Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350900/Gau-24581.inp" -scrdir="/scratch/webmo-13362/350900/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24582. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-Mar-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------------------------------------------------- #N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity --------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ------- Aniline ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 N 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.39627 B2 1.39627 B3 1.39413 B4 1.40222 B5 1.39413 B6 1.08896 B7 1.407 B8 1.0152 B9 1.0152 B10 1.08896 B11 1.08768 B12 1.08664 B13 1.08768 A1 119.13248 A2 120.57015 A3 120.43347 A4 120.57015 A5 120.0758 A6 120.49062 A7 113.05421 A8 113.05421 A9 119.48781 A10 119.32252 A11 120.43301 A12 120.10549 D1 0.4329 D2 -0.92617 D3 -0.4329 D4 -179.69815 D5 -176.60997 D6 -155.13307 D7 -29.72572 D8 -179.23099 D9 179.56747 D10 -179.98917 D11 -179.93539 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 1.396269 3 6 0 1.219636 0.000000 2.076016 4 6 0 2.423338 0.009069 1.372724 5 6 0 2.426803 -0.001207 -0.029450 6 6 0 1.200322 0.009069 -0.709045 7 1 0 1.190896 0.013963 -1.797949 8 7 0 3.637936 0.079590 -0.740977 9 1 0 4.421837 -0.325252 -0.238758 10 1 0 3.580877 -0.325252 -1.670208 11 1 0 3.369903 0.013963 1.911070 12 1 0 1.238107 0.001061 3.163539 13 1 0 -0.936899 -0.007256 1.946687 14 1 0 -0.940955 0.001061 -0.545573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396269 0.000000 3 C 2.407770 1.396269 0.000000 4 C 2.785143 2.423469 1.394130 0.000000 5 C 2.426982 2.814614 2.426982 1.402216 0.000000 6 C 1.394130 2.423469 2.785143 2.414442 1.402216 7 H 2.156629 3.409026 3.874097 3.401780 2.157611 8 N 3.713484 4.220040 3.713484 2.438844 1.406998 9 H 4.440207 4.725648 3.964601 2.588947 2.031989 10 H 3.964601 4.725648 4.440207 3.272782 2.031989 11 H 3.874097 3.409026 2.156629 1.088957 2.157611 12 H 3.397188 2.157812 1.087680 2.147523 3.407078 13 H 2.160422 1.086643 2.160422 3.408943 3.901237 14 H 1.087680 2.157812 3.397188 3.872776 3.407078 6 7 8 9 10 6 C 0.000000 7 H 1.088957 0.000000 8 N 2.438844 2.666365 0.000000 9 H 3.272782 3.603488 1.015196 0.000000 10 H 2.588947 2.417311 1.015196 1.660200 0.000000 11 H 3.401780 4.301732 2.666365 2.417311 3.603488 12 H 3.872776 4.961730 4.583732 4.671001 5.381465 13 H 3.408943 4.307002 5.306619 5.795977 5.795977 14 H 2.147523 2.472529 4.583732 5.381465 4.671001 11 12 13 14 11 H 0.000000 12 H 2.472529 0.000000 13 H 4.307002 2.492278 0.000000 14 H 4.961730 4.301840 2.492278 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),X(C4H6)] Deg. of freedom 20 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 0.007003 -1.171821 1.203885 2 6 0 0.011604 -1.879075 0.000000 3 6 0 0.007003 -1.171821 -1.203885 4 6 0 0.007003 0.222305 -1.207221 5 6 0 -0.007913 0.935471 0.000000 6 6 0 0.007003 0.222305 1.207221 7 1 0 0.008361 0.765774 2.150866 8 7 0 0.063745 2.340643 0.000000 9 1 0 -0.343831 2.759497 -0.830100 10 1 0 -0.343831 2.759497 0.830100 11 1 0 0.008361 0.765774 -2.150866 12 1 0 0.011544 -1.706753 -2.150920 13 1 0 0.011417 -2.965718 0.000000 14 1 0 0.011544 -1.706753 2.150920 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6093522 2.5878391 1.7745362 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.9532801671 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 119 RedAO= T EigKep= 3.99D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 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") (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") (A') (A') The electronic state of the initial guess is 1-A'. 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(RHF) = -285.728909722 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0022 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 112 NOA= 18 NOB= 18 NVA= 94 NVB= 94 Fully direct method using O(OVN) memory. JobTyp=1 Pass 1: I= 1 to 1 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 2: I= 2 to 2 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 3: I= 3 to 3 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 4: I= 4 to 4 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 5: I= 5 to 5 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 6: I= 6 to 6 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 7: I= 7 to 7 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 8: I= 8 to 8 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 9: I= 9 to 10 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 10: I= 11 to 12 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 11: I= 13 to 15 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. JobTyp=1 Pass 12: I= 16 to 18 NPSUse= 12 ParTrn=T ParDer=T DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4536778891D-01 E2= -0.1225489421D+00 alpha-beta T2 = 0.2378362778D+00 E2= -0.6762431297D+00 beta-beta T2 = 0.4536778891D-01 E2= -0.1225489421D+00 ANorm= 0.1152636914D+01 E2 = -0.9213410139D+00 EUMP2 = -0.28665025073616D+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") (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") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -15.56581 -11.27459 -11.23401 -11.23398 -11.22302 Alpha occ. eigenvalues -- -11.22301 -11.21918 -1.21614 -1.11929 -1.00555 Alpha occ. eigenvalues -- -0.97941 -0.82522 -0.80511 -0.69664 -0.67522 Alpha occ. eigenvalues -- -0.64906 -0.59185 -0.58528 -0.57526 -0.52689 Alpha occ. eigenvalues -- -0.50017 -0.48382 -0.44226 -0.32984 -0.29013 Alpha virt. eigenvalues -- 0.14703 0.16461 0.22611 0.24619 0.27246 Alpha virt. eigenvalues -- 0.31249 0.31516 0.33908 0.34850 0.37576 Alpha virt. eigenvalues -- 0.44307 0.48186 0.50367 0.53220 0.54664 Alpha virt. eigenvalues -- 0.66376 0.74181 0.75431 0.76033 0.78946 Alpha virt. eigenvalues -- 0.81294 0.83590 0.83886 0.83902 0.84712 Alpha virt. eigenvalues -- 0.84754 0.86860 0.91467 0.92557 0.97800 Alpha virt. eigenvalues -- 1.01295 1.05515 1.11111 1.11144 1.12102 Alpha virt. eigenvalues -- 1.12166 1.18014 1.18319 1.19049 1.19056 Alpha virt. eigenvalues -- 1.21527 1.23384 1.26990 1.29639 1.34557 Alpha virt. eigenvalues -- 1.36048 1.44021 1.44697 1.52636 1.57844 Alpha virt. eigenvalues -- 1.65607 1.70586 1.72137 1.76697 1.77882 Alpha virt. eigenvalues -- 1.80080 1.80428 2.04962 2.08894 2.13405 Alpha virt. eigenvalues -- 2.17304 2.20383 2.24653 2.27874 2.30935 Alpha virt. eigenvalues -- 2.38976 2.40695 2.42681 2.46179 2.49943 Alpha virt. eigenvalues -- 2.51971 2.57465 2.60449 2.64474 2.79047 Alpha virt. eigenvalues -- 2.80245 2.82118 2.91128 2.92884 3.02000 Alpha virt. eigenvalues -- 3.07953 3.09297 3.09732 3.18382 3.23228 Alpha virt. eigenvalues -- 3.45709 3.79577 4.26043 4.51757 4.54643 Alpha virt. eigenvalues -- 4.55944 4.75959 4.78932 5.12403 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -15.56581 -11.27459 -11.23401 -11.23398 -11.22302 1 1 C 1S 0.00000 0.00011 0.70200 0.70299 0.03874 2 2S 0.00000 0.00006 0.01949 0.01954 0.00116 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00003 -0.00004 0.00010 0.00009 0.00011 5 2PZ 0.00002 0.00001 -0.00009 -0.00013 -0.00003 6 3S -0.00077 -0.00395 -0.01221 -0.00886 -0.00343 7 3PX -0.00002 -0.00003 -0.00002 0.00000 0.00001 8 3PY -0.00021 -0.00105 -0.00152 -0.00050 -0.00120 9 3PZ 0.00018 0.00189 0.00254 0.00107 0.00048 10 4XX -0.00002 0.00002 -0.00163 -0.00166 -0.00004 11 4YY 0.00000 0.00011 -0.00108 -0.00112 0.00029 12 4ZZ -0.00001 0.00004 -0.00112 -0.00128 0.00012 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00001 -0.00003 0.00011 0.00009 0.00005 16 2 C 1S -0.00001 -0.00023 0.05494 0.00000 0.00000 17 2S -0.00003 -0.00024 0.00115 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 2PY -0.00002 -0.00004 -0.00018 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 -0.00017 0.00001 21 3S 0.00042 0.00351 0.00822 0.00000 0.00000 22 3PX 0.00001 0.00000 -0.00001 0.00000 0.00000 23 3PY 0.00030 0.00212 0.00364 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00178 0.00014 25 4XX -0.00002 -0.00010 -0.00034 0.00000 0.00000 26 4YY -0.00001 -0.00002 -0.00050 0.00000 0.00000 27 4ZZ 0.00000 0.00001 -0.00078 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00011 -0.00008 31 3 C 1S 0.00000 0.00011 0.70200 -0.70299 -0.03874 32 2S 0.00000 0.00006 0.01949 -0.01954 -0.00116 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00003 -0.00004 0.00010 -0.00009 -0.00011 35 2PZ -0.00002 -0.00001 0.00009 -0.00013 -0.00003 36 3S -0.00077 -0.00395 -0.01221 0.00886 0.00343 37 3PX -0.00002 -0.00003 -0.00002 0.00000 -0.00001 38 3PY -0.00021 -0.00105 -0.00152 0.00050 0.00120 39 3PZ -0.00018 -0.00189 -0.00254 0.00107 0.00048 40 4XX -0.00002 0.00002 -0.00163 0.00166 0.00004 41 4YY 0.00000 0.00011 -0.00108 0.00112 -0.00029 42 4ZZ -0.00001 0.00004 -0.00112 0.00128 -0.00012 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ -0.00001 0.00003 -0.00011 0.00009 0.00005 46 4 C 1S -0.00001 0.01069 0.03678 -0.03837 0.70298 47 2S 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-0.00006 0.00000 0.00000 68 3PY 0.00267 0.00610 0.00148 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00060 -0.00206 70 4XX -0.00006 -0.00223 0.00003 0.00000 0.00000 71 4YY -0.00016 -0.00125 0.00008 0.00000 0.00000 72 4ZZ -0.00005 -0.00143 0.00008 0.00000 0.00000 73 4XY -0.00001 0.00003 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 -0.00006 -0.00013 76 6 C 1S -0.00001 0.01069 0.03678 0.03837 -0.70298 77 2S -0.00007 -0.00007 0.00073 0.00097 -0.01972 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 79 2PY -0.00001 -0.00001 0.00015 0.00013 0.00005 80 2PZ 0.00000 0.00015 0.00005 -0.00001 0.00020 81 3S 0.00104 0.00798 0.00551 0.00293 0.00936 82 3PX 0.00005 0.00001 0.00001 -0.00001 -0.00002 83 3PY -0.00067 -0.00098 -0.00208 -0.00095 -0.00051 84 3PZ -0.00075 -0.00419 -0.00183 -0.00048 -0.00119 85 4XX -0.00005 -0.00021 -0.00024 -0.00015 0.00165 86 4YY -0.00005 -0.00041 -0.00042 -0.00042 0.00114 87 4ZZ 0.00005 -0.00036 -0.00027 -0.00026 0.00134 88 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 89 4XZ -0.00001 -0.00001 0.00000 0.00000 0.00000 90 4YZ 0.00004 0.00012 0.00004 0.00004 0.00009 91 7 H 1S 0.00004 0.00005 0.00002 -0.00005 0.00013 92 2S 0.00028 0.00095 0.00053 0.00009 -0.00106 93 8 N 1S 0.99501 -0.00017 -0.00001 0.00000 0.00000 94 2S 0.02513 0.00050 -0.00005 0.00000 0.00000 95 2PX -0.00117 -0.00001 0.00000 0.00000 0.00000 96 2PY -0.00038 0.00008 0.00001 0.00000 0.00000 97 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 98 3S -0.00368 -0.00163 0.00008 0.00000 0.00000 99 3PX 0.00087 0.00021 0.00003 0.00000 0.00000 100 3PY 0.00113 0.00112 -0.00017 0.00000 0.00000 101 3PZ 0.00000 0.00000 0.00000 0.00022 0.00010 102 4XX -0.00323 0.00022 -0.00004 0.00000 0.00000 103 4YY -0.00345 -0.00074 0.00000 0.00000 0.00000 104 4ZZ -0.00341 0.00001 -0.00003 0.00000 0.00000 105 4XY 0.00002 -0.00005 -0.00001 0.00000 0.00000 106 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 107 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00004 108 9 H 1S 0.00032 0.00008 -0.00001 0.00003 -0.00001 109 2S 0.00045 -0.00003 0.00004 0.00001 -0.00003 110 10 H 1S 0.00032 0.00008 -0.00001 -0.00003 0.00001 111 2S 0.00045 -0.00003 0.00004 -0.00001 0.00003 112 11 H 1S 0.00004 0.00005 0.00002 0.00005 -0.00013 113 2S 0.00028 0.00095 0.00053 -0.00009 0.00106 114 12 H 1S 0.00000 -0.00006 -0.00018 0.00014 -0.00001 115 2S -0.00001 -0.00037 0.00080 -0.00106 0.00001 116 13 H 1S 0.00001 0.00006 -0.00001 0.00000 0.00000 117 2S 0.00009 0.00053 0.00069 0.00000 0.00000 118 14 H 1S 0.00000 -0.00006 -0.00018 -0.00014 0.00001 119 2S -0.00001 -0.00037 0.00080 0.00106 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -11.22301 -11.21918 -1.21614 -1.11929 -1.00555 1 1 C 1S -0.03676 -0.03985 -0.02309 -0.09766 0.10886 2 2S -0.00132 -0.00138 0.04428 0.18626 -0.21067 3 2PX 0.00000 0.00000 -0.00008 0.00006 0.00000 4 2PY -0.00015 0.00004 0.01642 0.02112 -0.06208 5 2PZ 0.00006 0.00019 -0.01202 -0.05493 -0.00973 6 3S 0.00686 0.00767 0.03277 0.12322 -0.16401 7 3PX -0.00001 0.00000 0.00031 -0.00013 -0.00018 8 3PY 0.00223 0.00049 0.00443 0.00256 -0.00649 9 3PZ -0.00225 -0.00324 0.00095 -0.00761 -0.00825 10 4XX -0.00007 -0.00006 -0.00206 -0.00887 0.00886 11 4YY -0.00030 -0.00033 0.00283 0.00708 -0.01243 12 4ZZ -0.00015 -0.00036 0.00076 0.00744 -0.00246 13 4XY 0.00000 0.00000 0.00000 -0.00006 0.00004 14 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00003 15 4YZ -0.00004 -0.00015 -0.00011 0.00203 0.00177 16 2 C 1S -0.01311 0.99407 -0.01797 -0.10188 0.00000 17 2S -0.00032 0.02783 0.03440 0.19254 0.00000 18 2PX 0.00000 -0.00002 -0.00011 -0.00051 0.00000 19 2PY -0.00001 0.00029 0.01548 0.06223 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.10866 21 3S -0.00420 -0.01616 0.01996 0.12464 0.00000 22 3PX 0.00003 0.00003 -0.00021 -0.00012 0.00000 23 3PY -0.00231 -0.00358 -0.00079 0.00648 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01609 25 4XX 0.00008 -0.00230 -0.00157 -0.00895 0.00000 26 4YY 0.00017 -0.00177 0.00126 0.00621 0.00000 27 4ZZ 0.00017 -0.00148 0.00174 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118 14 H 1S 0.52525 119 2S 0.27478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.857404 0.553263 -0.043109 -0.033641 -0.035280 0.551889 2 C 0.553263 4.928726 0.553263 -0.052118 -0.028295 -0.052118 3 C -0.043109 0.553263 4.857404 0.551889 -0.035280 -0.033641 4 C -0.033641 -0.052118 0.551889 4.973832 0.567498 -0.045077 5 C -0.035280 -0.028295 -0.035280 0.567498 4.506949 0.567498 6 C 0.551889 -0.052118 -0.033641 -0.045077 0.567498 4.973832 7 H -0.025888 0.002383 0.000142 0.002721 -0.035902 0.378744 8 N 0.002234 0.000380 0.002234 -0.062842 0.298565 -0.062842 9 H -0.000101 0.000006 0.000048 -0.005180 -0.030822 0.004001 10 H 0.000048 0.000006 -0.000101 0.004001 -0.030822 -0.005180 11 H 0.000142 0.002383 -0.025888 0.378744 -0.035902 0.002721 12 H 0.002517 -0.029226 0.380829 -0.030041 0.001745 0.000304 13 H -0.030178 0.382866 -0.030178 0.002405 0.000341 0.002405 14 H 0.380829 -0.029226 0.002517 0.000304 0.001745 -0.030041 7 8 9 10 11 12 1 C -0.025888 0.002234 -0.000101 0.000048 0.000142 0.002517 2 C 0.002383 0.000380 0.000006 0.000006 0.002383 -0.029226 3 C 0.000142 0.002234 0.000048 -0.000101 -0.025888 0.380829 4 C 0.002721 -0.062842 -0.005180 0.004001 0.378744 -0.030041 5 C -0.035902 0.298565 -0.030822 -0.030822 -0.035902 0.001745 6 C 0.378744 -0.062842 0.004001 -0.005180 0.002721 0.000304 7 H 0.486863 -0.002208 -0.000073 0.003020 -0.000113 0.000010 8 N -0.002208 7.044916 0.330848 0.330848 -0.002208 -0.000075 9 H -0.000073 0.330848 0.366898 -0.023919 0.003020 -0.000005 10 H 0.003020 0.330848 -0.023919 0.366898 -0.000073 0.000002 11 H -0.000113 -0.002208 0.003020 -0.000073 0.486863 -0.001744 12 H 0.000010 -0.000075 -0.000005 0.000002 -0.001744 0.477258 13 H -0.000106 0.000003 0.000000 0.000000 -0.000106 -0.001434 14 H -0.001744 -0.000075 0.000002 -0.000005 0.000010 -0.000110 13 14 1 C -0.030178 0.380829 2 C 0.382866 -0.029226 3 C -0.030178 0.002517 4 C 0.002405 0.000304 5 C 0.000341 0.001745 6 C 0.002405 -0.030041 7 H -0.000106 -0.001744 8 N 0.000003 -0.000075 9 H 0.000000 0.000002 10 H 0.000000 -0.000005 11 H -0.000106 0.000010 12 H -0.001434 -0.000110 13 H 0.480858 -0.001434 14 H -0.001434 0.477258 Mulliken charges: 1 1 C -0.180127 2 C -0.232291 3 C -0.180127 4 C -0.252496 5 C 0.287962 6 C -0.252496 7 H 0.192151 8 N -0.879779 9 H 0.355277 10 H 0.355277 11 H 0.192151 12 H 0.199971 13 H 0.194559 14 H 0.199971 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019843 2 C -0.037733 3 C 0.019843 4 C -0.060345 5 C 0.287962 6 C -0.060345 8 N -0.169226 Electronic spatial extent (au): = 687.5340 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3811 Y= 0.7514 Z= 0.0000 Tot= 1.5723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5884 YY= -35.6762 ZZ= -35.9700 XY= -4.2184 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1769 YY= 3.7353 ZZ= 3.4415 XY= -4.2184 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3082 YYY= 10.8057 ZZZ= 0.0000 XYY= -12.0932 XXY= 3.0925 XXZ= 0.0000 XZZ= -0.8676 YZZ= 4.6245 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -50.3769 YYYY= -505.2441 ZZZZ= -275.5588 XXXY= -0.7559 XXXZ= 0.0000 YYYX= -33.0512 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -113.9847 XXZZ= -64.9747 YYZZ= -120.0396 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.2400 N-N= 2.709532801671D+02 E-N=-1.207919737046D+03 KE= 2.850968448552D+02 Symmetry A' KE= 2.023615745083D+02 Symmetry A" KE= 8.273527034697D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -15.565808 22.079099 2 O -11.274587 16.006327 3 O -11.234013 16.002695 4 O -11.233977 16.002941 5 O -11.223022 16.002909 6 O -11.223008 16.004175 7 O -11.219181 16.004333 8 O -1.216135 1.722457 9 O -1.119291 1.526526 10 O -1.005551 1.554519 11 O -0.979411 1.643173 12 O -0.825217 1.390337 13 O -0.805115 1.494235 14 O -0.696645 1.070746 15 O -0.675221 1.329388 16 O -0.649059 1.346824 17 O -0.591846 1.299784 18 O -0.585282 1.441785 19 O -0.575259 1.231459 20 O -0.526892 1.115494 21 O -0.500170 1.376955 22 O -0.483815 1.375808 23 O -0.442263 1.244583 24 O -0.329843 1.038488 25 O -0.290133 1.243381 26 V 0.147035 1.166954 27 V 0.164614 1.277800 28 V 0.226111 0.917104 29 V 0.246191 0.910752 30 V 0.272460 0.842328 31 V 0.312485 0.929329 32 V 0.315159 0.890045 33 V 0.339079 0.950721 34 V 0.348496 1.053133 35 V 0.375760 1.449788 36 V 0.443071 1.616876 37 V 0.481856 1.319733 38 V 0.503672 1.377612 39 V 0.532205 1.530500 40 V 0.546640 1.727392 41 V 0.663755 1.472595 42 V 0.741808 1.568461 43 V 0.754311 2.252619 44 V 0.760327 2.053023 45 V 0.789462 1.855155 46 V 0.812938 2.020310 47 V 0.835897 2.101581 48 V 0.838860 2.100116 49 V 0.839023 2.162968 50 V 0.847116 2.414008 51 V 0.847542 1.859324 52 V 0.868599 2.337986 53 V 0.914666 2.360456 54 V 0.925573 2.399360 55 V 0.977999 2.841574 56 V 1.012948 2.478064 57 V 1.055153 2.593793 58 V 1.111111 2.838040 59 V 1.111441 2.674481 60 V 1.121018 2.805876 61 V 1.121664 2.651006 62 V 1.180141 2.804570 63 V 1.183195 2.805541 64 V 1.190494 2.634839 65 V 1.190562 2.709263 66 V 1.215270 2.880063 67 V 1.233843 2.816317 68 V 1.269900 2.544100 69 V 1.296389 2.771847 70 V 1.345572 2.284335 71 V 1.360479 2.296810 72 V 1.440215 2.558184 73 V 1.446973 2.532487 74 V 1.526359 2.403751 75 V 1.578436 2.498674 76 V 1.656073 2.522454 77 V 1.705858 2.551929 78 V 1.721366 2.614880 79 V 1.766971 2.679813 80 V 1.778815 2.680469 81 V 1.800801 2.699993 82 V 1.804283 2.652409 83 V 2.049617 2.923261 84 V 2.088937 3.188437 85 V 2.134054 3.166566 86 V 2.173038 3.171835 87 V 2.203835 3.193176 88 V 2.246529 3.119288 89 V 2.278736 3.506285 90 V 2.309352 3.501081 91 V 2.389764 3.647399 92 V 2.406948 3.397260 93 V 2.426807 3.608990 94 V 2.461788 3.364328 95 V 2.499427 3.575621 96 V 2.519705 3.605747 97 V 2.574652 3.464819 98 V 2.604488 3.588948 99 V 2.644736 3.568717 100 V 2.790475 3.838320 101 V 2.802446 3.872273 102 V 2.821175 3.882136 103 V 2.911281 4.054787 104 V 2.928839 4.303816 105 V 3.019996 3.982421 106 V 3.079528 4.350132 107 V 3.092974 4.579843 108 V 3.097323 4.558702 109 V 3.183823 4.605668 110 V 3.232275 4.649726 111 V 3.457093 5.016173 112 V 3.795774 5.234073 113 V 4.260428 10.169072 114 V 4.517567 10.170970 115 V 4.546427 10.197394 116 V 4.559437 10.198663 117 V 4.759586 10.155663 118 V 4.789315 10.141562 119 V 5.124032 10.450329 Total kinetic energy from orbitals= 2.850968448552D+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: Aniline Storage needed: 43204 in NPA, 57212 in NBO ( 33553340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99909 -11.07464 2 C 1 S Val( 2S) 0.95495 -0.15247 3 C 1 S Ryd( 3S) 0.00068 1.45921 4 C 1 S Ryd( 4S) 0.00002 4.36355 5 C 1 px Val( 2p) 0.96021 -0.03767 6 C 1 px Ryd( 3p) 0.00124 0.85637 7 C 1 py Val( 2p) 1.08971 -0.00774 8 C 1 py Ryd( 3p) 0.00647 1.01736 9 C 1 pz Val( 2p) 1.16368 -0.02542 10 C 1 pz Ryd( 3p) 0.00668 1.26851 11 C 1 dxy Ryd( 3d) 0.00088 2.21923 12 C 1 dxz Ryd( 3d) 0.00066 2.13526 13 C 1 dyz Ryd( 3d) 0.00137 2.71879 14 C 1 dx2y2 Ryd( 3d) 0.00077 2.68568 15 C 1 dz2 Ryd( 3d) 0.00124 2.64525 16 C 2 S Cor( 1S) 1.99908 -11.06133 17 C 2 S Val( 2S) 0.95342 -0.14769 18 C 2 S Ryd( 3S) 0.00064 1.46974 19 C 2 S Ryd( 4S) 0.00001 4.37069 20 C 2 px Val( 2p) 1.06273 -0.05501 21 C 2 px Ryd( 3p) 0.00208 0.86275 22 C 2 py Val( 2p) 1.19392 -0.02681 23 C 2 py Ryd( 3p) 0.00615 1.37922 24 C 2 pz Val( 2p) 1.05651 -0.00003 25 C 2 pz Ryd( 3p) 0.00676 0.90940 26 C 2 dxy Ryd( 3d) 0.00062 2.10903 27 C 2 dxz Ryd( 3d) 0.00061 2.26121 28 C 2 dyz Ryd( 3d) 0.00121 2.74233 29 C 2 dx2y2 Ryd( 3d) 0.00106 2.54382 30 C 2 dz2 Ryd( 3d) 0.00103 2.78520 31 C 3 S Cor( 1S) 1.99909 -11.07464 32 C 3 S Val( 2S) 0.95495 -0.15247 33 C 3 S Ryd( 3S) 0.00068 1.45921 34 C 3 S Ryd( 4S) 0.00002 4.36355 35 C 3 px Val( 2p) 0.96021 -0.03767 36 C 3 px Ryd( 3p) 0.00124 0.85637 37 C 3 py Val( 2p) 1.08971 -0.00774 38 C 3 py Ryd( 3p) 0.00647 1.01736 39 C 3 pz Val( 2p) 1.16368 -0.02542 40 C 3 pz Ryd( 3p) 0.00668 1.26851 41 C 3 dxy Ryd( 3d) 0.00088 2.21923 42 C 3 dxz Ryd( 3d) 0.00066 2.13526 43 C 3 dyz Ryd( 3d) 0.00137 2.71879 44 C 3 dx2y2 Ryd( 3d) 0.00077 2.68568 45 C 3 dz2 Ryd( 3d) 0.00124 2.64525 46 C 4 S Cor( 1S) 1.99900 -11.06347 47 C 4 S Val( 2S) 0.94774 -0.14653 48 C 4 S Ryd( 3S) 0.00067 1.50076 49 C 4 S Ryd( 4S) 0.00002 4.34012 50 C 4 px Val( 2p) 1.08417 -0.06611 51 C 4 px Ryd( 3p) 0.00156 0.86412 52 C 4 py Val( 2p) 1.10174 -0.01871 53 C 4 py Ryd( 3p) 0.00612 1.06273 54 C 4 pz Val( 2p) 1.14822 -0.02264 55 C 4 pz Ryd( 3p) 0.00579 1.27139 56 C 4 dxy Ryd( 3d) 0.00061 2.21979 57 C 4 dxz Ryd( 3d) 0.00062 2.15506 58 C 4 dyz Ryd( 3d) 0.00142 2.72730 59 C 4 dx2y2 Ryd( 3d) 0.00073 2.71264 60 C 4 dz2 Ryd( 3d) 0.00109 2.67350 61 C 5 S Cor( 1S) 1.99895 -11.11730 62 C 5 S Val( 2S) 0.84377 -0.09269 63 C 5 S Ryd( 3S) 0.00109 1.19247 64 C 5 S Ryd( 4S) 0.00007 4.49012 65 C 5 px Val( 2p) 0.92213 -0.02673 66 C 5 px Ryd( 3p) 0.00190 0.90142 67 C 5 py Val( 2p) 0.89936 0.03604 68 C 5 py Ryd( 3p) 0.00724 1.24707 69 C 5 pz Val( 2p) 1.09324 -0.02041 70 C 5 pz Ryd( 3p) 0.00514 1.13531 71 C 5 dxy Ryd( 3d) 0.00215 2.24190 72 C 5 dxz Ryd( 3d) 0.00084 2.22750 73 C 5 dyz Ryd( 3d) 0.00141 2.80176 74 C 5 dx2y2 Ryd( 3d) 0.00136 2.65313 75 C 5 dz2 Ryd( 3d) 0.00138 2.75218 76 C 6 S Cor( 1S) 1.99900 -11.06347 77 C 6 S Val( 2S) 0.94774 -0.14653 78 C 6 S Ryd( 3S) 0.00067 1.50076 79 C 6 S Ryd( 4S) 0.00002 4.34012 80 C 6 px Val( 2p) 1.08417 -0.06611 81 C 6 px Ryd( 3p) 0.00156 0.86412 82 C 6 py Val( 2p) 1.10174 -0.01871 83 C 6 py Ryd( 3p) 0.00612 1.06273 84 C 6 pz Val( 2p) 1.14822 -0.02264 85 C 6 pz Ryd( 3p) 0.00579 1.27139 86 C 6 dxy Ryd( 3d) 0.00061 2.21979 87 C 6 dxz Ryd( 3d) 0.00062 2.15506 88 C 6 dyz Ryd( 3d) 0.00142 2.72730 89 C 6 dx2y2 Ryd( 3d) 0.00073 2.71264 90 C 6 dz2 Ryd( 3d) 0.00109 2.67350 91 H 7 S Val( 1S) 0.77469 0.18723 92 H 7 S Ryd( 2S) 0.00061 0.73289 93 N 8 S Cor( 1S) 1.99953 -15.39720 94 N 8 S Val( 2S) 1.37910 -0.67987 95 N 8 S Ryd( 3S) 0.00012 1.76769 96 N 8 S Ryd( 4S) 0.00002 4.14114 97 N 8 px Val( 2p) 1.79234 -0.35320 98 N 8 px Ryd( 3p) 0.00429 1.03558 99 N 8 py Val( 2p) 1.31024 -0.21455 100 N 8 py Ryd( 3p) 0.00251 1.02833 101 N 8 pz Val( 2p) 1.38853 -0.22389 102 N 8 pz Ryd( 3p) 0.00248 1.23516 103 N 8 dxy Ryd( 3d) 0.00126 2.24404 104 N 8 dxz Ryd( 3d) 0.00206 2.48468 105 N 8 dyz Ryd( 3d) 0.00050 2.51455 106 N 8 dx2y2 Ryd( 3d) 0.00132 2.62459 107 N 8 dz2 Ryd( 3d) 0.00094 2.41491 108 H 9 S Val( 1S) 0.60517 0.26821 109 H 9 S Ryd( 2S) 0.00098 0.75779 110 H 10 S Val( 1S) 0.60517 0.26821 111 H 10 S Ryd( 2S) 0.00098 0.75779 112 H 11 S Val( 1S) 0.77469 0.18723 113 H 11 S Ryd( 2S) 0.00061 0.73289 114 H 12 S Val( 1S) 0.76994 0.19821 115 H 12 S Ryd( 2S) 0.00049 0.72121 116 H 13 S Val( 1S) 0.77040 0.20352 117 H 13 S Ryd( 2S) 0.00045 0.72614 118 H 14 S Val( 1S) 0.76994 0.19821 119 H 14 S Ryd( 2S) 0.00049 0.72121 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.18766 1.99909 4.16854 0.02002 6.18766 C 2 -0.28583 1.99908 4.26658 0.02017 6.28583 C 3 -0.18766 1.99909 4.16854 0.02002 6.18766 C 4 -0.29949 1.99900 4.28186 0.01863 6.29949 C 5 0.21997 1.99895 3.75850 0.02258 5.78003 C 6 -0.29949 1.99900 4.28186 0.01863 6.29949 H 7 0.22470 0.00000 0.77469 0.00061 0.77530 N 8 -0.88525 1.99953 5.87022 0.01549 7.88525 H 9 0.39385 0.00000 0.60517 0.00098 0.60615 H 10 0.39385 0.00000 0.60517 0.00098 0.60615 H 11 0.22470 0.00000 0.77469 0.00061 0.77530 H 12 0.22957 0.00000 0.76994 0.00049 0.77043 H 13 0.22915 0.00000 0.77040 0.00045 0.77085 H 14 0.22957 0.00000 0.76994 0.00049 0.77043 ======================================================================= * Total * 0.00000 13.99375 35.86609 0.14016 50.00000 Natural Population -------------------------------------------------------- Core 13.99375 ( 99.9554% of 14) Valence 35.86609 ( 99.6280% of 36) Natural Minimal Basis 49.85984 ( 99.7197% of 50) Natural Rydberg Basis 0.14016 ( 0.2803% of 50) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.21)3p( 0.01) C 2 [core]2S( 0.95)2p( 3.31)3p( 0.01) C 3 [core]2S( 0.95)2p( 3.21)3p( 0.01) C 4 [core]2S( 0.95)2p( 3.33)3p( 0.01) C 5 [core]2S( 0.84)2p( 2.91)3p( 0.01)3d( 0.01) C 6 [core]2S( 0.95)2p( 3.33)3p( 0.01) H 7 1S( 0.77) N 8 [core]2S( 1.38)2p( 4.49)3p( 0.01)3d( 0.01) H 9 1S( 0.61) H 10 1S( 0.61) H 11 1S( 0.77) H 12 1S( 0.77) H 13 1S( 0.77) H 14 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 46.90461 3.09539 7 14 0 4 3 3 0.45 2(2) 1.90 46.90461 3.09539 7 14 0 4 3 3 0.45 3(1) 1.80 46.90461 3.09539 7 14 0 4 3 3 0.45 4(2) 1.80 46.90461 3.09539 7 14 0 4 3 3 0.45 5(1) 1.70 48.13431 1.86569 7 16 0 2 1 3 0.43 6(2) 1.70 48.13431 1.86569 7 16 0 2 1 3 0.43 7(1) 1.60 48.68270 1.31730 7 17 0 1 0 3 0.45 8(2) 1.60 48.68270 1.31730 7 17 0 1 0 3 0.45 9(1) 1.50 48.68270 1.31730 7 17 0 1 0 3 0.45 10(2) 1.50 48.68270 1.31730 7 17 0 1 0 3 0.45 11(1) 1.60 48.68270 1.31730 7 17 0 1 0 3 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 13.99377 ( 99.955% of 14) Valence Lewis 34.68893 ( 96.358% of 36) ================== ============================ Total Lewis 48.68270 ( 97.365% of 50) ----------------------------------------------------- Valence non-Lewis 1.23449 ( 2.469% of 50) Rydberg non-Lewis 0.08282 ( 0.166% of 50) ================== ============================ Total non-Lewis 1.31730 ( 2.635% of 50) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98147) BD ( 1) C 1 - C 2 ( 50.21%) 0.7086* C 1 s( 35.43%)p 1.82( 64.49%)d 0.00( 0.09%) -0.0001 0.5951 -0.0082 0.0008 0.0014 0.0003 -0.4234 -0.0427 -0.6810 -0.0033 -0.0001 -0.0001 0.0215 -0.0066 0.0192 ( 49.79%) 0.7056* C 2 s( 34.94%)p 1.86( 64.97%)d 0.00( 0.09%) -0.0001 0.5910 -0.0090 0.0004 -0.0025 0.0000 0.3872 -0.0168 0.7055 0.0419 -0.0002 -0.0003 0.0232 -0.0077 0.0172 2. (1.67529) BD ( 2) C 1 - C 2 ( 46.11%) 0.6790* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0013 -0.0006 -0.0003 0.9993 -0.0253 0.0031 0.0002 -0.0010 -0.0002 0.0001 -0.0286 -0.0001 0.0001 0.0000 ( 53.89%) 0.7341* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0028 -0.0004 0.0000 0.9992 -0.0291 0.0028 0.0000 -0.0004 0.0000 0.0244 0.0094 0.0000 -0.0004 0.0003 3. (1.97997) BD ( 1) C 1 - C 6 ( 49.67%) 0.7047* C 1 s( 35.11%)p 1.85( 64.80%)d 0.00( 0.09%) -0.0001 0.5925 -0.0094 0.0006 -0.0017 0.0004 0.8037 0.0253 0.0162 0.0354 -0.0001 0.0000 -0.0015 -0.0262 -0.0143 ( 50.33%) 0.7095* C 6 s( 35.96%)p 1.78( 63.95%)d 0.00( 0.08%) -0.0002 0.5996 -0.0109 -0.0001 -0.0026 0.0003 -0.7984 -0.0251 0.0124 0.0352 0.0003 0.0001 0.0024 -0.0251 -0.0140 4. (1.98421) BD ( 1) C 1 - H 14 ( 61.49%) 0.7842* C 1 s( 29.41%)p 2.40( 70.48%)d 0.00( 0.11%) -0.0003 0.5421 0.0146 -0.0011 0.0027 0.0000 -0.4137 0.0074 0.7304 -0.0154 -0.0001 0.0002 -0.0238 -0.0070 0.0210 ( 38.51%) 0.6206* H 14 s(100.00%) 1.0000 0.0010 5. (1.98146) BD ( 1) C 2 - C 3 ( 49.79%) 0.7056* C 2 s( 34.94%)p 1.86( 64.97%)d 0.00( 0.09%) -0.0001 0.5910 -0.0090 0.0004 -0.0031 0.0000 0.3872 -0.0168 -0.7055 -0.0419 -0.0002 0.0003 -0.0232 -0.0077 0.0172 ( 50.21%) 0.7086* C 3 s( 35.43%)p 1.82( 64.49%)d 0.00( 0.09%) -0.0001 0.5951 -0.0082 0.0008 0.0013 0.0003 -0.4234 -0.0427 0.6810 0.0033 -0.0001 0.0001 -0.0215 -0.0066 0.0192 6. (1.98458) BD ( 1) C 2 - H 13 ( 61.49%) 0.7841* C 2 s( 30.07%)p 2.32( 69.83%)d 0.00( 0.10%) 0.0003 -0.5481 -0.0148 0.0005 -0.0008 -0.0001 0.8355 -0.0142 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0273 0.0154 ( 38.51%) 0.6206* H 13 s(100.00%) -1.0000 -0.0010 7. (1.97997) BD ( 1) C 3 - C 4 ( 49.67%) 0.7047* C 3 s( 35.11%)p 1.85( 64.80%)d 0.00( 0.09%) -0.0001 0.5925 -0.0094 0.0006 -0.0014 0.0004 0.8037 0.0253 -0.0162 -0.0354 -0.0001 0.0000 0.0015 -0.0262 -0.0143 ( 50.33%) 0.7095* C 4 s( 35.96%)p 1.78( 63.95%)d 0.00( 0.08%) -0.0002 0.5996 -0.0109 -0.0001 -0.0007 0.0002 -0.7984 -0.0251 -0.0124 -0.0352 0.0003 -0.0001 -0.0024 -0.0251 -0.0140 8. (1.70044) BD ( 2) C 3 - C 4 ( 45.42%) 0.6739* C 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 -0.0016 -0.0011 -0.0003 0.9992 -0.0253 0.0030 0.0005 0.0014 0.0007 0.0260 0.0140 0.0002 -0.0001 0.0000 ( 54.58%) 0.7388* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0058 -0.0023 -0.0003 0.9993 -0.0229 0.0034 0.0015 0.0073 0.0000 -0.0202 0.0163 0.0004 -0.0010 0.0007 9. (1.98421) BD ( 1) C 3 - H 12 ( 61.49%) 0.7842* C 3 s( 29.41%)p 2.40( 70.48%)d 0.00( 0.11%) 0.0003 -0.5421 -0.0146 0.0011 -0.0032 0.0000 0.4137 -0.0074 0.7303 -0.0154 0.0001 0.0002 -0.0238 0.0070 -0.0210 ( 38.51%) 0.6206* H 12 s(100.00%) -1.0000 -0.0010 10. (1.97643) BD ( 1) C 4 - C 5 ( 49.20%) 0.7014* C 4 s( 34.54%)p 1.89( 65.36%)d 0.00( 0.09%) 0.0000 0.5877 -0.0073 0.0013 -0.0100 -0.0004 0.4294 0.0354 0.6840 0.0049 -0.0006 -0.0008 0.0230 -0.0073 0.0186 ( 50.80%) 0.7128* C 5 s( 35.75%)p 1.80( 64.17%)d 0.00( 0.09%) -0.0002 0.5978 0.0075 0.0013 0.0037 0.0007 -0.3765 0.0198 -0.7067 -0.0113 -0.0003 -0.0004 0.0212 -0.0048 0.0198 11. (1.98338) BD ( 1) C 4 - H 11 ( 61.25%) 0.7826* C 4 s( 29.43%)p 2.39( 70.47%)d 0.00( 0.10%) 0.0003 -0.5423 -0.0151 0.0009 -0.0007 -0.0017 -0.4185 0.0145 0.7275 -0.0070 0.0004 -0.0005 0.0236 0.0077 -0.0189 ( 38.75%) 0.6225* H 11 s(100.00%) -1.0000 -0.0012 12. (1.97644) BD ( 1) C 5 - C 6 ( 50.80%) 0.7128* C 5 s( 35.75%)p 1.79( 64.16%)d 0.00( 0.09%) -0.0002 0.5979 0.0076 0.0013 0.0004 0.0008 -0.3764 0.0198 0.7067 0.0113 -0.0002 0.0005 -0.0212 -0.0048 0.0198 ( 49.20%) 0.7014* C 6 s( 34.54%)p 1.89( 65.37%)d 0.00( 0.09%) 0.0000 0.5877 -0.0073 0.0013 -0.0129 -0.0003 0.4293 0.0354 -0.6840 -0.0049 -0.0006 0.0009 -0.0230 -0.0073 0.0186 13. (1.63817) BD ( 2) C 5 - C 6 ( 43.61%) 0.6604* C 5 s( 0.03%)p99.99( 99.89%)d 3.15( 0.08%) -0.0001 -0.0138 -0.0089 0.0000 0.9988 -0.0299 -0.0164 0.0053 0.0023 0.0010 -0.0252 0.0146 0.0001 0.0000 0.0000 ( 56.39%) 0.7509* C 6 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0001 0.0075 -0.0035 -0.0007 0.9993 -0.0229 0.0021 0.0016 -0.0110 -0.0017 -0.0050 -0.0250 -0.0002 -0.0010 0.0011 14. (1.99284) BD ( 1) C 5 - N 8 ( 40.38%) 0.6354* C 5 s( 28.29%)p 2.53( 71.51%)d 0.01( 0.20%) 0.0001 -0.5314 0.0220 0.0034 -0.0211 -0.0072 -0.8447 -0.0317 0.0000 0.0000 -0.0009 -0.0002 0.0000 0.0390 0.0220 ( 59.62%) 0.7722* N 8 s( 35.51%)p 1.81( 64.39%)d 0.00( 0.10%) -0.0001 -0.5959 0.0012 -0.0005 0.0270 -0.0047 0.8019 0.0120 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0249 0.0130 15. (1.98337) BD ( 1) C 6 - H 7 ( 61.25%) 0.7826* C 6 s( 29.44%)p 2.39( 70.47%)d 0.00( 0.10%) -0.0003 0.5423 0.0151 -0.0009 0.0032 0.0017 0.4185 -0.0144 0.7275 -0.0070 -0.0004 -0.0006 0.0236 -0.0077 0.0190 ( 38.75%) 0.6225* H 7 s(100.00%) 1.0000 0.0012 16. (1.98994) BD ( 1) N 8 - H 9 ( 69.77%) 0.8353* N 8 s( 24.99%)p 3.00( 74.89%)d 0.00( 0.12%) -0.0002 0.4999 0.0004 -0.0014 -0.3218 0.0046 0.3813 0.0280 -0.7064 -0.0083 -0.0115 0.0272 -0.0116 0.0063 0.0125 ( 30.23%) 0.5498* H 9 s(100.00%) 1.0000 -0.0022 17. (1.98994) BD ( 1) N 8 - H 10 ( 69.77%) 0.8353* N 8 s( 24.99%)p 3.00( 74.89%)d 0.00( 0.12%) -0.0002 0.4999 0.0004 -0.0014 -0.3218 0.0046 0.3813 0.0280 0.7064 0.0083 -0.0115 -0.0272 0.0116 0.0063 0.0125 ( 30.23%) 0.5498* H 10 s(100.00%) 1.0000 -0.0022 18. (1.99910) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99908) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99910) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99901) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99895) CR ( 1) C 5 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 23. (1.99901) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99953) CR ( 1) N 8 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 25. (1.90686) LP ( 1) N 8 s( 14.44%)p 5.92( 85.50%)d 0.00( 0.06%) 0.0002 0.3799 0.0005 0.0022 0.8890 -0.0321 0.2522 -0.0035 0.0000 0.0000 -0.0155 0.0000 0.0000 -0.0154 0.0121 26. (0.00613) RY*( 1) C 1 s( 1.01%)p93.62( 94.88%)d 4.06( 4.11%) 0.0000 -0.0113 0.0928 0.0373 0.0004 0.0012 -0.0180 -0.4469 0.0272 0.8649 -0.0031 -0.0032 0.1732 -0.0426 -0.0962 27. (0.00370) RY*( 2) C 1 s( 0.16%)p99.99( 99.51%)d 2.12( 0.33%) 0.0000 -0.0004 0.0394 0.0020 -0.0001 -0.0038 0.0468 -0.8818 0.0259 -0.4633 -0.0015 0.0001 -0.0158 -0.0223 -0.0505 28. (0.00116) RY*( 3) C 1 s( 0.03%)p 8.59( 0.27%)d99.99( 99.70%) 0.0000 0.0001 0.0177 0.0003 -0.0129 0.0500 0.0003 0.0038 -0.0004 -0.0040 -0.8651 -0.4985 -0.0013 0.0067 0.0022 29. (0.00051) RY*( 4) C 1 s( 0.13%)p99.99( 93.19%)d53.21( 6.68%) 0.0000 0.0006 0.0354 -0.0008 -0.0188 -0.9652 0.0006 0.0047 -0.0010 0.0015 -0.1679 0.1963 -0.0006 0.0069 0.0075 30. (0.00022) RY*( 5) C 1 s( 93.59%)p 0.01( 0.52%)d 0.06( 5.89%) 0.0000 0.0047 0.9669 0.0321 0.0014 0.0346 0.0146 0.0501 -0.0224 -0.0278 0.0219 0.0034 -0.1501 0.1501 0.1155 31. (0.00011) RY*( 6) C 1 s( 0.60%)p 0.73( 0.44%)d99.99( 98.96%) 0.0000 0.0010 0.0707 -0.0312 0.0004 -0.0016 -0.0296 0.0519 -0.0184 0.0216 -0.0092 0.0112 -0.5186 -0.4056 -0.7456 32. (0.00001) RY*( 7) C 1 s( 0.54%)p 3.78( 2.06%)d99.99( 97.40%) 33. (0.00001) RY*( 8) C 1 s( 98.07%)p 0.00( 0.22%)d 0.02( 1.71%) 34. (0.00001) RY*( 9) C 1 s( 4.23%)p 0.67( 2.82%)d21.96( 92.95%) 35. (0.00000) RY*(10) C 1 s( 1.69%)p 3.78( 6.40%)d54.24( 91.90%) 36. (0.00586) RY*( 1) C 2 s( 0.82%)p99.99( 94.94%)d 5.14( 4.24%) 0.0000 -0.0109 0.0841 0.0326 0.0002 0.0002 -0.0291 -0.9739 0.0000 0.0000 -0.0001 -0.0001 0.0000 0.1133 0.1719 37. (0.00341) RY*( 2) C 2 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 -0.0572 0.9966 0.0000 0.0001 -0.0600 0.0000 0.0000 38. (0.00095) RY*( 3) C 2 s( 0.00%)p 1.00( 92.33%)d 0.08( 7.67%) 0.0000 -0.0002 0.0014 0.0046 0.0212 0.9607 0.0004 -0.0007 0.0000 -0.0001 0.2025 0.1887 0.0011 -0.0081 -0.0009 39. (0.00069) RY*( 4) C 2 s( 0.00%)p 1.00( 3.42%)d28.28( 96.58%) 0.0000 0.0000 0.0005 0.0008 0.0136 0.1843 0.0001 -0.0001 -0.0002 -0.0003 0.0391 -0.9820 -0.0054 -0.0016 -0.0002 40. (0.00017) RY*( 5) C 2 s( 93.19%)p 0.00( 0.19%)d 0.07( 6.62%) 0.0000 0.0056 0.9649 -0.0296 0.0002 -0.0021 0.0266 0.0344 0.0000 0.0000 0.0019 0.0002 0.0000 -0.0152 -0.2569 41. (0.00011) RY*( 6) C 2 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0362 0.0580 0.0000 -0.0055 0.9976 0.0000 0.0000 42. (0.00001) RY*( 7) C 2 s( 99.87%)p 0.00( 0.12%)d 0.00( 0.01%) 43. (0.00002) RY*( 8) C 2 s( 0.09%)p16.51( 1.43%)d99.99( 98.49%) 44. (0.00000) RY*( 9) C 2 s( 0.00%)p 1.00( 4.32%)d22.16( 95.68%) 45. (0.00000) RY*(10) C 2 s( 6.07%)p 0.57( 3.45%)d14.90( 90.48%) 46. (0.00613) RY*( 1) C 3 s( 1.01%)p93.59( 94.88%)d 4.05( 4.11%) 0.0000 -0.0113 0.0928 0.0373 0.0011 0.0008 -0.0180 -0.4469 -0.0272 -0.8648 -0.0039 0.0035 -0.1732 -0.0426 -0.0962 47. (0.00370) RY*( 2) C 3 s( 0.16%)p99.99( 99.51%)d 2.12( 0.33%) 0.0000 -0.0004 0.0394 0.0020 0.0000 -0.0039 0.0468 -0.8818 -0.0259 0.4634 -0.0022 0.0002 0.0158 -0.0223 -0.0505 48. (0.00116) RY*( 3) C 3 s( 0.04%)p17.73( 0.74%)d99.99( 99.22%) 0.0000 0.0002 0.0204 0.0004 0.0142 -0.0846 0.0004 0.0054 0.0005 0.0042 -0.8797 0.4671 0.0013 0.0074 0.0030 49. (0.00050) RY*( 4) C 3 s( 0.10%)p99.99( 92.76%)d73.05( 7.15%) 0.0000 0.0005 0.0312 -0.0012 -0.0195 -0.9629 0.0005 0.0042 0.0009 -0.0018 -0.0466 -0.2631 0.0000 0.0060 0.0071 50. (0.00022) RY*( 5) C 3 s( 93.61%)p 0.01( 0.51%)d 0.06( 5.88%) 0.0000 0.0047 0.9670 0.0321 0.0013 0.0331 0.0146 0.0501 0.0224 0.0278 0.0201 -0.0029 0.1502 0.1501 0.1155 51. (0.00011) RY*( 6) C 3 s( 0.60%)p 0.73( 0.44%)d99.99( 98.96%) 0.0000 0.0010 0.0707 -0.0312 0.0003 -0.0019 -0.0296 0.0519 0.0184 -0.0216 -0.0092 -0.0113 0.5186 -0.4056 -0.7456 52. (0.00001) RY*( 7) C 3 s( 0.54%)p 3.78( 2.06%)d99.99( 97.40%) 53. (0.00001) RY*( 8) C 3 s( 98.07%)p 0.00( 0.22%)d 0.02( 1.71%) 54. (0.00001) RY*( 9) C 3 s( 4.23%)p 0.67( 2.82%)d21.96( 92.95%) 55. (0.00000) RY*(10) C 3 s( 1.69%)p 3.78( 6.39%)d54.36( 91.92%) 56. (0.00549) RY*( 1) C 4 s( 0.06%)p99.99( 96.19%)d58.75( 3.75%) 0.0000 -0.0093 0.0123 0.0200 -0.0013 -0.0254 0.0097 0.6088 -0.0281 -0.7679 -0.0030 -0.0010 0.1746 -0.0283 -0.0789 57. (0.00359) RY*( 2) C 4 s( 0.35%)p99.99( 98.72%)d 2.70( 0.93%) 0.0000 -0.0102 0.0539 0.0211 0.0012 0.0131 0.0406 -0.7831 0.0252 -0.6095 -0.0166 -0.0131 0.0741 0.0301 0.0497 58. (0.00083) RY*( 3) C 4 s( 0.03%)p99.99( 78.93%)d99.99( 21.03%) 0.0000 -0.0006 0.0179 -0.0011 0.0129 0.8878 -0.0013 0.0311 0.0014 -0.0086 -0.4473 -0.0966 -0.0278 0.0096 -0.0074 59. (0.00064) RY*( 4) C 4 s( 1.05%)p17.55( 18.44%)d76.65( 80.51%) 0.0000 0.0007 0.0983 0.0290 -0.0161 -0.4282 -0.0025 0.0044 -0.0003 0.0267 -0.7365 -0.5123 0.0110 0.0047 -0.0081 60. (0.00022) RY*( 5) C 4 s( 92.38%)p 0.01( 0.55%)d 0.08( 7.07%) 0.0000 0.0051 0.9585 0.0715 0.0033 0.0237 -0.0212 0.0557 0.0135 0.0341 0.0772 0.0582 -0.0043 0.1770 0.1732 61. (0.00008) RY*( 6) C 4 s( 2.70%)p 0.44( 1.19%)d35.65( 96.11%) 62. (0.00002) RY*( 7) C 4 s( 0.00%)p 1.00( 2.61%)d37.36( 97.39%) 63. (0.00001) RY*( 8) C 4 s( 99.84%)p 0.00( 0.07%)d 0.00( 0.09%) 64. (0.00002) RY*( 9) C 4 s( 0.52%)p 4.70( 2.44%)d99.99( 97.05%) 65. (0.00001) RY*(10) C 4 s( 3.13%)p 0.37( 1.15%)d30.62( 95.72%) 66. (0.00600) RY*( 1) C 5 s( 2.75%)p33.72( 92.80%)d 1.62( 4.45%) 0.0000 -0.0378 0.1608 0.0154 -0.0039 0.0621 0.0012 0.9613 0.0000 0.0012 -0.0589 0.0031 0.0002 0.1132 0.1678 67. (0.00510) RY*( 2) C 5 s( 0.00%)p 1.00( 96.52%)d 0.04( 3.48%) 0.0000 -0.0001 0.0009 -0.0001 0.0011 0.0007 0.0000 0.0012 0.0101 -0.9824 0.0030 -0.0012 -0.1866 0.0002 0.0002 68. (0.00242) RY*( 3) C 5 s( 3.60%)p 5.12( 18.40%)d21.69( 78.00%) 0.0000 -0.0023 0.1882 -0.0231 0.0379 0.4273 -0.0003 0.0002 0.0001 0.0029 0.8785 -0.0875 0.0023 -0.0112 -0.0196 69. (0.00105) RY*( 4) C 5 s( 2.22%)p 4.98( 11.06%)d39.05( 86.72%) 0.0000 0.0044 0.1414 -0.0468 0.0061 -0.3315 0.0112 -0.0226 0.0021 -0.0076 0.0409 -0.9200 0.0463 0.0954 0.0890 70. (0.00093) RY*( 5) C 5 s( 21.43%)p 2.10( 45.06%)d 1.56( 33.51%) 0.0000 0.0118 0.4434 -0.1324 -0.0135 -0.6652 0.0302 -0.0837 -0.0010 0.0045 0.2717 0.3768 -0.0223 0.2560 0.2309 71. (0.00036) RY*( 6) C 5 s( 0.01%)p99.99( 3.57%)d99.99( 96.42%) 0.0000 0.0002 0.0103 -0.0020 -0.0005 0.0050 0.0005 -0.0033 0.0324 -0.1860 -0.0014 0.0517 0.9806 0.0044 0.0031 72. (0.00027) RY*( 7) C 5 s( 46.94%)p 0.61( 28.75%)d 0.52( 24.31%) 0.0000 0.0137 0.6763 -0.1087 0.0133 0.4857 0.0294 -0.2247 -0.0003 0.0017 -0.3809 -0.0339 -0.0106 0.2672 0.1593 73. (0.00011) RY*( 8) C 5 s( 22.42%)p 0.15( 3.38%)d 3.31( 74.20%) 0.0000 -0.0065 0.4331 -0.1913 -0.0028 -0.1386 -0.0287 0.1172 0.0000 0.0000 -0.0522 0.0026 0.0003 -0.4617 -0.7254 74. (0.00003) RY*( 9) C 5 s( 98.54%)p 0.01( 0.60%)d 0.01( 0.86%) 75. (0.00001) RY*(10) C 5 s( 2.27%)p 0.06( 0.14%)d42.92( 97.59%) 76. (0.00549) RY*( 1) C 6 s( 0.06%)p99.99( 96.18%)d58.11( 3.75%) 0.0000 -0.0093 0.0125 0.0201 0.0002 -0.0269 0.0097 0.6085 0.0281 0.7680 -0.0054 0.0025 -0.1746 -0.0283 -0.0789 77. (0.00359) RY*( 2) C 6 s( 0.34%)p99.99( 98.73%)d 2.69( 0.92%) 0.0000 -0.0102 0.0538 0.0210 0.0026 0.0105 0.0406 -0.7835 -0.0252 0.6092 -0.0145 0.0123 -0.0741 0.0300 0.0497 78. (0.00080) RY*( 3) C 6 s( 0.08%)p99.99( 97.21%)d32.13( 2.70%) 0.0000 0.0009 0.0254 0.0139 -0.0184 -0.9852 0.0000 -0.0247 0.0014 -0.0226 0.0464 0.1549 -0.0287 -0.0077 0.0013 79. (0.00067) RY*( 4) C 6 s( 0.91%)p 0.25( 0.23%)d99.99( 98.87%) 0.0000 0.0005 0.0923 0.0234 0.0093 0.0395 -0.0025 0.0147 -0.0007 -0.0197 -0.8624 0.4946 0.0061 0.0073 -0.0128 80. (0.00022) RY*( 5) C 6 s( 92.46%)p 0.01( 0.53%)d 0.08( 7.01%) 0.0000 0.0052 0.9589 0.0718 0.0026 0.0187 -0.0212 0.0558 -0.0134 -0.0343 0.0745 -0.0552 0.0038 0.1771 0.1735 81. (0.00008) RY*( 6) C 6 s( 2.70%)p 0.44( 1.19%)d35.55( 96.11%) 82. (0.00002) RY*( 7) C 6 s( 0.00%)p 1.00( 2.55%)d38.19( 97.45%) 83. (0.00001) RY*( 8) C 6 s( 99.84%)p 0.00( 0.07%)d 0.00( 0.08%) 84. (0.00002) RY*( 9) C 6 s( 0.52%)p 4.70( 2.44%)d99.99( 97.05%) 85. (0.00001) RY*(10) C 6 s( 3.13%)p 0.37( 1.15%)d30.63( 95.72%) 86. (0.00061) RY*( 1) H 7 s(100.00%) -0.0012 1.0000 87. (0.00252) RY*( 1) N 8 s( 2.55%)p35.44( 90.46%)d 2.74( 6.98%) 0.0000 0.0000 0.1597 -0.0054 -0.0301 -0.9454 0.0019 -0.0997 0.0000 0.0000 0.2630 0.0000 0.0000 0.0046 -0.0253 88. (0.00238) RY*( 2) N 8 s( 0.00%)p 1.00( 94.16%)d 0.06( 5.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0065 0.9703 0.0000 0.0268 -0.2401 0.0000 0.0000 89. (0.00016) RY*( 3) N 8 s( 12.78%)p 6.29( 80.34%)d 0.54( 6.88%) 0.0000 -0.0193 0.3546 -0.0411 0.0160 -0.0849 -0.0384 0.8913 0.0000 0.0000 -0.1664 0.0000 0.0000 0.1029 0.1748 90. (0.00004) RY*( 4) N 8 s( 65.93%)p 0.26( 17.25%)d 0.26( 16.82%) 91. (0.00000) RY*( 5) N 8 s( 98.76%)p 0.01( 0.93%)d 0.00( 0.31%) 92. (0.00000) RY*( 6) N 8 s( 0.13%)p74.43( 9.52%)d99.99( 90.35%) 93. (0.00001) RY*( 7) N 8 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 94. (0.00001) RY*( 8) N 8 s( 0.00%)p 1.00( 5.80%)d16.25( 94.20%) 95. (0.00001) RY*( 9) N 8 s( 0.48%)p 1.39( 0.67%)d99.99( 98.85%) 96. (0.00000) RY*(10) N 8 s( 19.45%)p 0.05( 0.97%)d 4.09( 79.57%) 97. (0.00099) RY*( 1) H 9 s(100.00%) 0.0022 1.0000 98. (0.00099) RY*( 1) H 10 s(100.00%) 0.0022 1.0000 99. (0.00061) RY*( 1) H 11 s(100.00%) -0.0012 1.0000 100. (0.00049) RY*( 1) H 12 s(100.00%) -0.0010 1.0000 101. (0.00045) RY*( 1) H 13 s(100.00%) -0.0010 1.0000 102. (0.00049) RY*( 1) H 14 s(100.00%) -0.0010 1.0000 103. (0.01399) BD*( 1) C 1 - C 2 ( 49.79%) 0.7056* C 1 s( 35.43%)p 1.82( 64.49%)d 0.00( 0.09%) 0.0001 -0.5951 0.0082 -0.0008 -0.0014 -0.0003 0.4234 0.0427 0.6810 0.0033 0.0001 0.0001 -0.0215 0.0066 -0.0192 ( 50.21%) -0.7086* C 2 s( 34.94%)p 1.86( 64.97%)d 0.00( 0.09%) 0.0001 -0.5910 0.0090 -0.0004 0.0025 0.0000 -0.3872 0.0168 -0.7055 -0.0419 0.0002 0.0003 -0.0232 0.0077 -0.0172 104. (0.35045) BD*( 2) C 1 - C 2 ( 53.89%) 0.7341* C 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0013 -0.0006 -0.0003 0.9993 -0.0253 0.0031 0.0002 -0.0010 -0.0002 0.0001 -0.0286 -0.0001 0.0001 0.0000 ( 46.11%) -0.6790* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0028 -0.0004 0.0000 0.9992 -0.0291 0.0028 0.0000 -0.0004 0.0000 0.0244 0.0094 0.0000 -0.0004 0.0003 105. (0.01248) BD*( 1) C 1 - C 6 ( 50.33%) 0.7095* C 1 s( 35.11%)p 1.85( 64.80%)d 0.00( 0.09%) -0.0001 0.5925 -0.0094 0.0006 -0.0017 0.0004 0.8037 0.0253 0.0162 0.0354 -0.0001 0.0000 -0.0015 -0.0262 -0.0143 ( 49.67%) -0.7047* C 6 s( 35.96%)p 1.78( 63.95%)d 0.00( 0.08%) -0.0002 0.5996 -0.0109 -0.0001 -0.0026 0.0003 -0.7984 -0.0251 0.0124 0.0352 0.0003 0.0001 0.0024 -0.0251 -0.0140 106. (0.00949) BD*( 1) C 1 - H 14 ( 38.51%) 0.6206* C 1 s( 29.41%)p 2.40( 70.48%)d 0.00( 0.11%) 0.0003 -0.5421 -0.0146 0.0011 -0.0027 0.0000 0.4137 -0.0074 -0.7304 0.0154 0.0001 -0.0002 0.0238 0.0070 -0.0210 ( 61.49%) -0.7842* H 14 s(100.00%) -1.0000 -0.0010 107. (0.01399) BD*( 1) C 2 - C 3 ( 50.21%) 0.7086* C 2 s( 34.94%)p 1.86( 64.97%)d 0.00( 0.09%) -0.0001 0.5910 -0.0090 0.0004 -0.0031 0.0000 0.3872 -0.0168 -0.7055 -0.0419 -0.0002 0.0003 -0.0232 -0.0077 0.0172 ( 49.79%) -0.7056* C 3 s( 35.43%)p 1.82( 64.49%)d 0.00( 0.09%) -0.0001 0.5951 -0.0082 0.0008 0.0013 0.0003 -0.4234 -0.0427 0.6810 0.0033 -0.0001 0.0001 -0.0215 -0.0066 0.0192 108. (0.00994) BD*( 1) C 2 - H 13 ( 38.51%) 0.6206* C 2 s( 30.07%)p 2.32( 69.83%)d 0.00( 0.10%) -0.0003 0.5481 0.0148 -0.0005 0.0008 0.0001 -0.8355 0.0142 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0273 -0.0154 ( 61.49%) -0.7841* H 13 s(100.00%) 1.0000 0.0010 109. (0.01248) BD*( 1) C 3 - C 4 ( 50.33%) 0.7095* C 3 s( 35.11%)p 1.85( 64.80%)d 0.00( 0.09%) -0.0001 0.5925 -0.0094 0.0006 -0.0014 0.0004 0.8037 0.0253 -0.0162 -0.0354 -0.0001 0.0000 0.0015 -0.0262 -0.0143 ( 49.67%) -0.7047* C 4 s( 35.96%)p 1.78( 63.95%)d 0.00( 0.08%) -0.0002 0.5996 -0.0109 -0.0001 -0.0007 0.0002 -0.7984 -0.0251 -0.0124 -0.0352 0.0003 -0.0001 -0.0024 -0.0251 -0.0140 110. (0.34637) BD*( 2) C 3 - C 4 ( 54.58%) 0.7388* C 3 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 -0.0016 -0.0011 -0.0003 0.9992 -0.0253 0.0030 0.0005 0.0014 0.0007 0.0260 0.0140 0.0002 -0.0001 0.0000 ( 45.42%) -0.6739* C 4 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0058 -0.0023 -0.0003 0.9993 -0.0229 0.0034 0.0015 0.0073 0.0000 -0.0202 0.0163 0.0004 -0.0010 0.0007 111. (0.00949) BD*( 1) C 3 - H 12 ( 38.51%) 0.6206* C 3 s( 29.41%)p 2.40( 70.48%)d 0.00( 0.11%) -0.0003 0.5421 0.0146 -0.0011 0.0032 0.0000 -0.4137 0.0074 -0.7303 0.0154 -0.0001 -0.0002 0.0238 -0.0070 0.0210 ( 61.49%) -0.7842* H 12 s(100.00%) 1.0000 0.0010 112. (0.02031) BD*( 1) C 4 - C 5 ( 50.80%) 0.7128* C 4 s( 34.54%)p 1.89( 65.36%)d 0.00( 0.09%) 0.0000 0.5877 -0.0073 0.0013 -0.0100 -0.0004 0.4294 0.0354 0.6840 0.0049 -0.0006 -0.0008 0.0230 -0.0073 0.0186 ( 49.20%) -0.7014* C 5 s( 35.75%)p 1.80( 64.17%)d 0.00( 0.09%) -0.0002 0.5978 0.0075 0.0013 0.0037 0.0007 -0.3765 0.0198 -0.7067 -0.0113 -0.0003 -0.0004 0.0212 -0.0048 0.0198 113. (0.00992) BD*( 1) C 4 - H 11 ( 38.75%) 0.6225* C 4 s( 29.43%)p 2.39( 70.47%)d 0.00( 0.10%) -0.0003 0.5423 0.0151 -0.0009 0.0007 0.0017 0.4185 -0.0145 -0.7275 0.0070 -0.0004 0.0005 -0.0236 -0.0077 0.0189 ( 61.25%) -0.7826* H 11 s(100.00%) 1.0000 0.0012 114. (0.02033) BD*( 1) C 5 - C 6 ( 49.20%) 0.7014* C 5 s( 35.75%)p 1.79( 64.16%)d 0.00( 0.09%) 0.0002 -0.5979 -0.0076 -0.0013 -0.0004 -0.0008 0.3764 -0.0198 -0.7067 -0.0113 0.0002 -0.0005 0.0212 0.0048 -0.0198 ( 50.80%) -0.7128* C 6 s( 34.54%)p 1.89( 65.37%)d 0.00( 0.09%) 0.0000 -0.5877 0.0073 -0.0013 0.0129 0.0003 -0.4293 -0.0354 0.6840 0.0049 0.0006 -0.0009 0.0230 0.0073 -0.0186 115. (0.37081) BD*( 2) C 5 - C 6 ( 56.39%) 0.7509* C 5 s( 0.03%)p99.99( 99.89%)d 3.15( 0.08%) -0.0001 -0.0138 -0.0089 0.0000 0.9988 -0.0299 -0.0164 0.0053 0.0023 0.0010 -0.0252 0.0146 0.0001 0.0000 0.0000 ( 43.61%) -0.6604* C 6 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0001 0.0075 -0.0035 -0.0007 0.9993 -0.0229 0.0021 0.0016 -0.0110 -0.0017 -0.0050 -0.0250 -0.0002 -0.0010 0.0011 116. (0.01427) BD*( 1) C 5 - N 8 ( 59.62%) 0.7722* C 5 s( 28.29%)p 2.53( 71.51%)d 0.01( 0.20%) 0.0001 -0.5314 0.0220 0.0034 -0.0211 -0.0072 -0.8447 -0.0317 0.0000 0.0000 -0.0009 -0.0002 0.0000 0.0390 0.0220 ( 40.38%) -0.6354* N 8 s( 35.51%)p 1.81( 64.39%)d 0.00( 0.10%) -0.0001 -0.5959 0.0012 -0.0005 0.0270 -0.0047 0.8019 0.0120 0.0000 0.0000 -0.0148 0.0000 0.0000 0.0249 0.0130 117. (0.00992) BD*( 1) C 6 - H 7 ( 38.75%) 0.6225* C 6 s( 29.44%)p 2.39( 70.47%)d 0.00( 0.10%) 0.0003 -0.5423 -0.0151 0.0009 -0.0032 -0.0017 -0.4185 0.0144 -0.7275 0.0070 0.0004 0.0006 -0.0236 0.0077 -0.0190 ( 61.25%) -0.7826* H 7 s(100.00%) -1.0000 -0.0012 118. (0.00512) BD*( 1) N 8 - H 9 ( 30.23%) 0.5498* N 8 s( 24.99%)p 3.00( 74.89%)d 0.00( 0.12%) 0.0002 -0.4999 -0.0004 0.0014 0.3218 -0.0046 -0.3813 -0.0280 0.7064 0.0083 0.0115 -0.0272 0.0116 -0.0063 -0.0125 ( 69.77%) -0.8353* H 9 s(100.00%) -1.0000 0.0022 119. (0.00512) BD*( 1) N 8 - H 10 ( 30.23%) 0.5498* N 8 s( 24.99%)p 3.00( 74.89%)d 0.00( 0.12%) 0.0002 -0.4999 -0.0004 0.0014 0.3218 -0.0046 -0.3813 -0.0280 -0.7064 -0.0083 0.0115 0.0272 -0.0116 -0.0063 -0.0125 ( 69.77%) -0.8353* H 10 s(100.00%) -1.0000 0.0022 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 2 149.6 270.4 145.7 270.2 3.8 26.4 90.4 4.1 2. BD ( 2) C 1 - C 2 149.6 270.4 89.9 180.2 90.2 90.0 0.2 90.1 3. BD ( 1) C 1 - C 6 89.9 90.0 86.4 90.1 3.4 86.7 269.8 3.4 5. BD ( 1) C 2 - C 3 149.6 90.4 153.6 90.5 4.1 34.3 270.2 3.8 7. BD ( 1) C 3 - C 4 90.1 90.0 93.6 90.1 3.4 93.3 270.0 3.4 8. BD ( 2) C 3 - C 4 90.1 90.0 90.1 180.2 90.2 89.6 0.3 90.3 10. BD ( 1) C 4 - C 5 30.6 91.2 34.0 91.3 3.4 153.6 270.7 4.2 12. BD ( 1) C 5 - C 6 30.6 271.2 26.4 270.2 4.2 146.0 91.6 3.4 13. BD ( 2) C 5 - C 6 30.6 271.2 90.2 179.3 91.1 90.7 0.2 89.9 14. BD ( 1) C 5 - N 8 90.0 87.1 90.0 88.1 1.1 90.0 268.4 1.3 16. BD ( 1) N 8 - H 9 144.9 134.2 144.1 127.8 3.8 -- -- -- 17. BD ( 1) N 8 - H 10 35.1 134.2 35.9 127.8 3.8 -- -- -- 25. LP ( 1) N 8 -- -- 90.0 16.2 -- -- -- -- 104. BD*( 2) C 1 - C 2 149.6 270.4 89.9 180.2 90.2 90.0 0.2 90.1 110. BD*( 2) C 3 - C 4 90.1 90.0 90.1 180.2 90.2 89.6 0.3 90.3 115. BD*( 2) C 5 - C 6 30.6 271.2 90.2 179.3 91.1 90.7 0.2 89.9 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 / 46. RY*( 1) C 3 1.22 2.38 0.048 1. BD ( 1) C 1 - C 2 / 47. RY*( 2) C 3 2.15 1.80 0.056 1. BD ( 1) C 1 - C 2 / 76. RY*( 1) C 6 1.05 2.37 0.045 1. BD ( 1) C 1 - C 2 / 77. RY*( 2) C 6 2.41 1.85 0.060 1. BD ( 1) C 1 - C 2 /105. BD*( 1) C 1 - C 6 3.40 1.78 0.069 1. BD ( 1) C 1 - C 2 /106. BD*( 1) C 1 - H 14 1.51 1.66 0.045 1. BD ( 1) C 1 - C 2 /107. BD*( 1) C 2 - C 3 3.20 1.78 0.067 1. BD ( 1) C 1 - C 2 /108. BD*( 1) C 2 - H 13 1.59 1.67 0.046 1. BD ( 1) C 1 - C 2 /111. BD*( 1) C 3 - H 12 2.87 1.66 0.062 1. BD ( 1) C 1 - C 2 /117. BD*( 1) C 6 - H 7 2.91 1.65 0.062 2. BD ( 2) C 1 - C 2 / 48. RY*( 3) C 3 0.61 2.54 0.038 2. BD ( 2) C 1 - C 2 / 49. RY*( 4) C 3 2.56 1.22 0.055 2. BD ( 2) C 1 - C 2 / 78. RY*( 3) C 6 1.95 1.18 0.047 2. BD ( 2) C 1 - C 2 / 79. RY*( 4) C 6 0.58 2.54 0.037 2. BD ( 2) C 1 - C 2 /110. BD*( 2) C 3 - C 4 50.53 0.48 0.140 2. BD ( 2) C 1 - C 2 /115. BD*( 2) C 5 - C 6 32.87 0.48 0.114 3. BD ( 1) C 1 - C 6 / 36. RY*( 1) C 2 1.28 2.39 0.050 3. BD ( 1) C 1 - C 6 / 37. RY*( 2) C 2 1.97 1.80 0.053 3. BD ( 1) C 1 - C 6 / 66. RY*( 1) C 5 1.16 2.28 0.046 3. BD ( 1) C 1 - C 6 / 67. RY*( 2) C 5 2.59 2.10 0.066 3. BD ( 1) C 1 - C 6 /103. BD*( 1) C 1 - C 2 3.36 1.78 0.069 3. BD ( 1) C 1 - C 6 /106. BD*( 1) C 1 - H 14 1.41 1.67 0.043 3. BD ( 1) C 1 - C 6 /108. BD*( 1) C 2 - H 13 2.80 1.67 0.061 3. BD ( 1) C 1 - C 6 /114. BD*( 1) C 5 - C 6 3.81 1.76 0.073 3. BD ( 1) C 1 - C 6 /116. BD*( 1) C 5 - N 8 4.48 1.62 0.076 3. BD ( 1) C 1 - C 6 /117. BD*( 1) C 6 - H 7 1.77 1.65 0.048 4. BD ( 1) C 1 - H 14 / 36. RY*( 1) C 2 1.69 2.18 0.054 4. BD ( 1) C 1 - H 14 / 76. RY*( 1) C 6 1.49 2.16 0.051 4. BD ( 1) C 1 - H 14 /103. BD*( 1) C 1 - C 2 1.20 1.57 0.039 4. BD ( 1) C 1 - H 14 /105. BD*( 1) C 1 - C 6 1.23 1.57 0.039 4. BD ( 1) C 1 - H 14 /107. BD*( 1) C 2 - C 3 4.27 1.57 0.073 4. BD ( 1) C 1 - H 14 /114. BD*( 1) C 5 - C 6 4.75 1.55 0.077 5. BD ( 1) C 2 - C 3 / 26. RY*( 1) C 1 1.22 2.38 0.048 5. BD ( 1) C 2 - C 3 / 27. RY*( 2) C 1 2.15 1.80 0.056 5. BD ( 1) C 2 - C 3 / 56. RY*( 1) C 4 1.05 2.37 0.045 5. BD ( 1) C 2 - C 3 / 57. RY*( 2) C 4 2.41 1.85 0.060 5. BD ( 1) C 2 - C 3 /103. BD*( 1) C 1 - C 2 3.20 1.78 0.067 5. BD ( 1) C 2 - C 3 /106. BD*( 1) C 1 - H 14 2.87 1.66 0.062 5. BD ( 1) C 2 - C 3 /108. BD*( 1) C 2 - H 13 1.59 1.67 0.046 5. BD ( 1) C 2 - C 3 /109. BD*( 1) C 3 - C 4 3.40 1.78 0.069 5. BD ( 1) C 2 - C 3 /111. BD*( 1) C 3 - H 12 1.51 1.66 0.045 5. BD ( 1) C 2 - C 3 /113. BD*( 1) C 4 - H 11 2.91 1.65 0.062 6. BD ( 1) C 2 - H 13 / 26. RY*( 1) C 1 1.69 2.17 0.054 6. BD ( 1) C 2 - H 13 / 46. RY*( 1) C 3 1.69 2.17 0.054 6. BD ( 1) C 2 - H 13 /103. BD*( 1) C 1 - C 2 1.32 1.56 0.041 6. BD ( 1) C 2 - H 13 /105. BD*( 1) C 1 - C 6 4.29 1.56 0.073 6. BD ( 1) C 2 - H 13 /107. BD*( 1) C 2 - C 3 1.32 1.56 0.041 6. BD ( 1) C 2 - H 13 /109. BD*( 1) C 3 - C 4 4.29 1.56 0.073 7. BD ( 1) C 3 - C 4 / 36. RY*( 1) C 2 1.28 2.39 0.050 7. BD ( 1) C 3 - C 4 / 37. RY*( 2) C 2 1.97 1.80 0.053 7. BD ( 1) C 3 - C 4 / 66. RY*( 1) C 5 1.15 2.28 0.046 7. BD ( 1) C 3 - C 4 / 67. RY*( 2) C 5 2.60 2.10 0.066 7. BD ( 1) C 3 - C 4 /107. BD*( 1) C 2 - C 3 3.36 1.78 0.069 7. BD ( 1) C 3 - C 4 /108. BD*( 1) C 2 - H 13 2.80 1.67 0.061 7. BD ( 1) C 3 - C 4 /111. BD*( 1) C 3 - H 12 1.41 1.67 0.043 7. BD ( 1) C 3 - C 4 /112. BD*( 1) C 4 - C 5 3.81 1.76 0.073 7. BD ( 1) C 3 - C 4 /113. BD*( 1) C 4 - H 11 1.77 1.65 0.048 7. BD ( 1) C 3 - C 4 /116. BD*( 1) C 5 - N 8 4.48 1.62 0.076 8. BD ( 2) C 3 - C 4 / 38. RY*( 3) C 2 1.41 1.25 0.041 8. BD ( 2) C 3 - C 4 / 39. RY*( 4) C 2 0.78 2.51 0.043 8. BD ( 2) C 3 - C 4 / 59. RY*( 4) C 4 0.58 2.29 0.035 8. BD ( 2) C 3 - C 4 / 70. RY*( 5) C 5 1.29 1.83 0.047 8. BD ( 2) C 3 - C 4 / 72. RY*( 7) C 5 0.58 1.70 0.030 8. BD ( 2) C 3 - C 4 /104. BD*( 2) C 1 - C 2 32.35 0.49 0.114 8. BD ( 2) C 3 - C 4 /115. BD*( 2) C 5 - C 6 46.92 0.49 0.138 9. BD ( 1) C 3 - H 12 / 36. RY*( 1) C 2 1.69 2.18 0.054 9. BD ( 1) C 3 - H 12 / 56. RY*( 1) C 4 1.49 2.16 0.051 9. BD ( 1) C 3 - H 12 /103. BD*( 1) C 1 - C 2 4.27 1.57 0.073 9. BD ( 1) C 3 - H 12 /107. BD*( 1) C 2 - C 3 1.20 1.57 0.039 9. BD ( 1) C 3 - H 12 /109. BD*( 1) C 3 - C 4 1.23 1.57 0.039 9. BD ( 1) C 3 - H 12 /112. BD*( 1) C 4 - C 5 4.75 1.55 0.077 10. BD ( 1) C 4 - C 5 / 46. RY*( 1) C 3 1.60 2.39 0.055 10. BD ( 1) C 4 - C 5 / 47. RY*( 2) C 3 2.09 1.81 0.055 10. BD ( 1) C 4 - C 5 / 76. RY*( 1) C 6 1.35 2.38 0.051 10. BD ( 1) C 4 - C 5 / 77. RY*( 2) C 6 0.98 1.86 0.038 10. BD ( 1) C 4 - C 5 / 88. RY*( 2) N 8 1.11 2.24 0.045 10. BD ( 1) C 4 - C 5 /109. BD*( 1) C 3 - C 4 3.38 1.79 0.070 10. BD ( 1) C 4 - C 5 /111. BD*( 1) C 3 - H 12 2.43 1.67 0.057 10. BD ( 1) C 4 - C 5 /113. BD*( 1) C 4 - H 11 1.41 1.66 0.043 10. BD ( 1) C 4 - C 5 /114. BD*( 1) C 5 - C 6 4.45 1.77 0.079 10. BD ( 1) C 4 - C 5 /116. BD*( 1) C 5 - N 8 1.42 1.63 0.043 10. BD ( 1) C 4 - C 5 /117. BD*( 1) C 6 - H 7 2.61 1.66 0.059 10. BD ( 1) C 4 - C 5 /119. BD*( 1) N 8 - H 10 2.08 1.65 0.053 11. BD ( 1) C 4 - H 11 / 46. RY*( 1) C 3 1.76 2.17 0.055 11. BD ( 1) C 4 - H 11 / 66. RY*( 1) C 5 2.01 2.07 0.058 11. BD ( 1) C 4 - H 11 /107. BD*( 1) C 2 - C 3 4.26 1.56 0.073 11. BD ( 1) C 4 - H 11 /109. BD*( 1) C 3 - C 4 1.50 1.57 0.043 11. BD ( 1) C 4 - H 11 /112. BD*( 1) C 4 - C 5 1.17 1.55 0.038 11. BD ( 1) C 4 - H 11 /114. BD*( 1) C 5 - C 6 5.04 1.55 0.079 11. BD ( 1) C 4 - H 11 /116. BD*( 1) C 5 - N 8 0.51 1.41 0.024 12. BD ( 1) C 5 - C 6 / 26. RY*( 1) C 1 1.60 2.39 0.055 12. BD ( 1) C 5 - C 6 / 27. RY*( 2) C 1 2.09 1.81 0.055 12. BD ( 1) C 5 - C 6 / 56. RY*( 1) C 4 1.35 2.38 0.051 12. BD ( 1) C 5 - C 6 / 57. RY*( 2) C 4 0.98 1.86 0.038 12. BD ( 1) C 5 - C 6 / 88. RY*( 2) N 8 1.11 2.24 0.045 12. BD ( 1) C 5 - C 6 /105. BD*( 1) C 1 - C 6 3.38 1.79 0.070 12. BD ( 1) C 5 - C 6 /106. BD*( 1) C 1 - H 14 2.43 1.67 0.057 12. BD ( 1) C 5 - C 6 /112. BD*( 1) C 4 - C 5 4.44 1.77 0.079 12. BD ( 1) C 5 - C 6 /113. BD*( 1) C 4 - H 11 2.61 1.66 0.059 12. BD ( 1) C 5 - C 6 /116. BD*( 1) C 5 - N 8 1.42 1.63 0.043 12. BD ( 1) C 5 - C 6 /117. BD*( 1) C 6 - H 7 1.41 1.66 0.043 12. BD ( 1) C 5 - C 6 /118. BD*( 1) N 8 - H 9 2.07 1.65 0.052 13. BD ( 2) C 5 - C 6 / 28. RY*( 3) C 1 0.73 2.55 0.043 13. BD ( 2) C 5 - C 6 / 29. RY*( 4) C 1 2.55 1.21 0.055 13. BD ( 2) C 5 - C 6 / 58. RY*( 3) C 4 0.55 1.44 0.028 13. BD ( 2) C 5 - C 6 / 59. RY*( 4) C 4 1.22 2.28 0.052 13. BD ( 2) C 5 - C 6 / 87. RY*( 1) N 8 2.06 1.38 0.052 13. BD ( 2) C 5 - C 6 /104. BD*( 2) C 1 - C 2 53.92 0.48 0.145 13. BD ( 2) C 5 - C 6 /110. BD*( 2) C 3 - C 4 33.99 0.48 0.115 13. BD ( 2) C 5 - C 6 /118. BD*( 1) N 8 - H 9 0.74 1.04 0.027 14. BD ( 1) C 5 - N 8 / 56. RY*( 1) C 4 1.02 2.48 0.045 14. BD ( 1) C 5 - N 8 / 76. RY*( 1) C 6 1.02 2.48 0.045 14. BD ( 1) C 5 - N 8 /105. BD*( 1) C 1 - C 6 1.75 1.89 0.051 14. BD ( 1) C 5 - N 8 /109. BD*( 1) C 3 - C 4 1.75 1.89 0.051 14. BD ( 1) C 5 - N 8 /112. BD*( 1) C 4 - C 5 1.78 1.87 0.052 14. BD ( 1) C 5 - N 8 /114. BD*( 1) C 5 - C 6 1.78 1.87 0.052 15. BD ( 1) C 6 - H 7 / 26. RY*( 1) C 1 1.76 2.17 0.055 15. BD ( 1) C 6 - H 7 / 66. RY*( 1) C 5 2.01 2.07 0.058 15. BD ( 1) C 6 - H 7 /103. BD*( 1) C 1 - C 2 4.26 1.56 0.073 15. BD ( 1) C 6 - H 7 /105. BD*( 1) C 1 - C 6 1.50 1.57 0.043 15. BD ( 1) C 6 - H 7 /112. BD*( 1) C 4 - C 5 5.04 1.55 0.079 15. BD ( 1) C 6 - H 7 /114. BD*( 1) C 5 - C 6 1.17 1.55 0.038 15. BD ( 1) C 6 - H 7 /116. BD*( 1) C 5 - N 8 0.51 1.41 0.024 16. BD ( 1) N 8 - H 9 / 67. RY*( 2) C 5 0.99 2.02 0.040 16. BD ( 1) N 8 - H 9 /114. BD*( 1) C 5 - C 6 5.09 1.68 0.083 16. BD ( 1) N 8 - H 9 /115. BD*( 2) C 5 - C 6 0.89 1.02 0.030 17. BD ( 1) N 8 - H 10 / 67. RY*( 2) C 5 1.00 2.02 0.040 17. BD ( 1) N 8 - H 10 /112. BD*( 1) C 4 - C 5 5.10 1.68 0.083 17. BD ( 1) N 8 - H 10 /115. BD*( 2) C 5 - C 6 0.77 1.02 0.028 18. CR ( 1) C 1 / 37. RY*( 2) C 2 1.82 11.97 0.132 18. CR ( 1) C 1 / 77. RY*( 2) C 6 1.35 12.03 0.114 18. CR ( 1) C 1 / 80. RY*( 5) C 6 0.64 12.51 0.080 18. CR ( 1) C 1 /107. BD*( 1) C 2 - C 3 0.78 11.95 0.087 18. CR ( 1) C 1 /108. BD*( 1) C 2 - H 13 0.79 11.84 0.086 18. CR ( 1) C 1 /114. BD*( 1) C 5 - C 6 0.92 11.93 0.094 18. CR ( 1) C 1 /117. BD*( 1) C 6 - H 7 0.80 11.82 0.087 19. CR ( 1) C 2 / 27. RY*( 2) C 1 1.76 11.96 0.129 19. CR ( 1) C 2 / 47. RY*( 2) C 3 1.76 11.96 0.129 19. CR ( 1) C 2 /105. BD*( 1) C 1 - C 6 0.85 11.94 0.090 19. CR ( 1) C 2 /106. BD*( 1) C 1 - H 14 0.78 11.82 0.086 19. CR ( 1) C 2 /109. BD*( 1) C 3 - C 4 0.85 11.94 0.090 19. CR ( 1) C 2 /111. BD*( 1) C 3 - H 12 0.78 11.82 0.086 20. CR ( 1) C 3 / 37. RY*( 2) C 2 1.82 11.97 0.132 20. CR ( 1) C 3 / 57. RY*( 2) C 4 1.35 12.03 0.114 20. CR ( 1) C 3 / 60. RY*( 5) C 4 0.64 12.51 0.080 20. CR ( 1) C 3 /103. BD*( 1) C 1 - C 2 0.78 11.95 0.087 20. CR ( 1) C 3 /108. BD*( 1) C 2 - H 13 0.79 11.84 0.086 20. CR ( 1) C 3 /112. BD*( 1) C 4 - C 5 0.92 11.93 0.094 20. CR ( 1) C 3 /113. BD*( 1) C 4 - H 11 0.80 11.82 0.087 21. CR ( 1) C 4 / 47. RY*( 2) C 3 2.03 11.96 0.139 21. CR ( 1) C 4 / 66. RY*( 1) C 5 0.64 12.44 0.080 21. CR ( 1) C 4 / 67. RY*( 2) C 5 2.07 12.26 0.142 21. CR ( 1) C 4 /107. BD*( 1) C 2 - C 3 0.86 11.94 0.091 21. CR ( 1) C 4 /111. BD*( 1) C 3 - H 12 0.72 11.83 0.082 21. CR ( 1) C 4 /114. BD*( 1) C 5 - C 6 1.05 11.92 0.100 21. CR ( 1) C 4 /116. BD*( 1) C 5 - N 8 0.96 11.78 0.095 22. CR ( 1) C 5 / 57. RY*( 2) C 4 1.76 12.07 0.130 22. CR ( 1) C 5 / 77. RY*( 2) C 6 1.76 12.07 0.130 22. CR ( 1) C 5 / 89. RY*( 3) N 8 0.64 12.39 0.080 22. CR ( 1) C 5 /105. BD*( 1) C 1 - C 6 0.73 12.00 0.084 22. CR ( 1) C 5 /109. BD*( 1) C 3 - C 4 0.73 12.00 0.084 22. CR ( 1) C 5 /112. BD*( 1) C 4 - C 5 0.65 11.98 0.079 22. CR ( 1) C 5 /113. BD*( 1) C 4 - H 11 0.73 11.87 0.083 22. CR ( 1) C 5 /114. BD*( 1) C 5 - C 6 0.65 11.98 0.079 22. CR ( 1) C 5 /117. BD*( 1) C 6 - H 7 0.73 11.87 0.083 23. CR ( 1) C 6 / 27. RY*( 2) C 1 2.03 11.96 0.139 23. CR ( 1) C 6 / 66. RY*( 1) C 5 0.63 12.44 0.079 23. CR ( 1) C 6 / 67. RY*( 2) C 5 2.08 12.26 0.143 23. CR ( 1) C 6 /103. BD*( 1) C 1 - C 2 0.86 11.94 0.091 23. CR ( 1) C 6 /106. BD*( 1) C 1 - H 14 0.72 11.83 0.082 23. CR ( 1) C 6 /112. BD*( 1) C 4 - C 5 1.05 11.92 0.100 23. CR ( 1) C 6 /116. BD*( 1) C 5 - N 8 0.96 11.78 0.095 24. CR ( 1) N 8 / 66. RY*( 1) C 5 2.22 16.78 0.172 24. CR ( 1) N 8 / 72. RY*( 7) C 5 0.81 16.80 0.104 24. CR ( 1) N 8 /112. BD*( 1) C 4 - C 5 0.69 16.26 0.095 24. CR ( 1) N 8 /114. BD*( 1) C 5 - C 6 0.69 16.26 0.095 25. LP ( 1) N 8 / 68. RY*( 3) C 5 2.85 2.41 0.076 25. LP ( 1) N 8 /115. BD*( 2) C 5 - C 6 31.50 0.64 0.137 104. BD*( 2) C 1 - C 2 / 28. RY*( 3) C 1 0.59 2.06 0.074 104. BD*( 2) C 1 - C 2 / 29. RY*( 4) C 1 4.08 0.73 0.116 104. BD*( 2) C 1 - C 2 / 38. RY*( 3) C 2 4.50 0.76 0.124 104. BD*( 2) C 1 - C 2 / 49. RY*( 4) C 3 0.63 0.74 0.046 104. BD*( 2) C 1 - C 2 / 78. RY*( 3) C 6 0.60 0.69 0.043 110. BD*( 2) C 3 - C 4 / 48. RY*( 3) C 3 0.70 2.06 0.081 110. BD*( 2) C 3 - C 4 / 49. RY*( 4) C 3 3.84 0.74 0.114 110. BD*( 2) C 3 - C 4 / 58. RY*( 3) C 4 3.84 0.96 0.130 115. BD*( 2) C 5 - C 6 / 29. RY*( 4) C 1 0.63 0.73 0.044 115. BD*( 2) C 5 - C 6 / 59. RY*( 4) C 4 0.60 1.80 0.068 115. BD*( 2) C 5 - C 6 / 69. RY*( 4) C 5 1.07 1.89 0.093 115. BD*( 2) C 5 - C 6 / 72. RY*( 7) C 5 0.87 1.21 0.067 115. BD*( 2) C 5 - C 6 / 78. RY*( 3) C 6 4.51 0.70 0.116 115. BD*( 2) C 5 - C 6 / 87. RY*( 1) N 8 1.03 0.89 0.063 115. BD*( 2) C 5 - C 6 /119. BD*( 1) N 8 - H 10 0.51 0.56 0.035 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H7N) 1. BD ( 1) C 1 - C 2 1.98147 -0.90032 105(g),107(g),117(v),111(v) 77(v),47(v),108(g),106(g) 46(v),76(v) 2. BD ( 2) C 1 - C 2 1.67529 -0.29240 110(v),115(v),49(v),78(v) 48(v),79(v) 3. BD ( 1) C 1 - C 6 1.97997 -0.90446 116(v),114(g),103(g),108(v) 67(v),37(v),117(g),106(g) 36(v),66(v) 4. BD ( 1) C 1 - H 14 1.98421 -0.69222 114(v),107(v),36(v),76(v) 105(g),103(g) 5. BD ( 1) C 2 - C 3 1.98146 -0.90032 109(g),103(g),113(v),106(v) 57(v),27(v),108(g),111(g) 26(v),56(v) 6. BD ( 1) C 2 - H 13 1.98458 -0.68667 105(v),109(v),26(v),46(v) 103(g),107(g) 7. BD ( 1) C 3 - C 4 1.97997 -0.90447 116(v),112(g),107(g),108(v) 67(v),37(v),113(g),111(g) 36(v),66(v) 8. BD ( 2) C 3 - C 4 1.70044 -0.30047 115(v),104(v),38(v),70(v) 39(v),72(v),59(g) 9. BD ( 1) C 3 - H 12 1.98421 -0.69222 112(v),103(v),36(v),56(v) 109(g),107(g) 10. BD ( 1) C 4 - C 5 1.97643 -0.90763 114(g),109(g),117(v),111(v) 47(v),119(v),46(v),116(g) 113(g),76(v),88(v),77(v) 11. BD ( 1) C 4 - H 11 1.98338 -0.68970 114(v),107(v),66(v),46(v) 109(g),112(g),116(v) 12. BD ( 1) C 5 - C 6 1.97644 -0.90764 112(g),105(g),113(v),106(v) 27(v),118(v),26(v),116(g) 117(g),56(v),88(v),57(v) 13. BD ( 2) C 5 - C 6 1.63817 -0.29150 104(v),110(v),29(v),87(v) 59(v),118(v),28(v),58(v) 14. BD ( 1) C 5 - N 8 1.99284 -1.00808 114(g),112(g),105(v),109(v) 56(v),76(v) 15. BD ( 1) C 6 - H 7 1.98337 -0.68970 112(v),103(v),66(v),26(v) 105(g),114(g),116(v) 16. BD ( 1) N 8 - H 9 1.98994 -0.82553 114(v),115(v),67(v) 17. BD ( 1) N 8 - H 10 1.98994 -0.82553 112(v),67(v),115(v) 18. CR ( 1) C 1 1.99910 -11.07507 37(v),77(v),114(v),117(v) 108(v),107(v),80(v) 19. CR ( 1) C 2 1.99908 -11.06183 27(v),47(v),105(v),109(v) 106(v),111(v) 20. CR ( 1) C 3 1.99910 -11.07507 37(v),57(v),112(v),113(v) 108(v),103(v),60(v) 21. CR ( 1) C 4 1.99901 -11.06401 67(v),47(v),114(v),116(v) 107(v),111(v),66(v) 22. CR ( 1) C 5 1.99895 -11.11779 57(v),77(v),105(v),109(v) 113(v),117(v),112(g),114(g) 89(v) 23. CR ( 1) C 6 1.99901 -11.06401 67(v),27(v),112(v),116(v) 103(v),106(v),66(v) 24. CR ( 1) N 8 1.99953 -15.39737 66(v),72(v),114(v),112(v) 25. LP ( 1) N 8 1.90686 -0.45340 115(v),68(v) 26. RY*( 1) C 1 0.00613 1.48177 27. RY*( 2) C 1 0.00370 0.90006 28. RY*( 3) C 1 0.00116 2.25407 29. RY*( 4) C 1 0.00051 0.92225 30. RY*( 5) C 1 0.00022 1.44169 31. RY*( 6) C 1 0.00011 2.71737 32. RY*( 7) C 1 0.00001 2.46128 33. RY*( 8) C 1 0.00001 4.37383 34. RY*( 9) C 1 0.00001 2.71103 35. RY*( 10) C 1 0.00000 2.07959 36. RY*( 1) C 2 0.00586 1.48600 37. RY*( 2) C 2 0.00341 0.89698 38. RY*( 3) C 2 0.00095 0.94989 39. RY*( 4) C 2 0.00069 2.21291 40. RY*( 5) C 2 0.00017 1.55298 41. RY*( 6) C 2 0.00011 2.73050 42. RY*( 7) C 2 0.00001 4.31851 43. RY*( 8) C 2 0.00002 2.51190 44. RY*( 9) C 2 0.00000 2.07451 45. RY*( 10) C 2 0.00000 2.67269 46. RY*( 1) C 3 0.00613 1.48178 47. RY*( 2) C 3 0.00370 0.90006 48. RY*( 3) C 3 0.00116 2.24681 49. RY*( 4) C 3 0.00050 0.92922 50. RY*( 5) C 3 0.00022 1.44170 51. RY*( 6) C 3 0.00011 2.71737 52. RY*( 7) C 3 0.00001 2.46128 53. RY*( 8) C 3 0.00001 4.37370 54. RY*( 9) C 3 0.00001 2.71124 55. RY*( 10) C 3 0.00000 2.07969 56. RY*( 1) C 4 0.00549 1.46876 57. RY*( 2) C 4 0.00359 0.95223 58. RY*( 3) C 4 0.00083 1.14807 59. RY*( 4) C 4 0.00064 1.99006 60. RY*( 5) C 4 0.00022 1.43568 61. RY*( 6) C 4 0.00008 2.67902 62. RY*( 7) C 4 0.00002 2.09506 63. RY*( 8) C 4 0.00001 4.45481 64. RY*( 9) C 4 0.00002 2.51078 65. RY*( 10) C 4 0.00001 2.76717 66. RY*( 1) C 5 0.00600 1.37824 67. RY*( 2) C 5 0.00510 1.19742 68. RY*( 3) C 5 0.00242 1.95830 69. RY*( 4) C 5 0.00105 2.07638 70. RY*( 5) C 5 0.00093 1.53085 71. RY*( 6) C 5 0.00036 2.72776 72. RY*( 7) C 5 0.00027 1.39791 73. RY*( 8) C 5 0.00011 2.52378 74. RY*( 9) C 5 0.00003 4.16730 75. RY*( 10) C 5 0.00001 2.66879 76. RY*( 1) C 6 0.00549 1.46884 77. RY*( 2) C 6 0.00359 0.95201 78. RY*( 3) C 6 0.00080 0.88703 79. RY*( 4) C 6 0.00067 2.25146 80. RY*( 5) C 6 0.00022 1.43491 81. RY*( 6) C 6 0.00008 2.67901 82. RY*( 7) C 6 0.00002 2.09560 83. RY*( 8) C 6 0.00001 4.45516 84. RY*( 9) C 6 0.00002 2.51072 85. RY*( 10) C 6 0.00001 2.76699 86. RY*( 1) H 7 0.00061 0.73212 87. RY*( 1) N 8 0.00252 1.08585 88. RY*( 2) N 8 0.00238 1.32886 89. RY*( 3) N 8 0.00016 1.27054 90. RY*( 4) N 8 0.00004 1.90209 91. RY*( 5) N 8 0.00000 4.04120 92. RY*( 6) N 8 0.00000 2.12581 93. RY*( 7) N 8 0.00001 2.46632 94. RY*( 8) N 8 0.00001 2.43322 95. RY*( 9) N 8 0.00001 2.62191 96. RY*( 10) N 8 0.00000 2.20219 97. RY*( 1) H 9 0.00099 0.75614 98. RY*( 1) H 10 0.00099 0.75614 99. RY*( 1) H 11 0.00061 0.73212 100. RY*( 1) H 12 0.00049 0.72057 101. RY*( 1) H 13 0.00045 0.72549 102. RY*( 1) H 14 0.00049 0.72057 103. BD*( 1) C 1 - C 2 0.01399 0.87479 104. BD*( 2) C 1 - C 2 0.35045 0.19212 115(v),110(v),38(g),29(g) 49(v),78(v),28(g) 105. BD*( 1) C 1 - C 6 0.01248 0.87743 106. BD*( 1) C 1 - H 14 0.00949 0.76112 107. BD*( 1) C 2 - C 3 0.01399 0.87479 108. BD*( 1) C 2 - H 13 0.00994 0.76576 109. BD*( 1) C 3 - C 4 0.01248 0.87743 110. BD*( 2) C 3 - C 4 0.34637 0.19047 115(v),104(v),49(g),58(g) 48(g) 111. BD*( 1) C 3 - H 12 0.00949 0.76112 112. BD*( 1) C 4 - C 5 0.02031 0.85909 113. BD*( 1) C 4 - H 11 0.00992 0.74826 114. BD*( 1) C 5 - C 6 0.02033 0.85907 115. BD*( 2) C 5 - C 6 0.37081 0.19107 110(v),104(v),78(g),69(g) 87(v),72(g),29(v),59(v) 116. BD*( 1) C 5 - N 8 0.01427 0.71972 117. BD*( 1) C 6 - H 7 0.00992 0.74826 118. BD*( 1) N 8 - H 9 0.00512 0.74625 119. BD*( 1) N 8 - H 10 0.00512 0.74625 ------------------------------- Total Lewis 48.68270 ( 97.3654%) Valence non-Lewis 1.23449 ( 2.4690%) Rydberg non-Lewis 0.08282 ( 0.1656%) ------------------------------- Total unit 1 50.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-6\SP\RMP2-FC\6-31G(d)\C6H7N1\ZDANOVSKAIA\21-Mar-201 9\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\ Aniline\\0,1\C\C,1,1.396269488\C,2,1.396269488,1,119.1324818\C,3,1.394 129991,2,120.5701485,1,0.43289883,0\C,4,1.402216379,3,120.4334698,2,-0 .92617389,0\C,1,1.394129991,2,120.5701485,3,-0.43289883,0\H,6,1.088956 512,1,120.0758042,2,-179.6981512,0\N,5,1.406997945,6,120.4906206,1,-17 6.6099717,0\H,8,1.015195981,5,113.0542126,6,-155.1330665,0\H,8,1.01519 5981,5,113.0542126,6,-29.72572132,0\H,4,1.088956512,5,119.4878103,6,-1 79.2309925,0\H,3,1.087680172,4,119.322517,5,179.5674657,0\H,2,1.086643 016,1,120.4330087,6,-179.9891731,0\H,1,1.087680172,2,120.1054892,3,-17 9.9353941,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-285.7289097\MP2=- 286.6502507\RMSD=8.376e-09\PG=CS [SG(C2H1N1),X(C4H6)]\\@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 19:29:46 2019.