03522 27 4ZZ -0.01937 28 4XY 0.01925 29 4XZ 0.00530 30 4YZ 0.00770 31 3 N 1S 1.99623 32 2S 0.83036 33 2PX 0.86034 34 2PY 0.79905 35 2PZ 0.60126 36 3S 0.91048 37 3PX 0.37342 38 3PY 0.29904 39 3PZ 0.46109 40 4XX 0.00931 41 4YY 0.01814 42 4ZZ -0.01144 43 4XY 0.01930 44 4XZ 0.01246 45 4YZ 0.01190 46 4 N 1S 1.99538 47 2S 0.77672 48 2PX 0.72436 49 2PY 0.83127 50 2PZ 0.90460 51 3S 0.66381 52 3PX 0.19115 53 3PY 0.37791 54 3PZ 0.58279 55 4XX 0.03188 56 4YY 0.05365 57 4ZZ -0.01745 58 4XY 0.02591 59 4XZ 0.01824 60 4YZ 0.00511 61 5 N 1S 1.99549 62 2S 0.77194 63 2PX 0.80470 64 2PY 0.79652 65 2PZ 0.87454 66 3S 0.75944 67 3PX 0.38681 68 3PY 0.31244 69 3PZ 0.61238 70 4XX 0.04305 71 4YY 0.02227 72 4ZZ -0.01761 73 4XY 0.02376 74 4XZ 0.00619 75 4YZ 0.01387 76 6 H 1S 0.44596 77 2S 0.03467 78 7 H 1S 0.44898 79 2S 0.03387 80 8 H 1S 0.50770 81 2S 0.18499 82 9 H 1S 0.49925 83 2S 0.15109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.783506 0.547552 -0.040516 -0.115312 0.384045 -0.008230 2 C 0.547552 4.852807 0.450638 -0.131416 -0.059635 0.002003 3 N -0.040516 0.450638 6.602250 0.327184 -0.108741 0.001412 4 N -0.115312 -0.131416 0.327184 6.536951 0.248547 -0.014673 5 N 0.384045 -0.059635 -0.108741 0.248547 6.691076 0.294641 6 H -0.008230 0.002003 0.001412 -0.014673 0.294641 0.205762 7 H 0.001691 0.002752 -0.017905 0.309255 -0.022913 -0.000181 8 H -0.021408 0.383236 -0.025201 0.002998 0.001457 -0.000027 9 H 0.362638 -0.010438 0.001811 0.001775 -0.022676 -0.000086 7 8 9 1 C 0.001691 -0.021408 0.362638 2 C 0.002752 0.383236 -0.010438 3 N -0.017905 -0.025201 0.001811 4 N 0.309255 0.002998 0.001775 5 N -0.022913 0.001457 -0.022676 6 H -0.000181 -0.000027 -0.000086 7 H 0.210184 -0.000025 -0.000012 8 H -0.000025 0.351160 0.000502 9 H -0.000012 0.000502 0.316822 Mulliken charges: 1 1 C 0.106035 2 C -0.037499 3 N -0.190932 4 N -0.165309 5 N -0.405800 6 H 0.519379 7 H 0.517154 8 H 0.307309 9 H 0.349663 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.455698 2 C 0.269810 3 N -0.190932 4 N 0.351844 5 N 0.113579 Electronic spatial extent (au): = 267.6213 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9395 Y= 0.7772 Z= 0.0000 Tot= 5.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0248 YY= -12.8650 ZZ= -29.2742 XY= 3.3601 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3632 YY= 7.5230 ZZ= -8.8862 XY= 3.3601 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.6235 YYY= 11.9685 ZZZ= 0.0000 XYY= 5.6743 XXY= -2.7549 XXZ= 0.0000 XZZ= 1.2855 YZZ= 1.8655 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.2507 YYYY= -89.3425 ZZZZ= -26.8928 XXXY= 16.4084 XXXZ= 0.0000 YYYX= 0.3851 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.0823 XXZZ= -31.6217 YYZZ= -31.6992 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.2925 N-N= 1.747592082662D+02 E-N=-9.036423274188D+02 KE= 2.402119336272D+02 Symmetry A' KE= 2.314578181555D+02 Symmetry A" KE= 8.754115471650D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.769885 22.079064 2 O -15.754528 22.079222 3 O -15.702479 22.092631 4 O -11.360796 16.003682 5 O -11.322161 16.001790 6 O -1.539809 1.922018 7 O -1.293076 2.133684 8 O -1.182867 1.846670 9 O -0.953736 1.824745 10 O -0.918567 1.734390 11 O -0.890703 1.457689 12 O -0.732205 1.394310 13 O -0.729199 1.694416 14 O -0.697165 1.497846 15 O -0.664258 1.392645 16 O -0.556461 1.968419 17 O -0.494830 1.630585 18 O -0.436392 1.352163 19 V 0.057736 1.872269 20 V 0.167991 1.455911 21 V 0.186002 0.929605 22 V 0.223460 1.272202 23 V 0.266748 0.960199 24 V 0.284075 0.973235 25 V 0.333053 1.574096 26 V 0.341315 1.778115 27 V 0.403312 2.038656 28 V 0.518841 1.730748 29 V 0.580665 2.027711 30 V 0.677639 1.502015 31 V 0.716945 2.062457 32 V 0.734356 2.572356 33 V 0.791181 2.511127 34 V 0.798528 2.215664 35 V 0.803086 2.230542 36 V 0.822351 2.252376 37 V 0.858050 2.623425 38 V 0.860743 2.990482 39 V 0.954898 2.743676 40 V 0.973571 2.194623 41 V 1.012171 2.836516 42 V 1.019353 2.731781 43 V 1.032768 2.642569 44 V 1.039354 3.155153 45 V 1.109530 2.868835 46 V 1.134075 2.727418 47 V 1.164911 2.506936 48 V 1.198202 2.531131 49 V 1.371433 2.602205 50 V 1.482612 2.526878 51 V 1.492687 2.387636 52 V 1.516797 2.527348 53 V 1.526892 2.556436 54 V 1.564384 2.536751 55 V 1.661776 2.485502 56 V 1.740395 2.822074 57 V 1.764480 2.836615 58 V 1.858985 2.964749 59 V 1.929915 3.043632 60 V 2.089247 3.210005 61 V 2.237618 3.685896 62 V 2.271816 3.703612 63 V 2.333022 3.878737 64 V 2.394866 3.954721 65 V 2.455866 3.453080 66 V 2.475961 3.490172 67 V 2.537192 3.908966 68 V 2.574944 3.866879 69 V 2.591222 3.620746 70 V 2.659361 3.646097 71 V 2.855774 4.376642 72 V 2.863201 3.882370 73 V 2.924944 4.472882 74 V 2.962982 4.644435 75 V 2.983446 4.651171 76 V 3.234699 4.771140 77 V 3.273124 4.799985 78 V 3.354196 4.789519 79 V 3.926372 9.786423 80 V 4.178058 10.221733 81 V 4.355573 10.296849 82 V 4.464499 10.024353 83 V 4.704889 10.150232 Total kinetic energy from orbitals= 2.402119336272D+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 (1-prot) Storage needed: 21083 in NPA, 27901 in NBO ( 33553955 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99918 -11.21875 2 C 1 S Val( 2S) 0.98178 -0.27004 3 C 1 S Ryd( 3S) 0.00144 1.06103 4 C 1 S Ryd( 4S) 0.00003 4.33684 5 C 1 px Val( 2p) 1.08375 -0.10436 6 C 1 px Ryd( 3p) 0.00775 0.93711 7 C 1 py Val( 2p) 0.95974 -0.04706 8 C 1 py Ryd( 3p) 0.00610 0.97100 9 C 1 pz Val( 2p) 0.86811 -0.11410 10 C 1 pz Ryd( 3p) 0.00182 0.74378 11 C 1 dxy Ryd( 3d) 0.00155 2.69332 12 C 1 dxz Ryd( 3d) 0.00124 2.11327 13 C 1 dyz Ryd( 3d) 0.00147 2.24935 14 C 1 dx2y2 Ryd( 3d) 0.00158 2.71464 15 C 1 dz2 Ryd( 3d) 0.00074 2.57757 16 C 2 S Cor( 1S) 1.99928 -11.18498 17 C 2 S Val( 2S) 0.97240 -0.25531 18 C 2 S Ryd( 3S) 0.00205 1.09508 19 C 2 S Ryd( 4S) 0.00005 4.33091 20 C 2 px Val( 2p) 1.08864 -0.08395 21 C 2 px Ryd( 3p) 0.00816 0.95376 22 C 2 py Val( 2p) 0.97456 -0.05179 23 C 2 py Ryd( 3p) 0.00807 0.97905 24 C 2 pz Val( 2p) 1.02313 -0.13101 25 C 2 pz Ryd( 3p) 0.00191 0.76442 26 C 2 dxy Ryd( 3d) 0.00151 2.70438 27 C 2 dxz Ryd( 3d) 0.00101 2.12109 28 C 2 dyz Ryd( 3d) 0.00111 2.28026 29 C 2 dx2y2 Ryd( 3d) 0.00179 2.73972 30 C 2 dz2 Ryd( 3d) 0.00073 2.59160 31 N 3 S Cor( 1S) 1.99952 -15.51693 32 N 3 S Val( 2S) 1.43209 -0.74864 33 N 3 S Ryd( 3S) 0.00095 1.71840 34 N 3 S Ryd( 4S) 0.00001 4.10858 35 N 3 px Val( 2p) 1.39240 -0.30956 36 N 3 px Ryd( 3p) 0.00442 0.98850 37 N 3 py Val( 2p) 1.22350 -0.25342 38 N 3 py Ryd( 3p) 0.00579 1.08773 39 N 3 pz Val( 2p) 1.08167 -0.22667 40 N 3 pz Ryd( 3p) 0.00123 0.97881 41 N 3 dxy Ryd( 3d) 0.00469 2.41450 42 N 3 dxz Ryd( 3d) 0.00494 1.96932 43 N 3 dyz Ryd( 3d) 0.00181 1.97887 44 N 3 dx2y2 Ryd( 3d) 0.00402 2.40616 45 N 3 dz2 Ryd( 3d) 0.00378 2.32559 46 N 4 S Cor( 1S) 1.99954 -15.61289 47 N 4 S Val( 2S) 1.21721 -0.70927 48 N 4 S Ryd( 3S) 0.00185 1.25707 49 N 4 S Ryd( 4S) 0.00009 4.06186 50 N 4 px Val( 2p) 1.03513 -0.25647 51 N 4 px Ryd( 3p) 0.00820 0.94501 52 N 4 py Val( 2p) 1.35271 -0.38204 53 N 4 py Ryd( 3p) 0.00510 1.43433 54 N 4 pz Val( 2p) 1.50306 -0.41723 55 N 4 pz Ryd( 3p) 0.00398 0.89453 56 N 4 dxy Ryd( 3d) 0.00149 2.84592 57 N 4 dxz Ryd( 3d) 0.00203 2.38490 58 N 4 dyz Ryd( 3d) 0.00066 2.17366 59 N 4 dx2y2 Ryd( 3d) 0.00210 2.86173 60 N 4 dz2 Ryd( 3d) 0.00067 2.66226 61 N 5 S Cor( 1S) 1.99937 -15.58401 62 N 5 S Val( 2S) 1.25197 -0.73239 63 N 5 S Ryd( 3S) 0.00087 1.47266 64 N 5 S Ryd( 4S) 0.00002 4.17320 65 N 5 px Val( 2p) 1.32586 -0.37162 66 N 5 px Ryd( 3p) 0.00479 1.47920 67 N 5 py Val( 2p) 1.23252 -0.34574 68 N 5 py Ryd( 3p) 0.00477 1.12458 69 N 5 pz Val( 2p) 1.49463 -0.41276 70 N 5 pz Ryd( 3p) 0.00223 0.91532 71 N 5 dxy Ryd( 3d) 0.00382 2.47549 72 N 5 dxz Ryd( 3d) 0.00198 1.86046 73 N 5 dyz Ryd( 3d) 0.00196 1.90556 74 N 5 dx2y2 Ryd( 3d) 0.00169 2.35639 75 N 5 dz2 Ryd( 3d) 0.00231 2.33822 76 H 6 S Val( 1S) 0.47455 0.29102 77 H 6 S Ryd( 2S) 0.00072 0.62198 78 H 7 S Val( 1S) 0.48408 0.28201 79 H 7 S Ryd( 2S) 0.00068 0.59841 80 H 8 S Val( 1S) 0.71627 0.19691 81 H 8 S Ryd( 2S) 0.00025 0.65670 82 H 9 S Val( 1S) 0.69903 0.18671 83 H 9 S Ryd( 2S) 0.00028 0.62930 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.08370 1.99918 3.89340 0.02372 5.91630 C 2 -0.08440 1.99928 4.05874 0.02638 6.08440 N 3 -0.16082 1.99952 5.12966 0.03163 7.16082 N 4 -0.13383 1.99954 5.10811 0.02617 7.13383 N 5 -0.32879 1.99937 5.30497 0.02444 7.32879 H 6 0.52473 0.00000 0.47455 0.00072 0.47527 H 7 0.51524 0.00000 0.48408 0.00068 0.48476 H 8 0.28348 0.00000 0.71627 0.00025 0.71652 H 9 0.30069 0.00000 0.69903 0.00028 0.69931 ======================================================================= * Total * 1.00000 9.99690 25.86881 0.13429 36.00000 Natural Population -------------------------------------------------------- Core 9.99690 ( 99.9690% of 10) Valence 25.86881 ( 99.4954% of 26) Natural Minimal Basis 35.86571 ( 99.6270% of 36) Natural Rydberg Basis 0.13429 ( 0.3730% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.98)2p( 2.91)3p( 0.02)3d( 0.01) C 2 [core]2S( 0.97)2p( 3.09)3p( 0.02)3d( 0.01) N 3 [core]2S( 1.43)2p( 3.70)3p( 0.01)3d( 0.02) N 4 [core]2S( 1.22)2p( 3.89)3p( 0.02)3d( 0.01) N 5 [core]2S( 1.25)2p( 4.05)3p( 0.01)3d( 0.01) H 6 1S( 0.47) H 7 1S( 0.48) H 8 1S( 0.72) H 9 1S( 0.70) 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 34.29281 1.70719 5 10 0 3 2 2 0.46 2(2) 1.90 34.29281 1.70719 5 10 0 3 2 2 0.46 3(1) 1.80 34.69383 1.30617 5 11 0 2 1 2 0.46 4(2) 1.80 33.92842 2.07158 5 11 0 2 2 2 0.46 5(3) 1.80 34.69383 1.30617 5 11 0 2 1 2 0.46 6(1) 1.70 34.60017 1.39983 5 12 0 1 1 2 0.42 7(2) 1.70 35.00458 0.99542 5 11 0 2 1 2 0.42 8(3) 1.70 34.69383 1.30617 5 11 0 2 1 2 0.46 9(4) 1.70 34.60017 1.39983 5 12 0 1 1 2 0.42 10(5) 1.70 35.00458 0.99542 5 11 0 2 1 2 0.42 11(1) 1.60 34.87587 1.12413 5 11 0 2 1 2 0.46 12(2) 1.60 34.77294 1.22706 5 11 0 2 1 2 0.42 13(3) 1.60 34.87587 1.12413 5 11 0 2 1 2 0.46 14(4) 1.60 34.77294 1.22706 5 11 0 2 1 2 0.42 15(5) 1.60 34.87587 1.12413 5 11 0 2 1 2 0.46 16(6) 1.60 34.77294 1.22706 5 11 0 2 1 2 0.42 17(7) 1.60 34.87587 1.12413 5 11 0 2 1 2 0.46 18(8) 1.60 34.77294 1.22706 5 11 0 2 1 2 0.42 19(9) 1.60 34.87587 1.12413 5 11 0 2 1 2 0.46 20(1) 1.50 33.73764 2.26236 5 9 0 4 0 4 0.71 21(2) 1.50 33.73764 2.26236 5 9 0 4 0 4 0.71 22(1) 1.70 35.00458 0.99542 5 11 0 2 1 2 0.42 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 9.99691 ( 99.969% of 10) Valence Lewis 25.00767 ( 96.183% of 26) ================== ============================ Total Lewis 35.00458 ( 97.235% of 36) ----------------------------------------------------- Valence non-Lewis 0.93549 ( 2.599% of 36) Rydberg non-Lewis 0.05993 ( 0.166% of 36) ================== ============================ Total non-Lewis 0.99542 ( 2.765% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98569) BD ( 1) C 1 - C 2 ( 51.13%) 0.7151* C 1 s( 36.07%)p 1.77( 63.82%)d 0.00( 0.11%) 0.0001 -0.6006 0.0029 -0.0022 0.7973 0.0123 0.0262 0.0409 0.0000 0.0000 0.0096 0.0000 0.0000 -0.0279 0.0151 ( 48.87%) 0.6991* C 2 s( 35.09%)p 1.85( 64.79%)d 0.00( 0.12%) -0.0001 -0.5924 0.0043 -0.0009 -0.7918 -0.0169 0.1368 0.0439 0.0000 0.0000 0.0020 0.0000 0.0000 -0.0301 0.0157 2. (1.98839) BD ( 1) C 1 - N 5 ( 35.98%) 0.5998* C 1 s( 26.21%)p 2.81( 73.62%)d 0.01( 0.16%) -0.0001 0.5111 -0.0299 -0.0011 0.3558 0.0642 0.7772 0.0374 0.0000 0.0000 0.0225 0.0000 0.0000 -0.0277 -0.0193 ( 64.02%) 0.8001* N 5 s( 38.39%)p 1.60( 61.42%)d 0.01( 0.19%) -0.0001 0.6195 0.0057 0.0023 -0.1814 0.0362 -0.7615 -0.0099 0.0000 0.0000 0.0273 0.0000 0.0000 -0.0239 -0.0252 3. (1.89762) BD ( 2) C 1 - N 5 ( 28.05%) 0.5296* C 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0005 0.0000 0.0017 0.0525 0.0000 0.0000 ( 71.95%) 0.8482* N 5 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0121 0.0000 -0.0305 -0.0214 0.0000 0.0000 4. (1.98436) BD ( 1) C 1 - H 9 ( 64.99%) 0.8062* C 1 s( 37.71%)p 1.65( 62.20%)d 0.00( 0.08%) -0.0003 0.6139 0.0146 -0.0012 0.4828 -0.0209 -0.6230 0.0169 0.0000 0.0000 -0.0250 0.0000 0.0000 -0.0028 -0.0138 ( 35.01%) 0.5917* H 9 s(100.00%) 1.0000 0.0013 5. (1.98601) BD ( 1) C 2 - N 3 ( 39.62%) 0.6294* C 2 s( 28.46%)p 2.51( 71.40%)d 0.00( 0.14%) 0.0000 0.5329 -0.0244 -0.0008 -0.2559 -0.0695 0.8013 0.0406 0.0000 0.0000 -0.0125 0.0000 0.0000 -0.0298 -0.0180 ( 60.38%) 0.7771* N 3 s( 36.49%)p 1.73( 63.12%)d 0.01( 0.38%) -0.0001 0.6041 -0.0008 -0.0015 0.1236 -0.0268 -0.7842 -0.0148 0.0000 0.0000 -0.0430 0.0000 0.0000 -0.0288 -0.0341 6. (1.75893) BD ( 2) C 2 - N 3 ( 47.81%) 0.6915* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0276 0.0000 0.0157 0.0356 0.0000 0.0000 ( 52.19%) 0.7224* N 3 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9973 -0.0180 0.0000 0.0599 -0.0383 0.0000 0.0000 7. (1.98463) BD ( 1) C 2 - H 8 ( 64.21%) 0.8013* C 2 s( 36.41%)p 1.74( 63.51%)d 0.00( 0.08%) 0.0003 -0.6032 -0.0161 0.0004 0.5501 -0.0129 0.5761 -0.0185 0.0000 0.0000 -0.0250 0.0000 0.0000 0.0008 0.0134 ( 35.79%) 0.5983* H 8 s(100.00%) -1.0000 -0.0012 8. (1.98961) BD ( 1) N 3 - N 4 ( 45.23%) 0.6725* N 3 s( 24.24%)p 3.10( 75.23%)d 0.02( 0.53%) 0.0000 0.4915 -0.0279 0.0003 0.7148 0.0089 0.4881 0.0559 0.0000 0.0000 0.0369 0.0000 0.0000 0.0461 -0.0424 ( 54.77%) 0.7401* N 4 s( 33.84%)p 1.95( 66.10%)d 0.00( 0.06%) -0.0001 0.5815 -0.0137 0.0022 -0.7193 -0.0523 -0.3741 0.0294 0.0000 0.0000 0.0204 0.0000 0.0000 0.0078 -0.0131 9. (1.99335) BD ( 1) N 4 - N 5 ( 49.53%) 0.7038* N 4 s( 30.93%)p 2.23( 68.98%)d 0.00( 0.09%) 0.0000 0.5559 -0.0175 0.0010 0.6870 0.0539 -0.4635 0.0121 0.0000 0.0000 -0.0242 0.0000 0.0000 0.0080 -0.0145 ( 50.47%) 0.7104* N 5 s( 27.93%)p 2.57( 71.75%)d 0.01( 0.32%) -0.0001 0.5281 -0.0199 0.0000 -0.6194 -0.0025 0.5754 0.0521 0.0000 0.0000 -0.0435 0.0000 0.0000 0.0145 -0.0331 10. (1.98946) BD ( 1) N 4 - H 7 ( 76.12%) 0.8725* N 4 s( 35.25%)p 1.84( 64.68%)d 0.00( 0.07%) -0.0002 0.5934 0.0191 -0.0028 0.0624 -0.0087 0.8015 -0.0220 0.0000 0.0000 0.0058 0.0000 0.0000 -0.0234 -0.0118 ( 23.88%) 0.4886* H 7 s(100.00%) 1.0000 -0.0044 11. (1.98884) BD ( 1) N 5 - H 6 ( 76.53%) 0.8748* N 5 s( 33.50%)p 1.98( 66.41%)d 0.00( 0.09%) -0.0002 0.5788 0.0056 -0.0020 0.7615 -0.0124 0.2897 -0.0089 0.0000 0.0000 0.0192 0.0000 0.0000 0.0162 -0.0155 ( 23.47%) 0.4844* H 6 s(100.00%) 1.0000 -0.0046 12. (1.99918) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99929) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99952) CR ( 1) N 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99954) CR ( 1) N 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99937) CR ( 1) N 5 s(100.00%) 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.95671) LP ( 1) N 3 s( 39.23%)p 1.55( 60.63%)d 0.00( 0.14%) -0.0003 0.6263 0.0107 0.0008 -0.6831 0.0142 0.3732 -0.0112 0.0000 0.0000 0.0239 0.0000 0.0000 -0.0228 0.0180 18. (1.50408) LP ( 1) N 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0213 0.0000 -0.0029 -0.0146 0.0000 0.0000 19. (0.00540) RY*( 1) C 1 s( 4.26%)p20.77( 88.38%)d 1.73( 7.36%) 0.0000 -0.0027 0.2056 0.0173 0.0153 0.7774 -0.0367 -0.5271 0.0000 0.0000 0.2262 0.0000 0.0000 0.1469 0.0299 20. (0.00347) RY*( 2) C 1 s( 0.00%)p 1.00( 45.11%)d 1.22( 54.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0266 0.6711 0.0000 0.5532 0.4928 0.0000 0.0000 21. (0.00224) RY*( 3) C 1 s( 2.34%)p41.32( 96.62%)d 0.44( 1.04%) 0.0000 0.0147 0.1481 -0.0353 0.0553 -0.5912 0.0550 -0.7814 0.0000 0.0000 0.0896 0.0000 0.0000 -0.0173 0.0455 22. (0.00049) RY*( 4) C 1 s( 0.00%)p 1.00( 47.68%)d 1.10( 52.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0091 -0.6904 0.0000 0.7088 0.1441 0.0000 0.0000 23. (0.00025) RY*( 5) C 1 s( 78.33%)p 0.06( 4.66%)d 0.22( 17.02%) 0.0000 0.0099 0.8849 -0.0104 -0.0230 -0.0313 0.0173 0.2115 0.0000 0.0000 0.0476 0.0000 0.0000 -0.3982 0.0965 24. (0.00018) RY*( 6) C 1 s( 10.67%)p 0.19( 1.98%)d 8.18( 87.34%) 0.0000 0.0090 0.3144 -0.0882 0.0257 -0.0859 0.0432 0.0997 0.0000 0.0000 -0.3166 0.0000 0.0000 0.8077 0.3476 25. (0.00005) RY*( 7) C 1 s( 6.91%)p 0.98( 6.77%)d12.48( 86.31%) 26. (0.00002) RY*( 8) C 1 s( 59.77%)p 0.01( 0.40%)d 0.67( 39.84%) 27. (0.00000) RY*( 9) C 1 s( 37.72%)p 0.04( 1.55%)d 1.61( 60.73%) 28. (0.00000) RY*(10) C 1 s( 0.00%)p 1.00( 7.49%)d12.36( 92.51%) 29. (0.00632) RY*( 1) C 2 s( 16.16%)p 4.56( 73.68%)d 0.63( 10.16%) 0.0000 0.0052 0.4019 0.0081 -0.0417 -0.3151 0.0097 -0.7973 0.0000 0.0000 -0.2902 0.0000 0.0000 0.1195 0.0560 30. (0.00381) RY*( 2) C 2 s( 0.78%)p99.99( 98.82%)d 0.52( 0.40%) 0.0000 -0.0211 0.0011 0.0858 0.0438 -0.9284 -0.0718 0.3451 0.0000 0.0000 0.0293 0.0000 0.0000 -0.0504 -0.0253 31. (0.00118) RY*( 3) C 2 s( 0.00%)p 1.00( 38.93%)d 1.57( 61.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.6240 0.0000 -0.4840 0.6135 0.0000 0.0000 32. (0.00054) RY*( 4) C 2 s( 0.00%)p 1.00( 53.64%)d 0.86( 46.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.7321 0.0000 0.6361 -0.2429 0.0000 0.0000 33. (0.00037) RY*( 5) C 2 s( 21.42%)p 0.90( 19.21%)d 2.77( 59.37%) 0.0000 0.0071 0.4623 0.0197 -0.0021 0.1071 0.0197 0.4246 0.0000 0.0000 -0.3337 0.0000 0.0000 0.6800 0.1415 34. (0.00010) RY*( 6) C 2 s( 61.05%)p 0.03( 1.57%)d 0.61( 37.38%) 0.0000 0.0040 0.7117 -0.3224 0.0265 0.0429 0.0234 0.1124 0.0000 0.0000 0.5049 0.0000 0.0000 -0.3271 0.1091 35. (0.00004) RY*( 7) C 2 s( 8.95%)p 0.53( 4.77%)d 9.64( 86.28%) 36. (0.00000) RY*( 8) C 2 s( 0.00%)p 1.00( 7.58%)d12.19( 92.42%) 37. (0.00000) RY*( 9) C 2 s( 88.44%)p 0.02( 2.10%)d 0.11( 9.46%) 38. (0.00001) RY*(10) C 2 s( 3.24%)p 0.05( 0.15%)d29.86( 96.61%) 39. (0.00337) RY*( 1) N 3 s( 0.17%)p99.99( 99.05%)d 4.78( 0.79%) 0.0000 -0.0086 0.0318 -0.0238 -0.0256 -0.8759 0.0070 0.4717 0.0000 0.0000 0.0825 0.0000 0.0000 -0.0330 -0.0001 40. (0.00217) RY*( 2) N 3 s( 0.00%)p 1.00( 32.90%)d 2.04( 67.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0146 0.5734 0.0000 0.3896 0.7206 0.0000 0.0000 41. (0.00212) RY*( 3) N 3 s( 0.02%)p99.99( 98.03%)d78.63( 1.95%) 0.0000 0.0092 0.0125 -0.0024 0.0445 -0.4701 0.0533 -0.8686 0.0000 0.0000 -0.0677 0.0000 0.0000 -0.1181 0.0305 42. (0.00056) RY*( 4) N 3 s( 0.00%)p 1.00( 60.07%)d 0.66( 39.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 0.7750 0.0000 0.0275 -0.6313 0.0000 0.0000 43. (0.00034) RY*( 5) N 3 s( 2.57%)p 0.96( 2.48%)d37.00( 94.96%) 0.0000 0.0063 0.1546 -0.0413 0.0383 0.0308 0.0605 0.1367 0.0000 0.0000 -0.7517 0.0000 0.0000 -0.5830 0.2111 44. (0.00010) RY*( 6) N 3 s( 4.79%)p 0.05( 0.26%)d19.81( 94.95%) 0.0000 -0.0250 0.2144 -0.0369 -0.0384 -0.0166 0.0285 -0.0062 0.0000 0.0000 -0.2415 0.0000 0.0000 0.0270 -0.9436 45. (0.00002) RY*( 7) N 3 s( 1.47%)p 0.60( 0.89%)d66.30( 97.64%) 46. (0.00002) RY*( 8) N 3 s( 92.52%)p 0.00( 0.29%)d 0.08( 7.18%) 47. (0.00000) RY*( 9) N 3 s( 0.00%)p 1.00( 7.53%)d12.27( 92.47%) 48. (0.00000) RY*(10) N 3 s( 98.49%)p 0.00( 0.02%)d 0.02( 1.49%) 49. (0.00501) RY*( 1) N 4 s( 4.53%)p16.22( 73.52%)d 4.84( 21.94%) 0.0000 -0.0001 0.2120 0.0194 -0.0212 0.4053 0.0369 0.7544 0.0000 0.0000 -0.0868 0.0000 0.0000 0.4518 0.0883 50. (0.00384) RY*( 2) N 4 s( 0.00%)p 1.00( 81.78%)d 0.22( 18.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0160 0.9042 0.0000 0.3173 -0.2855 0.0000 0.0000 51. (0.00252) RY*( 3) N 4 s( 10.63%)p 8.20( 87.16%)d 0.21( 2.21%) 0.0000 -0.0064 0.3050 0.1150 0.0680 -0.8269 -0.0074 0.4279 0.0000 0.0000 -0.0058 0.0000 0.0000 -0.1315 0.0691 52. (0.00182) RY*( 4) N 4 s( 0.00%)p 1.00( 8.68%)d10.52( 91.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0018 -0.2946 0.0000 0.9480 0.1203 0.0000 0.0000 53. (0.00071) RY*( 5) N 4 s( 7.38%)p 1.54( 11.37%)d11.01( 81.25%) 0.0000 0.0093 0.2701 -0.0284 -0.0214 -0.1112 -0.0050 -0.3175 0.0000 0.0000 -0.8360 0.0000 0.0000 0.3297 0.0698 54. (0.00044) RY*( 6) N 4 s( 62.91%)p 0.20( 12.36%)d 0.39( 24.74%) 0.0000 0.0068 0.7823 0.1305 -0.0243 0.3321 -0.0346 -0.1073 0.0000 0.0000 0.0573 0.0000 0.0000 -0.4904 0.0596 55. (0.00007) RY*( 7) N 4 s( 35.97%)p 0.27( 9.79%)d 1.51( 54.25%) 56. (0.00001) RY*( 8) N 4 s( 71.33%)p 0.08( 5.73%)d 0.32( 22.94%) 57. (0.00000) RY*( 9) N 4 s( 0.00%)p 1.00( 9.56%)d 9.46( 90.44%) 58. (0.00001) RY*(10) N 4 s( 7.24%)p 0.04( 0.31%)d12.77( 92.45%) 59. (0.00349) RY*( 1) N 5 s( 3.59%)p23.89( 85.74%)d 2.97( 10.67%) 0.0000 -0.0129 0.1883 -0.0168 0.0285 0.8924 0.0223 0.2445 0.0000 0.0000 -0.2150 0.0000 0.0000 -0.2441 0.0290 60. (0.00304) RY*( 2) N 5 s( 0.00%)p 1.00( 49.70%)d 1.01( 50.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0102 0.7049 0.0000 -0.3698 0.6052 0.0000 0.0000 61. (0.00174) RY*( 3) N 5 s( 4.51%)p20.63( 93.00%)d 0.55( 2.49%) 0.0000 0.0174 0.2112 0.0123 -0.0329 0.1611 0.0414 -0.9494 0.0000 0.0000 -0.0987 0.0000 0.0000 -0.1068 0.0613 62. (0.00132) RY*( 4) N 5 s( 0.00%)p 1.00( 38.25%)d 1.61( 61.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 -0.6184 0.0000 0.0976 0.7797 0.0000 0.0000 63. (0.00039) RY*( 5) N 5 s( 45.03%)p 0.40( 17.93%)d 0.82( 37.05%) 0.0000 0.0087 0.6696 0.0423 0.0126 -0.3876 -0.0239 0.1683 0.0000 0.0000 -0.5575 0.0000 0.0000 -0.2442 0.0060 64. (0.00029) RY*( 6) N 5 s( 7.63%)p 0.20( 1.51%)d11.91( 90.86%) 0.0000 0.0101 0.2729 -0.0411 -0.0269 -0.0902 0.0466 0.0637 0.0000 0.0000 0.6780 0.0000 0.0000 -0.6188 0.2570 65. (0.00008) RY*( 7) N 5 s( 8.07%)p 0.03( 0.23%)d11.36( 91.70%) 66. (0.00003) RY*( 8) N 5 s( 38.23%)p 0.05( 1.78%)d 1.57( 60.00%) 67. (0.00000) RY*( 9) N 5 s( 0.00%)p 1.00( 12.19%)d 7.21( 87.81%) 68. (0.00000) RY*(10) N 5 s( 93.13%)p 0.00( 0.23%)d 0.07( 6.63%) 69. (0.00073) RY*( 1) H 6 s(100.00%) 0.0046 1.0000 70. (0.00069) RY*( 1) H 7 s(100.00%) 0.0044 1.0000 71. (0.00025) RY*( 1) H 8 s(100.00%) -0.0012 1.0000 72. (0.00028) RY*( 1) H 9 s(100.00%) -0.0013 1.0000 73. (0.01543) BD*( 1) C 1 - C 2 ( 48.87%) 0.6991* C 1 s( 36.07%)p 1.77( 63.82%)d 0.00( 0.11%) -0.0001 0.6006 -0.0029 0.0022 -0.7973 -0.0123 -0.0262 -0.0409 0.0000 0.0000 -0.0096 0.0000 0.0000 0.0279 -0.0151 ( 51.13%) -0.7151* C 2 s( 35.09%)p 1.85( 64.79%)d 0.00( 0.12%) 0.0001 0.5924 -0.0043 0.0009 0.7918 0.0169 -0.1368 -0.0439 0.0000 0.0000 -0.0020 0.0000 0.0000 0.0301 -0.0157 74. (0.00966) BD*( 1) C 1 - N 5 ( 64.02%) 0.8001* C 1 s( 26.21%)p 2.81( 73.62%)d 0.01( 0.16%) -0.0001 0.5111 -0.0299 -0.0011 0.3558 0.0642 0.7772 0.0374 0.0000 0.0000 0.0225 0.0000 0.0000 -0.0277 -0.0193 ( 35.98%) -0.5998* N 5 s( 38.39%)p 1.60( 61.42%)d 0.01( 0.19%) -0.0001 0.6195 0.0057 0.0023 -0.1814 0.0362 -0.7615 -0.0099 0.0000 0.0000 0.0273 0.0000 0.0000 -0.0239 -0.0252 75. (0.46751) BD*( 2) C 1 - N 5 ( 71.95%) 0.8482* C 1 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0005 0.0000 0.0017 0.0525 0.0000 0.0000 ( 28.05%) -0.5296* N 5 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0121 0.0000 -0.0305 -0.0214 0.0000 0.0000 76. (0.00658) BD*( 1) C 1 - H 9 ( 35.01%) 0.5917* C 1 s( 37.71%)p 1.65( 62.20%)d 0.00( 0.08%) 0.0003 -0.6139 -0.0146 0.0012 -0.4828 0.0209 0.6230 -0.0169 0.0000 0.0000 0.0250 0.0000 0.0000 0.0028 0.0138 ( 64.99%) -0.8062* H 9 s(100.00%) -1.0000 -0.0013 77. (0.00772) BD*( 1) C 2 - N 3 ( 60.38%) 0.7771* C 2 s( 28.46%)p 2.51( 71.40%)d 0.00( 0.14%) 0.0000 0.5329 -0.0244 -0.0008 -0.2559 -0.0695 0.8013 0.0406 0.0000 0.0000 -0.0125 0.0000 0.0000 -0.0298 -0.0180 ( 39.62%) -0.6294* N 3 s( 36.49%)p 1.73( 63.12%)d 0.01( 0.38%) -0.0001 0.6041 -0.0008 -0.0015 0.1236 -0.0268 -0.7842 -0.0148 0.0000 0.0000 -0.0430 0.0000 0.0000 -0.0288 -0.0341 78. (0.35345) BD*( 2) C 2 - N 3 ( 52.19%) 0.7224* C 2 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0276 0.0000 0.0157 0.0356 0.0000 0.0000 ( 47.81%) -0.6915* N 3 s( 0.00%)p 1.00( 99.49%)d 0.01( 0.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9973 -0.0180 0.0000 0.0599 -0.0383 0.0000 0.0000 79. (0.00923) BD*( 1) C 2 - H 8 ( 35.79%) 0.5983* C 2 s( 36.41%)p 1.74( 63.51%)d 0.00( 0.08%) -0.0003 0.6032 0.0161 -0.0004 -0.5501 0.0129 -0.5761 0.0185 0.0000 0.0000 0.0250 0.0000 0.0000 -0.0008 -0.0134 ( 64.21%) -0.8013* H 8 s(100.00%) 1.0000 0.0012 80. (0.01251) BD*( 1) N 3 - N 4 ( 54.77%) 0.7401* N 3 s( 24.24%)p 3.10( 75.23%)d 0.02( 0.53%) 0.0000 0.4915 -0.0279 0.0003 0.7148 0.0089 0.4881 0.0559 0.0000 0.0000 0.0369 0.0000 0.0000 0.0461 -0.0424 ( 45.23%) -0.6725* N 4 s( 33.84%)p 1.95( 66.10%)d 0.00( 0.06%) -0.0001 0.5815 -0.0137 0.0022 -0.7193 -0.0523 -0.3741 0.0294 0.0000 0.0000 0.0204 0.0000 0.0000 0.0078 -0.0131 81. (0.03131) BD*( 1) N 4 - N 5 ( 50.47%) 0.7104* N 4 s( 30.93%)p 2.23( 68.98%)d 0.00( 0.09%) 0.0000 0.5559 -0.0175 0.0010 0.6870 0.0539 -0.4635 0.0121 0.0000 0.0000 -0.0242 0.0000 0.0000 0.0080 -0.0145 ( 49.53%) -0.7038* N 5 s( 27.93%)p 2.57( 71.75%)d 0.01( 0.32%) -0.0001 0.5281 -0.0199 0.0000 -0.6194 -0.0025 0.5754 0.0521 0.0000 0.0000 -0.0435 0.0000 0.0000 0.0145 -0.0331 82. (0.01189) BD*( 1) N 4 - H 7 ( 23.88%) 0.4886* N 4 s( 35.25%)p 1.84( 64.68%)d 0.00( 0.07%) 0.0002 -0.5934 -0.0191 0.0028 -0.0624 0.0087 -0.8015 0.0220 0.0000 0.0000 -0.0058 0.0000 0.0000 0.0234 0.0118 ( 76.12%) -0.8725* H 7 s(100.00%) -1.0000 0.0044 83. (0.01021) BD*( 1) N 5 - H 6 ( 23.47%) 0.4844* N 5 s( 33.50%)p 1.98( 66.41%)d 0.00( 0.09%) 0.0002 -0.5788 -0.0056 0.0020 -0.7615 0.0124 -0.2897 0.0089 0.0000 0.0000 -0.0192 0.0000 0.0000 -0.0162 0.0155 ( 76.53%) -0.8748* H 6 s(100.00%) -1.0000 0.0046 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 90.0 175.1 90.0 184.7 9.7 90.0 347.4 7.7 2. BD ( 1) C 1 - N 5 90.0 70.4 90.0 62.7 7.7 90.0 259.3 8.9 3. BD ( 2) C 1 - N 5 90.0 70.4 0.0 0.0 90.0 0.0 0.0 90.0 4. BD ( 1) C 1 - H 9 90.0 308.7 90.0 307.3 1.4 -- -- -- 5. BD ( 1) C 2 - N 3 90.0 105.3 90.0 111.1 5.9 90.0 276.9 8.4 6. BD ( 2) C 2 - N 3 90.0 105.3 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) N 3 - N 4 90.0 29.8 90.0 36.9 7.2 90.0 204.1 5.7 9. BD ( 1) N 4 - N 5 90.0 322.3 90.0 328.6 6.4 90.0 134.7 7.5 17. LP ( 1) N 3 -- -- 90.0 151.6 -- -- -- -- 18. LP ( 1) N 4 -- -- 0.0 0.0 -- -- -- -- 75. BD*( 2) C 1 - N 5 90.0 70.4 0.0 0.0 90.0 0.0 0.0 90.0 78. BD*( 2) C 2 - N 3 90.0 105.3 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 41. RY*( 3) N 3 1.65 2.09 0.053 1. BD ( 1) C 1 - C 2 / 59. RY*( 1) N 5 1.24 2.79 0.053 1. BD ( 1) C 1 - C 2 / 61. RY*( 3) N 5 0.91 2.06 0.039 1. BD ( 1) C 1 - C 2 / 76. BD*( 1) C 1 - H 9 1.84 1.73 0.050 1. BD ( 1) C 1 - C 2 / 79. BD*( 1) C 2 - H 8 1.71 1.75 0.049 1. BD ( 1) C 1 - C 2 / 81. BD*( 1) N 4 - N 5 0.57 1.60 0.027 1. BD ( 1) C 1 - C 2 / 83. BD*( 1) N 5 - H 6 5.55 1.69 0.086 2. BD ( 1) C 1 - N 5 / 29. RY*( 1) C 2 0.90 2.48 0.042 2. BD ( 1) C 1 - N 5 / 30. RY*( 2) C 2 0.51 1.99 0.029 2. BD ( 1) C 1 - N 5 / 49. RY*( 1) N 4 2.35 2.93 0.074 2. BD ( 1) C 1 - N 5 / 77. BD*( 1) C 2 - N 3 0.84 1.89 0.036 2. BD ( 1) C 1 - N 5 / 79. BD*( 1) C 2 - H 8 3.35 1.91 0.072 2. BD ( 1) C 1 - N 5 / 82. BD*( 1) N 4 - H 7 3.68 1.85 0.074 2. BD ( 1) C 1 - N 5 / 83. BD*( 1) N 5 - H 6 1.05 1.85 0.039 3. BD ( 2) C 1 - N 5 / 32. RY*( 4) C 2 1.30 1.96 0.046 3. BD ( 2) C 1 - N 5 / 50. RY*( 2) N 4 5.20 1.67 0.085 3. BD ( 2) C 1 - N 5 / 75. BD*( 2) C 1 - N 5 1.40 0.58 0.028 3. BD ( 2) C 1 - N 5 / 78. BD*( 2) C 2 - N 3 23.21 0.63 0.115 4. BD ( 1) C 1 - H 9 / 29. RY*( 1) C 2 1.33 2.12 0.048 4. BD ( 1) C 1 - H 9 / 59. RY*( 1) N 5 1.14 2.60 0.049 4. BD ( 1) C 1 - H 9 / 73. BD*( 1) C 1 - C 2 1.95 1.59 0.050 4. BD ( 1) C 1 - H 9 / 77. BD*( 1) C 2 - N 3 2.27 1.53 0.053 4. BD ( 1) C 1 - H 9 / 81. BD*( 1) N 4 - N 5 4.93 1.41 0.075 5. BD ( 1) C 2 - N 3 / 21. RY*( 3) C 1 1.37 1.87 0.045 5. BD ( 1) C 2 - N 3 / 49. RY*( 1) N 4 0.91 2.89 0.046 5. BD ( 1) C 2 - N 3 / 51. RY*( 3) N 4 1.88 2.18 0.057 5. BD ( 1) C 2 - N 3 / 74. BD*( 1) C 1 - N 5 1.00 1.83 0.038 5. BD ( 1) C 2 - N 3 / 76. BD*( 1) C 1 - H 9 2.96 1.85 0.066 5. BD ( 1) C 2 - N 3 / 79. BD*( 1) C 2 - H 8 0.73 1.87 0.033 5. BD ( 1) C 2 - N 3 / 82. BD*( 1) N 4 - H 7 5.40 1.81 0.088 6. BD ( 2) C 2 - N 3 / 22. RY*( 4) C 1 2.23 1.90 0.062 6. BD ( 2) C 2 - N 3 / 32. RY*( 4) C 2 0.61 1.86 0.032 6. BD ( 2) C 2 - N 3 / 50. RY*( 2) N 4 0.96 1.57 0.037 6. BD ( 2) C 2 - N 3 / 52. RY*( 4) N 4 1.99 2.69 0.070 6. BD ( 2) C 2 - N 3 / 75. BD*( 2) C 1 - N 5 63.01 0.47 0.164 6. BD ( 2) C 2 - N 3 / 78. BD*( 2) C 2 - N 3 3.26 0.52 0.038 7. BD ( 1) C 2 - H 8 / 19. RY*( 1) C 1 1.09 2.10 0.043 7. BD ( 1) C 2 - H 8 / 39. RY*( 1) N 3 1.33 1.73 0.043 7. BD ( 1) C 2 - H 8 / 73. BD*( 1) C 1 - C 2 1.35 1.56 0.041 7. BD ( 1) C 2 - H 8 / 74. BD*( 1) C 1 - N 5 2.21 1.48 0.051 7. BD ( 1) C 2 - H 8 / 77. BD*( 1) C 2 - N 3 0.55 1.50 0.026 7. BD ( 1) C 2 - H 8 / 80. BD*( 1) N 3 - N 4 4.32 1.43 0.070 8. BD ( 1) N 3 - N 4 / 29. RY*( 1) C 2 1.13 2.55 0.048 8. BD ( 1) N 3 - N 4 / 30. RY*( 2) C 2 3.17 2.06 0.072 8. BD ( 1) N 3 - N 4 / 59. RY*( 1) N 5 1.10 3.03 0.051 8. BD ( 1) N 3 - N 4 / 61. RY*( 3) N 5 1.05 2.30 0.044 8. BD ( 1) N 3 - N 4 / 79. BD*( 1) C 2 - H 8 3.22 1.98 0.071 8. BD ( 1) N 3 - N 4 / 83. BD*( 1) N 5 - H 6 2.64 1.92 0.064 9. BD ( 1) N 4 - N 5 / 19. RY*( 1) C 1 2.77 2.59 0.076 9. BD ( 1) N 4 - N 5 / 21. RY*( 3) C 1 1.20 2.01 0.044 9. BD ( 1) N 4 - N 5 / 39. RY*( 1) N 3 0.60 2.22 0.032 9. BD ( 1) N 4 - N 5 / 41. RY*( 3) N 3 1.64 2.35 0.055 9. BD ( 1) N 4 - N 5 / 74. BD*( 1) C 1 - N 5 0.57 1.97 0.030 9. BD ( 1) N 4 - N 5 / 76. BD*( 1) C 1 - H 9 2.12 1.99 0.058 10. BD ( 1) N 4 - H 7 / 39. RY*( 1) N 3 1.28 1.95 0.045 10. BD ( 1) N 4 - H 7 / 59. RY*( 1) N 5 0.82 2.79 0.043 10. BD ( 1) N 4 - H 7 / 74. BD*( 1) C 1 - N 5 3.66 1.70 0.070 10. BD ( 1) N 4 - H 7 / 77. BD*( 1) C 2 - N 3 3.17 1.72 0.066 11. BD ( 1) N 5 - H 6 / 19. RY*( 1) C 1 1.61 2.32 0.055 11. BD ( 1) N 5 - H 6 / 49. RY*( 1) N 4 1.45 2.75 0.056 11. BD ( 1) N 5 - H 6 / 73. BD*( 1) C 1 - C 2 1.45 1.77 0.045 11. BD ( 1) N 5 - H 6 / 74. BD*( 1) C 1 - N 5 0.85 1.69 0.034 11. BD ( 1) N 5 - H 6 / 80. BD*( 1) N 3 - N 4 4.40 1.64 0.076 12. CR ( 1) C 1 / 30. RY*( 2) C 2 2.01 12.04 0.139 12. CR ( 1) C 1 / 61. RY*( 3) N 5 0.60 12.28 0.077 12. CR ( 1) C 1 / 72. RY*( 1) H 9 0.90 11.85 0.092 12. CR ( 1) C 1 / 73. BD*( 1) C 1 - C 2 0.77 12.00 0.086 12. CR ( 1) C 1 / 79. BD*( 1) C 2 - H 8 0.99 11.96 0.097 12. CR ( 1) C 1 / 81. BD*( 1) N 4 - N 5 0.55 11.82 0.072 12. CR ( 1) C 1 / 83. BD*( 1) N 5 - H 6 1.23 11.90 0.108 13. CR ( 1) C 2 / 19. RY*( 1) C 1 1.06 12.51 0.103 13. CR ( 1) C 2 / 21. RY*( 3) C 1 0.64 11.93 0.078 13. CR ( 1) C 2 / 41. RY*( 3) N 3 0.82 12.27 0.089 13. CR ( 1) C 2 / 71. RY*( 1) H 8 0.80 11.84 0.087 13. CR ( 1) C 2 / 76. BD*( 1) C 1 - H 9 1.18 11.91 0.106 14. CR ( 1) N 3 / 29. RY*( 1) C 2 1.38 16.83 0.136 14. CR ( 1) N 3 / 30. RY*( 2) C 2 1.50 16.34 0.140 14. CR ( 1) N 3 / 49. RY*( 1) N 4 0.56 17.28 0.088 14. CR ( 1) N 3 / 54. RY*( 6) N 4 0.52 17.13 0.084 14. CR ( 1) N 3 / 81. BD*( 1) N 4 - N 5 0.57 16.12 0.087 14. CR ( 1) N 3 / 82. BD*( 1) N 4 - H 7 0.69 16.20 0.095 15. CR ( 1) N 4 / 41. RY*( 3) N 3 1.44 16.70 0.139 15. CR ( 1) N 4 / 61. RY*( 3) N 5 0.98 16.67 0.114 15. CR ( 1) N 4 / 70. RY*( 1) H 7 0.65 16.21 0.092 15. CR ( 1) N 4 / 74. BD*( 1) C 1 - N 5 0.67 16.31 0.093 15. CR ( 1) N 4 / 77. BD*( 1) C 2 - N 3 0.65 16.33 0.092 15. CR ( 1) N 4 / 83. BD*( 1) N 5 - H 6 0.59 16.30 0.088 16. CR ( 1) N 5 / 21. RY*( 3) C 1 2.69 16.33 0.187 16. CR ( 1) N 5 / 51. RY*( 3) N 4 1.57 16.64 0.145 16. CR ( 1) N 5 / 69. RY*( 1) H 6 0.64 16.20 0.091 16. CR ( 1) N 5 / 74. BD*( 1) C 1 - N 5 0.63 16.29 0.090 16. CR ( 1) N 5 / 82. BD*( 1) N 4 - H 7 0.61 16.27 0.089 17. LP ( 1) N 3 / 29. RY*( 1) C 2 2.73 2.00 0.067 17. LP ( 1) N 3 / 30. RY*( 2) C 2 1.15 1.51 0.038 17. LP ( 1) N 3 / 49. RY*( 1) N 4 1.36 2.44 0.052 17. LP ( 1) N 3 / 73. BD*( 1) C 1 - C 2 6.36 1.46 0.087 17. LP ( 1) N 3 / 79. BD*( 1) C 2 - H 8 1.11 1.43 0.036 17. LP ( 1) N 3 / 81. BD*( 1) N 4 - N 5 13.09 1.29 0.116 17. LP ( 1) N 3 / 82. BD*( 1) N 4 - H 7 0.69 1.37 0.028 18. LP ( 1) N 4 / 40. RY*( 2) N 3 4.51 2.06 0.099 18. LP ( 1) N 4 / 50. RY*( 2) N 4 1.17 1.54 0.044 18. LP ( 1) N 4 / 60. RY*( 2) N 5 5.75 1.82 0.105 18. LP ( 1) N 4 / 75. BD*( 2) C 1 - N 5 59.58 0.45 0.147 18. LP ( 1) N 4 / 78. BD*( 2) C 2 - N 3 79.85 0.50 0.184 75. BD*( 2) C 1 - N 5 / 20. RY*( 2) C 1 5.71 1.54 0.173 75. BD*( 2) C 1 - N 5 / 22. RY*( 4) C 1 0.51 1.43 0.050 75. BD*( 2) C 1 - N 5 / 28. RY*( 10) C 1 0.82 2.04 0.076 75. BD*( 2) C 1 - N 5 / 32. RY*( 4) C 2 1.44 1.38 0.082 75. BD*( 2) C 1 - N 5 / 50. RY*( 2) N 4 0.60 1.09 0.047 75. BD*( 2) C 1 - N 5 / 62. RY*( 4) N 5 3.65 1.46 0.135 75. BD*( 2) C 1 - N 5 / 78. BD*( 2) C 2 - N 3 194.21 0.05 0.134 78. BD*( 2) C 2 - N 3 / 22. RY*( 4) C 1 0.87 1.38 0.074 78. BD*( 2) C 2 - N 3 / 31. RY*( 3) C 2 2.64 1.63 0.139 78. BD*( 2) C 2 - N 3 / 42. RY*( 4) N 3 3.11 1.27 0.133 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H4N3) 1. BD ( 1) C 1 - C 2 1.98569 -1.00330 83(v),76(g),79(g),41(v) 59(v),61(v),81(v) 2. BD ( 1) C 1 - N 5 1.98839 -1.16899 82(v),79(v),49(v),83(g) 29(v),77(v),30(v) 3. BD ( 2) C 1 - N 5 1.89762 -0.55083 78(v),50(v),75(g),32(v) 4. BD ( 1) C 1 - H 9 1.98436 -0.81010 81(v),77(v),73(g),29(v) 59(v) 5. BD ( 1) C 2 - N 3 1.98601 -1.13022 82(v),76(v),51(v),21(v) 74(v),49(v),79(g) 6. BD ( 2) C 2 - N 3 1.75893 -0.44325 75(v),78(g),22(v),52(v) 50(v),32(g) 7. BD ( 1) C 2 - H 8 1.98463 -0.77967 80(v),74(v),73(g),39(v) 19(v),77(g) 8. BD ( 1) N 3 - N 4 1.98961 -1.23734 79(v),30(v),83(v),29(v) 59(v),61(v) 9. BD ( 1) N 4 - N 5 1.99335 -1.26405 19(v),76(v),41(v),21(v) 39(v),74(g) 10. BD ( 1) N 4 - H 7 1.98946 -0.99795 74(v),77(v),39(v),59(v) 11. BD ( 1) N 5 - H 6 1.98884 -0.99301 80(v),19(v),73(v),49(v) 74(g) 12. CR ( 1) C 1 1.99918 -11.21923 30(v),83(v),79(v),72(v) 73(g),61(v),81(v) 13. CR ( 1) C 2 1.99929 -11.18524 76(v),19(v),41(v),71(v) 21(v) 14. CR ( 1) N 3 1.99952 -15.51758 30(v),29(v),82(v),81(v) 49(v),54(v) 15. CR ( 1) N 4 1.99954 -15.61334 41(v),61(v),74(v),77(v) 70(v),83(v) 16. CR ( 1) N 5 1.99937 -15.58454 21(v),51(v),69(v),74(g) 82(v) 17. LP ( 1) N 3 1.95671 -0.68407 81(v),73(v),29(v),49(v) 30(v),79(v),82(v) 18. LP ( 1) N 4 1.50408 -0.41875 78(v),75(v),60(v),40(v) 50(g) 19. RY*( 1) C 1 0.00540 1.32264 20. RY*( 2) C 1 0.00347 1.57384 21. RY*( 3) C 1 0.00224 0.74107 22. RY*( 4) C 1 0.00049 1.45928 23. RY*( 5) C 1 0.00025 1.28973 24. RY*( 6) C 1 0.00018 2.53038 25. RY*( 7) C 1 0.00005 2.72398 26. RY*( 8) C 1 0.00002 3.27133 27. RY*( 9) C 1 0.00000 3.36518 28. RY*( 10) C 1 0.00000 2.06720 29. RY*( 1) C 2 0.00632 1.31282 30. RY*( 2) C 2 0.00381 0.82417 31. RY*( 3) C 2 0.00118 1.70977 32. RY*( 4) C 2 0.00054 1.41216 33. RY*( 5) C 2 0.00037 1.97482 34. RY*( 6) C 2 0.00010 2.21938 35. RY*( 7) C 2 0.00004 2.81443 36. RY*( 8) C 2 0.00000 2.04650 37. RY*( 9) C 2 0.00000 3.58243 38. RY*( 10) C 2 0.00001 2.62202 39. RY*( 1) N 3 0.00337 0.95315 40. RY*( 2) N 3 0.00217 1.64584 41. RY*( 3) N 3 0.00212 1.08703 42. RY*( 4) N 3 0.00056 1.34730 43. RY*( 5) N 3 0.00034 2.57392 44. RY*( 6) N 3 0.00010 2.42237 45. RY*( 7) N 3 0.00002 2.27523 46. RY*( 8) N 3 0.00002 1.68893 47. RY*( 9) N 3 0.00000 1.93929 48. RY*( 10) N 3 0.00000 4.02778 49. RY*( 1) N 4 0.00501 1.76091 50. RY*( 2) N 4 0.00384 1.12387 51. RY*( 3) N 4 0.00252 1.05238 52. RY*( 4) N 4 0.00182 2.24407 53. RY*( 5) N 4 0.00071 2.51133 54. RY*( 6) N 4 0.00044 1.61700 55. RY*( 7) N 4 0.00007 2.82590 56. RY*( 8) N 4 0.00001 3.52355 57. RY*( 9) N 4 0.00000 2.08669 58. RY*( 10) N 4 0.00001 2.74440 59. RY*( 1) N 5 0.00349 1.79022 60. RY*( 2) N 5 0.00304 1.39684 61. RY*( 3) N 5 0.00174 1.05879 62. RY*( 4) N 5 0.00132 1.49286 63. RY*( 5) N 5 0.00039 1.65267 64. RY*( 6) N 5 0.00029 2.37027 65. RY*( 7) N 5 0.00008 2.54569 66. RY*( 8) N 5 0.00003 1.97737 67. RY*( 9) N 5 0.00000 1.79217 68. RY*( 10) N 5 0.00000 4.00253 69. RY*( 1) H 6 0.00073 0.61862 70. RY*( 1) H 7 0.00069 0.59529 71. RY*( 1) H 8 0.00025 0.65593 72. RY*( 1) H 9 0.00028 0.62851 73. BD*( 1) C 1 - C 2 0.01543 0.78007 74. BD*( 1) C 1 - N 5 0.00966 0.70127 75. BD*( 2) C 1 - N 5 0.46751 0.02950 78(v),20(g),62(g),32(v) 28(g),50(v),22(g) 76. BD*( 1) C 1 - H 9 0.00658 0.72452 77. BD*( 1) C 2 - N 3 0.00772 0.71982 78. BD*( 2) C 2 - N 3 0.35345 0.07748 75(v),42(g),31(g),22(v) 79. BD*( 1) C 2 - H 8 0.00923 0.74268 80. BD*( 1) N 3 - N 4 0.01251 0.64590 81. BD*( 1) N 4 - N 5 0.03131 0.60130 82. BD*( 1) N 4 - H 7 0.01189 0.68148 83. BD*( 1) N 5 - H 6 0.01021 0.68467 ------------------------------- Total Lewis 35.00458 ( 97.2349%) Valence non-Lewis 0.93549 ( 2.5986%) Rydberg non-Lewis 0.05993 ( 0.1665%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C2H4N3(1+)\ZDANOVSKAIA\21-Mar -2019\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solve nt=Water) Geom=Connectivity\\2H-123-triazole (1-prot)\\1,1\C\C,1,1.389 69684\N,2,1.352995752,1,110.1749014\N,3,1.317764133,2,104.5103844,1,0. ,0\N,1,1.346093864,2,104.648977,3,0.,0\H,5,1.023246882,1,130.1600508,2 ,180.,0\H,4,1.021869309,5,123.340172,1,180.,0\H,2,1.079152834,1,128.96 55787,5,180.,0\H,1,1.079226602,2,133.5773167,3,180.,0\\Version=EM64L-G 09RevD.01\State=1-A'\HF=-241.1995651\MP2=-241.946164\RMSD=3.715e-09\PG =CS [SG(C2H4N3)]\\@ THE NUMBERS ARE MEANINGLESS, BUT THE TRENDS ARE IMPORTANT. -- LARRY BURGGRAF Job cpu time: 0 days 0 hours 0 minutes 8.9 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 09:59:25 2019.