Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/547251/Gau-19818.inp" -scrdir="/scratch/webmo-13362/547251/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19819. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 20-Nov-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------- 4-Aminopyridine --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 5 A9 6 D8 0 H 2 B11 1 A10 6 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.39064 B2 1.34055 B3 1.34055 B4 1.39064 B5 1.40553 B6 1.38571 B7 1.01157 B8 1.01157 B9 1.08728 B10 1.08943 B11 1.08943 B12 1.08728 A1 124.6721 A2 115.80981 A3 124.6721 A4 118.9395 A5 121.49239 A6 116.2768 A7 116.2768 A8 120.6636 A9 119.40711 A10 119.40711 A11 120.39648 D1 0.14481 D2 -0.14481 D3 -0.07963 D4 -177.50144 D5 -22.90374 D6 -159.70266 D7 -179.76724 D8 179.87124 D9 -179.87124 D10 -179.84254 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 1.390643 3 7 0 1.102500 0.000000 2.153257 4 6 0 2.269049 0.003050 1.492771 5 6 0 2.393978 0.003218 0.107750 6 6 0 1.230025 0.001709 -0.680118 7 7 0 1.292219 0.053307 -2.063465 8 1 0 0.470834 -0.264831 -2.560856 9 1 0 2.155817 -0.262566 -2.485016 10 1 0 3.377423 0.008378 -0.355918 11 1 0 3.166216 0.002080 2.110790 12 1 0 -0.949054 -0.003452 1.925567 13 1 0 -0.937825 0.002577 -0.550143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390643 0.000000 3 N 2.419095 1.340554 0.000000 4 C 2.716055 2.271348 1.340554 0.000000 5 C 2.396404 2.716055 2.419095 1.390643 0.000000 6 C 1.405534 2.408530 2.836243 2.408530 1.405534 7 N 2.435274 3.688297 4.221324 3.688297 2.435274 8 H 2.617213 3.988253 4.763612 4.442660 3.300272 9 H 3.300272 4.442660 4.763612 3.988253 2.617213 10 H 3.396135 3.802306 3.386931 2.155498 1.087280 11 H 3.805307 3.247082 2.064154 1.089430 2.146747 12 H 2.146747 1.089430 2.064154 3.247082 3.805307 13 H 1.087280 2.155498 3.386931 3.802306 3.396135 6 7 8 9 10 6 C 0.000000 7 N 1.385706 0.000000 8 H 2.045627 1.011574 0.000000 9 H 2.045627 1.011574 1.686690 0.000000 10 H 2.171743 2.695517 3.658504 2.469573 0.000000 11 H 3.396764 4.575904 5.400056 4.713002 2.475742 12 H 3.396764 4.575904 4.713002 5.400056 4.891188 13 H 2.171743 2.695517 2.469573 3.658504 4.319620 11 12 13 11 H 0.000000 12 H 4.119440 0.000000 13 H 4.891188 2.475742 0.000000 Stoichiometry C5H6N2 Framework group CS[SG(CN2),X(C4H6)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003533 0.197910 1.198202 2 6 0 0.003533 -1.191327 1.135674 3 7 0 0.002051 -1.903597 -0.000000 4 6 0 0.003533 -1.191327 -1.135674 5 6 0 0.003533 0.197910 -1.198202 6 6 0 0.003589 0.932646 0.000000 7 7 0 0.055103 2.317394 0.000000 8 1 0 -0.261931 2.777330 0.843345 9 1 0 -0.261931 2.777330 -0.843345 10 1 0 0.007371 0.705329 -2.159810 11 1 0 0.001357 -1.768382 -2.059720 12 1 0 0.001357 -1.768382 2.059720 13 1 0 0.007371 0.705329 2.159810 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9472573 2.6011069 1.8119582 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 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 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 **** 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 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.9228050465 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 117 RedAO= T EigKep= 7.87D-04 NBF= 69 48 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 69 48 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') 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") (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=35781346. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -303.642791250 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0097 ********************************************************************** 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') (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") (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 -- -14.35623 -14.30976 -10.24358 -10.21270 -10.21270 Alpha occ. eigenvalues -- -10.18674 -10.18674 -0.93847 -0.91413 -0.77225 Alpha occ. eigenvalues -- -0.75122 -0.62827 -0.61670 -0.53091 -0.52902 Alpha occ. eigenvalues -- -0.47110 -0.44949 -0.42976 -0.41960 -0.39641 Alpha occ. eigenvalues -- -0.35305 -0.33634 -0.25306 -0.24318 -0.22448 Alpha virt. eigenvalues -- -0.00008 0.00340 0.07045 0.11088 0.11350 Alpha virt. eigenvalues -- 0.15999 0.16227 0.17542 0.18878 0.22579 Alpha virt. eigenvalues -- 0.32133 0.32337 0.33430 0.33596 0.46910 Alpha virt. eigenvalues -- 0.49454 0.52389 0.52459 0.57131 0.58421 Alpha virt. eigenvalues -- 0.59420 0.60356 0.60818 0.62001 0.65096 Alpha virt. eigenvalues -- 0.66150 0.68720 0.69551 0.71419 0.77688 Alpha virt. eigenvalues -- 0.82842 0.83970 0.85538 0.87516 0.87834 Alpha virt. eigenvalues -- 0.88373 0.89028 0.91654 0.96536 0.98738 Alpha virt. eigenvalues -- 1.02500 1.04801 1.10121 1.14963 1.17073 Alpha virt. eigenvalues -- 1.22494 1.26621 1.29247 1.35036 1.44050 Alpha virt. eigenvalues -- 1.47577 1.48234 1.50908 1.51255 1.53984 Alpha virt. eigenvalues -- 1.69261 1.79169 1.79520 1.80788 1.89403 Alpha virt. eigenvalues -- 1.90113 1.95134 1.97747 2.04743 2.12356 Alpha virt. eigenvalues -- 2.12628 2.15610 2.20030 2.21599 2.28376 Alpha virt. eigenvalues -- 2.29237 2.36474 2.44283 2.46062 2.48607 Alpha virt. eigenvalues -- 2.58477 2.59623 2.66925 2.69252 2.70704 Alpha virt. eigenvalues -- 2.75263 2.86104 2.91933 3.09702 3.38532 Alpha virt. eigenvalues -- 3.82281 4.05809 4.10843 4.14480 4.26815 Alpha virt. eigenvalues -- 4.32764 4.62730 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.35623 -14.30976 -10.24358 -10.21270 -10.21270 1 1 C 1S -0.00000 0.00000 0.00423 0.00764 0.00759 2 2S 0.00003 0.00006 -0.00044 0.00003 0.00028 3 2PX 0.00001 0.00000 -0.00000 0.00000 -0.00000 4 2PY 0.00000 0.00004 -0.00006 0.00021 0.00029 5 2PZ 0.00001 0.00003 0.00029 -0.00000 0.00000 6 3S 0.00037 -0.00087 0.00864 0.00487 -0.00003 7 3PX 0.00001 0.00000 0.00001 -0.00000 0.00002 8 3PY -0.00027 0.00048 -0.00078 -0.00253 -0.00035 9 3PZ -0.00028 0.00009 -0.00483 -0.00036 0.00214 10 4XX -0.00001 -0.00001 -0.00027 -0.00018 -0.00011 11 4YY -0.00007 -0.00005 -0.00038 -0.00033 -0.00040 12 4ZZ -0.00001 -0.00001 -0.00032 -0.00025 -0.00025 13 4XY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 14 4XZ -0.00001 -0.00000 -0.00000 0.00000 -0.00000 15 4YZ 0.00004 -0.00006 0.00012 0.00006 0.00003 16 2 C 1S 0.00000 0.00004 -0.00002 0.70199 0.70191 17 2S 0.00000 0.00037 -0.00009 0.03500 0.03444 18 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 19 2PY -0.00001 -0.00010 -0.00010 0.00001 -0.00009 20 2PZ 0.00001 -0.00015 0.00005 -0.00040 -0.00035 21 3S -0.00029 0.00024 -0.00297 -0.00974 -0.00576 22 3PX 0.00001 0.00000 -0.00000 0.00000 0.00000 23 3PY -0.00011 0.00083 -0.00076 -0.00321 -0.00004 24 3PZ 0.00005 0.00022 0.00117 0.00093 -0.00194 25 4XX -0.00000 -0.00003 -0.00004 -0.00673 -0.00692 26 4YY 0.00001 -0.00002 0.00004 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-0.00379 -0.00004 0.00000 0.00000 99 3PZ 0.00000 -0.00000 -0.00000 0.00000 0.00156 100 4XX -0.00010 0.00001 0.00001 0.00000 -0.00000 101 4YY 0.00001 -0.00003 0.00001 0.00000 0.00000 102 4ZZ -0.00001 0.00003 0.00000 -0.00000 -0.00000 103 4XY 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 104 4XZ -0.00000 0.00000 -0.00000 0.00001 0.00001 105 4YZ 0.00000 -0.00000 0.00000 0.00000 -0.00032 106 8 H 1S 0.00003 0.00001 0.00002 0.00000 0.00014 107 2S -0.00042 0.00031 0.00004 0.00000 0.00030 108 9 H 1S 0.00003 0.00001 0.00002 0.00000 0.00014 109 2S -0.00042 0.00031 0.00004 0.00000 0.00030 110 10 H 1S -0.00001 0.00011 0.00000 0.00000 -0.00001 111 2S -0.00039 0.00084 -0.00000 0.00000 -0.00007 112 11 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 113 2S -0.00003 0.00001 0.00000 0.00000 -0.00000 114 12 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 115 2S -0.00003 0.00001 0.00000 0.00000 -0.00000 116 13 H 1S -0.00001 0.00011 0.00000 0.00000 -0.00001 117 2S -0.00039 0.00084 -0.00000 0.00000 -0.00007 91 92 93 94 95 91 7 N 1S 2.05804 92 2S -0.02516 0.38351 93 2PX 0.00000 0.00000 0.66841 94 2PY 0.00000 0.00000 0.00000 0.47355 95 2PZ 0.00000 0.00000 -0.00000 0.00000 0.48660 96 3S -0.03537 0.34679 0.00000 0.00000 0.00000 97 3PX 0.00000 0.00000 0.27939 0.00000 -0.00000 98 3PY 0.00000 0.00000 0.00000 0.13973 0.00000 99 3PZ 0.00000 0.00000 -0.00000 0.00000 0.12364 100 4XX -0.00045 -0.01065 0.00000 0.00000 0.00000 101 4YY -0.00089 0.00086 0.00000 0.00000 0.00000 102 4ZZ -0.00108 0.00643 0.00000 0.00000 0.00000 103 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 104 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 106 8 H 1S -0.00179 0.02829 0.00896 0.01908 0.06669 107 2S 0.00001 -0.00124 0.00321 0.00637 0.02299 108 9 H 1S -0.00179 0.02829 0.00896 0.01908 0.06669 109 2S 0.00001 -0.00124 0.00321 0.00637 0.02299 110 10 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 111 2S 0.00002 -0.00029 -0.00001 -0.00048 0.00004 112 11 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 113 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 114 12 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 115 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 116 13 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 117 2S 0.00002 -0.00029 -0.00001 -0.00048 0.00004 96 97 98 99 100 96 3S 0.56183 97 3PX 0.00000 0.43907 98 3PY 0.00000 0.00000 0.16255 99 3PZ 0.00000 -0.00000 0.00000 0.11760 100 4XX -0.01374 0.00000 0.00000 0.00000 0.00145 101 4YY 0.00143 0.00000 0.00000 0.00000 -0.00010 102 4ZZ 0.00670 0.00000 0.00000 0.00000 -0.00009 103 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 106 8 H 1S 0.04157 0.01031 0.01538 0.05463 -0.00010 107 2S -0.01475 0.00664 0.00868 0.03006 0.00083 108 9 H 1S 0.04157 0.01031 0.01538 0.05463 -0.00010 109 2S -0.01475 0.00664 0.00868 0.03006 0.00083 110 10 H 1S -0.00039 -0.00000 -0.00022 -0.00034 0.00000 111 2S -0.00344 -0.00004 -0.00214 -0.00062 0.00000 112 11 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 113 2S -0.00004 -0.00000 -0.00007 -0.00000 0.00000 114 12 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 115 2S -0.00004 -0.00000 -0.00007 -0.00000 0.00000 116 13 H 1S -0.00039 -0.00000 -0.00022 -0.00034 0.00000 117 2S -0.00344 -0.00004 -0.00214 -0.00062 0.00000 101 102 103 104 105 101 4YY 0.00069 102 4ZZ -0.00005 0.00112 103 4XY 0.00000 -0.00000 0.00105 104 4XZ 0.00000 0.00000 0.00000 0.00115 105 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00108 106 8 H 1S -0.00071 0.00298 0.00055 0.00198 0.00223 107 2S -0.00071 0.00112 0.00005 0.00024 0.00032 108 9 H 1S -0.00071 0.00298 0.00055 0.00198 0.00223 109 2S -0.00071 0.00112 0.00005 0.00024 0.00032 110 10 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 111 2S -0.00001 0.00007 -0.00000 0.00000 -0.00007 112 11 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 113 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 114 12 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 115 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 116 13 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 117 2S -0.00001 0.00007 -0.00000 0.00000 -0.00007 106 107 108 109 110 106 8 H 1S 0.20556 107 2S 0.06752 0.06554 108 9 H 1S -0.00112 -0.00789 0.20556 109 2S -0.00789 -0.01300 0.06752 0.06554 110 10 H 1S 0.00000 0.00000 0.00000 0.00067 0.21627 111 2S -0.00000 -0.00008 0.00048 0.00473 0.11449 112 11 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00001 113 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00066 114 12 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 115 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00067 0.00000 0.00000 -0.00000 117 2S 0.00048 0.00473 -0.00000 -0.00008 -0.00000 111 112 113 114 115 111 2S 0.16579 112 11 H 1S -0.00045 0.21977 113 2S -0.00139 0.11317 0.15424 114 12 H 1S 0.00000 -0.00000 -0.00000 0.21977 115 2S 0.00003 -0.00000 -0.00021 0.11317 0.15424 116 13 H 1S -0.00000 0.00000 0.00000 -0.00001 -0.00066 117 2S -0.00011 0.00000 0.00003 -0.00045 -0.00139 116 117 116 13 H 1S 0.21627 117 2S 0.11449 0.16579 Gross orbital populations: 1 1 1 C 1S 1.99183 2 2S 0.70241 3 2PX 0.61349 4 2PY 0.75744 5 2PZ 0.73298 6 3S 0.50894 7 3PX 0.47229 8 3PY 0.19616 9 3PZ 0.20024 10 4XX -0.02431 11 4YY 0.00318 12 4ZZ 0.00979 13 4XY 0.00425 14 4XZ 0.00269 15 4YZ 0.01311 16 2 C 1S 1.99175 17 2S 0.71983 18 2PX 0.54661 19 2PY 0.75873 20 2PZ 0.74197 21 3S 0.44544 22 3PX 0.38791 23 3PY 0.19014 24 3PZ 0.15663 25 4XX -0.02596 26 4YY 0.00519 27 4ZZ 0.01295 28 4XY 0.00748 29 4XZ 0.00537 30 4YZ 0.02120 31 3 N 1S 1.99221 32 2S 0.80887 33 2PX 0.67887 34 2PY 0.96683 35 2PZ 0.77245 36 3S 0.96046 37 3PX 0.48125 38 3PY 0.56303 39 3PZ 0.21138 40 4XX -0.01705 41 4YY -0.02023 42 4ZZ -0.00009 43 4XY 0.00636 44 4XZ 0.00584 45 4YZ 0.01622 46 4 C 1S 1.99175 47 2S 0.71983 48 2PX 0.54661 49 2PY 0.75873 50 2PZ 0.74197 51 3S 0.44544 52 3PX 0.38791 53 3PY 0.19014 54 3PZ 0.15663 55 4XX -0.02596 56 4YY 0.00519 57 4ZZ 0.01295 58 4XY 0.00748 59 4XZ 0.00537 60 4YZ 0.02120 61 5 C 1S 1.99183 62 2S 0.70241 63 2PX 0.61349 64 2PY 0.75744 65 2PZ 0.73298 66 3S 0.50894 67 3PX 0.47229 68 3PY 0.19616 69 3PZ 0.20024 70 4XX -0.02431 71 4YY 0.00318 72 4ZZ 0.00979 73 4XY 0.00425 74 4XZ 0.00269 75 4YZ 0.01311 76 6 C 1S 1.99188 77 2S 0.72604 78 2PX 0.54896 79 2PY 0.70198 80 2PZ 0.79712 81 3S 0.36537 82 3PX 0.35094 83 3PY 0.03983 84 3PZ 0.11089 85 4XX -0.02600 86 4YY 0.00851 87 4ZZ 0.00170 88 4XY 0.01549 89 4XZ 0.00655 90 4YZ 0.01594 91 7 N 1S 1.99160 92 2S 0.76701 93 2PX 0.98625 94 2PY 0.78239 95 2PZ 0.79138 96 3S 0.88507 97 3PX 0.74681 98 3PY 0.40329 99 3PZ 0.40978 100 4XX -0.02336 101 4YY 0.00658 102 4ZZ 0.01923 103 4XY 0.00577 104 4XZ 0.00563 105 4YZ 0.00978 106 8 H 1S 0.50672 107 2S 0.16518 108 9 H 1S 0.50672 109 2S 0.16518 110 10 H 1S 0.53140 111 2S 0.34738 112 11 H 1S 0.53640 113 2S 0.32883 114 12 H 1S 0.53640 115 2S 0.32883 116 13 H 1S 0.53140 117 2S 0.34738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078080 0.493535 -0.034388 -0.043850 -0.046565 0.530586 2 C 0.493535 4.765365 0.472899 -0.068888 -0.043850 -0.008034 3 N -0.034388 0.472899 6.689996 0.472899 -0.034388 -0.045162 4 C -0.043850 -0.068888 0.472899 4.765365 0.493535 -0.008034 5 C -0.046565 -0.043850 -0.034388 0.493535 5.078080 0.530586 6 C 0.530586 -0.008034 -0.045162 -0.008034 0.530586 4.466855 7 N -0.072623 0.004723 0.000195 0.004723 -0.072623 0.318744 8 H -0.007433 0.000011 0.000021 -0.000132 0.005480 -0.021948 9 H 0.005480 -0.000132 0.000021 0.000011 -0.007433 -0.021948 10 H 0.006656 0.000084 0.004823 -0.032776 0.339714 -0.046013 11 H 0.000641 0.005762 -0.052682 0.376527 -0.065350 0.002786 12 H -0.065350 0.376527 -0.052682 0.005762 0.000641 0.002786 13 H 0.339714 -0.032776 0.004823 0.000084 0.006656 -0.046013 7 8 9 10 11 12 1 C -0.072623 -0.007433 0.005480 0.006656 0.000641 -0.065350 2 C 0.004723 0.000011 -0.000132 0.000084 0.005762 0.376527 3 N 0.000195 0.000021 0.000021 0.004823 -0.052682 -0.052682 4 C 0.004723 -0.000132 0.000011 -0.032776 0.376527 0.005762 5 C -0.072623 0.005480 -0.007433 0.339714 -0.065350 0.000641 6 C 0.318744 -0.021948 -0.021948 -0.046013 0.002786 0.002786 7 N 6.992456 0.313876 0.313876 -0.007950 -0.000112 -0.000112 8 H 0.313876 0.406145 -0.029913 -0.000083 0.000004 -0.000004 9 H 0.313876 -0.029913 0.406145 0.005877 -0.000004 0.000004 10 H -0.007950 -0.000083 0.005877 0.611038 -0.002511 0.000026 11 H -0.000112 0.000004 -0.000004 -0.002511 0.600352 -0.000215 12 H -0.000112 -0.000004 0.000004 0.000026 -0.000215 0.600352 13 H -0.007950 0.005877 -0.000083 -0.000115 0.000026 -0.002511 13 1 C 0.339714 2 C -0.032776 3 N 0.004823 4 C 0.000084 5 C 0.006656 6 C -0.046013 7 N -0.007950 8 H 0.005877 9 H -0.000083 10 H -0.000115 11 H 0.000026 12 H -0.002511 13 H 0.611038 Mulliken charges: 1 1 C -0.184484 2 C 0.034775 3 N -0.426376 4 C 0.034775 5 C -0.184484 6 C 0.344809 7 N -0.787223 8 H 0.328098 9 H 0.328098 10 H 0.121228 11 H 0.134778 12 H 0.134778 13 H 0.121228 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063256 2 C 0.169553 3 N -0.426376 4 C 0.169553 5 C -0.063256 6 C 0.344809 7 N -0.131026 Electronic spatial extent (au): = 660.2091 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0139 Y= 3.8194 Z= 0.0000 Tot= 3.9517 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.6192 YY= -39.5424 ZZ= -34.1405 XY= -3.1136 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5185 YY= -0.4417 ZZ= 4.9602 XY= -3.1136 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8548 YYY= 42.1411 ZZZ= -0.0000 XYY= -9.0139 XXY= 0.4200 XXZ= -0.0000 XZZ= -0.6569 YZZ= 3.0231 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.6030 YYYY= -514.2697 ZZZZ= -262.9927 XXXY= -1.1053 XXXZ= -0.0000 YYYX= -25.1568 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -102.9659 XXZZ= -59.4481 YYZZ= -108.3852 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -1.7761 N-N= 2.739228050465D+02 E-N=-1.252810570474D+03 KE= 3.007310331737D+02 Symmetry A' KE= 2.172984196775D+02 Symmetry A" KE= 8.343261349622D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.356227 21.956846 2 O -14.309756 21.960844 3 O -10.243584 15.882953 4 O -10.212703 15.881333 5 O -10.212696 15.880150 6 O -10.186740 15.878951 7 O -10.186738 15.879829 8 O -0.938473 1.776285 9 O -0.914128 1.899203 10 O -0.772246 1.784614 11 O -0.751219 1.633015 12 O -0.628268 1.504659 13 O -0.616705 1.635060 14 O -0.530912 1.255713 15 O -0.529024 1.414370 16 O -0.471105 1.345821 17 O -0.449494 1.586130 18 O -0.429760 1.477196 19 O -0.419597 1.237275 20 O -0.396409 1.092526 21 O -0.353046 1.442196 22 O -0.336338 1.393238 23 O -0.253061 1.138378 24 O -0.243182 1.883753 25 O -0.224476 1.545178 26 V -0.000080 1.375783 27 V 0.003400 1.678424 28 V 0.070455 1.136251 29 V 0.110881 1.072329 30 V 0.113504 1.013673 31 V 0.159992 1.045669 32 V 0.162269 1.820068 33 V 0.175416 1.166610 34 V 0.188779 1.241630 35 V 0.225788 1.863580 36 V 0.321334 2.220113 37 V 0.323371 1.770737 38 V 0.334299 1.734043 39 V 0.335958 1.748725 40 V 0.469100 2.015651 41 V 0.494538 1.666836 42 V 0.523893 2.020703 43 V 0.524589 2.099835 44 V 0.571313 1.664009 45 V 0.584207 2.473576 46 V 0.594202 2.024184 47 V 0.603561 2.206529 48 V 0.608182 2.032613 49 V 0.620010 1.933301 50 V 0.650958 2.963593 51 V 0.661505 2.182186 52 V 0.687201 2.726119 53 V 0.695514 2.746464 54 V 0.714191 2.282879 55 V 0.776883 2.500811 56 V 0.828415 2.764888 57 V 0.839704 2.636986 58 V 0.855382 2.680183 59 V 0.875157 3.110969 60 V 0.878340 2.694466 61 V 0.883728 2.171227 62 V 0.890283 2.887872 63 V 0.916541 2.612316 64 V 0.965356 2.585324 65 V 0.987376 2.577600 66 V 1.024997 2.160938 67 V 1.048011 2.437266 68 V 1.101205 2.644880 69 V 1.149631 2.320772 70 V 1.170731 2.388664 71 V 1.224941 2.321421 72 V 1.266215 2.408310 73 V 1.292467 2.413174 74 V 1.350363 2.488330 75 V 1.440501 2.608031 76 V 1.475768 2.585058 77 V 1.482341 2.648102 78 V 1.509080 2.634117 79 V 1.512552 2.659352 80 V 1.539842 2.733815 81 V 1.692607 2.794053 82 V 1.791689 3.048358 83 V 1.795199 3.212086 84 V 1.807875 3.107539 85 V 1.894032 3.202765 86 V 1.901135 3.394537 87 V 1.951342 3.176754 88 V 1.977471 3.544322 89 V 2.047429 3.696925 90 V 2.123561 3.398364 91 V 2.126283 3.510912 92 V 2.156099 3.604446 93 V 2.200305 3.653913 94 V 2.215989 3.687949 95 V 2.283757 3.520729 96 V 2.292369 3.639953 97 V 2.364739 3.596116 98 V 2.442829 3.890321 99 V 2.460620 3.927338 100 V 2.486068 3.813112 101 V 2.584767 4.280611 102 V 2.596226 4.040726 103 V 2.669252 4.378533 104 V 2.692519 4.510675 105 V 2.707041 4.003431 106 V 2.752633 4.585297 107 V 2.861036 4.716435 108 V 2.919329 4.705218 109 V 3.097017 5.024804 110 V 3.385318 5.326319 111 V 3.822814 10.139512 112 V 4.058086 10.253835 113 V 4.108426 10.200875 114 V 4.144800 10.444272 115 V 4.268149 10.017195 116 V 4.327636 10.144261 117 V 4.627301 10.253359 Total kinetic energy from orbitals= 3.007310331737D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: 4-Aminopyridine Storage needed: 41704 in NPA, 55291 in NBO ( 104856651 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99901 -10.04041 2 C 1 S Val( 2S) 0.96594 -0.17248 3 C 1 S Ryd( 3S) 0.00063 1.13993 4 C 1 S Ryd( 4S) 0.00005 4.08254 5 C 1 px Val( 2p) 1.08701 -0.10844 6 C 1 px Ryd( 3p) 0.00077 0.62594 7 C 1 py Val( 2p) 1.11209 -0.05322 8 C 1 py Ryd( 3p) 0.00423 0.82508 9 C 1 pz Val( 2p) 1.15320 -0.05168 10 C 1 pz Ryd( 3p) 0.00334 1.03131 11 C 1 dxy Ryd( 3d) 0.00038 1.91563 12 C 1 dxz Ryd( 3d) 0.00036 1.84407 13 C 1 dyz Ryd( 3d) 0.00077 2.38534 14 C 1 dx2y2 Ryd( 3d) 0.00041 2.39362 15 C 1 dz2 Ryd( 3d) 0.00064 2.33447 16 C 2 S Cor( 1S) 1.99921 -10.07646 17 C 2 S Val( 2S) 0.93023 -0.16024 18 C 2 S Ryd( 3S) 0.00136 1.15631 19 C 2 S Ryd( 4S) 0.00010 3.83310 20 C 2 px Val( 2p) 0.92723 -0.09914 21 C 2 px Ryd( 3p) 0.00075 0.60583 22 C 2 py Val( 2p) 1.04279 -0.01440 23 C 2 py Ryd( 3p) 0.00907 0.72373 24 C 2 pz Val( 2p) 1.04650 -0.02722 25 C 2 pz Ryd( 3p) 0.00739 0.95592 26 C 2 dxy Ryd( 3d) 0.00080 1.96667 27 C 2 dxz Ryd( 3d) 0.00058 1.98399 28 C 2 dyz Ryd( 3d) 0.00127 2.51294 29 C 2 dx2y2 Ryd( 3d) 0.00046 2.41421 30 C 2 dz2 Ryd( 3d) 0.00120 2.39447 31 N 3 S Cor( 1S) 1.99948 -14.11630 32 N 3 S Val( 2S) 1.38011 -0.49339 33 N 3 S Ryd( 3S) 0.00054 1.76555 34 N 3 S Ryd( 4S) 0.00001 3.91863 35 N 3 px Val( 2p) 1.19925 -0.15222 36 N 3 px Ryd( 3p) 0.00066 0.85020 37 N 3 py Val( 2p) 1.67934 -0.19265 38 N 3 py Ryd( 3p) 0.00609 0.90152 39 N 3 pz Val( 2p) 1.20632 -0.13208 40 N 3 pz Ryd( 3p) 0.00392 1.17393 41 N 3 dxy Ryd( 3d) 0.00284 1.77760 42 N 3 dxz Ryd( 3d) 0.00029 1.79336 43 N 3 dyz Ryd( 3d) 0.00322 2.39385 44 N 3 dx2y2 Ryd( 3d) 0.00323 1.97248 45 N 3 dz2 Ryd( 3d) 0.00141 2.18251 46 C 4 S Cor( 1S) 1.99921 -10.07646 47 C 4 S Val( 2S) 0.93023 -0.16024 48 C 4 S Ryd( 3S) 0.00136 1.15631 49 C 4 S Ryd( 4S) 0.00010 3.83310 50 C 4 px Val( 2p) 0.92723 -0.09914 51 C 4 px Ryd( 3p) 0.00075 0.60583 52 C 4 py Val( 2p) 1.04279 -0.01440 53 C 4 py Ryd( 3p) 0.00907 0.72373 54 C 4 pz Val( 2p) 1.04650 -0.02722 55 C 4 pz Ryd( 3p) 0.00739 0.95592 56 C 4 dxy Ryd( 3d) 0.00080 1.96667 57 C 4 dxz Ryd( 3d) 0.00058 1.98399 58 C 4 dyz Ryd( 3d) 0.00127 2.51294 59 C 4 dx2y2 Ryd( 3d) 0.00046 2.41421 60 C 4 dz2 Ryd( 3d) 0.00120 2.39447 61 C 5 S Cor( 1S) 1.99901 -10.04041 62 C 5 S Val( 2S) 0.96594 -0.17248 63 C 5 S Ryd( 3S) 0.00063 1.13993 64 C 5 S Ryd( 4S) 0.00005 4.08254 65 C 5 px Val( 2p) 1.08701 -0.10844 66 C 5 px Ryd( 3p) 0.00077 0.62594 67 C 5 py Val( 2p) 1.11209 -0.05322 68 C 5 py Ryd( 3p) 0.00423 0.82508 69 C 5 pz Val( 2p) 1.15320 -0.05168 70 C 5 pz Ryd( 3p) 0.00334 1.03131 71 C 5 dxy Ryd( 3d) 0.00038 1.91563 72 C 5 dxz Ryd( 3d) 0.00036 1.84407 73 C 5 dyz Ryd( 3d) 0.00077 2.38534 74 C 5 dx2y2 Ryd( 3d) 0.00041 2.39362 75 C 5 dz2 Ryd( 3d) 0.00064 2.33447 76 C 6 S Cor( 1S) 1.99899 -10.09813 77 C 6 S Val( 2S) 0.84477 -0.13854 78 C 6 S Ryd( 3S) 0.00130 0.99720 79 C 6 S Ryd( 4S) 0.00011 4.05392 80 C 6 px Val( 2p) 0.93452 -0.10740 81 C 6 px Ryd( 3p) 0.00069 0.65724 82 C 6 py Val( 2p) 0.90844 -0.03377 83 C 6 py Ryd( 3p) 0.00594 0.99635 84 C 6 pz Val( 2p) 1.10135 -0.05813 85 C 6 pz Ryd( 3p) 0.00477 0.91272 86 C 6 dxy Ryd( 3d) 0.00189 1.93263 87 C 6 dxz Ryd( 3d) 0.00062 1.90591 88 C 6 dyz Ryd( 3d) 0.00084 2.46769 89 C 6 dx2y2 Ryd( 3d) 0.00078 2.33448 90 C 6 dz2 Ryd( 3d) 0.00079 2.38693 91 N 7 S Cor( 1S) 1.99948 -14.20024 92 N 7 S Val( 2S) 1.34144 -0.55652 93 N 7 S Ryd( 3S) 0.00009 1.47835 94 N 7 S Ryd( 4S) 0.00001 3.72743 95 N 7 px Val( 2p) 1.75771 -0.25043 96 N 7 px Ryd( 3p) 0.00340 0.74616 97 N 7 py Val( 2p) 1.31352 -0.21400 98 N 7 py Ryd( 3p) 0.00229 0.77383 99 N 7 pz Val( 2p) 1.39984 -0.21789 100 N 7 pz Ryd( 3p) 0.00182 1.06149 101 N 7 dxy Ryd( 3d) 0.00088 1.91349 102 N 7 dxz Ryd( 3d) 0.00089 2.02171 103 N 7 dyz Ryd( 3d) 0.00051 2.22694 104 N 7 dx2y2 Ryd( 3d) 0.00085 2.31861 105 N 7 dz2 Ryd( 3d) 0.00060 2.12251 106 H 8 S Val( 1S) 0.59666 0.12157 107 H 8 S Ryd( 2S) 0.00136 0.57006 108 H 9 S Val( 1S) 0.59666 0.12157 109 H 9 S Ryd( 2S) 0.00136 0.57006 110 H 10 S Val( 1S) 0.76581 0.08140 111 H 10 S Ryd( 2S) 0.00121 0.56929 112 H 11 S Val( 1S) 0.77817 0.09559 113 H 11 S Ryd( 2S) 0.00111 0.57993 114 H 12 S Val( 1S) 0.77817 0.09559 115 H 12 S Ryd( 2S) 0.00111 0.57993 116 H 13 S Val( 1S) 0.76581 0.08140 117 H 13 S Ryd( 2S) 0.00121 0.56929 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.32884 1.99901 4.31824 0.01160 6.32884 C 2 0.03108 1.99921 3.94675 0.02296 5.96892 N 3 -0.48669 1.99948 5.46501 0.02220 7.48669 C 4 0.03108 1.99921 3.94675 0.02296 5.96892 C 5 -0.32884 1.99901 4.31824 0.01160 6.32884 C 6 0.19419 1.99899 3.78907 0.01774 5.80581 N 7 -0.82334 1.99948 5.81251 0.01135 7.82334 H 8 0.40198 0.00000 0.59666 0.00136 0.59802 H 9 0.40198 0.00000 0.59666 0.00136 0.59802 H 10 0.23299 0.00000 0.76581 0.00121 0.76701 H 11 0.22072 0.00000 0.77817 0.00111 0.77928 H 12 0.22072 0.00000 0.77817 0.00111 0.77928 H 13 0.23299 0.00000 0.76581 0.00121 0.76701 ======================================================================= * Total * -0.00000 13.99438 35.87784 0.12777 50.00000 Natural Population -------------------------------------------------------- Core 13.99438 ( 99.9599% of 14) Valence 35.87784 ( 99.6607% of 36) Natural Minimal Basis 49.87223 ( 99.7445% of 50) Natural Rydberg Basis 0.12777 ( 0.2555% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 3.35)3p( 0.01) C 2 [core]2S( 0.93)2p( 3.02)3p( 0.02) N 3 [core]2S( 1.38)2p( 4.08)3p( 0.01)3d( 0.01) C 4 [core]2S( 0.93)2p( 3.02)3p( 0.02) C 5 [core]2S( 0.97)2p( 3.35)3p( 0.01) C 6 [core]2S( 0.84)2p( 2.94)3p( 0.01) N 7 [core]2S( 1.34)2p( 4.47)3p( 0.01) H 8 1S( 0.60) H 9 1S( 0.60) H 10 1S( 0.77) H 11 1S( 0.78) H 12 1S( 0.78) H 13 1S( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 47.01258 2.98742 7 14 0 4 3 4 0.46 2(2) 1.90 47.01258 2.98742 7 14 0 4 3 4 0.46 3(1) 1.80 46.90356 3.09644 7 13 0 5 3 3 0.46 4(2) 1.80 46.90356 3.09644 7 13 0 5 3 3 0.46 5(1) 1.70 48.03722 1.96278 7 15 0 3 1 3 0.46 6(2) 1.70 48.13196 1.86804 7 15 0 3 1 3 0.41 7(3) 1.70 48.03722 1.96278 7 15 0 3 1 3 0.46 8(4) 1.70 48.13196 1.86804 7 15 0 3 1 3 0.41 9(1) 1.60 48.13196 1.86804 7 15 0 3 1 3 0.41 10(2) 1.60 48.56623 1.43377 7 16 0 2 0 3 0.46 11(3) 1.60 48.13196 1.86804 7 15 0 3 1 3 0.41 12(4) 1.60 48.56623 1.43377 7 16 0 2 0 3 0.46 13(5) 1.60 48.13196 1.86804 7 15 0 3 1 3 0.41 14(6) 1.60 48.56623 1.43377 7 16 0 2 0 3 0.46 15(7) 1.60 48.13196 1.86804 7 15 0 3 1 3 0.41 16(8) 1.60 48.56623 1.43377 7 16 0 2 0 3 0.46 17(9) 1.60 48.13196 1.86804 7 15 0 3 1 3 0.41 18(1) 1.50 48.56623 1.43377 7 16 0 2 0 3 0.46 19(2) 1.50 48.13196 1.86804 7 15 0 3 1 3 0.41 20(3) 1.50 48.56623 1.43377 7 16 0 2 0 3 0.46 21(4) 1.50 48.13196 1.86804 7 15 0 3 1 3 0.41 22(5) 1.50 48.56623 1.43377 7 16 0 2 0 3 0.46 23(6) 1.50 48.13196 1.86804 7 15 0 3 1 3 0.41 24(7) 1.50 48.56623 1.43377 7 16 0 2 0 3 0.46 25(8) 1.50 48.13196 1.86804 7 15 0 3 1 3 0.41 26(9) 1.50 48.56623 1.43377 7 16 0 2 0 3 0.46 27(1) 1.60 48.56623 1.43377 7 16 0 2 0 3 0.46 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 13.99439 ( 99.960% of 14) Valence Lewis 34.57183 ( 96.033% of 36) ================== ============================ Total Lewis 48.56623 ( 97.132% of 50) ----------------------------------------------------- Valence non-Lewis 1.35435 ( 2.709% of 50) Rydberg non-Lewis 0.07942 ( 0.159% of 50) ================== ============================ Total non-Lewis 1.43377 ( 2.868% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98398) BD ( 1) C 1 - C 2 ( 51.34%) 0.7165* C 1 s( 35.64%)p 1.80( 64.32%)d 0.00( 0.04%) -0.0002 0.5969 -0.0095 0.0005 0.0011 0.0001 -0.8010 -0.0183 -0.0195 0.0287 0.0001 0.0000 0.0054 -0.0174 -0.0078 ( 48.66%) 0.6975* C 2 s( 38.30%)p 1.61( 61.65%)d 0.00( 0.05%) 0.0001 0.6189 -0.0013 0.0020 0.0019 0.0000 0.7842 0.0126 0.0185 0.0336 -0.0001 0.0000 -0.0012 -0.0177 -0.0117 2. (1.70181) BD ( 2) C 1 - C 2 ( 55.76%) 0.7467* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0012 -0.0016 -0.0001 0.9997 -0.0133 0.0005 0.0013 -0.0007 -0.0001 -0.0153 -0.0123 -0.0003 -0.0005 0.0001 ( 44.24%) 0.6651* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 -0.0008 -0.0001 0.9995 -0.0189 -0.0024 0.0005 0.0010 -0.0003 0.0228 -0.0060 -0.0000 -0.0000 0.0000 3. (1.97399) BD ( 1) C 1 - C 6 ( 48.86%) 0.6990* C 1 s( 34.15%)p 1.93( 65.81%)d 0.00( 0.04%) 0.0000 0.5844 -0.0053 0.0022 -0.0000 0.0001 0.4512 0.0281 -0.6735 0.0024 -0.0002 0.0001 -0.0150 -0.0066 0.0130 ( 51.14%) 0.7151* C 6 s( 35.51%)p 1.81( 64.45%)d 0.00( 0.03%) -0.0002 0.5959 0.0086 0.0008 -0.0013 0.0007 -0.3797 0.0226 0.7070 0.0027 0.0001 0.0000 -0.0130 -0.0041 0.0128 4. (1.98057) BD ( 1) C 1 - H 13 ( 61.74%) 0.7858* C 1 s( 30.17%)p 2.31( 69.79%)d 0.00( 0.05%) -0.0004 0.5491 0.0110 -0.0025 0.0010 0.0012 0.3913 -0.0138 0.7379 -0.0049 -0.0001 -0.0001 0.0155 -0.0058 0.0147 ( 38.26%) 0.6185* H 13 s(100.00%) 1.0000 0.0020 5. (1.98587) BD ( 1) C 2 - N 3 ( 41.03%) 0.6406* C 2 s( 31.51%)p 2.17( 68.42%)d 0.00( 0.06%) -0.0000 0.5609 -0.0239 -0.0006 -0.0003 -0.0001 -0.4242 -0.0640 -0.7071 -0.0163 0.0000 0.0001 0.0196 -0.0059 0.0145 ( 58.97%) 0.7679* N 3 s( 34.95%)p 1.86( 64.85%)d 0.01( 0.20%) -0.0001 0.5911 -0.0089 -0.0001 0.0010 0.0000 0.3867 -0.0154 0.7057 0.0274 0.0001 0.0001 0.0361 -0.0226 0.0133 6. (1.98233) BD ( 1) C 2 - H 12 ( 61.40%) 0.7836* C 2 s( 30.15%)p 2.31( 69.79%)d 0.00( 0.06%) -0.0004 0.5488 0.0164 -0.0016 -0.0018 0.0002 -0.4484 -0.0005 0.7043 -0.0292 0.0001 -0.0002 -0.0199 -0.0047 0.0146 ( 38.60%) 0.6213* H 12 s(100.00%) 1.0000 0.0034 7. (1.98587) BD ( 1) N 3 - C 4 ( 58.97%) 0.7679* N 3 s( 34.95%)p 1.86( 64.85%)d 0.01( 0.20%) -0.0001 0.5911 -0.0089 -0.0001 0.0014 0.0000 0.3867 -0.0154 -0.7057 -0.0274 0.0001 -0.0000 -0.0361 -0.0226 0.0133 ( 41.03%) 0.6406* C 4 s( 31.51%)p 2.17( 68.42%)d 0.00( 0.06%) -0.0000 0.5609 -0.0239 -0.0006 -0.0001 -0.0001 -0.4242 -0.0640 0.7071 0.0163 0.0000 -0.0001 -0.0196 -0.0059 0.0145 8. (1.72158) BD ( 2) N 3 - C 4 ( 60.45%) 0.7775* N 3 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 -0.0002 -0.0000 -0.0001 0.9987 0.0109 -0.0028 0.0001 0.0003 0.0001 0.0492 -0.0055 0.0000 0.0002 0.0001 ( 39.55%) 0.6289* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0002 -0.0003 -0.0002 0.9996 -0.0122 -0.0014 -0.0000 -0.0009 0.0001 -0.0056 0.0264 -0.0000 -0.0001 0.0001 9. (1.98398) BD ( 1) C 4 - C 5 ( 48.66%) 0.6975* C 4 s( 38.30%)p 1.61( 61.65%)d 0.00( 0.05%) 0.0001 0.6189 -0.0013 0.0020 0.0010 0.0001 0.7842 0.0126 -0.0185 -0.0336 -0.0001 -0.0000 0.0012 -0.0177 -0.0117 ( 51.34%) 0.7165* C 5 s( 35.64%)p 1.80( 64.32%)d 0.00( 0.04%) -0.0002 0.5969 -0.0095 0.0005 -0.0015 0.0001 -0.8011 -0.0183 0.0195 -0.0287 0.0001 -0.0001 -0.0054 -0.0174 -0.0078 10. (1.98232) BD ( 1) C 4 - H 11 ( 61.40%) 0.7836* C 4 s( 30.15%)p 2.31( 69.79%)d 0.00( 0.06%) 0.0004 -0.5488 -0.0164 0.0016 0.0013 -0.0002 0.4484 0.0005 0.7043 -0.0292 -0.0001 -0.0002 -0.0199 0.0047 -0.0146 ( 38.60%) 0.6213* H 11 s(100.00%) -1.0000 -0.0034 11. (1.97400) BD ( 1) C 5 - C 6 ( 48.86%) 0.6990* C 5 s( 34.15%)p 1.93( 65.81%)d 0.00( 0.04%) 0.0000 0.5844 -0.0053 0.0022 -0.0036 0.0002 0.4512 0.0281 0.6735 -0.0024 -0.0001 -0.0001 0.0150 -0.0066 0.0130 ( 51.14%) 0.7151* C 6 s( 35.51%)p 1.81( 64.45%)d 0.00( 0.03%) -0.0002 0.5959 0.0086 0.0008 -0.0033 0.0008 -0.3797 0.0226 -0.7070 -0.0027 0.0001 -0.0001 0.0130 -0.0041 0.0128 12. (1.61668) BD ( 2) C 5 - C 6 ( 56.31%) 0.7504* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0008 -0.0023 -0.0003 0.9997 -0.0102 -0.0012 0.0006 0.0054 0.0013 -0.0034 0.0189 0.0000 -0.0003 0.0003 ( 43.69%) 0.6610* C 6 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0062 -0.0059 -0.0002 0.9995 -0.0139 -0.0156 0.0047 -0.0014 -0.0011 -0.0176 -0.0125 -0.0000 -0.0004 0.0004 13. (1.98055) BD ( 1) C 5 - H 10 ( 61.74%) 0.7858* C 5 s( 30.17%)p 2.31( 69.78%)d 0.00( 0.05%) 0.0004 -0.5491 -0.0110 0.0025 -0.0041 -0.0011 -0.3913 0.0138 0.7379 -0.0049 0.0001 -0.0002 0.0155 0.0058 -0.0147 ( 38.26%) 0.6185* H 10 s(100.00%) -1.0000 -0.0020 14. (1.99287) BD ( 1) C 6 - N 7 ( 40.42%) 0.6357* C 6 s( 28.80%)p 2.47( 71.10%)d 0.00( 0.10%) -0.0001 0.5361 -0.0252 -0.0022 0.0163 0.0059 0.8424 0.0326 -0.0000 -0.0000 0.0005 -0.0001 -0.0000 -0.0276 -0.0147 ( 59.58%) 0.7719* N 7 s( 37.52%)p 1.66( 62.43%)d 0.00( 0.04%) 0.0001 0.6125 0.0007 0.0015 -0.0210 0.0008 -0.7898 -0.0089 -0.0000 -0.0000 0.0096 -0.0000 0.0000 -0.0183 -0.0048 15. (1.98872) BD ( 1) N 7 - H 8 ( 70.28%) 0.8383* N 7 s( 26.39%)p 2.79( 73.55%)d 0.00( 0.06%) -0.0002 0.5137 -0.0013 -0.0011 -0.2667 0.0020 0.4050 0.0266 0.7068 0.0074 -0.0095 -0.0177 0.0095 -0.0005 0.0107 ( 29.72%) 0.5452* H 8 s(100.00%) 1.0000 -0.0032 16. (1.98872) BD ( 1) N 7 - H 9 ( 70.28%) 0.8383* N 7 s( 26.39%)p 2.79( 73.55%)d 0.00( 0.06%) -0.0002 0.5137 -0.0013 -0.0011 -0.2667 0.0020 0.4050 0.0266 -0.7068 -0.0074 -0.0095 0.0177 -0.0095 -0.0005 0.0107 ( 29.72%) 0.5452* H 9 s(100.00%) 1.0000 -0.0032 17. (1.99901) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 18. (1.99921) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 0.0003 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 19. (1.99948) CR ( 1) N 3 s(100.00%) 1.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 20. (1.99921) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 21. (1.99901) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 22. (1.99899) CR ( 1) C 6 s(100.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 23. (1.99948) CR ( 1) N 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 -0.0005 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 24. (1.92328) LP ( 1) N 3 s( 30.04%)p 2.32( 69.81%)d 0.01( 0.15%) -0.0002 0.5479 0.0110 0.0003 -0.0023 0.0001 -0.8351 0.0262 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0327 0.0219 25. (1.82471) LP ( 1) N 7 s( 9.61%)p 9.41( 90.34%)d 0.01( 0.05%) 0.0005 0.3099 0.0018 0.0010 0.9251 -0.0312 0.2160 -0.0043 0.0000 0.0000 -0.0129 0.0000 -0.0000 -0.0152 0.0112 26. (0.00384) RY*( 1) C 1 s( 0.01%)p 1.00( 93.36%)d 0.07( 6.63%) -0.0000 0.0059 0.0063 -0.0023 0.0015 0.0289 0.0016 -0.7848 -0.0306 -0.5621 0.0060 -0.0015 0.1991 0.0550 0.1537 27. (0.00209) RY*( 2) C 1 s( 0.11%)p99.99( 97.15%)d25.47( 2.74%) 0.0000 0.0133 0.0260 0.0150 -0.0008 -0.0069 -0.0299 0.5890 0.0091 -0.7897 0.0080 -0.0077 0.1490 -0.0437 -0.0561 28. (0.00056) RY*( 3) C 1 s( 0.54%)p99.99( 78.83%)d38.26( 20.64%) 0.0000 0.0009 0.0706 0.0204 -0.0119 -0.8870 -0.0004 -0.0275 -0.0002 -0.0226 -0.2929 0.3450 -0.0349 -0.0154 0.0064 29. (0.00041) RY*( 4) C 1 s( 58.18%)p 0.17( 10.11%)d 0.55( 31.71%) 0.0000 0.0023 0.7551 0.1073 0.0002 0.3178 -0.0082 0.0018 -0.0077 0.0053 -0.5162 0.2146 -0.0526 0.0393 0.0143 30. (0.00036) RY*( 5) C 1 s( 39.95%)p 0.19( 7.45%)d 1.32( 52.60%) 0.0000 0.0025 0.6266 0.0825 0.0041 -0.2724 -0.0066 -0.0148 -0.0057 0.0031 0.6623 -0.2794 -0.0844 0.0371 0.0288 31. (0.00008) RY*( 6) C 1 s( 2.73%)p 1.08( 2.96%)d34.51( 94.31%) 32. (0.00005) RY*( 7) C 1 s( 36.91%)p 0.10( 3.79%)d 1.61( 59.30%) 33. (0.00003) RY*( 8) C 1 s( 1.55%)p 2.31( 3.58%)d61.25( 94.87%) 34. (0.00002) RY*( 9) C 1 s( 0.65%)p 1.28( 0.84%)d99.99( 98.51%) 35. (0.00002) RY*(10) C 1 s( 59.43%)p 0.03( 2.06%)d 0.65( 38.52%) 36. (0.00757) RY*( 1) C 2 s( 1.36%)p67.15( 91.08%)d 5.58( 7.57%) 0.0000 0.0221 0.1103 -0.0302 -0.0002 -0.0005 -0.0615 0.6185 -0.0197 0.7239 0.0008 0.0007 0.1981 -0.0628 -0.1802 37. (0.00511) RY*( 2) C 2 s( 2.13%)p43.07( 91.63%)d 2.94( 6.25%) 0.0000 -0.0181 0.1185 0.0830 0.0006 -0.0052 -0.0010 -0.7776 0.0417 0.5567 -0.0034 -0.0015 0.1846 -0.0365 -0.1645 38. (0.00132) RY*( 3) C 2 s( 0.03%)p99.99( 6.57%)d99.99( 93.41%) -0.0000 0.0001 0.0162 -0.0024 0.0190 0.2555 -0.0001 0.0025 -0.0008 -0.0020 -0.7715 -0.5821 -0.0037 -0.0025 0.0015 39. (0.00061) RY*( 4) C 2 s( 36.57%)p 0.25( 9.19%)d 1.48( 54.24%) -0.0000 0.0032 0.6044 0.0199 0.0004 0.0131 -0.0057 0.0267 -0.0217 -0.3009 0.0131 0.0061 -0.0261 -0.3156 -0.6648 40. (0.00041) RY*( 5) C 2 s( 0.04%)p99.99( 80.04%)d99.99( 19.92%) -0.0000 0.0003 0.0188 -0.0092 -0.0065 -0.8946 0.0001 0.0044 -0.0005 -0.0094 -0.4166 0.1598 0.0043 0.0020 -0.0042 41. (0.00025) RY*( 6) C 2 s( 53.56%)p 0.03( 1.59%)d 0.84( 44.85%) -0.0000 0.0061 0.7306 0.0431 0.0006 0.0085 0.0059 0.0069 -0.0297 0.1218 0.0095 0.0128 -0.3398 0.3476 0.4604 42. (0.00011) RY*( 7) C 2 s( 42.68%)p 0.05( 2.28%)d 1.29( 55.04%) 0.0000 0.0053 -0.2414 0.6070 0.0002 -0.0050 -0.0149 0.0348 -0.0116 0.1458 -0.0151 0.0111 -0.6560 0.1508 -0.3114 43. (0.00001) RY*( 8) C 2 s( 60.37%)p 0.06( 3.50%)d 0.60( 36.13%) 44. (0.00001) RY*( 9) C 2 s( 3.30%)p 0.27( 0.89%)d29.05( 95.81%) 45. (0.00001) RY*(10) C 2 s( 0.01%)p99.99( 13.43%)d99.99( 86.56%) 46. (0.00450) RY*( 1) N 3 s( 1.98%)p48.90( 96.78%)d 0.63( 1.24%) 0.0000 0.0075 0.1405 -0.0007 0.0001 0.0023 0.0345 0.9832 -0.0000 0.0000 -0.0005 -0.0000 -0.0000 -0.0054 -0.1112 47. (0.00222) RY*( 2) N 3 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) -0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0003 0.0000 -0.0000 -0.0408 0.9985 0.0001 -0.0038 0.0375 -0.0000 -0.0000 48. (0.00064) RY*( 3) N 3 s( 0.05%)p99.99( 95.21%)d99.99( 4.74%) -0.0000 0.0000 0.0213 -0.0024 -0.0211 0.9755 0.0002 -0.0054 0.0000 -0.0006 0.2028 -0.0795 -0.0003 -0.0005 -0.0020 49. (0.00032) RY*( 4) N 3 s( 0.00%)p 1.00( 0.61%)d99.99( 99.39%) 0.0000 0.0000 0.0021 -0.0003 0.0039 0.0779 0.0000 -0.0005 -0.0005 0.0036 0.0160 0.9968 0.0056 0.0000 -0.0002 50. (0.00016) RY*( 5) N 3 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0495 -0.0395 -0.0000 -0.0055 0.9980 -0.0000 0.0000 51. (0.00006) RY*( 6) N 3 s( 68.98%)p 0.01( 0.98%)d 0.44( 30.04%) 52. (0.00004) RY*( 7) N 3 s( 26.27%)p 0.09( 2.37%)d 2.72( 71.36%) 53. (0.00002) RY*( 8) N 3 s( 29.46%)p 0.00( 0.04%)d 2.39( 70.50%) 54. (0.00000) RY*( 9) N 3 s( 73.29%)p 0.00( 0.10%)d 0.36( 26.62%) 55. (0.00000) RY*(10) N 3 s( 0.04%)p99.99( 4.40%)d99.99( 95.56%) 56. (0.00757) RY*( 1) C 4 s( 1.36%)p67.15( 91.08%)d 5.58( 7.57%) 0.0000 0.0221 0.1103 -0.0302 0.0001 -0.0005 -0.0615 0.6185 0.0197 -0.7240 0.0006 -0.0007 -0.1981 -0.0628 -0.1802 57. (0.00511) RY*( 2) C 4 s( 2.13%)p43.07( 91.63%)d 2.94( 6.25%) 0.0000 -0.0181 0.1185 0.0830 -0.0000 -0.0049 -0.0010 -0.7776 -0.0417 -0.5567 -0.0032 0.0015 -0.1846 -0.0365 -0.1645 58. (0.00154) RY*( 3) C 4 s( 0.02%)p99.99( 10.37%)d99.99( 89.61%) 0.0000 0.0000 0.0144 -0.0018 -0.0159 0.3216 -0.0001 0.0021 0.0008 0.0014 -0.7383 0.5924 0.0038 -0.0026 0.0017 59. (0.00061) RY*( 4) C 4 s( 36.57%)p 0.25( 9.19%)d 1.48( 54.24%) 0.0000 0.0032 0.6044 0.0199 0.0006 0.0107 -0.0057 0.0267 0.0217 0.3009 0.0117 -0.0064 0.0261 -0.3156 -0.6648 60. (0.00039) RY*( 5) C 4 s( 0.05%)p99.99( 76.18%)d99.99( 23.77%) -0.0000 0.0003 0.0204 -0.0090 -0.0102 -0.8727 0.0002 0.0042 0.0006 0.0082 -0.4733 -0.1169 -0.0030 0.0036 -0.0009 61. (0.00025) RY*( 6) C 4 s( 53.56%)p 0.03( 1.59%)d 0.84( 44.85%) -0.0000 0.0061 0.7305 0.0431 0.0008 0.0112 0.0059 0.0069 0.0297 -0.1218 0.0106 -0.0122 0.3398 0.3476 0.4604 62. (0.00011) RY*( 7) C 4 s( 42.68%)p 0.05( 2.28%)d 1.29( 55.04%) 0.0000 0.0053 -0.2414 0.6070 0.0002 -0.0047 -0.0149 0.0348 0.0116 -0.1458 -0.0151 -0.0110 0.6560 0.1508 -0.3114 63. (0.00001) RY*( 8) C 4 s( 60.37%)p 0.06( 3.50%)d 0.60( 36.13%) 64. (0.00001) RY*( 9) C 4 s( 3.30%)p 0.27( 0.89%)d29.06( 95.81%) 65. (0.00001) RY*(10) C 4 s( 0.01%)p99.99( 13.50%)d99.99( 86.49%) 66. (0.00385) RY*( 1) C 5 s( 0.01%)p 1.00( 93.35%)d 0.07( 6.64%) -0.0000 0.0059 0.0062 -0.0023 -0.0001 0.0319 0.0015 -0.7846 0.0306 0.5621 0.0090 0.0036 -0.1991 0.0551 0.1537 67. (0.00209) RY*( 2) C 5 s( 0.11%)p99.99( 97.15%)d25.28( 2.74%) 0.0000 0.0133 0.0261 0.0150 -0.0015 -0.0055 -0.0299 0.5892 -0.0091 0.7896 0.0068 0.0074 -0.1490 -0.0437 -0.0561 68. (0.00063) RY*( 3) C 5 s( 0.47%)p99.99( 69.06%)d64.23( 30.47%) 0.0000 0.0009 0.0662 0.0190 -0.0025 -0.8301 -0.0003 -0.0291 0.0004 0.0250 -0.3962 -0.3830 0.0280 -0.0162 0.0040 69. (0.00039) RY*( 4) C 5 s( 85.50%)p 0.07( 6.04%)d 0.10( 8.46%) 0.0000 0.0030 0.9159 0.1272 0.0056 0.2453 -0.0098 -0.0029 0.0091 -0.0075 -0.2581 -0.0966 0.0750 0.0499 0.0220 70. (0.00034) RY*( 5) C 5 s( 12.68%)p 1.68( 21.36%)d 5.20( 65.96%) 0.0000 0.0017 0.3530 0.0466 -0.0068 -0.4618 -0.0037 -0.0155 0.0027 0.0024 0.7551 0.2891 0.0696 0.0205 0.0255 71. (0.00008) RY*( 6) C 5 s( 2.73%)p 1.08( 2.96%)d34.50( 94.31%) 72. (0.00005) RY*( 7) C 5 s( 36.92%)p 0.10( 3.79%)d 1.61( 59.29%) 73. (0.00003) RY*( 8) C 5 s( 1.57%)p 2.24( 3.51%)d60.45( 94.92%) 74. (0.00002) RY*( 9) C 5 s( 0.65%)p 1.30( 0.84%)d99.99( 98.51%) 75. (0.00002) RY*(10) C 5 s( 59.40%)p 0.03( 2.06%)d 0.65( 38.54%) 76. (0.00505) RY*( 1) C 6 s( 0.00%)p 1.00( 93.87%)d 0.07( 6.13%) 0.0000 0.0002 -0.0001 -0.0002 0.0012 -0.0002 -0.0000 -0.0055 0.0009 0.9688 0.0046 0.0013 0.2476 -0.0010 -0.0013 77. (0.00459) RY*( 2) C 6 s( 2.43%)p36.28( 88.05%)d 3.92( 9.52%) -0.0000 -0.0397 0.1506 0.0003 -0.0047 0.0870 0.0027 0.9343 0.0000 0.0060 -0.1194 -0.0090 0.0017 0.1729 0.2258 78. (0.00212) RY*( 3) C 6 s( 6.45%)p 0.34( 2.18%)d14.16( 91.36%) -0.0000 -0.0026 0.2504 -0.0426 0.0212 0.1343 0.0062 0.0572 -0.0001 -0.0033 0.9493 0.1042 -0.0038 0.0243 0.0322 79. (0.00082) RY*( 4) C 6 s( 46.15%)p 0.90( 41.62%)d 0.27( 12.24%) -0.0000 0.0144 0.6589 -0.1647 -0.0051 -0.6236 0.0325 -0.1620 -0.0000 0.0001 -0.0989 0.0125 -0.0006 0.2191 0.2538 80. (0.00075) RY*( 5) C 6 s( 0.24%)p 0.39( 0.09%)d99.99( 99.67%) -0.0000 0.0005 0.0488 -0.0043 -0.0101 0.0243 0.0016 -0.0098 0.0010 -0.0118 0.0932 -0.9927 0.0494 0.0057 0.0038 81. (0.00024) RY*( 6) C 6 s( 51.61%)p 0.76( 39.00%)d 0.18( 9.39%) -0.0000 0.0088 0.6422 0.3219 0.0096 0.6060 0.0141 -0.1497 -0.0006 0.0086 -0.2291 0.0227 -0.0328 0.0432 -0.1948 82. (0.00023) RY*( 7) C 6 s( 0.05%)p99.99( 6.18%)d99.99( 93.76%) 0.0000 0.0003 0.0205 0.0115 0.0007 0.0189 0.0004 -0.0045 0.0187 -0.2472 -0.0098 0.0516 0.9669 0.0012 -0.0071 83. (0.00010) RY*( 8) C 6 s( 6.00%)p 3.63( 21.80%)d12.03( 72.20%) -0.0000 -0.0148 0.1829 0.1623 -0.0053 -0.3817 -0.0209 0.2681 -0.0000 0.0001 0.0339 -0.0061 -0.0007 -0.5103 -0.6785 84. (0.00007) RY*( 9) C 6 s( 75.39%)p 0.09( 7.16%)d 0.23( 17.46%) 85. (0.00001) RY*(10) C 6 s( 11.84%)p 0.01( 0.10%)d 7.44( 88.06%) 86. (0.00191) RY*( 1) N 7 s( 2.45%)p35.19( 86.15%)d 4.66( 11.40%) 0.0000 -0.0012 0.1565 -0.0002 -0.0274 -0.9209 0.0040 -0.1128 0.0000 -0.0000 0.3373 -0.0000 0.0000 0.0153 -0.0069 87. (0.00189) RY*( 2) N 7 s( 0.00%)p 1.00( 85.73%)d 0.17( 14.27%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0048 0.9259 -0.0000 -0.0047 -0.3777 0.0000 0.0000 88. (0.00022) RY*( 3) N 7 s( 13.68%)p 6.15( 84.13%)d 0.16( 2.19%) -0.0000 -0.0216 0.3494 -0.1194 0.0112 -0.0836 -0.0254 0.9130 0.0000 0.0000 -0.0788 -0.0000 -0.0000 -0.1233 -0.0224 89. (0.00001) RY*( 4) N 7 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 90. (0.00002) RY*( 5) N 7 s( 1.02%)p 2.76( 2.81%)d94.52( 96.17%) 91. (0.00002) RY*( 6) N 7 s( 15.09%)p 0.15( 2.30%)d 5.47( 82.61%) 92. (0.00000) RY*( 7) N 7 s( 88.87%)p 0.01( 0.61%)d 0.12( 10.53%) 93. (0.00001) RY*( 8) N 7 s( 0.00%)p 1.00( 14.29%)d 6.00( 85.71%) 94. (0.00001) RY*( 9) N 7 s( 78.85%)p 0.16( 12.80%)d 0.11( 8.35%) 95. (0.00000) RY*(10) N 7 s( 0.14%)p82.11( 11.25%)d99.99( 88.61%) 96. (0.00137) RY*( 1) H 8 s(100.00%) 0.0032 1.0000 97. (0.00137) RY*( 1) H 9 s(100.00%) 0.0032 1.0000 98. (0.00121) RY*( 1) H 10 s(100.00%) -0.0020 1.0000 99. (0.00112) RY*( 1) H 11 s(100.00%) -0.0034 1.0000 100. (0.00112) RY*( 1) H 12 s(100.00%) -0.0034 1.0000 101. (0.00121) RY*( 1) H 13 s(100.00%) -0.0020 1.0000 102. (0.02477) BD*( 1) C 1 - C 2 ( 48.66%) 0.6975* C 1 s( 35.64%)p 1.80( 64.32%)d 0.00( 0.04%) 0.0002 -0.5969 0.0095 -0.0005 -0.0011 -0.0001 0.8010 0.0183 0.0195 -0.0287 -0.0001 -0.0000 -0.0054 0.0174 0.0078 ( 51.34%) -0.7165* C 2 s( 38.30%)p 1.61( 61.65%)d 0.00( 0.05%) -0.0001 -0.6189 0.0013 -0.0020 -0.0019 -0.0000 -0.7842 -0.0126 -0.0185 -0.0336 0.0001 -0.0000 0.0012 0.0177 0.0117 103. (0.31338) BD*( 2) C 1 - C 2 ( 44.24%) 0.6651* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0012 0.0016 0.0001 -0.9997 0.0133 -0.0005 -0.0013 0.0007 0.0001 0.0153 0.0123 0.0003 0.0005 -0.0001 ( 55.76%) -0.7467* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 0.0008 0.0001 -0.9995 0.0189 0.0024 -0.0005 -0.0010 0.0003 -0.0228 0.0060 0.0000 0.0000 -0.0000 104. (0.02288) BD*( 1) C 1 - C 6 ( 51.14%) 0.7151* C 1 s( 34.15%)p 1.93( 65.81%)d 0.00( 0.04%) 0.0000 0.5844 -0.0053 0.0022 -0.0000 0.0001 0.4512 0.0281 -0.6735 0.0024 -0.0002 0.0001 -0.0150 -0.0066 0.0130 ( 48.86%) -0.6990* C 6 s( 35.51%)p 1.81( 64.45%)d 0.00( 0.03%) -0.0002 0.5959 0.0086 0.0008 -0.0013 0.0007 -0.3797 0.0226 0.7070 0.0027 0.0001 0.0000 -0.0130 -0.0041 0.0128 105. (0.01313) BD*( 1) C 1 - H 13 ( 38.26%) 0.6185* C 1 s( 30.17%)p 2.31( 69.79%)d 0.00( 0.05%) 0.0004 -0.5491 -0.0110 0.0025 -0.0010 -0.0012 -0.3913 0.0138 -0.7379 0.0049 0.0001 0.0001 -0.0155 0.0058 -0.0147 ( 61.74%) -0.7858* H 13 s(100.00%) -1.0000 -0.0020 106. (0.01450) BD*( 1) C 2 - N 3 ( 58.97%) 0.7679* C 2 s( 31.51%)p 2.17( 68.42%)d 0.00( 0.06%) -0.0000 0.5609 -0.0239 -0.0006 -0.0003 -0.0001 -0.4242 -0.0640 -0.7071 -0.0163 0.0000 0.0001 0.0196 -0.0059 0.0145 ( 41.03%) -0.6406* N 3 s( 34.95%)p 1.86( 64.85%)d 0.01( 0.20%) -0.0001 0.5911 -0.0089 -0.0001 0.0010 0.0000 0.3867 -0.0154 0.7057 0.0274 0.0001 0.0001 0.0361 -0.0226 0.0133 107. (0.02102) BD*( 1) C 2 - H 12 ( 38.60%) 0.6213* C 2 s( 30.15%)p 2.31( 69.79%)d 0.00( 0.06%) 0.0004 -0.5488 -0.0164 0.0016 0.0018 -0.0002 0.4484 0.0005 -0.7043 0.0292 -0.0001 0.0002 0.0199 0.0047 -0.0146 ( 61.40%) -0.7836* H 12 s(100.00%) -1.0000 -0.0034 108. (0.01450) BD*( 1) N 3 - C 4 ( 41.03%) 0.6406* N 3 s( 34.95%)p 1.86( 64.85%)d 0.01( 0.20%) 0.0001 -0.5911 0.0089 0.0001 -0.0014 -0.0000 -0.3867 0.0154 0.7057 0.0274 -0.0001 0.0000 0.0361 0.0226 -0.0133 ( 58.97%) -0.7679* C 4 s( 31.51%)p 2.17( 68.42%)d 0.00( 0.06%) 0.0000 -0.5609 0.0239 0.0006 0.0001 0.0001 0.4242 0.0640 -0.7071 -0.0163 -0.0000 0.0001 0.0196 0.0059 -0.0145 109. (0.40791) BD*( 2) N 3 - C 4 ( 39.55%) 0.6289* N 3 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) -0.0000 0.0002 0.0000 0.0001 -0.9987 -0.0109 0.0028 -0.0001 -0.0003 -0.0001 -0.0492 0.0055 -0.0000 -0.0002 -0.0001 ( 60.45%) -0.7775* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 -0.0002 0.0003 0.0002 -0.9996 0.0122 0.0014 0.0000 0.0009 -0.0001 0.0056 -0.0264 0.0000 0.0001 -0.0001 110. (0.02477) BD*( 1) C 4 - C 5 ( 51.34%) 0.7165* C 4 s( 38.30%)p 1.61( 61.65%)d 0.00( 0.05%) 0.0001 0.6189 -0.0013 0.0020 0.0010 0.0001 0.7842 0.0126 -0.0185 -0.0336 -0.0001 -0.0000 0.0012 -0.0177 -0.0117 ( 48.66%) -0.6975* C 5 s( 35.64%)p 1.80( 64.32%)d 0.00( 0.04%) -0.0002 0.5969 -0.0095 0.0005 -0.0015 0.0001 -0.8011 -0.0183 0.0195 -0.0287 0.0001 -0.0001 -0.0054 -0.0174 -0.0078 111. (0.02102) BD*( 1) C 4 - H 11 ( 38.60%) 0.6213* C 4 s( 30.15%)p 2.31( 69.79%)d 0.00( 0.06%) -0.0004 0.5488 0.0164 -0.0016 -0.0013 0.0002 -0.4484 -0.0005 -0.7043 0.0292 0.0001 0.0002 0.0199 -0.0047 0.0146 ( 61.40%) -0.7836* H 11 s(100.00%) 1.0000 0.0034 112. (0.02289) BD*( 1) C 5 - C 6 ( 51.14%) 0.7151* C 5 s( 34.15%)p 1.93( 65.81%)d 0.00( 0.04%) 0.0000 0.5844 -0.0053 0.0022 -0.0036 0.0002 0.4512 0.0281 0.6735 -0.0024 -0.0001 -0.0001 0.0150 -0.0066 0.0130 ( 48.86%) -0.6990* C 6 s( 35.51%)p 1.81( 64.45%)d 0.00( 0.03%) -0.0002 0.5959 0.0086 0.0008 -0.0033 0.0008 -0.3797 0.0226 -0.7070 -0.0027 0.0001 -0.0001 0.0130 -0.0041 0.0128 113. (0.40557) BD*( 2) C 5 - C 6 ( 43.69%) 0.6610* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0008 0.0023 0.0003 -0.9997 0.0102 0.0012 -0.0006 -0.0054 -0.0013 0.0034 -0.0189 -0.0000 0.0003 -0.0003 ( 56.31%) -0.7504* C 6 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0062 0.0059 0.0002 -0.9995 0.0139 0.0156 -0.0047 0.0014 0.0011 0.0176 0.0125 0.0000 0.0004 -0.0004 114. (0.01313) BD*( 1) C 5 - H 10 ( 38.26%) 0.6185* C 5 s( 30.17%)p 2.31( 69.78%)d 0.00( 0.05%) -0.0004 0.5491 0.0110 -0.0025 0.0041 0.0011 0.3913 -0.0138 -0.7379 0.0049 -0.0001 0.0002 -0.0155 -0.0058 0.0147 ( 61.74%) -0.7858* H 10 s(100.00%) 1.0000 0.0020 115. (0.01916) BD*( 1) C 6 - N 7 ( 59.58%) 0.7719* C 6 s( 28.80%)p 2.47( 71.10%)d 0.00( 0.10%) -0.0001 0.5361 -0.0252 -0.0022 0.0163 0.0059 0.8424 0.0326 -0.0000 -0.0000 0.0005 -0.0001 -0.0000 -0.0276 -0.0147 ( 40.42%) -0.6357* N 7 s( 37.52%)p 1.66( 62.43%)d 0.00( 0.04%) 0.0001 0.6125 0.0007 0.0015 -0.0210 0.0008 -0.7898 -0.0089 -0.0000 -0.0000 0.0096 -0.0000 0.0000 -0.0183 -0.0048 116. (0.00787) BD*( 1) N 7 - H 8 ( 29.72%) 0.5452* N 7 s( 26.39%)p 2.79( 73.55%)d 0.00( 0.06%) 0.0002 -0.5137 0.0013 0.0011 0.2667 -0.0020 -0.4050 -0.0266 -0.7068 -0.0074 0.0095 0.0177 -0.0095 0.0005 -0.0107 ( 70.28%) -0.8383* H 8 s(100.00%) -1.0000 0.0032 117. (0.00787) BD*( 1) N 7 - H 9 ( 29.72%) 0.5452* N 7 s( 26.39%)p 2.79( 73.55%)d 0.00( 0.06%) 0.0002 -0.5137 0.0013 0.0011 0.2667 -0.0020 -0.4050 -0.0266 0.7068 0.0074 0.0095 -0.0177 0.0095 0.0005 -0.0107 ( 70.28%) -0.8383* H 9 s(100.00%) -1.0000 0.0032 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 92.6 270.0 89.4 270.1 3.2 86.3 89.9 1.2 2. BD ( 2) C 1 - C 2 92.6 270.0 90.0 180.1 89.9 90.0 179.9 89.9 3. BD ( 1) C 1 - C 6 148.5 90.0 144.5 90.0 4.0 26.7 269.9 4.8 5. BD ( 1) C 2 - N 3 147.9 269.9 146.0 270.0 1.9 26.9 89.8 5.2 6. BD ( 1) C 2 - H 12 32.0 269.8 33.6 269.8 1.6 -- -- -- 7. BD ( 1) N 3 - C 4 147.9 89.9 153.1 89.8 5.2 34.0 270.0 1.9 8. BD ( 2) N 3 - C 4 147.9 89.9 90.0 179.8 90.0 90.0 179.9 89.9 9. BD ( 1) C 4 - C 5 92.6 90.0 93.7 89.9 1.2 90.6 269.9 3.2 10. BD ( 1) C 4 - H 11 148.0 269.8 146.4 269.9 1.6 -- -- -- 11. BD ( 1) C 5 - C 6 31.5 90.0 35.5 90.4 4.0 153.3 269.6 4.8 12. BD ( 2) C 5 - C 6 31.5 90.0 90.4 180.0 90.3 89.9 179.4 90.5 15. BD ( 1) N 7 - H 8 33.5 124.6 35.3 121.5 2.5 -- -- -- 16. BD ( 1) N 7 - H 9 146.5 124.6 144.7 121.5 2.5 -- -- -- 24. LP ( 1) N 3 -- -- 90.0 269.8 -- -- -- -- 25. LP ( 1) N 7 -- -- 90.0 13.3 -- -- -- -- 103. BD*( 2) C 1 - C 2 92.6 270.0 90.0 180.1 89.9 90.0 179.9 89.9 109. BD*( 2) N 3 - C 4 147.9 89.9 90.0 179.8 90.0 90.0 179.9 89.9 113. BD*( 2) C 5 - C 6 31.5 90.0 90.4 180.0 90.3 89.9 179.4 90.5 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 / 47. RY*( 2) N 3 1.35 1.85 0.045 1. BD ( 1) C 1 - C 2 / 76. RY*( 1) C 6 1.85 1.72 0.050 1. BD ( 1) C 1 - C 2 / 77. RY*( 2) C 6 0.58 1.90 0.030 1. BD ( 1) C 1 - C 2 /104. BD*( 1) C 1 - C 6 2.65 1.26 0.052 1. BD ( 1) C 1 - C 2 /105. BD*( 1) C 1 - H 13 1.45 1.16 0.037 1. BD ( 1) C 1 - C 2 /106. BD*( 1) C 2 - N 3 1.14 1.25 0.034 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 2 - H 12 1.07 1.18 0.032 1. BD ( 1) C 1 - C 2 /115. BD*( 1) C 6 - N 7 4.27 1.15 0.063 2. BD ( 2) C 1 - C 2 / 28. RY*( 3) C 1 0.56 1.13 0.024 2. BD ( 2) C 1 - C 2 / 48. RY*( 3) N 3 0.89 1.11 0.030 2. BD ( 2) C 1 - C 2 / 80. RY*( 5) C 6 0.53 2.15 0.033 2. BD ( 2) C 1 - C 2 /103. BD*( 2) C 1 - C 2 0.65 0.29 0.012 2. BD ( 2) C 1 - C 2 /109. BD*( 2) N 3 - C 4 13.17 0.27 0.055 2. BD ( 2) C 1 - C 2 /113. BD*( 2) C 5 - C 6 24.38 0.28 0.075 3. BD ( 1) C 1 - C 6 / 36. RY*( 1) C 2 1.82 1.51 0.047 3. BD ( 1) C 1 - C 6 / 66. RY*( 1) C 5 1.03 1.89 0.040 3. BD ( 1) C 1 - C 6 / 87. RY*( 2) N 7 0.68 1.95 0.033 3. BD ( 1) C 1 - C 6 /102. BD*( 1) C 1 - C 2 2.27 1.28 0.048 3. BD ( 1) C 1 - C 6 /105. BD*( 1) C 1 - H 13 1.07 1.16 0.032 3. BD ( 1) C 1 - C 6 /107. BD*( 1) C 2 - H 12 2.06 1.18 0.044 3. BD ( 1) C 1 - C 6 /112. BD*( 1) C 5 - C 6 3.28 1.25 0.057 3. BD ( 1) C 1 - C 6 /114. BD*( 1) C 5 - H 10 2.31 1.16 0.046 3. BD ( 1) C 1 - C 6 /115. BD*( 1) C 6 - N 7 1.17 1.15 0.033 3. BD ( 1) C 1 - C 6 /117. BD*( 1) N 7 - H 9 1.97 1.15 0.043 4. BD ( 1) C 1 - H 13 / 37. RY*( 2) C 2 1.09 1.61 0.037 4. BD ( 1) C 1 - H 13 / 77. RY*( 2) C 6 1.33 1.72 0.043 4. BD ( 1) C 1 - H 13 /102. BD*( 1) C 1 - C 2 1.03 1.11 0.030 4. BD ( 1) C 1 - H 13 /104. BD*( 1) C 1 - C 6 0.78 1.08 0.026 4. BD ( 1) C 1 - H 13 /106. BD*( 1) C 2 - N 3 4.37 1.07 0.061 4. BD ( 1) C 1 - H 13 /112. BD*( 1) C 5 - C 6 3.77 1.08 0.057 5. BD ( 1) C 2 - N 3 / 27. RY*( 2) C 1 1.30 1.62 0.041 5. BD ( 1) C 2 - N 3 / 57. RY*( 2) C 4 2.85 1.88 0.066 5. BD ( 1) C 2 - N 3 /102. BD*( 1) C 1 - C 2 1.53 1.38 0.041 5. BD ( 1) C 2 - N 3 /105. BD*( 1) C 1 - H 13 1.67 1.26 0.041 5. BD ( 1) C 2 - N 3 /108. BD*( 1) N 3 - C 4 0.97 1.35 0.032 5. BD ( 1) C 2 - N 3 /111. BD*( 1) C 4 - H 11 2.55 1.28 0.051 6. BD ( 1) C 2 - H 12 / 26. RY*( 1) C 1 0.74 1.71 0.032 6. BD ( 1) C 2 - H 12 / 46. RY*( 1) N 3 1.20 1.38 0.036 6. BD ( 1) C 2 - H 12 /102. BD*( 1) C 1 - C 2 0.54 1.10 0.022 6. BD ( 1) C 2 - H 12 /104. BD*( 1) C 1 - C 6 4.11 1.07 0.059 6. BD ( 1) C 2 - H 12 /108. BD*( 1) N 3 - C 4 4.46 1.06 0.062 7. BD ( 1) N 3 - C 4 / 37. RY*( 2) C 2 2.85 1.88 0.066 7. BD ( 1) N 3 - C 4 / 67. RY*( 2) C 5 1.30 1.62 0.041 7. BD ( 1) N 3 - C 4 /106. BD*( 1) C 2 - N 3 0.97 1.35 0.032 7. BD ( 1) N 3 - C 4 /107. BD*( 1) C 2 - H 12 2.55 1.28 0.051 7. BD ( 1) N 3 - C 4 /110. BD*( 1) C 4 - C 5 1.53 1.38 0.041 7. BD ( 1) N 3 - C 4 /114. BD*( 1) C 5 - H 10 1.67 1.26 0.041 8. BD ( 2) N 3 - C 4 / 38. RY*( 3) C 2 1.44 2.30 0.055 8. BD ( 2) N 3 - C 4 / 40. RY*( 5) C 2 0.62 1.11 0.025 8. BD ( 2) N 3 - C 4 / 70. RY*( 5) C 5 0.59 1.82 0.031 8. BD ( 2) N 3 - C 4 /103. BD*( 2) C 1 - C 2 29.27 0.31 0.086 8. BD ( 2) N 3 - C 4 /113. BD*( 2) C 5 - C 6 11.50 0.31 0.055 9. BD ( 1) C 4 - C 5 / 47. RY*( 2) N 3 1.35 1.85 0.045 9. BD ( 1) C 4 - C 5 / 76. RY*( 1) C 6 1.87 1.72 0.051 9. BD ( 1) C 4 - C 5 / 77. RY*( 2) C 6 0.56 1.90 0.029 9. BD ( 1) C 4 - C 5 /108. BD*( 1) N 3 - C 4 1.14 1.25 0.034 9. BD ( 1) C 4 - C 5 /111. BD*( 1) C 4 - H 11 1.07 1.18 0.032 9. BD ( 1) C 4 - C 5 /112. BD*( 1) C 5 - C 6 2.65 1.26 0.052 9. BD ( 1) C 4 - C 5 /114. BD*( 1) C 5 - H 10 1.45 1.16 0.037 9. BD ( 1) C 4 - C 5 /115. BD*( 1) C 6 - N 7 4.27 1.15 0.063 10. BD ( 1) C 4 - H 11 / 46. RY*( 1) N 3 1.20 1.38 0.036 10. BD ( 1) C 4 - H 11 / 66. RY*( 1) C 5 0.74 1.71 0.032 10. BD ( 1) C 4 - H 11 /106. BD*( 1) C 2 - N 3 4.46 1.06 0.062 10. BD ( 1) C 4 - H 11 /110. BD*( 1) C 4 - C 5 0.54 1.10 0.022 10. BD ( 1) C 4 - H 11 /112. BD*( 1) C 5 - C 6 4.11 1.07 0.059 11. BD ( 1) C 5 - C 6 / 26. RY*( 1) C 1 1.03 1.89 0.040 11. BD ( 1) C 5 - C 6 / 56. RY*( 1) C 4 1.82 1.51 0.047 11. BD ( 1) C 5 - C 6 / 87. RY*( 2) N 7 0.68 1.95 0.033 11. BD ( 1) C 5 - C 6 /104. BD*( 1) C 1 - C 6 3.28 1.25 0.057 11. BD ( 1) C 5 - C 6 /105. BD*( 1) C 1 - H 13 2.31 1.16 0.046 11. BD ( 1) C 5 - C 6 /110. BD*( 1) C 4 - C 5 2.27 1.28 0.048 11. BD ( 1) C 5 - C 6 /111. BD*( 1) C 4 - H 11 2.06 1.18 0.044 11. BD ( 1) C 5 - C 6 /114. BD*( 1) C 5 - H 10 1.07 1.16 0.032 11. BD ( 1) C 5 - C 6 /115. BD*( 1) C 6 - N 7 1.17 1.15 0.033 11. BD ( 1) C 5 - C 6 /116. BD*( 1) N 7 - H 8 1.97 1.15 0.043 12. BD ( 2) C 5 - C 6 / 28. RY*( 3) C 1 1.44 1.13 0.040 12. BD ( 2) C 5 - C 6 / 60. RY*( 5) C 4 1.80 1.13 0.045 12. BD ( 2) C 5 - C 6 / 70. RY*( 5) C 5 0.53 1.79 0.030 12. BD ( 2) C 5 - C 6 / 86. RY*( 1) N 7 1.36 1.09 0.038 12. BD ( 2) C 5 - C 6 /103. BD*( 2) C 1 - C 2 14.10 0.28 0.058 12. BD ( 2) C 5 - C 6 /109. BD*( 2) N 3 - C 4 32.40 0.27 0.084 12. BD ( 2) C 5 - C 6 /113. BD*( 2) C 5 - C 6 1.35 0.28 0.017 13. BD ( 1) C 5 - H 10 / 57. RY*( 2) C 4 1.09 1.61 0.037 13. BD ( 1) C 5 - H 10 / 77. RY*( 2) C 6 1.33 1.72 0.043 13. BD ( 1) C 5 - H 10 /104. BD*( 1) C 1 - C 6 3.77 1.08 0.057 13. BD ( 1) C 5 - H 10 /108. BD*( 1) N 3 - C 4 4.37 1.07 0.061 13. BD ( 1) C 5 - H 10 /110. BD*( 1) C 4 - C 5 1.03 1.11 0.030 13. BD ( 1) C 5 - H 10 /112. BD*( 1) C 5 - C 6 0.78 1.08 0.026 14. BD ( 1) C 6 - N 7 / 26. RY*( 1) C 1 0.66 2.01 0.032 14. BD ( 1) C 6 - N 7 / 66. RY*( 1) C 5 0.66 2.01 0.032 14. BD ( 1) C 6 - N 7 /102. BD*( 1) C 1 - C 2 1.21 1.40 0.037 14. BD ( 1) C 6 - N 7 /104. BD*( 1) C 1 - C 6 1.53 1.37 0.041 14. BD ( 1) C 6 - N 7 /110. BD*( 1) C 4 - C 5 1.21 1.40 0.037 14. BD ( 1) C 6 - N 7 /112. BD*( 1) C 5 - C 6 1.53 1.37 0.041 15. BD ( 1) N 7 - H 8 / 76. RY*( 1) C 6 1.12 1.67 0.039 15. BD ( 1) N 7 - H 8 / 79. RY*( 4) C 6 0.53 1.79 0.028 15. BD ( 1) N 7 - H 8 /112. BD*( 1) C 5 - C 6 4.12 1.21 0.063 16. BD ( 1) N 7 - H 9 / 76. RY*( 1) C 6 1.11 1.67 0.039 16. BD ( 1) N 7 - H 9 / 79. RY*( 4) C 6 0.53 1.79 0.028 16. BD ( 1) N 7 - H 9 /104. BD*( 1) C 1 - C 6 4.13 1.21 0.063 17. CR ( 1) C 1 / 36. RY*( 1) C 2 1.11 10.86 0.098 17. CR ( 1) C 1 / 37. RY*( 2) C 2 1.05 11.13 0.097 17. CR ( 1) C 1 / 76. RY*( 1) C 6 1.78 11.06 0.125 17. CR ( 1) C 1 / 77. RY*( 2) C 6 0.57 11.24 0.072 17. CR ( 1) C 1 /106. BD*( 1) C 2 - N 3 0.74 10.59 0.079 17. CR ( 1) C 1 /107. BD*( 1) C 2 - H 12 0.59 10.52 0.071 17. CR ( 1) C 1 /112. BD*( 1) C 5 - C 6 0.82 10.60 0.084 17. CR ( 1) C 1 /115. BD*( 1) C 6 - N 7 0.90 10.49 0.087 18. CR ( 1) C 2 / 26. RY*( 1) C 1 0.89 11.27 0.089 18. CR ( 1) C 2 / 27. RY*( 2) C 1 0.78 10.90 0.083 18. CR ( 1) C 2 / 47. RY*( 2) N 3 0.91 11.23 0.090 18. CR ( 1) C 2 /104. BD*( 1) C 1 - C 6 0.78 10.64 0.082 18. CR ( 1) C 2 /105. BD*( 1) C 1 - H 13 0.73 10.54 0.078 18. CR ( 1) C 2 /108. BD*( 1) N 3 - C 4 1.26 10.63 0.104 19. CR ( 1) N 3 / 36. RY*( 1) C 2 2.62 14.94 0.177 19. CR ( 1) N 3 / 56. RY*( 1) C 4 2.62 14.94 0.177 19. CR ( 1) N 3 /102. BD*( 1) C 1 - C 2 0.72 14.70 0.093 19. CR ( 1) N 3 /110. BD*( 1) C 4 - C 5 0.72 14.70 0.093 20. CR ( 1) C 4 / 47. RY*( 2) N 3 0.91 11.23 0.090 20. CR ( 1) C 4 / 66. RY*( 1) C 5 0.89 11.27 0.089 20. CR ( 1) C 4 / 67. RY*( 2) C 5 0.78 10.90 0.083 20. CR ( 1) C 4 /106. BD*( 1) C 2 - N 3 1.26 10.63 0.104 20. CR ( 1) C 4 /112. BD*( 1) C 5 - C 6 0.78 10.64 0.082 20. CR ( 1) C 4 /114. BD*( 1) C 5 - H 10 0.73 10.54 0.078 21. CR ( 1) C 5 / 56. RY*( 1) C 4 1.11 10.86 0.098 21. CR ( 1) C 5 / 57. RY*( 2) C 4 1.05 11.13 0.097 21. CR ( 1) C 5 / 76. RY*( 1) C 6 1.76 11.06 0.125 21. CR ( 1) C 5 / 77. RY*( 2) C 6 0.60 11.24 0.073 21. CR ( 1) C 5 /104. BD*( 1) C 1 - C 6 0.82 10.60 0.084 21. CR ( 1) C 5 /108. BD*( 1) N 3 - C 4 0.74 10.59 0.079 21. CR ( 1) C 5 /111. BD*( 1) C 4 - H 11 0.59 10.52 0.071 21. CR ( 1) C 5 /115. BD*( 1) C 6 - N 7 0.90 10.49 0.087 22. CR ( 1) C 6 / 27. RY*( 2) C 1 1.46 10.92 0.113 22. CR ( 1) C 6 / 67. RY*( 2) C 5 1.46 10.92 0.113 22. CR ( 1) C 6 / 88. RY*( 3) N 7 0.58 11.07 0.072 22. CR ( 1) C 6 /102. BD*( 1) C 1 - C 2 0.53 10.69 0.068 22. CR ( 1) C 6 /104. BD*( 1) C 1 - C 6 0.57 10.66 0.070 22. CR ( 1) C 6 /105. BD*( 1) C 1 - H 13 0.66 10.56 0.075 22. CR ( 1) C 6 /110. BD*( 1) C 4 - C 5 0.53 10.69 0.068 22. CR ( 1) C 6 /112. BD*( 1) C 5 - C 6 0.57 10.66 0.070 22. CR ( 1) C 6 /114. BD*( 1) C 5 - H 10 0.66 10.56 0.075 22. CR ( 1) C 6 /116. BD*( 1) N 7 - H 8 0.55 10.55 0.068 22. CR ( 1) C 6 /117. BD*( 1) N 7 - H 9 0.55 10.55 0.068 23. CR ( 1) N 7 / 77. RY*( 2) C 6 2.16 15.40 0.163 23. CR ( 1) N 7 / 79. RY*( 4) C 6 0.79 15.34 0.098 23. CR ( 1) N 7 /104. BD*( 1) C 1 - C 6 0.63 14.76 0.086 23. CR ( 1) N 7 /112. BD*( 1) C 5 - C 6 0.63 14.76 0.086 24. LP ( 1) N 3 / 36. RY*( 1) C 2 3.98 1.14 0.061 24. LP ( 1) N 3 / 56. RY*( 1) C 4 3.98 1.14 0.061 24. LP ( 1) N 3 /102. BD*( 1) C 1 - C 2 9.84 0.91 0.086 24. LP ( 1) N 3 /107. BD*( 1) C 2 - H 12 2.73 0.80 0.042 24. LP ( 1) N 3 /110. BD*( 1) C 4 - C 5 9.84 0.91 0.086 24. LP ( 1) N 3 /111. BD*( 1) C 4 - H 11 2.73 0.80 0.042 25. LP ( 1) N 7 / 78. RY*( 3) C 6 1.87 2.15 0.059 25. LP ( 1) N 7 /113. BD*( 2) C 5 - C 6 30.92 0.32 0.095 103. BD*( 2) C 1 - C 2 / 28. RY*( 3) C 1 0.55 0.85 0.049 103. BD*( 2) C 1 - C 2 / 30. RY*( 5) C 1 0.51 1.44 0.061 103. BD*( 2) C 1 - C 2 / 40. RY*( 5) C 2 2.31 0.79 0.096 109. BD*( 2) N 3 - C 4 / 48. RY*( 3) N 3 2.08 0.84 0.083 109. BD*( 2) N 3 - C 4 / 58. RY*( 3) C 4 1.38 1.94 0.102 109. BD*( 2) N 3 - C 4 / 60. RY*( 5) C 4 0.98 0.86 0.057 109. BD*( 2) N 3 - C 4 /103. BD*( 2) C 1 - C 2 207.78 0.01 0.079 113. BD*( 2) C 5 - C 6 / 28. RY*( 3) C 1 0.77 0.85 0.051 113. BD*( 2) C 5 - C 6 / 60. RY*( 5) C 4 0.55 0.86 0.043 113. BD*( 2) C 5 - C 6 / 68. RY*( 3) C 5 2.26 0.99 0.093 113. BD*( 2) C 5 - C 6 / 81. RY*( 6) C 6 0.51 1.06 0.046 113. BD*( 2) C 5 - C 6 / 86. RY*( 1) N 7 0.86 0.81 0.052 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H6N2) 1. BD ( 1) C 1 - C 2 1.98398 -0.69691 115(v),104(g),76(v),105(g) 47(v),106(g),107(g),77(v) 2. BD ( 2) C 1 - C 2 1.70181 -0.24753 113(v),109(v),48(v),103(g) 28(g),80(v) 3. BD ( 1) C 1 - C 6 1.97399 -0.69385 112(g),114(v),102(g),107(v) 117(v),36(v),115(g),105(g) 66(v),87(v) 4. BD ( 1) C 1 - H 13 1.98057 -0.52301 106(v),112(v),77(v),37(v) 102(g),104(g) 5. BD ( 1) C 2 - N 3 1.98587 -0.79643 57(v),111(v),105(v),102(g) 27(v),108(g) 6. BD ( 1) C 2 - H 12 1.98233 -0.51184 108(v),104(v),46(v),26(v) 102(g) 7. BD ( 1) N 3 - C 4 1.98587 -0.79643 37(v),107(v),114(v),110(g) 67(v),106(g) 8. BD ( 2) N 3 - C 4 1.72158 -0.27537 103(v),113(v),38(v),40(v) 70(v) 9. BD ( 1) C 4 - C 5 1.98398 -0.69691 115(v),112(g),76(v),114(g) 47(v),108(g),111(g),77(v) 10. BD ( 1) C 4 - H 11 1.98232 -0.51184 106(v),112(v),46(v),66(v) 110(g) 11. BD ( 1) C 5 - C 6 1.97400 -0.69385 104(g),105(v),110(g),111(v) 116(v),56(v),115(g),114(g) 26(v),87(v) 12. BD ( 2) C 5 - C 6 1.61668 -0.24681 109(v),103(v),60(v),28(v) 86(v),113(g),70(g) 13. BD ( 1) C 5 - H 10 1.98055 -0.52301 108(v),104(v),77(v),57(v) 110(g),112(g) 14. BD ( 1) C 6 - N 7 1.99287 -0.80997 112(g),104(g),110(v),102(v) 26(v),66(v) 15. BD ( 1) N 7 - H 8 1.98872 -0.65160 112(v),76(v),113(v),79(v) 16. BD ( 1) N 7 - H 9 1.98872 -0.65160 104(v),76(v),79(v) 17. CR ( 1) C 1 1.99901 -10.04090 76(v),36(v),37(v),115(v) 112(v),106(v),107(v),77(v) 18. CR ( 1) C 2 1.99921 -10.07676 108(v),47(v),26(v),104(v) 27(v),105(v) 19. CR ( 1) N 3 1.99948 -14.11699 36(v),56(v),102(v),110(v) 20. CR ( 1) C 4 1.99921 -10.07676 106(v),47(v),66(v),112(v) 67(v),114(v) 21. CR ( 1) C 5 1.99901 -10.04090 76(v),56(v),57(v),115(v) 104(v),108(v),77(v),111(v) 22. CR ( 1) C 6 1.99899 -10.09855 27(v),67(v),105(v),114(v) 88(v),104(g),112(g),116(v) 117(v),102(v),110(v) 23. CR ( 1) N 7 1.99948 -14.20027 77(v),79(v),112(v),104(v) 24. LP ( 1) N 3 1.92328 -0.32239 102(v),110(v),36(v),56(v) 107(v),111(v) 25. LP ( 1) N 7 1.82471 -0.29136 113(v),78(v) 26. RY*( 1) C 1 0.00384 1.19556 27. RY*( 2) C 1 0.00209 0.82055 28. RY*( 3) C 1 0.00056 0.88353 29. RY*( 4) C 1 0.00041 1.27592 30. RY*( 5) C 1 0.00036 1.47662 31. RY*( 6) C 1 0.00008 2.36803 32. RY*( 7) C 1 0.00005 2.92025 33. RY*( 8) C 1 0.00003 1.82807 34. RY*( 9) C 1 0.00002 2.39836 35. RY*( 10) C 1 0.00002 3.39457 36. RY*( 1) C 2 0.00757 0.81832 37. RY*( 2) C 2 0.00511 1.08823 38. RY*( 3) C 2 0.00132 2.02440 39. RY*( 4) C 2 0.00061 1.80851 40. RY*( 5) C 2 0.00041 0.83127 41. RY*( 6) C 2 0.00025 1.70587 42. RY*( 7) C 2 0.00011 3.36698 43. RY*( 8) C 2 0.00001 2.90498 44. RY*( 9) C 2 0.00001 2.27100 45. RY*( 10) C 2 0.00001 1.70262 46. RY*( 1) N 3 0.00450 0.86781 47. RY*( 2) N 3 0.00222 1.15129 48. RY*( 3) N 3 0.00064 0.86712 49. RY*( 4) N 3 0.00032 1.78747 50. RY*( 5) N 3 0.00016 2.40741 51. RY*( 6) N 3 0.00006 1.72762 52. RY*( 7) N 3 0.00004 2.22117 53. RY*( 8) N 3 0.00002 2.61257 54. RY*( 9) N 3 0.00000 3.31097 55. RY*( 10) N 3 0.00000 1.76754 56. RY*( 1) C 4 0.00757 0.81833 57. RY*( 2) C 4 0.00511 1.08823 58. RY*( 3) C 4 0.00154 1.96702 59. RY*( 4) C 4 0.00061 1.80855 60. RY*( 5) C 4 0.00039 0.88768 61. RY*( 6) C 4 0.00025 1.70584 62. RY*( 7) C 4 0.00011 3.36700 63. RY*( 8) C 4 0.00001 2.90498 64. RY*( 9) C 4 0.00001 2.27101 65. RY*( 10) C 4 0.00001 1.70170 66. RY*( 1) C 5 0.00385 1.19564 67. RY*( 2) C 5 0.00209 0.82044 68. RY*( 3) C 5 0.00063 1.01493 69. RY*( 4) C 5 0.00039 1.07704 70. RY*( 5) C 5 0.00034 1.54336 71. RY*( 6) C 5 0.00008 2.36787 72. RY*( 7) C 5 0.00005 2.92050 73. RY*( 8) C 5 0.00003 1.82924 74. RY*( 9) C 5 0.00002 2.39835 75. RY*( 10) C 5 0.00002 3.39384 76. RY*( 1) C 6 0.00505 1.02245 77. RY*( 2) C 6 0.00459 1.19814 78. RY*( 3) C 6 0.00212 1.85859 79. RY*( 4) C 6 0.00082 1.14234 80. RY*( 5) C 6 0.00075 1.90344 81. RY*( 6) C 6 0.00024 1.09163 82. RY*( 7) C 6 0.00023 2.35233 83. RY*( 8) C 6 0.00010 2.00343 84. RY*( 9) C 6 0.00007 3.64917 85. RY*( 10) C 6 0.00001 2.41490 86. RY*( 1) N 7 0.00191 0.84277 87. RY*( 2) N 7 0.00189 1.25771 88. RY*( 3) N 7 0.00022 0.97566 89. RY*( 4) N 7 0.00001 2.02230 90. RY*( 5) N 7 0.00002 2.30749 91. RY*( 6) N 7 0.00002 2.16352 92. RY*( 7) N 7 0.00000 3.57199 93. RY*( 8) N 7 0.00001 2.02667 94. RY*( 9) N 7 0.00001 1.42162 95. RY*( 10) N 7 0.00000 1.79366 96. RY*( 1) H 8 0.00137 0.56800 97. RY*( 1) H 9 0.00137 0.56800 98. RY*( 1) H 10 0.00121 0.56822 99. RY*( 1) H 11 0.00112 0.57810 100. RY*( 1) H 12 0.00112 0.57810 101. RY*( 1) H 13 0.00121 0.56822 102. BD*( 1) C 1 - C 2 0.02477 0.58660 103. BD*( 2) C 1 - C 2 0.31338 0.03815 113(v),109(v),40(g),28(g) 30(g) 104. BD*( 1) C 1 - C 6 0.02288 0.55961 105. BD*( 1) C 1 - H 13 0.01313 0.46428 106. BD*( 1) C 2 - N 3 0.01450 0.55187 107. BD*( 1) C 2 - H 12 0.02102 0.48174 108. BD*( 1) N 3 - C 4 0.01450 0.55187 109. BD*( 2) N 3 - C 4 0.40791 0.02439 113(v),103(v),48(g),58(g) 60(g) 110. BD*( 1) C 4 - C 5 0.02477 0.58660 111. BD*( 1) C 4 - H 11 0.02102 0.48174 112. BD*( 1) C 5 - C 6 0.02289 0.55960 113. BD*( 2) C 5 - C 6 0.40557 0.02980 109(v),103(v),68(g),86(v) 28(v),60(v),81(g) 114. BD*( 1) C 5 - H 10 0.01313 0.46428 115. BD*( 1) C 6 - N 7 0.01916 0.45289 116. BD*( 1) N 7 - H 8 0.00787 0.45289 117. BD*( 1) N 7 - H 9 0.00787 0.45289 ------------------------------- Total Lewis 48.56623 ( 97.1325%) Valence non-Lewis 1.35435 ( 2.7087%) Rydberg non-Lewis 0.07942 ( 0.1588%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-31G(d)\C5H6N2\HILL\20-Nov-2020\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\4-Ami nopyridine\\0,1\C\C,1,1.390643446\N,2,1.340554431,1,124.6720966\C,3,1. 340554431,2,115.8098058,1,0.1448078,0\C,4,1.390643446,3,124.6720966,2, -0.1448078,0\C,1,1.405533716,2,118.9394952,3,-0.07962653,0\N,6,1.38570 5855,1,121.4923916,2,-177.5014417,0\H,7,1.011574253,6,116.2768049,1,-2 2.90374445,0\H,7,1.011574253,6,116.2768049,1,-159.7026643,0\H,5,1.0872 80423,6,120.6635974,1,-179.7672438,0\H,4,1.089430226,5,119.4071108,6,1 79.871241,0\H,2,1.089430226,1,119.4071108,6,-179.871241,0\H,1,1.087280 423,2,120.396477,3,-179.8425381,0\\Version=ES64L-G16RevC.01\State=1-A' \HF=-303.6427913\RMSD=8.081e-09\Dipole=0.068101,-0.3987984,-1.501146\Q uadrupole=3.679918,-3.3596359,-0.3202821,-0.0946239,0.1772892,2.312811 9\PG=CS [SG(C1N2),X(C4H6)]\\@ The archive entry for this job was punched. E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 0 minutes 57.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Nov 20 19:53:23 2020.