Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/360616/Gau-31084.inp" -scrdir="/scratch/webmo-13362/360616/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31085. 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 8-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/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=2,16=1,24=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; ---------------------------- C7H7ON anti 2-acetylpyridine ---------------------------- 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 N 3 B7 4 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 6 B9 5 A8 4 D7 0 H 5 B10 4 A9 3 D8 0 H 4 B11 3 A10 8 D9 0 O 2 B12 1 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.51284 B2 1.50862 B3 1.40002 B4 1.39186 B5 1.39503 B6 1.3975 B7 1.34357 B8 1.08878 B9 1.08597 B10 1.08667 B11 1.08433 B12 1.22066 B13 1.09155 B14 1.09533 B15 1.09533 A1 117.71227 A2 119.31568 A3 118.5007 A4 118.66313 A5 118.52295 A6 123.25458 A7 120.39398 A8 121.27326 A9 120.63343 A10 119.00421 A11 122.3221 A12 109.02126 A13 110.51219 A14 110.51219 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 -58.60925 D13 58.60925 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 1.512837 3 6 0 1.335569 0.000000 2.214392 4 6 0 1.374744 0.000000 3.613868 5 6 0 2.616031 0.000000 4.243535 6 6 0 3.766542 0.000000 3.454596 7 6 0 3.622487 0.000000 2.064545 8 7 0 2.438061 0.000000 1.446484 9 1 0 4.499846 0.000000 1.419810 10 1 0 4.756398 0.000000 3.901266 11 1 0 2.686840 0.000000 5.327891 12 1 0 0.441485 0.000000 4.165962 13 8 0 -1.031522 0.000000 2.165495 14 1 0 -1.031952 0.000000 -0.355758 15 1 0 0.534353 0.875728 -0.383810 16 1 0 0.534353 -0.875728 -0.383810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512837 0.000000 3 C 2.585977 1.508617 0.000000 4 C 3.866518 2.510827 1.400024 0.000000 5 C 4.985099 3.781578 2.399377 1.391861 0.000000 6 C 5.110878 4.237602 2.729054 2.397096 1.395027 7 C 4.169503 3.664259 2.291821 2.729973 2.400198 8 N 2.834865 2.438964 1.343566 2.414166 2.802707 9 H 4.718525 4.500808 3.262515 3.818397 3.394434 10 H 6.151683 5.322397 3.814133 3.393845 2.167560 11 H 5.967037 4.666235 3.394085 2.158582 1.086665 12 H 4.189290 2.689607 2.146629 1.084334 2.175929 13 O 2.398626 1.220655 2.367596 2.808540 4.197963 14 H 1.091553 2.134613 3.494399 4.642209 5.870373 15 H 1.095328 2.156317 2.856484 4.177868 5.149040 16 H 1.095328 2.156317 2.856484 4.177868 5.149040 6 7 8 9 10 6 C 0.000000 7 C 1.397496 0.000000 8 N 2.407774 1.335988 0.000000 9 H 2.162889 1.088780 2.061958 0.000000 10 H 1.085969 2.158541 3.376484 2.494683 0.000000 11 H 2.162173 3.394829 3.889372 4.308142 2.513628 12 H 3.400301 3.812444 3.373704 4.900168 4.323024 13 O 4.968219 4.655103 3.543301 5.581404 6.042592 14 H 6.127344 5.246109 3.910123 5.809770 7.185210 15 H 5.093850 4.037068 2.782262 4.443544 6.079017 16 H 5.093850 4.037068 2.782262 4.443544 6.079017 11 12 13 14 15 11 H 0.000000 12 H 2.528181 0.000000 13 O 4.881287 2.484274 0.000000 14 H 6.792148 4.755730 2.521253 0.000000 15 H 6.166331 4.634216 3.117342 1.794713 0.000000 16 H 6.166331 4.634216 3.117342 1.794713 1.751456 16 16 H 0.000000 Stoichiometry C7H7NO Framework group CS[SG(C7H5NO),X(H2)] Deg. of freedom 28 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 1.960087 1.877800 0.000000 2 6 0 0.468520 1.625008 0.000000 3 6 0 0.000000 0.190988 0.000000 4 6 0 -1.373254 -0.081485 0.000000 5 6 0 -1.786652 -1.410537 0.000000 6 6 0 -0.816557 -2.413042 0.000000 7 6 0 0.529879 -2.038737 0.000000 8 7 0 0.941335 -0.767687 0.000000 9 1 0 1.312154 -2.796027 0.000000 10 1 0 -1.091544 -3.463618 0.000000 11 1 0 -2.843930 -1.661544 0.000000 12 1 0 -2.073532 0.746398 0.000000 13 8 0 -0.347327 2.532969 0.000000 14 1 0 2.138406 2.954689 0.000000 15 1 0 2.427790 1.415094 0.875728 16 1 0 2.427790 1.415094 -0.875728 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7348019 1.2628923 0.9492461 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 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 **** 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 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+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 **** 15 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 **** 16 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 111 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.2527594401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 15 SFac= 1.14D+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= 149 RedAO= T EigKep= 1.12D-03 NBF= 111 38 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 111 38 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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') (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") (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(RB3LYP) = -400.934700279 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0095 ********************************************************************** 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") (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") (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 -- -19.13908 -14.34390 -10.27566 -10.23499 -10.23399 Alpha occ. eigenvalues -- -10.21980 -10.21417 -10.20877 -10.18072 -1.03809 Alpha occ. eigenvalues -- -0.95321 -0.81500 -0.78170 -0.73460 -0.65188 Alpha occ. eigenvalues -- -0.63866 -0.56426 -0.51340 -0.49496 -0.46878 Alpha occ. eigenvalues -- -0.45033 -0.44228 -0.42630 -0.41170 -0.40160 Alpha occ. eigenvalues -- -0.39148 -0.37267 -0.35500 -0.29821 -0.27715 Alpha occ. eigenvalues -- -0.27034 -0.24459 Alpha virt. eigenvalues -- -0.06433 -0.02924 0.03381 0.09122 0.12920 Alpha virt. eigenvalues -- 0.13760 0.14713 0.16029 0.16561 0.17578 Alpha virt. eigenvalues -- 0.18726 0.22619 0.23516 0.28373 0.30224 Alpha virt. eigenvalues -- 0.30918 0.33503 0.36126 0.44279 0.47105 Alpha virt. eigenvalues -- 0.50452 0.51327 0.53769 0.56695 0.57507 Alpha virt. eigenvalues -- 0.57885 0.58255 0.59274 0.59566 0.61692 Alpha virt. eigenvalues -- 0.63465 0.64965 0.65492 0.68697 0.70034 Alpha virt. eigenvalues -- 0.72881 0.74179 0.80927 0.81463 0.82582 Alpha virt. eigenvalues -- 0.82888 0.85871 0.87746 0.89037 0.91024 Alpha virt. eigenvalues -- 0.91308 0.91522 0.95057 0.97152 0.98747 Alpha virt. eigenvalues -- 1.02350 1.03277 1.06179 1.08385 1.15580 Alpha virt. eigenvalues -- 1.21833 1.22795 1.23636 1.28738 1.31643 Alpha virt. eigenvalues -- 1.42027 1.42223 1.42332 1.45758 1.46495 Alpha virt. eigenvalues -- 1.47974 1.50476 1.55587 1.64026 1.66802 Alpha virt. eigenvalues -- 1.70089 1.75741 1.78593 1.82029 1.83656 Alpha virt. eigenvalues -- 1.86790 1.89183 1.91187 1.93787 1.99195 Alpha virt. eigenvalues -- 2.04080 2.05651 2.08927 2.14881 2.15299 Alpha virt. eigenvalues -- 2.17976 2.18614 2.24646 2.27114 2.28813 Alpha virt. eigenvalues -- 2.29952 2.31796 2.38635 2.45499 2.49692 Alpha virt. eigenvalues -- 2.58559 2.59032 2.60247 2.65425 2.69799 Alpha virt. eigenvalues -- 2.70008 2.72131 2.79801 2.85805 2.96741 Alpha virt. eigenvalues -- 2.98860 3.18526 3.39136 3.94792 4.04792 Alpha virt. eigenvalues -- 4.10259 4.17786 4.21769 4.26454 4.34466 Alpha virt. eigenvalues -- 4.48266 4.62658 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13908 -14.34390 -10.27566 -10.23499 -10.23399 1 1 C 1S 0.00001 0.00002 0.00115 0.00002 -0.00007 2 2S 0.00010 0.00009 -0.00020 0.00001 -0.00017 3 2PX 0.00005 0.00000 0.00015 0.00000 -0.00004 4 2PY 0.00002 -0.00009 -0.00007 -0.00008 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00156 -0.00033 0.00575 0.00023 0.00198 7 3PX 0.00052 0.00026 -0.00253 -0.00011 -0.00090 8 3PY 0.00085 0.00051 -0.00127 0.00044 -0.00005 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00002 -0.00001 -0.00048 0.00001 0.00005 11 4YY 0.00000 0.00004 -0.00016 0.00005 -0.00001 12 4ZZ -0.00002 0.00001 -0.00003 -0.00001 -0.00004 13 4XY -0.00004 -0.00001 0.00011 -0.00002 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00004 -0.00001 0.99297 -0.00002 -0.00306 17 2S 0.00033 -0.00001 0.04910 -0.00012 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-0.00594 140 4ZZ 0.00000 0.00000 -0.00002 -0.00047 -0.00315 141 4XY 0.00000 0.00000 0.00008 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 145 2S 0.00000 0.00000 -0.00002 -0.00001 0.00009 146 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 147 2S 0.00000 0.00000 -0.00003 0.00000 0.00004 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 0.00000 -0.00003 0.00000 0.00004 131 132 133 134 135 131 2PX 0.73383 132 2PY 0.00000 0.70874 133 2PZ 0.00000 0.00000 0.54849 134 3S 0.00000 0.00000 0.00000 0.73435 135 3PX 0.22638 0.00000 0.00000 0.00000 0.28319 136 3PY 0.00000 0.22033 0.00000 0.00000 0.00000 137 3PZ 0.00000 0.00000 0.17853 0.00000 0.00000 138 4XX 0.00000 0.00000 0.00000 -0.01251 0.00000 139 4YY 0.00000 0.00000 0.00000 -0.01135 0.00000 140 4ZZ 0.00000 0.00000 0.00000 -0.00358 0.00000 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S -0.00001 0.00000 0.00000 -0.00010 -0.00066 145 2S 0.00043 0.00029 0.00000 0.00077 0.00283 146 15 H 1S 0.00000 0.00000 0.00000 0.00001 0.00007 147 2S 0.00028 -0.00002 -0.00011 0.00017 0.00219 148 16 H 1S 0.00000 0.00000 0.00000 0.00001 0.00007 149 2S 0.00028 -0.00002 -0.00011 0.00017 0.00219 136 137 138 139 140 136 3PY 0.27826 137 3PZ 0.00000 0.23213 138 4XX 0.00000 0.00000 0.00198 139 4YY 0.00000 0.00000 -0.00014 0.00213 140 4ZZ 0.00000 0.00000 0.00008 -0.00003 0.00032 141 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 14 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 145 2S 0.00137 0.00000 -0.00002 -0.00005 -0.00001 146 15 H 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 147 2S -0.00027 -0.00089 0.00001 0.00000 0.00000 148 16 H 1S 0.00000 -0.00004 0.00000 0.00000 0.00000 149 2S -0.00027 -0.00089 0.00001 0.00000 0.00000 141 142 143 144 145 141 4XY 0.00130 142 4XZ 0.00000 0.00091 143 4YZ 0.00000 0.00000 0.00124 144 14 H 1S 0.00000 0.00000 0.00000 0.21056 145 2S 0.00002 0.00000 0.00000 0.09939 0.13153 146 15 H 1S 0.00000 0.00000 0.00000 -0.00041 -0.00544 147 2S 0.00001 -0.00001 -0.00001 -0.00549 -0.01150 148 16 H 1S 0.00000 0.00000 0.00000 -0.00041 -0.00544 149 2S 0.00001 -0.00001 -0.00001 -0.00549 -0.01150 146 147 148 149 146 15 H 1S 0.20899 147 2S 0.09817 0.12118 148 16 H 1S -0.00029 -0.00527 0.20899 149 2S -0.00527 -0.01355 0.09817 0.12118 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.67961 3 2PX 0.69883 4 2PY 0.73563 5 2PZ 0.71873 6 3S 0.63915 7 3PX 0.30451 8 3PY 0.34919 9 3PZ 0.37413 10 4XX -0.00137 11 4YY 0.00771 12 4ZZ 0.00579 13 4XY 0.00430 14 4XZ 0.00570 15 4YZ 0.00533 16 2 C 1S 1.99223 17 2S 0.73338 18 2PX 0.75174 19 2PY 0.73735 20 2PZ 0.46037 21 3S 0.41744 22 3PX 0.06308 23 3PY 0.10235 24 3PZ 0.28253 25 4XX 0.01182 26 4YY 0.01421 27 4ZZ -0.02655 28 4XY 0.02336 29 4XZ 0.01005 30 4YZ 0.01033 31 3 C 1S 1.99189 32 2S 0.72093 33 2PX 0.75377 34 2PY 0.73648 35 2PZ 0.56990 36 3S 0.41892 37 3PX 0.07939 38 3PY 0.09793 39 3PZ 0.38670 40 4XX 0.00634 41 4YY 0.00714 42 4ZZ -0.02402 43 4XY 0.01830 44 4XZ 0.00756 45 4YZ 0.00517 46 4 C 1S 1.99191 47 2S 0.71326 48 2PX 0.76510 49 2PY 0.77144 50 2PZ 0.54587 51 3S 0.52906 52 3PX 0.23248 53 3PY 0.18398 54 3PZ 0.40304 55 4XX 0.00461 56 4YY 0.00795 57 4ZZ -0.02403 58 4XY 0.01338 59 4XZ 0.00366 60 4YZ 0.00382 61 5 C 1S 1.99190 62 2S 0.71567 63 2PX 0.76068 64 2PY 0.76851 65 2PZ 0.54069 66 3S 0.51503 67 3PX 0.22220 68 3PY 0.17323 69 3PZ 0.40590 70 4XX 0.01378 71 4YY 0.00057 72 4ZZ -0.02433 73 4XY 0.01192 74 4XZ 0.00245 75 4YZ 0.00565 76 6 C 1S 1.99190 77 2S 0.71261 78 2PX 0.76432 79 2PY 0.75791 80 2PZ 0.55679 81 3S 0.52515 82 3PX 0.16188 83 3PY 0.23348 84 3PZ 0.42133 85 4XX 0.00083 86 4YY 0.01401 87 4ZZ -0.02418 88 4XY 0.01115 89 4XZ 0.00492 90 4YZ 0.00247 91 7 C 1S 1.99175 92 2S 0.72005 93 2PX 0.76678 94 2PY 0.73378 95 2PZ 0.55273 96 3S 0.44110 97 3PX 0.19907 98 3PY 0.14134 99 3PZ 0.38883 100 4XX 0.00584 101 4YY 0.00962 102 4ZZ -0.02546 103 4XY 0.02427 104 4XZ 0.00448 105 4YZ 0.00660 106 8 N 1S 1.99224 107 2S 0.80474 108 2PX 0.97023 109 2PY 0.79525 110 2PZ 0.65024 111 3S 1.02246 112 3PX 0.54321 113 3PY 0.24322 114 3PZ 0.46466 115 4XX -0.01939 116 4YY -0.00003 117 4ZZ -0.01881 118 4XY 0.01434 119 4XZ 0.00601 120 4YZ 0.00668 121 9 H 1S 0.53477 122 2S 0.31788 123 10 H 1S 0.53072 124 2S 0.32261 125 11 H 1S 0.53132 126 2S 0.31700 127 12 H 1S 0.52490 128 2S 0.30250 129 13 O 1S 1.99245 130 2S 0.90956 131 2PX 1.04836 132 2PY 1.02480 133 2PZ 0.79075 134 3S 1.03994 135 3PX 0.56273 136 3PY 0.55478 137 3PZ 0.53013 138 4XX -0.00886 139 4YY -0.00707 140 4ZZ -0.00827 141 4XY 0.00841 142 4XZ 0.00459 143 4YZ 0.00606 144 14 H 1S 0.52350 145 2S 0.30701 146 15 H 1S 0.51856 147 2S 0.30161 148 16 H 1S 0.51856 149 2S 0.30161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341511 0.313792 -0.113660 0.012698 -0.000101 0.000035 2 C 0.313792 4.574372 0.277322 -0.060449 0.005482 -0.000127 3 C -0.113660 0.277322 4.989972 0.431606 -0.022215 -0.039985 4 C 0.012698 -0.060449 0.431606 5.096699 0.487280 -0.022555 5 C -0.000101 0.005482 -0.022215 0.487280 4.883111 0.528941 6 C 0.000035 -0.000127 -0.039985 -0.022555 0.528941 4.953280 7 C -0.000534 0.003987 -0.050990 -0.044104 -0.029437 0.495416 8 N 0.001518 -0.062377 0.419949 -0.075125 -0.036525 -0.030368 9 H -0.000014 -0.000056 0.004634 0.000347 0.003864 -0.064585 10 H -0.000001 0.000016 0.000460 0.004552 -0.041214 0.354221 11 H 0.000002 -0.000106 0.003613 -0.041650 0.365894 -0.044437 12 H 0.000593 -0.005408 -0.038696 0.352321 -0.042329 0.004766 13 O -0.088220 0.593261 -0.093948 0.004527 0.001092 -0.000022 14 H 0.345990 -0.022023 0.005979 -0.000108 0.000001 0.000001 15 H 0.352768 -0.016993 0.001189 -0.000252 0.000003 0.000002 16 H 0.352768 -0.016993 0.001189 -0.000252 0.000003 0.000002 7 8 9 10 11 12 1 C -0.000534 0.001518 -0.000014 -0.000001 0.000002 0.000593 2 C 0.003987 -0.062377 -0.000056 0.000016 -0.000106 -0.005408 3 C -0.050990 0.419949 0.004634 0.000460 0.003613 -0.038696 4 C -0.044104 -0.075125 0.000347 0.004552 -0.041650 0.352321 5 C -0.029437 -0.036525 0.003864 -0.041214 0.365894 -0.042329 6 C 0.495416 -0.030368 -0.064585 0.354221 -0.044437 0.004766 7 C 4.773112 0.465803 0.378456 -0.035851 0.004749 0.000066 8 N 0.465803 6.827963 -0.053574 0.004506 -0.000062 0.004948 9 H 0.378456 -0.053574 0.585824 -0.002089 -0.000159 0.000025 10 H -0.035851 0.004506 -0.002089 0.574134 -0.005311 -0.000102 11 H 0.004749 -0.000062 -0.000159 -0.005311 0.570475 -0.004691 12 H 0.000066 0.004948 0.000025 -0.000102 -0.004691 0.540775 13 O -0.000078 0.002582 0.000001 0.000000 0.000003 0.015206 14 H 0.000007 0.000523 -0.000001 0.000000 0.000000 -0.000019 15 H 0.000098 0.002648 -0.000012 0.000000 0.000000 -0.000028 16 H 0.000098 0.002648 -0.000012 0.000000 0.000000 -0.000028 13 14 15 16 1 C -0.088220 0.345990 0.352768 0.352768 2 C 0.593261 -0.022023 -0.016993 -0.016993 3 C -0.093948 0.005979 0.001189 0.001189 4 C 0.004527 -0.000108 -0.000252 -0.000252 5 C 0.001092 0.000001 0.000003 0.000003 6 C -0.000022 0.000001 0.000002 0.000002 7 C -0.000078 0.000007 0.000098 0.000098 8 N 0.002582 0.000523 0.002648 0.002648 9 H 0.000001 -0.000001 -0.000012 -0.000012 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000003 0.000000 0.000000 0.000000 12 H 0.015206 -0.000019 -0.000028 -0.000028 13 O 8.006133 0.004956 0.001439 0.001439 14 H 0.004956 0.540873 -0.022832 -0.022832 15 H 0.001439 -0.022832 0.526517 -0.024376 16 H 0.001439 -0.022832 -0.024376 0.526517 Mulliken charges: 1 1 C -0.519144 2 C 0.416300 3 C 0.223582 4 C -0.145535 5 C -0.103851 6 C -0.134584 7 C 0.039203 8 N -0.475056 9 H 0.147353 10 H 0.146677 11 H 0.151679 12 H 0.172601 13 O -0.448369 14 H 0.169486 15 H 0.179830 16 H 0.179830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010002 2 C 0.416300 3 C 0.223582 4 C 0.027066 5 C 0.047828 6 C 0.012093 7 C 0.186555 8 N -0.475056 13 O -0.448369 Electronic spatial extent (au): = 1188.6711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4619 Y= -3.0271 Z= 0.0000 Tot= 3.0621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.3502 YY= -51.9933 ZZ= -52.3610 XY= 5.2197 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2180 YY= -1.4251 ZZ= -1.7929 XY= 5.2197 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.8746 YYY= -33.6411 ZZZ= 0.0000 XYY= 6.5403 XXY= 1.3679 XXZ= 0.0000 XZZ= 2.9712 YZZ= 6.9812 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -496.3673 YYYY= -971.4405 ZZZZ= -56.5768 XXXY= -115.7871 XXXZ= 0.0000 YYYX= -102.4854 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.9322 XXZZ= -98.3797 YYZZ= -178.6397 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.2529 N-N= 4.052527594401D+02 E-N=-1.742850897398D+03 KE= 3.971659643321D+02 Symmetry A' KE= 3.845051208253D+02 Symmetry A" KE= 1.266084350677D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.139079 29.026515 2 O -14.343902 21.960549 3 O -10.275664 15.885833 4 O -10.234990 15.880536 5 O -10.233995 15.881131 6 O -10.219799 15.879576 7 O -10.214175 15.880580 8 O -10.208768 15.880035 9 O -10.180718 15.880760 10 O -1.038085 2.628800 11 O -0.953207 1.852402 12 O -0.815000 1.685094 13 O -0.781704 1.700766 14 O -0.734599 1.485080 15 O -0.651882 1.597814 16 O -0.638657 1.584952 17 O -0.564263 1.438242 18 O -0.513402 1.394062 19 O -0.494962 1.523889 20 O -0.468783 1.561213 21 O -0.450334 1.316666 22 O -0.442284 1.090675 23 O -0.426301 1.500200 24 O -0.411702 1.806146 25 O -0.401598 1.076666 26 O -0.391482 1.298606 27 O -0.372666 1.529879 28 O -0.355005 1.609969 29 O -0.298208 1.276215 30 O -0.277151 1.941262 31 O -0.270342 1.276896 32 O -0.244594 2.251976 33 V -0.064333 1.688280 34 V -0.029242 1.485551 35 V 0.033814 1.714938 36 V 0.091222 0.966029 37 V 0.129205 1.020713 38 V 0.137598 1.063283 39 V 0.147127 1.757830 40 V 0.160293 1.174136 41 V 0.165606 1.085122 42 V 0.175785 1.173247 43 V 0.187261 1.161150 44 V 0.226186 1.978674 45 V 0.235159 1.794019 46 V 0.283728 1.649194 47 V 0.302240 1.916698 48 V 0.309183 1.760814 49 V 0.335026 1.734500 50 V 0.361261 2.258909 51 V 0.442788 1.942577 52 V 0.471049 1.864978 53 V 0.504521 2.003194 54 V 0.513270 2.210177 55 V 0.537691 1.937289 56 V 0.566948 2.188695 57 V 0.575071 1.938103 58 V 0.578845 1.952784 59 V 0.582547 2.237271 60 V 0.592737 2.279071 61 V 0.595656 2.020287 62 V 0.616924 2.208922 63 V 0.634651 2.918955 64 V 0.649645 2.129384 65 V 0.654917 2.309241 66 V 0.686975 2.276330 67 V 0.700339 3.296349 68 V 0.728810 2.137167 69 V 0.741791 2.322600 70 V 0.809268 2.645817 71 V 0.814634 2.869158 72 V 0.825816 2.540429 73 V 0.828884 2.591749 74 V 0.858714 2.533417 75 V 0.877458 2.484404 76 V 0.890368 2.462706 77 V 0.910238 2.527969 78 V 0.913078 2.695272 79 V 0.915217 2.617277 80 V 0.950568 2.451254 81 V 0.971518 2.601352 82 V 0.987466 2.461693 83 V 1.023496 3.353422 84 V 1.032773 2.312377 85 V 1.061786 2.614823 86 V 1.083851 2.333429 87 V 1.155800 2.659911 88 V 1.218333 2.598120 89 V 1.227951 2.429918 90 V 1.236356 2.407945 91 V 1.287380 2.739516 92 V 1.316427 2.458671 93 V 1.420269 2.600152 94 V 1.422230 2.613304 95 V 1.423316 2.582656 96 V 1.457577 2.664902 97 V 1.464947 2.675294 98 V 1.479736 2.691179 99 V 1.504765 2.696705 100 V 1.555868 2.836724 101 V 1.640256 2.927854 102 V 1.668024 2.954514 103 V 1.700889 2.802381 104 V 1.757410 2.830656 105 V 1.785933 3.144921 106 V 1.820288 3.337883 107 V 1.836562 3.237018 108 V 1.867896 3.063134 109 V 1.891832 3.390856 110 V 1.911870 3.291117 111 V 1.937869 3.262097 112 V 1.991953 3.434882 113 V 2.040800 3.255295 114 V 2.056512 3.583101 115 V 2.089270 3.693208 116 V 2.148813 3.381859 117 V 2.152991 3.676508 118 V 2.179761 3.427091 119 V 2.186136 3.721347 120 V 2.246457 3.639738 121 V 2.271144 3.557033 122 V 2.288134 3.782576 123 V 2.299523 3.590063 124 V 2.317963 3.593707 125 V 2.386345 3.962546 126 V 2.454990 3.731170 127 V 2.496924 4.176941 128 V 2.585586 3.831377 129 V 2.590321 4.214752 130 V 2.602465 4.222359 131 V 2.654250 4.412427 132 V 2.697991 4.568367 133 V 2.700080 4.000091 134 V 2.721311 4.440450 135 V 2.798005 4.644656 136 V 2.858046 4.684765 137 V 2.967411 4.745303 138 V 2.988600 5.061231 139 V 3.185262 5.063695 140 V 3.391356 5.294723 141 V 3.947918 10.204304 142 V 4.047925 10.246232 143 V 4.102592 10.264125 144 V 4.177856 10.418236 145 V 4.217689 10.631594 146 V 4.264536 10.229094 147 V 4.344662 10.525653 148 V 4.482661 10.498934 149 V 4.626581 10.221269 Total kinetic energy from orbitals= 3.971659643321D+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: C7H7ON anti 2-acetylpyridine Storage needed: 67536 in NPA, 89522 in NBO ( 33552992 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99937 -10.05184 2 C 1 S Val( 2S) 1.12998 -0.26911 3 C 1 S Ryd( 3S) 0.00037 1.32124 4 C 1 S Ryd( 4S) 0.00001 4.23507 5 C 1 px Val( 2p) 1.11473 -0.08751 6 C 1 px Ryd( 3p) 0.00117 0.53437 7 C 1 py Val( 2p) 1.26056 -0.08600 8 C 1 py Ryd( 3p) 0.00268 0.75408 9 C 1 pz Val( 2p) 1.25312 -0.09326 10 C 1 pz Ryd( 3p) 0.00015 0.62782 11 C 1 dxy Ryd( 3d) 0.00041 2.09467 12 C 1 dxz Ryd( 3d) 0.00044 1.98692 13 C 1 dyz Ryd( 3d) 0.00065 1.97598 14 C 1 dx2y2 Ryd( 3d) 0.00095 2.28275 15 C 1 dz2 Ryd( 3d) 0.00066 2.14085 16 C 2 S Cor( 1S) 1.99931 -10.14882 17 C 2 S Val( 2S) 0.86024 -0.17379 18 C 2 S Ryd( 3S) 0.00482 1.29170 19 C 2 S Ryd( 4S) 0.00022 3.67216 20 C 2 px Val( 2p) 0.92493 -0.02425 21 C 2 px Ryd( 3p) 0.01127 0.96383 22 C 2 py Val( 2p) 0.88375 -0.01245 23 C 2 py Ryd( 3p) 0.01183 0.73464 24 C 2 pz Val( 2p) 0.73556 -0.11094 25 C 2 pz Ryd( 3p) 0.00130 0.62113 26 C 2 dxy Ryd( 3d) 0.00129 2.49531 27 C 2 dxz Ryd( 3d) 0.00095 2.03995 28 C 2 dyz Ryd( 3d) 0.00092 2.07218 29 C 2 dx2y2 Ryd( 3d) 0.00283 2.61804 30 C 2 dz2 Ryd( 3d) 0.00026 2.34183 31 C 3 S Cor( 1S) 1.99901 -10.09404 32 C 3 S Val( 2S) 0.88372 -0.15984 33 C 3 S Ryd( 3S) 0.00253 0.99214 34 C 3 S Ryd( 4S) 0.00014 4.04675 35 C 3 px Val( 2p) 1.01473 -0.03983 36 C 3 px Ryd( 3p) 0.00985 0.97970 37 C 3 py Val( 2p) 1.00655 -0.05846 38 C 3 py Ryd( 3p) 0.00597 1.09108 39 C 3 pz Val( 2p) 0.97064 -0.11987 40 C 3 pz Ryd( 3p) 0.00059 0.66483 41 C 3 dxy Ryd( 3d) 0.00090 2.57518 42 C 3 dxz Ryd( 3d) 0.00075 2.01483 43 C 3 dyz Ryd( 3d) 0.00050 1.97331 44 C 3 dx2y2 Ryd( 3d) 0.00143 2.58886 45 C 3 dz2 Ryd( 3d) 0.00028 2.38016 46 C 4 S Cor( 1S) 1.99903 -10.05939 47 C 4 S Val( 2S) 0.97154 -0.18513 48 C 4 S Ryd( 3S) 0.00076 1.09989 49 C 4 S Ryd( 4S) 0.00006 4.10476 50 C 4 px Val( 2p) 1.13630 -0.06309 51 C 4 px Ryd( 3p) 0.00496 0.86806 52 C 4 py Val( 2p) 1.14985 -0.06241 53 C 4 py Ryd( 3p) 0.00503 1.00253 54 C 4 pz Val( 2p) 0.95191 -0.11841 55 C 4 pz Ryd( 3p) 0.00029 0.61143 56 C 4 dxy Ryd( 3d) 0.00080 2.38766 57 C 4 dxz Ryd( 3d) 0.00037 1.88483 58 C 4 dyz Ryd( 3d) 0.00045 1.84700 59 C 4 dx2y2 Ryd( 3d) 0.00069 2.42028 60 C 4 dz2 Ryd( 3d) 0.00041 2.29714 61 C 5 S Cor( 1S) 1.99910 -10.07284 62 C 5 S Val( 2S) 0.96976 -0.19537 63 C 5 S Ryd( 3S) 0.00062 1.18156 64 C 5 S Ryd( 4S) 0.00005 3.97505 65 C 5 px Val( 2p) 1.19586 -0.07675 66 C 5 px Ryd( 3p) 0.00541 1.08269 67 C 5 py Val( 2p) 1.07165 -0.05880 68 C 5 py Ryd( 3p) 0.00452 0.69120 69 C 5 pz Val( 2p) 0.95229 -0.12461 70 C 5 pz Ryd( 3p) 0.00033 0.59844 71 C 5 dxy Ryd( 3d) 0.00070 2.36999 72 C 5 dxz Ryd( 3d) 0.00040 1.78234 73 C 5 dyz Ryd( 3d) 0.00050 1.91333 74 C 5 dx2y2 Ryd( 3d) 0.00085 2.35016 75 C 5 dz2 Ryd( 3d) 0.00042 2.26307 76 C 6 S Cor( 1S) 1.99909 -10.06893 77 C 6 S Val( 2S) 0.98164 -0.20261 78 C 6 S Ryd( 3S) 0.00059 1.10999 79 C 6 S Ryd( 4S) 0.00004 4.05586 80 C 6 px Val( 2p) 1.08133 -0.06422 81 C 6 px Ryd( 3p) 0.00433 0.70313 82 C 6 py Val( 2p) 1.19541 -0.07551 83 C 6 py Ryd( 3p) 0.00423 1.07476 84 C 6 pz Val( 2p) 0.98705 -0.12539 85 C 6 pz Ryd( 3p) 0.00057 0.60233 86 C 6 dxy Ryd( 3d) 0.00066 2.36972 87 C 6 dxz Ryd( 3d) 0.00042 1.91109 88 C 6 dyz Ryd( 3d) 0.00039 1.78854 89 C 6 dx2y2 Ryd( 3d) 0.00084 2.35559 90 C 6 dz2 Ryd( 3d) 0.00043 2.25984 91 C 7 S Cor( 1S) 1.99921 -10.09931 92 C 7 S Val( 2S) 0.93452 -0.18426 93 C 7 S Ryd( 3S) 0.00142 1.12677 94 C 7 S Ryd( 4S) 0.00009 3.82586 95 C 7 px Val( 2p) 1.10383 -0.05213 96 C 7 px Ryd( 3p) 0.00756 0.80784 97 C 7 py Val( 2p) 0.98256 -0.03376 98 C 7 py Ryd( 3p) 0.00835 0.84313 99 C 7 pz Val( 2p) 0.93488 -0.12328 100 C 7 pz Ryd( 3p) 0.00091 0.58471 101 C 7 dxy Ryd( 3d) 0.00163 2.50542 102 C 7 dxz Ryd( 3d) 0.00051 1.86951 103 C 7 dyz Ryd( 3d) 0.00068 2.03680 104 C 7 dx2y2 Ryd( 3d) 0.00095 2.44141 105 C 7 dz2 Ryd( 3d) 0.00036 2.32569 106 N 8 S Cor( 1S) 1.99942 -14.14656 107 N 8 S Val( 2S) 1.36743 -0.51698 108 N 8 S Ryd( 3S) 0.00068 1.89918 109 N 8 S Ryd( 4S) 0.00002 3.89045 110 N 8 px Val( 2p) 1.66644 -0.21997 111 N 8 px Ryd( 3p) 0.00609 0.94250 112 N 8 py Val( 2p) 1.24815 -0.16949 113 N 8 py Ryd( 3p) 0.00298 1.26946 114 N 8 pz Val( 2p) 1.14463 -0.18233 115 N 8 pz Ryd( 3p) 0.00061 0.83659 116 N 8 dxy Ryd( 3d) 0.00297 2.31656 117 N 8 dxz Ryd( 3d) 0.00242 1.76340 118 N 8 dyz Ryd( 3d) 0.00049 1.76220 119 N 8 dx2y2 Ryd( 3d) 0.00247 2.12840 120 N 8 dz2 Ryd( 3d) 0.00201 2.09833 121 H 9 S Val( 1S) 0.77264 0.07885 122 H 9 S Ryd( 2S) 0.00106 0.55885 123 H 10 S Val( 1S) 0.75433 0.07859 124 H 10 S Ryd( 2S) 0.00088 0.54619 125 H 11 S Val( 1S) 0.75349 0.08052 126 H 11 S Ryd( 2S) 0.00079 0.54490 127 H 12 S Val( 1S) 0.73440 0.10195 128 H 12 S Ryd( 2S) 0.00192 0.58350 129 O 13 S Cor( 1S) 1.99980 -18.87063 130 O 13 S Val( 2S) 1.69645 -0.88761 131 O 13 S Ryd( 3S) 0.00038 1.89230 132 O 13 S Ryd( 4S) 0.00006 3.50820 133 O 13 px Val( 2p) 1.75792 -0.27517 134 O 13 px Ryd( 3p) 0.00181 1.22535 135 O 13 py Val( 2p) 1.72737 -0.28084 136 O 13 py Ryd( 3p) 0.00137 1.24384 137 O 13 pz Val( 2p) 1.34377 -0.23747 138 O 13 pz Ryd( 3p) 0.00036 1.01842 139 O 13 dxy Ryd( 3d) 0.00435 2.36384 140 O 13 dxz Ryd( 3d) 0.00189 1.83371 141 O 13 dyz Ryd( 3d) 0.00251 1.83997 142 O 13 dx2y2 Ryd( 3d) 0.00400 2.05016 143 O 13 dz2 Ryd( 3d) 0.00127 2.04299 144 H 14 S Val( 1S) 0.74756 0.09792 145 H 14 S Ryd( 2S) 0.00155 0.65025 146 H 15 S Val( 1S) 0.73901 0.08606 147 H 15 S Ryd( 2S) 0.00079 0.66189 148 H 16 S Val( 1S) 0.73901 0.08606 149 H 16 S Ryd( 2S) 0.00079 0.66189 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.76524 1.99937 4.75839 0.00748 6.76524 C 2 0.56053 1.99931 3.40448 0.03568 5.43947 C 3 0.10241 1.99901 3.87564 0.02294 5.89759 C 4 -0.22245 1.99903 4.20960 0.01381 6.22245 C 5 -0.20247 1.99910 4.18956 0.01380 6.20247 C 6 -0.25702 1.99909 4.24543 0.01250 6.25702 C 7 0.02255 1.99921 3.95579 0.02245 5.97745 N 8 -0.44678 1.99942 5.42664 0.02073 7.44678 H 9 0.22630 0.00000 0.77264 0.00106 0.77370 H 10 0.24479 0.00000 0.75433 0.00088 0.75521 H 11 0.24573 0.00000 0.75349 0.00079 0.75427 H 12 0.26368 0.00000 0.73440 0.00192 0.73632 O 13 -0.54331 1.99980 6.52552 0.01800 8.54331 H 14 0.25089 0.00000 0.74756 0.00155 0.74911 H 15 0.26020 0.00000 0.73901 0.00079 0.73980 H 16 0.26020 0.00000 0.73901 0.00079 0.73980 ======================================================================= * Total * 0.00000 17.99334 45.83151 0.17516 64.00000 Natural Population -------------------------------------------------------- Core 17.99334 ( 99.9630% of 18) Valence 45.83151 ( 99.6337% of 46) Natural Minimal Basis 63.82484 ( 99.7263% of 64) Natural Rydberg Basis 0.17516 ( 0.2737% of 64) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.13)2p( 3.63) C 2 [core]2S( 0.86)2p( 2.54)3p( 0.02)3d( 0.01) C 3 [core]2S( 0.88)2p( 2.99)3p( 0.02) C 4 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 5 [core]2S( 0.97)2p( 3.22)3p( 0.01) C 6 [core]2S( 0.98)2p( 3.26)3p( 0.01) C 7 [core]2S( 0.93)2p( 3.02)3p( 0.02) N 8 [core]2S( 1.37)2p( 4.06)3p( 0.01)3d( 0.01) H 9 1S( 0.77) H 10 1S( 0.75) H 11 1S( 0.75) H 12 1S( 0.73) O 13 [core]2S( 1.70)2p( 4.83)3d( 0.01) H 14 1S( 0.75) H 15 1S( 0.74) H 16 1S( 0.74) 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 60.21432 3.78568 9 18 0 5 5 5 0.44 2(2) 1.90 60.21432 3.78568 9 18 0 5 5 5 0.44 3(1) 1.80 60.59208 3.40792 9 17 0 6 3 4 0.44 4(2) 1.80 60.59208 3.40792 9 17 0 6 3 4 0.44 5(1) 1.70 61.16246 2.83754 9 18 0 5 2 4 0.44 6(2) 1.70 61.16246 2.83754 9 18 0 5 2 4 0.44 7(1) 1.60 62.42687 1.57313 9 20 0 3 0 4 0.43 8(2) 1.60 61.81534 2.18466 9 19 0 4 1 4 0.43 9(3) 1.60 61.80724 2.19276 9 19 0 4 1 4 0.44 10(4) 1.60 62.42687 1.57313 9 20 0 3 0 4 0.43 11(5) 1.60 61.81534 2.18466 9 19 0 4 1 4 0.43 12(6) 1.60 61.80724 2.19276 9 19 0 4 1 4 0.44 13(7) 1.60 62.42687 1.57313 9 20 0 3 0 4 0.43 14(8) 1.60 61.81534 2.18466 9 19 0 4 1 4 0.43 15(9) 1.60 61.80724 2.19276 9 19 0 4 1 4 0.44 16(1) 1.50 62.43518 1.56482 9 20 0 3 0 4 0.44 17(2) 1.50 62.42687 1.57313 9 20 0 3 0 4 0.43 18(3) 1.50 61.81534 2.18466 9 19 0 4 1 4 0.43 19(4) 1.50 62.43518 1.56482 9 20 0 3 0 4 0.44 20(5) 1.50 62.42687 1.57313 9 20 0 3 0 4 0.43 21(6) 1.50 61.81534 2.18466 9 19 0 4 1 4 0.43 22(7) 1.50 62.43518 1.56482 9 20 0 3 0 4 0.44 23(8) 1.50 62.42687 1.57313 9 20 0 3 0 4 0.43 24(9) 1.50 61.81534 2.18466 9 19 0 4 1 4 0.43 25(1) 1.50 62.43518 1.56482 9 20 0 3 0 4 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 17.99335 ( 99.963% of 18) Valence Lewis 44.44183 ( 96.613% of 46) ================== ============================ Total Lewis 62.43518 ( 97.555% of 64) ----------------------------------------------------- Valence non-Lewis 1.45297 ( 2.270% of 64) Rydberg non-Lewis 0.11185 ( 0.175% of 64) ================== ============================ Total non-Lewis 1.56482 ( 2.445% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) C 1 - C 2 ( 50.87%) 0.7132* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) -0.0002 -0.5162 0.0053 -0.0016 0.8424 0.0058 0.1521 -0.0096 0.0000 0.0000 -0.0083 0.0000 0.0000 -0.0192 0.0099 ( 49.13%) 0.7009* C 2 s( 35.66%)p 1.80( 64.29%)d 0.00( 0.05%) 0.0001 -0.5970 -0.0156 0.0003 -0.7833 0.0141 -0.1699 -0.0179 0.0000 0.0000 -0.0052 0.0000 0.0000 -0.0199 0.0069 2. (1.98887) BD ( 1) C 1 - H 14 ( 62.58%) 0.7911* C 1 s( 25.10%)p 2.98( 74.85%)d 0.00( 0.06%) -0.0001 0.5010 -0.0004 -0.0005 0.1529 0.0104 0.8514 -0.0063 0.0000 0.0000 0.0048 0.0000 0.0000 -0.0199 -0.0117 ( 37.42%) 0.6117* H 14 s(100.00%) 1.0000 0.0012 3. (1.97164) BD ( 1) C 1 - H 15 ( 62.71%) 0.7919* C 1 s( 24.11%)p 3.14( 75.83%)d 0.00( 0.06%) -0.0001 0.4911 0.0013 -0.0004 0.3646 0.0123 -0.3543 0.0068 0.7068 -0.0020 -0.0076 0.0109 -0.0161 -0.0011 0.0119 ( 37.29%) 0.6107* H 15 s(100.00%) 1.0000 0.0007 4. (1.97164) BD ( 1) C 1 - H 16 ( 62.71%) 0.7919* C 1 s( 24.11%)p 3.14( 75.83%)d 0.00( 0.06%) -0.0001 0.4911 0.0013 -0.0004 0.3646 0.0123 -0.3543 0.0068 -0.7068 0.0020 -0.0076 -0.0109 0.0161 -0.0011 0.0119 ( 37.29%) 0.6107* H 16 s(100.00%) 1.0000 0.0007 5. (1.98092) BD ( 1) C 2 - C 3 ( 47.79%) 0.6913* C 2 s( 33.98%)p 1.94( 65.96%)d 0.00( 0.06%) -0.0001 -0.5828 -0.0125 -0.0010 0.2788 -0.0002 0.7627 -0.0090 0.0000 0.0000 -0.0131 0.0000 0.0000 0.0188 0.0083 ( 52.21%) 0.7226* C 3 s( 31.58%)p 2.17( 68.37%)d 0.00( 0.04%) 0.0003 -0.5619 -0.0099 0.0018 -0.2736 0.0039 -0.7799 0.0258 0.0000 0.0000 -0.0118 0.0000 0.0000 0.0148 0.0089 6. (1.99624) BD ( 1) C 2 - O 13 ( 33.96%) 0.5827* C 2 s( 30.27%)p 2.30( 69.61%)d 0.00( 0.12%) -0.0001 0.5482 -0.0463 -0.0039 -0.5533 -0.0380 0.6207 0.0569 0.0000 0.0000 -0.0321 0.0000 0.0000 -0.0023 -0.0133 ( 66.04%) 0.8127* O 13 s( 42.86%)p 1.33( 56.80%)d 0.01( 0.34%) 0.0000 0.6546 -0.0110 -0.0007 0.5015 -0.0081 -0.5624 0.0061 0.0000 0.0000 -0.0518 0.0000 0.0000 -0.0070 -0.0266 7. (1.97084) BD ( 2) C 2 - O 13 ( 33.52%) 0.5790* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0291 0.0000 -0.0296 0.0280 0.0000 0.0000 ( 66.48%) 0.8153* O 13 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0120 0.0000 0.0373 -0.0433 0.0000 0.0000 8. (1.98095) BD ( 1) C 3 - C 4 ( 50.14%) 0.7081* C 3 s( 37.63%)p 1.66( 62.33%)d 0.00( 0.04%) -0.0001 0.6134 0.0025 -0.0005 -0.7706 -0.0048 -0.1711 0.0125 0.0000 0.0000 0.0071 0.0000 0.0000 0.0162 -0.0085 ( 49.86%) 0.7061* C 4 s( 33.79%)p 1.96( 66.17%)d 0.00( 0.04%) -0.0001 0.5812 -0.0040 0.0027 0.7944 0.0037 0.1740 0.0188 0.0000 0.0000 0.0040 0.0000 0.0000 0.0170 -0.0119 9. (1.59869) BD ( 2) C 3 - C 4 ( 50.72%) 0.7122* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0067 0.0000 -0.0140 -0.0064 0.0000 0.0000 ( 49.28%) 0.7020* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0024 0.0000 0.0194 -0.0094 0.0000 0.0000 10. (1.98415) BD ( 1) C 3 - N 8 ( 41.13%) 0.6414* C 3 s( 30.77%)p 2.25( 69.17%)d 0.00( 0.06%) -0.0002 0.5542 -0.0253 0.0012 0.5739 0.0478 -0.6001 -0.0076 0.0000 0.0000 -0.0206 0.0000 0.0000 0.0014 -0.0114 ( 58.87%) 0.7672* N 8 s( 35.68%)p 1.80( 64.14%)d 0.01( 0.18%) -0.0001 0.5973 -0.0053 -0.0003 -0.5304 0.0056 0.5998 0.0150 0.0000 0.0000 -0.0317 0.0000 0.0000 0.0131 -0.0249 11. (1.98050) BD ( 1) C 4 - C 5 ( 49.95%) 0.7067* C 4 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) 0.0000 0.5923 -0.0120 0.0004 -0.2668 -0.0376 -0.7590 -0.0033 0.0000 0.0000 0.0070 0.0000 0.0000 -0.0152 -0.0109 ( 50.05%) 0.7075* C 5 s( 35.05%)p 1.85( 64.91%)d 0.00( 0.04%) 0.0000 0.5920 -0.0074 0.0012 0.2135 -0.0281 0.7760 0.0233 0.0000 0.0000 0.0114 0.0000 0.0000 -0.0126 -0.0114 12. (1.97974) BD ( 1) C 4 - H 12 ( 63.41%) 0.7963* C 4 s( 31.08%)p 2.22( 68.87%)d 0.00( 0.05%) 0.0004 -0.5574 -0.0112 0.0026 0.5447 -0.0084 -0.6260 0.0120 0.0000 0.0000 0.0180 0.0000 0.0000 0.0034 0.0116 ( 36.59%) 0.6049* H 12 s(100.00%) -1.0000 -0.0042 13. (1.98154) BD ( 1) C 5 - C 6 ( 50.05%) 0.7075* C 5 s( 34.84%)p 1.87( 65.12%)d 0.00( 0.04%) 0.0000 0.5902 -0.0084 0.0005 0.5403 -0.0133 -0.5983 -0.0346 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0015 -0.0111 ( 49.95%) 0.7067* C 6 s( 34.98%)p 1.86( 64.97%)d 0.00( 0.04%) 0.0000 0.5914 -0.0081 0.0011 -0.5808 -0.0353 0.5577 -0.0111 0.0000 0.0000 -0.0164 0.0000 0.0000 -0.0028 -0.0113 14. (1.63243) BD ( 2) C 5 - C 6 ( 48.68%) 0.6977* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0103 0.0000 0.0218 -0.0046 0.0000 0.0000 ( 51.32%) 0.7164* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0129 0.0000 -0.0024 0.0211 0.0000 0.0000 15. (1.98371) BD ( 1) C 5 - H 11 ( 62.43%) 0.7901* C 5 s( 30.07%)p 2.32( 69.87%)d 0.00( 0.05%) 0.0003 -0.5483 -0.0123 0.0014 0.8129 -0.0161 0.1941 -0.0045 0.0000 0.0000 -0.0088 0.0000 0.0000 -0.0172 0.0120 ( 37.57%) 0.6130* H 11 s(100.00%) -1.0000 -0.0016 16. (1.98674) BD ( 1) C 6 - C 7 ( 50.92%) 0.7136* C 6 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.04%) -0.0001 0.5872 -0.0066 0.0010 0.7844 0.0244 0.1953 -0.0253 0.0000 0.0000 0.0115 0.0000 0.0000 0.0128 -0.0115 ( 49.08%) 0.7006* C 7 s( 38.10%)p 1.62( 61.85%)d 0.00( 0.05%) 0.0001 0.6173 -0.0003 0.0018 -0.7593 -0.0040 -0.2017 -0.0366 0.0000 0.0000 0.0075 0.0000 0.0000 0.0177 -0.0090 17. (1.98242) BD ( 1) C 6 - H 10 ( 62.34%) 0.7896* C 6 s( 30.49%)p 2.28( 69.46%)d 0.00( 0.05%) 0.0003 -0.5520 -0.0108 0.0020 0.2123 -0.0041 0.8058 -0.0143 0.0000 0.0000 -0.0090 0.0000 0.0000 0.0165 0.0121 ( 37.66%) 0.6136* H 10 s(100.00%) -1.0000 -0.0018 18. (1.98619) BD ( 1) C 7 - N 8 ( 40.27%) 0.6346* C 7 s( 31.18%)p 2.20( 68.75%)d 0.00( 0.06%) 0.0000 0.5578 -0.0252 -0.0007 0.2416 0.0584 0.7904 0.0306 0.0000 0.0000 0.0132 0.0000 0.0000 -0.0181 -0.0120 ( 59.73%) 0.7728* N 8 s( 35.91%)p 1.78( 63.90%)d 0.01( 0.19%) -0.0001 0.5991 -0.0113 -0.0002 -0.2008 0.0250 -0.7731 -0.0199 0.0000 0.0000 0.0309 0.0000 0.0000 -0.0178 -0.0250 19. (1.71781) BD ( 2) C 7 - N 8 ( 42.16%) 0.6493* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0109 0.0000 -0.0029 0.0258 0.0000 0.0000 ( 57.84%) 0.7605* N 8 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0170 0.0000 -0.0450 -0.0179 0.0000 0.0000 20. (1.98323) BD ( 1) C 7 - H 9 ( 61.69%) 0.7854* C 7 s( 30.69%)p 2.26( 69.25%)d 0.00( 0.06%) 0.0004 -0.5537 -0.0157 0.0013 -0.6014 0.0073 0.5745 -0.0272 0.0000 0.0000 0.0221 0.0000 0.0000 -0.0006 0.0111 ( 38.31%) 0.6190* H 9 s(100.00%) -1.0000 -0.0034 21. (1.99937) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99931) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99901) CR ( 1) C 3 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 24. (1.99904) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99910) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99909) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99921) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 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 28. (1.99942) CR ( 1) N 8 s(100.00%) 1.0000 0.0002 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 29. (1.99980) CR ( 1) O 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.92272) LP ( 1) N 8 s( 28.34%)p 2.52( 71.52%)d 0.01( 0.14%) -0.0001 0.5322 0.0103 0.0005 0.8219 -0.0225 0.1978 -0.0086 0.0000 0.0000 -0.0153 0.0000 0.0000 -0.0303 0.0170 31. (1.97834) LP ( 1) O 13 s( 57.08%)p 0.75( 42.87%)d 0.00( 0.05%) -0.0004 0.7555 0.0061 0.0003 -0.4205 0.0004 0.5019 0.0000 0.0000 0.0000 0.0177 0.0000 0.0000 0.0036 0.0127 32. (1.89165) LP ( 2) O 13 s( 0.03%)p99.99( 99.76%)d 7.89( 0.21%) 0.0000 0.0153 0.0055 -0.0001 -0.7541 -0.0090 -0.6548 -0.0085 0.0000 0.0000 0.0075 0.0000 0.0000 -0.0451 -0.0003 33. (0.00247) RY*( 1) C 1 s( 1.29%)p75.31( 96.91%)d 1.40( 1.81%) 0.0000 -0.0079 0.1131 0.0024 0.0036 -0.0122 0.0138 0.9842 0.0000 0.0000 -0.1151 0.0000 0.0000 0.0694 0.0021 34. (0.00092) RY*( 2) C 1 s( 24.74%)p 2.71( 67.05%)d 0.33( 8.21%) 0.0000 -0.0107 0.4964 -0.0286 -0.0135 0.8187 -0.0048 -0.0092 0.0000 0.0000 0.2754 0.0000 0.0000 -0.0774 -0.0149 35. (0.00030) RY*( 3) C 1 s( 0.00%)p 1.00( 46.60%)d 1.15( 53.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0160 -0.6825 0.0000 0.7194 -0.1283 0.0000 0.0000 36. (0.00018) RY*( 4) C 1 s( 54.97%)p 0.45( 24.98%)d 0.36( 20.05%) 0.0000 0.0093 0.7289 0.1354 0.0105 -0.4928 0.0068 -0.0825 0.0000 0.0000 0.2626 0.0000 0.0000 0.3206 0.1697 37. (0.00006) RY*( 5) C 1 s( 2.12%)p 3.38( 7.16%)d42.83( 90.72%) 38. (0.00001) RY*( 6) C 1 s( 98.72%)p 0.01( 0.67%)d 0.01( 0.62%) 39. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 52.64%)d 0.90( 47.36%) 40. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 0.83%)d99.99( 99.17%) 41. (0.00001) RY*( 9) C 1 s( 15.10%)p 0.19( 2.89%)d 5.43( 82.01%) 42. (0.00001) RY*(10) C 1 s( 3.09%)p 0.15( 0.48%)d31.19( 96.43%) 43. (0.01782) RY*( 1) C 2 s( 13.49%)p 6.40( 86.27%)d 0.02( 0.24%) 0.0000 0.0526 0.3620 -0.0323 -0.0309 0.6735 0.0497 -0.6369 0.0000 0.0000 -0.0464 0.0000 0.0000 -0.0131 -0.0102 44. (0.00485) RY*( 2) C 2 s( 0.29%)p99.99( 65.08%)d99.99( 34.63%) 0.0000 -0.0111 -0.0080 0.0520 -0.0059 0.5628 -0.0146 0.5777 0.0000 0.0000 -0.0473 0.0000 0.0000 0.5865 -0.0087 45. (0.00195) RY*( 3) C 2 s( 0.00%)p 1.00( 55.93%)d 0.79( 44.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0488 0.7463 0.0000 0.5162 -0.4174 0.0000 0.0000 46. (0.00164) RY*( 4) C 2 s( 5.75%)p 5.68( 32.71%)d10.69( 61.53%) 0.0000 0.0042 0.2355 -0.0455 -0.0253 -0.4528 -0.0088 -0.3483 0.0000 0.0000 -0.1237 0.0000 0.0000 0.7742 -0.0268 47. (0.00088) RY*( 5) C 2 s( 63.52%)p 0.15( 9.56%)d 0.42( 26.91%) 0.0000 -0.0066 0.7916 0.0924 -0.0274 -0.1291 0.0330 0.2777 0.0000 0.0000 0.5073 0.0000 0.0000 -0.1061 -0.0224 48. (0.00047) RY*( 6) C 2 s( 0.00%)p 1.00( 6.02%)d15.62( 93.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0069 0.2452 0.0000 0.3705 0.8958 0.0000 0.0000 49. (0.00030) RY*( 7) C 2 s( 38.54%)p 0.06( 2.45%)d 1.53( 59.01%) 0.0000 -0.0075 0.3329 0.5239 0.0076 -0.0737 -0.0110 0.1374 0.0000 0.0000 -0.7356 0.0000 0.0000 -0.1640 0.1486 50. (0.00012) RY*( 8) C 2 s( 71.17%)p 0.06( 4.01%)d 0.35( 24.82%) 0.0000 0.0158 -0.2680 0.7998 -0.0079 0.0281 0.0110 -0.1978 0.0000 0.0000 0.4244 0.0000 0.0000 0.1314 0.2253 51. (0.00002) RY*( 9) C 2 s( 0.00%)p 1.00( 38.22%)d 1.62( 61.78%) 52. (0.00001) RY*(10) C 2 s( 7.32%)p 0.01( 0.05%)d12.65( 92.63%) 53. (0.00929) RY*( 1) C 3 s( 9.06%)p 9.76( 88.46%)d 0.27( 2.48%) 0.0000 0.0245 0.2999 -0.0090 0.0394 -0.8590 -0.0232 0.3802 0.0000 0.0000 -0.0681 0.0000 0.0000 0.1412 0.0145 54. (0.00561) RY*( 2) C 3 s( 2.94%)p30.78( 90.41%)d 2.26( 6.65%) 0.0000 0.0002 0.1650 0.0462 0.0073 0.4694 0.0315 0.8263 0.0000 0.0000 -0.1270 0.0000 0.0000 0.2211 0.0383 55. (0.00129) RY*( 3) C 3 s( 55.04%)p 0.24( 13.31%)d 0.58( 31.66%) 0.0000 -0.0027 0.7417 -0.0149 0.0101 0.1702 -0.0164 -0.3221 0.0000 0.0000 0.3104 0.0000 0.0000 0.4689 0.0187 56. (0.00112) RY*( 4) C 3 s( 0.00%)p 1.00( 11.47%)d 7.72( 88.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0114 0.3385 0.0000 0.8422 -0.4195 0.0000 0.0000 57. (0.00051) RY*( 5) C 3 s( 29.92%)p 0.05( 1.55%)d 2.29( 68.53%) 0.0000 0.0060 0.4459 0.3167 -0.0025 0.0535 -0.0227 0.1101 0.0000 0.0000 0.2310 0.0000 0.0000 -0.7942 0.0362 58. (0.00049) RY*( 6) C 3 s( 0.00%)p 1.00( 86.51%)d 0.16( 13.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 0.9301 0.0000 -0.2322 0.2845 0.0000 0.0000 59. (0.00027) RY*( 7) C 3 s( 0.00%)p 1.00( 2.04%)d48.04( 97.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0113 -0.1424 0.0000 0.4864 0.8620 0.0000 0.0000 60. (0.00015) RY*( 8) C 3 s( 34.95%)p 0.09( 3.03%)d 1.77( 62.02%) 0.0000 0.0020 -0.3619 0.4675 0.0147 -0.0867 -0.0030 0.1502 0.0000 0.0000 0.7545 0.0000 0.0000 0.2200 0.0503 61. (0.00007) RY*( 9) C 3 s( 60.76%)p 0.06( 3.35%)d 0.59( 35.89%) 62. (0.00002) RY*(10) C 3 s( 7.35%)p 0.00( 0.01%)d12.60( 92.64%) 63. (0.00492) RY*( 1) C 4 s( 0.13%)p99.99( 95.13%)d36.74( 4.74%) 0.0000 -0.0064 0.0354 0.0005 -0.0198 -0.3673 0.0168 0.9031 0.0000 0.0000 0.2155 0.0000 0.0000 0.0248 0.0191 64. (0.00370) RY*( 2) C 4 s( 0.99%)p97.72( 96.29%)d 2.77( 2.73%) 0.0000 -0.0116 0.0964 0.0207 0.0136 -0.8948 0.0295 -0.4015 0.0000 0.0000 0.1264 0.0000 0.0000 0.1036 0.0233 65. (0.00049) RY*( 3) C 4 s( 0.00%)p 1.00( 2.75%)d35.32( 97.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 0.1658 0.0000 0.7130 0.6813 0.0000 0.0000 66. (0.00041) RY*( 4) C 4 s( 98.45%)p 0.01( 1.31%)d 0.00( 0.24%) 0.0000 0.0056 0.9861 0.1101 0.0046 0.1128 -0.0182 -0.0010 0.0000 0.0000 0.0354 0.0000 0.0000 -0.0143 0.0304 67. (0.00030) RY*( 5) C 4 s( 0.00%)p 1.00( 85.70%)d 0.17( 14.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 -0.9257 0.0000 -0.1255 0.3567 0.0000 0.0000 68. (0.00010) RY*( 6) C 4 s( 0.06%)p11.56( 0.66%)d99.99( 99.28%) 0.0000 0.0010 0.0221 0.0090 -0.0151 0.0191 -0.0184 0.0753 0.0000 0.0000 -0.3971 0.0000 0.0000 0.9116 0.0647 69. (0.00006) RY*( 7) C 4 s( 7.66%)p 0.82( 6.25%)d11.25( 86.09%) 70. (0.00005) RY*( 8) C 4 s( 62.74%)p 0.01( 0.35%)d 0.59( 36.91%) 71. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 11.59%)d 7.63( 88.41%) 72. (0.00001) RY*(10) C 4 s( 30.02%)p 0.00( 0.11%)d 2.33( 69.87%) 73. (0.00493) RY*( 1) C 5 s( 0.26%)p99.99( 91.55%)d31.42( 8.19%) 0.0000 -0.0137 0.0491 0.0025 -0.0334 -0.9282 -0.0082 -0.2295 0.0000 0.0000 -0.1288 0.0000 0.0000 -0.2531 0.0355 74. (0.00282) RY*( 2) C 5 s( 0.08%)p99.99( 98.76%)d13.81( 1.16%) 0.0000 -0.0001 0.0289 -0.0018 -0.0094 0.2390 0.0385 -0.9638 0.0000 0.0000 0.0971 0.0000 0.0000 -0.0459 0.0054 75. (0.00061) RY*( 3) C 5 s( 0.00%)p 1.00( 2.43%)d40.14( 97.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 -0.1557 0.0000 -0.2576 0.9536 0.0000 0.0000 76. (0.00031) RY*( 4) C 5 s( 98.81%)p 0.00( 0.18%)d 0.01( 1.01%) 0.0000 0.0033 0.9858 0.1280 0.0187 0.0157 0.0021 0.0346 0.0000 0.0000 0.0507 0.0000 0.0000 0.0799 0.0337 77. (0.00020) RY*( 5) C 5 s( 0.00%)p 1.00( 81.95%)d 0.22( 18.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 0.9053 0.0000 0.3491 0.2421 0.0000 0.0000 78. (0.00010) RY*( 6) C 5 s( 0.75%)p 1.61( 1.20%)d99.99( 98.05%) 79. (0.00005) RY*( 7) C 5 s( 72.06%)p 0.00( 0.02%)d 0.39( 27.92%) 80. (0.00002) RY*( 8) C 5 s( 1.18%)p 7.01( 8.29%)d76.51( 90.53%) 81. (0.00000) RY*( 9) C 5 s( 0.00%)p 1.00( 15.67%)d 5.38( 84.33%) 82. (0.00001) RY*(10) C 5 s( 26.90%)p 0.00( 0.09%)d 2.71( 73.01%) 83. (0.00408) RY*( 1) C 6 s( 0.53%)p99.99( 91.27%)d15.34( 8.19%) 0.0000 -0.0115 0.0721 0.0027 0.0024 -0.4634 -0.0318 -0.8348 0.0000 0.0000 -0.1126 0.0000 0.0000 0.2615 0.0297 84. (0.00224) RY*( 2) C 6 s( 0.20%)p99.99( 98.50%)d 6.35( 1.30%) 0.0000 0.0027 0.0341 0.0295 0.0396 -0.8699 -0.0034 0.4762 0.0000 0.0000 0.1127 0.0000 0.0000 0.0163 0.0041 85. (0.00057) RY*( 3) C 6 s( 0.00%)p 1.00( 21.33%)d 3.69( 78.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 -0.4619 0.0000 0.8011 -0.3807 0.0000 0.0000 86. (0.00033) RY*( 4) C 6 s( 98.98%)p 0.01( 0.80%)d 0.00( 0.22%) 0.0000 0.0045 0.9864 0.1297 0.0012 0.0693 0.0160 0.0540 0.0000 0.0000 -0.0284 0.0000 0.0000 0.0076 0.0371 87. (0.00029) RY*( 5) C 6 s( 0.00%)p 1.00( 66.74%)d 0.50( 33.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 0.8169 0.0000 0.5514 0.1692 0.0000 0.0000 88. (0.00009) RY*( 6) C 6 s( 0.07%)p19.52( 1.28%)d99.99( 98.65%) 89. (0.00004) RY*( 7) C 6 s( 57.33%)p 0.00( 0.04%)d 0.74( 42.63%) 90. (0.00005) RY*( 8) C 6 s( 0.34%)p23.44( 7.98%)d99.99( 91.68%) 91. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 11.97%)d 7.35( 88.03%) 92. (0.00001) RY*(10) C 6 s( 42.59%)p 0.01( 0.23%)d 1.34( 57.18%) 93. (0.00722) RY*( 1) C 7 s( 2.91%)p30.21( 87.98%)d 3.13( 9.11%) 0.0000 0.0184 0.1681 -0.0227 0.0552 -0.3119 0.0305 -0.8823 0.0000 0.0000 0.2871 0.0000 0.0000 0.0838 0.0408 94. (0.00507) RY*( 2) C 7 s( 1.06%)p88.07( 93.56%)d 5.06( 5.37%) 0.0000 -0.0211 0.0656 0.0766 0.0050 0.9352 -0.0461 -0.2427 0.0000 0.0000 0.2220 0.0000 0.0000 0.0514 0.0426 95. (0.00132) RY*( 3) C 7 s( 0.00%)p 1.00( 27.81%)d 2.60( 72.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.5273 0.0000 0.4713 0.7069 0.0000 0.0000 96. (0.00058) RY*( 4) C 7 s( 36.61%)p 0.24( 8.89%)d 1.49( 54.50%) 0.0000 0.0026 0.6035 0.0431 0.0001 -0.0695 0.0238 0.2890 0.0000 0.0000 0.2504 0.0000 0.0000 0.6926 0.0513 97. (0.00043) RY*( 5) C 7 s( 0.00%)p 1.00( 61.01%)d 0.64( 38.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0116 0.7810 0.0000 -0.5965 -0.1847 0.0000 0.0000 98. (0.00027) RY*( 6) C 7 s( 51.84%)p 0.03( 1.60%)d 0.90( 46.56%) 0.0000 0.0051 0.7136 0.0957 -0.0131 0.0663 0.0242 -0.1040 0.0000 0.0000 -0.5587 0.0000 0.0000 -0.3828 0.0837 99. (0.00010) RY*( 7) C 7 s( 47.31%)p 0.06( 2.94%)d 1.05( 49.74%) 100. (0.00002) RY*( 8) C 7 s( 33.15%)p 0.15( 5.09%)d 1.86( 61.75%) 101. (0.00000) RY*( 9) C 7 s( 0.00%)p 1.00( 11.24%)d 7.90( 88.76%) 102. (0.00000) RY*(10) C 7 s( 27.14%)p 0.00( 0.08%)d 2.68( 72.78%) 103. (0.00487) RY*( 1) N 8 s( 4.20%)p22.55( 94.71%)d 0.26( 1.09%) 0.0000 0.0081 0.2047 0.0039 -0.0293 -0.9463 -0.0164 -0.2249 0.0000 0.0000 0.0258 0.0000 0.0000 0.0894 0.0469 104. (0.00202) RY*( 2) N 8 s( 0.17%)p99.99( 99.77%)d 0.31( 0.05%) 0.0000 -0.0090 0.0358 0.0193 -0.0052 0.2368 0.0258 -0.9700 0.0000 0.0000 -0.0223 0.0000 0.0000 -0.0068 -0.0002 105. (0.00040) RY*( 3) N 8 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0097 0.0448 0.0000 -0.1602 0.9860 0.0000 0.0000 106. (0.00036) RY*( 4) N 8 s( 0.00%)p 1.00( 96.27%)d 0.04( 3.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0260 0.9808 0.0000 -0.1785 -0.0734 0.0000 0.0000 107. (0.00022) RY*( 5) N 8 s( 21.34%)p 0.05( 1.14%)d 3.63( 77.52%) 0.0000 -0.0019 0.4475 -0.1148 0.0044 0.0826 -0.0451 0.0508 0.0000 0.0000 -0.8408 0.0000 0.0000 0.2526 -0.0669 108. (0.00010) RY*( 6) N 8 s( 63.35%)p 0.03( 1.74%)d 0.55( 34.91%) 109. (0.00006) RY*( 7) N 8 s( 12.80%)p 0.21( 2.63%)d 6.61( 84.57%) 110. (0.00003) RY*( 8) N 8 s( 9.18%)p 0.02( 0.17%)d 9.87( 90.64%) 111. (0.00002) RY*( 9) N 8 s( 0.00%)p 1.00( 3.75%)d25.67( 96.25%) 112. (0.00001) RY*(10) N 8 s( 89.03%)p 0.00( 0.27%)d 0.12( 10.70%) 113. (0.00107) RY*( 1) H 9 s(100.00%) -0.0034 1.0000 114. (0.00088) RY*( 1) H 10 s(100.00%) -0.0018 1.0000 115. (0.00079) RY*( 1) H 11 s(100.00%) -0.0016 1.0000 116. (0.00193) RY*( 1) H 12 s(100.00%) -0.0042 1.0000 117. (0.00265) RY*( 1) O 13 s( 0.21%)p99.99( 99.73%)d 0.28( 0.06%) 0.0000 -0.0015 0.0370 -0.0277 0.0078 -0.7580 0.0093 -0.6500 0.0000 0.0000 -0.0186 0.0000 0.0000 0.0083 0.0136 118. (0.00025) RY*( 2) O 13 s( 0.00%)p 1.00( 97.67%)d 0.02( 2.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0162 0.9881 0.0000 0.0518 0.1436 0.0000 0.0000 119. (0.00023) RY*( 3) O 13 s( 23.88%)p 1.83( 43.62%)d 1.36( 32.50%) 0.0000 0.0177 0.4499 -0.1901 0.0279 0.4418 -0.0333 -0.4890 0.0000 0.0000 0.4961 0.0000 0.0000 0.1649 0.2274 120. (0.00007) RY*( 4) O 13 s( 84.78%)p 0.02( 1.32%)d 0.16( 13.90%) 121. (0.00006) RY*( 5) O 13 s( 30.74%)p 0.03( 1.02%)d 2.22( 68.23%) 122. (0.00004) RY*( 6) O 13 s( 36.43%)p 1.10( 39.95%)d 0.65( 23.62%) 123. (0.00001) RY*( 7) O 13 s( 0.00%)p 1.00( 0.40%)d99.99( 99.60%) 124. (0.00001) RY*( 8) O 13 s( 0.00%)p 1.00( 2.25%)d43.40( 97.75%) 125. (0.00001) RY*( 9) O 13 s( 18.49%)p 0.80( 14.76%)d 3.61( 66.74%) 126. (0.00001) RY*(10) O 13 s( 5.50%)p 0.03( 0.16%)d17.16( 94.34%) 127. (0.00155) RY*( 1) H 14 s(100.00%) -0.0012 1.0000 128. (0.00079) RY*( 1) H 15 s(100.00%) -0.0007 1.0000 129. (0.00079) RY*( 1) H 16 s(100.00%) -0.0007 1.0000 130. (0.05137) BD*( 1) C 1 - C 2 ( 49.13%) 0.7009* C 1 s( 26.65%)p 2.75( 73.30%)d 0.00( 0.05%) 0.0002 0.5162 -0.0053 0.0016 -0.8424 -0.0058 -0.1521 0.0096 0.0000 0.0000 0.0083 0.0000 0.0000 0.0192 -0.0099 ( 50.87%) -0.7132* C 2 s( 35.66%)p 1.80( 64.29%)d 0.00( 0.05%) -0.0001 0.5970 0.0156 -0.0003 0.7833 -0.0141 0.1699 0.0179 0.0000 0.0000 0.0052 0.0000 0.0000 0.0199 -0.0069 131. (0.00539) BD*( 1) C 1 - H 14 ( 37.42%) 0.6117* C 1 s( 25.10%)p 2.98( 74.85%)d 0.00( 0.06%) 0.0001 -0.5010 0.0004 0.0005 -0.1529 -0.0104 -0.8514 0.0063 0.0000 0.0000 -0.0048 0.0000 0.0000 0.0199 0.0117 ( 62.58%) -0.7911* H 14 s(100.00%) -1.0000 -0.0012 132. (0.00600) BD*( 1) C 1 - H 15 ( 37.29%) 0.6107* C 1 s( 24.11%)p 3.14( 75.83%)d 0.00( 0.06%) 0.0001 -0.4911 -0.0013 0.0004 -0.3646 -0.0123 0.3543 -0.0068 -0.7068 0.0020 0.0076 -0.0109 0.0161 0.0011 -0.0119 ( 62.71%) -0.7919* H 15 s(100.00%) -1.0000 -0.0007 133. (0.00600) BD*( 1) C 1 - H 16 ( 37.29%) 0.6107* C 1 s( 24.11%)p 3.14( 75.83%)d 0.00( 0.06%) 0.0001 -0.4911 -0.0013 0.0004 -0.3646 -0.0123 0.3543 -0.0068 0.7068 -0.0020 0.0076 0.0109 -0.0161 0.0011 -0.0119 ( 62.71%) -0.7919* H 16 s(100.00%) -1.0000 -0.0007 134. (0.07668) BD*( 1) C 2 - C 3 ( 52.21%) 0.7226* C 2 s( 33.98%)p 1.94( 65.96%)d 0.00( 0.06%) -0.0001 -0.5828 -0.0125 -0.0010 0.2788 -0.0002 0.7627 -0.0090 0.0000 0.0000 -0.0131 0.0000 0.0000 0.0188 0.0083 ( 47.79%) -0.6913* C 3 s( 31.58%)p 2.17( 68.37%)d 0.00( 0.04%) 0.0003 -0.5619 -0.0099 0.0018 -0.2736 0.0039 -0.7799 0.0258 0.0000 0.0000 -0.0118 0.0000 0.0000 0.0148 0.0089 135. (0.01049) BD*( 1) C 2 - O 13 ( 66.04%) 0.8127* C 2 s( 30.27%)p 2.30( 69.61%)d 0.00( 0.12%) -0.0001 0.5482 -0.0463 -0.0039 -0.5533 -0.0380 0.6207 0.0569 0.0000 0.0000 -0.0321 0.0000 0.0000 -0.0023 -0.0133 ( 33.96%) -0.5827* O 13 s( 42.86%)p 1.33( 56.80%)d 0.01( 0.34%) 0.0000 0.6546 -0.0110 -0.0007 0.5015 -0.0081 -0.5624 0.0061 0.0000 0.0000 -0.0518 0.0000 0.0000 -0.0070 -0.0266 136. (0.11371) BD*( 2) C 2 - O 13 ( 66.48%) 0.8153* C 2 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0291 0.0000 -0.0296 0.0280 0.0000 0.0000 ( 33.52%) -0.5790* O 13 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0120 0.0000 0.0373 -0.0433 0.0000 0.0000 137. (0.03150) BD*( 1) C 3 - C 4 ( 49.86%) 0.7061* C 3 s( 37.63%)p 1.66( 62.33%)d 0.00( 0.04%) 0.0001 -0.6134 -0.0025 0.0005 0.7706 0.0048 0.1711 -0.0125 0.0000 0.0000 -0.0071 0.0000 0.0000 -0.0162 0.0085 ( 50.14%) -0.7081* C 4 s( 33.79%)p 1.96( 66.17%)d 0.00( 0.04%) 0.0001 -0.5812 0.0040 -0.0027 -0.7944 -0.0037 -0.1740 -0.0188 0.0000 0.0000 -0.0040 0.0000 0.0000 -0.0170 0.0119 138. (0.32415) BD*( 2) C 3 - C 4 ( 49.28%) 0.7020* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 0.0067 0.0000 0.0140 0.0064 0.0000 0.0000 ( 50.72%) -0.7122* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0024 0.0000 -0.0194 0.0094 0.0000 0.0000 139. (0.02228) BD*( 1) C 3 - N 8 ( 58.87%) 0.7672* C 3 s( 30.77%)p 2.25( 69.17%)d 0.00( 0.06%) -0.0002 0.5542 -0.0253 0.0012 0.5739 0.0478 -0.6001 -0.0076 0.0000 0.0000 -0.0206 0.0000 0.0000 0.0014 -0.0114 ( 41.13%) -0.6414* N 8 s( 35.68%)p 1.80( 64.14%)d 0.01( 0.18%) -0.0001 0.5973 -0.0053 -0.0003 -0.5304 0.0056 0.5998 0.0150 0.0000 0.0000 -0.0317 0.0000 0.0000 0.0131 -0.0249 140. (0.01461) BD*( 1) C 4 - C 5 ( 50.05%) 0.7075* C 4 s( 35.09%)p 1.85( 64.87%)d 0.00( 0.04%) 0.0000 0.5923 -0.0120 0.0004 -0.2668 -0.0376 -0.7590 -0.0033 0.0000 0.0000 0.0070 0.0000 0.0000 -0.0152 -0.0109 ( 49.95%) -0.7067* C 5 s( 35.05%)p 1.85( 64.91%)d 0.00( 0.04%) 0.0000 0.5920 -0.0074 0.0012 0.2135 -0.0281 0.7760 0.0233 0.0000 0.0000 0.0114 0.0000 0.0000 -0.0126 -0.0114 141. (0.01585) BD*( 1) C 4 - H 12 ( 36.59%) 0.6049* C 4 s( 31.08%)p 2.22( 68.87%)d 0.00( 0.05%) -0.0004 0.5574 0.0112 -0.0026 -0.5447 0.0084 0.6260 -0.0120 0.0000 0.0000 -0.0180 0.0000 0.0000 -0.0034 -0.0116 ( 63.41%) -0.7963* H 12 s(100.00%) 1.0000 0.0042 142. (0.01589) BD*( 1) C 5 - C 6 ( 49.95%) 0.7067* C 5 s( 34.84%)p 1.87( 65.12%)d 0.00( 0.04%) 0.0000 -0.5902 0.0084 -0.0005 -0.5403 0.0133 0.5983 0.0346 0.0000 0.0000 0.0168 0.0000 0.0000 -0.0015 0.0111 ( 50.05%) -0.7075* C 6 s( 34.98%)p 1.86( 64.97%)d 0.00( 0.04%) 0.0000 -0.5914 0.0081 -0.0011 0.5808 0.0353 -0.5577 0.0111 0.0000 0.0000 0.0164 0.0000 0.0000 0.0028 0.0113 143. (0.30784) BD*( 2) C 5 - C 6 ( 51.32%) 0.7164* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0103 0.0000 0.0218 -0.0046 0.0000 0.0000 ( 48.68%) -0.6977* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0129 0.0000 -0.0024 0.0211 0.0000 0.0000 144. (0.01307) BD*( 1) C 5 - H 11 ( 37.57%) 0.6130* C 5 s( 30.07%)p 2.32( 69.87%)d 0.00( 0.05%) -0.0003 0.5483 0.0123 -0.0014 -0.8129 0.0161 -0.1941 0.0045 0.0000 0.0000 0.0088 0.0000 0.0000 0.0172 -0.0120 ( 62.43%) -0.7901* H 11 s(100.00%) 1.0000 0.0016 145. (0.02566) BD*( 1) C 6 - C 7 ( 49.08%) 0.7006* C 6 s( 34.49%)p 1.90( 65.47%)d 0.00( 0.04%) 0.0001 -0.5872 0.0066 -0.0010 -0.7844 -0.0244 -0.1953 0.0253 0.0000 0.0000 -0.0115 0.0000 0.0000 -0.0128 0.0115 ( 50.92%) -0.7136* C 7 s( 38.10%)p 1.62( 61.85%)d 0.00( 0.05%) -0.0001 -0.6173 0.0003 -0.0018 0.7593 0.0040 0.2017 0.0366 0.0000 0.0000 -0.0075 0.0000 0.0000 -0.0177 0.0090 146. (0.01256) BD*( 1) C 6 - H 10 ( 37.66%) 0.6136* C 6 s( 30.49%)p 2.28( 69.46%)d 0.00( 0.05%) -0.0003 0.5520 0.0108 -0.0020 -0.2123 0.0041 -0.8058 0.0143 0.0000 0.0000 0.0090 0.0000 0.0000 -0.0165 -0.0121 ( 62.34%) -0.7896* H 10 s(100.00%) 1.0000 0.0018 147. (0.01436) BD*( 1) C 7 - N 8 ( 59.73%) 0.7728* C 7 s( 31.18%)p 2.20( 68.75%)d 0.00( 0.06%) 0.0000 0.5578 -0.0252 -0.0007 0.2416 0.0584 0.7904 0.0306 0.0000 0.0000 0.0132 0.0000 0.0000 -0.0181 -0.0120 ( 40.27%) -0.6346* N 8 s( 35.91%)p 1.78( 63.90%)d 0.01( 0.19%) -0.0001 0.5991 -0.0113 -0.0002 -0.2008 0.0250 -0.7731 -0.0199 0.0000 0.0000 0.0309 0.0000 0.0000 -0.0178 -0.0250 148. (0.36478) BD*( 2) C 7 - N 8 ( 57.84%) 0.7605* C 7 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0109 0.0000 -0.0029 0.0258 0.0000 0.0000 ( 42.16%) -0.6493* N 8 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0170 0.0000 -0.0450 -0.0179 0.0000 0.0000 149. (0.02079) BD*( 1) C 7 - H 9 ( 38.31%) 0.6190* C 7 s( 30.69%)p 2.26( 69.25%)d 0.00( 0.06%) -0.0004 0.5537 0.0157 -0.0013 0.6014 -0.0073 -0.5745 0.0272 0.0000 0.0000 -0.0221 0.0000 0.0000 0.0006 -0.0111 ( 61.69%) -0.7854* H 9 s(100.00%) 1.0000 0.0034 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 189.6 -- -- -- 90.0 13.7 4.1 2. BD ( 1) C 1 - H 14 90.0 80.6 90.0 79.1 1.5 -- -- -- 3. BD ( 1) C 1 - H 15 36.9 315.3 36.0 317.3 1.5 -- -- -- 4. BD ( 1) C 1 - H 16 143.1 315.3 144.0 317.3 1.5 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 251.9 90.0 249.7 2.2 90.0 70.3 1.6 7. BD ( 2) C 2 - O 13 90.0 131.9 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 191.2 -- -- -- 90.0 13.6 2.4 9. BD ( 2) C 3 - C 4 90.0 191.2 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 3 - N 8 90.0 314.5 90.0 315.7 1.2 90.0 130.5 4.0 11. BD ( 1) C 4 - C 5 90.0 252.7 90.0 248.2 4.5 90.0 76.9 4.2 13. BD ( 1) C 5 - C 6 90.0 314.1 90.0 309.8 4.3 90.0 138.4 4.4 14. BD ( 2) C 5 - C 6 90.0 314.1 0.0 0.0 90.0 0.0 0.0 90.0 16. BD ( 1) C 6 - C 7 90.0 15.5 90.0 11.9 3.7 90.0 197.3 1.8 18. BD ( 1) C 7 - N 8 90.0 72.1 90.0 69.9 2.1 90.0 257.5 5.4 19. BD ( 2) C 7 - N 8 90.0 72.1 0.0 0.0 90.0 0.0 0.0 90.0 20. BD ( 1) C 7 - H 9 90.0 315.9 90.0 317.4 1.4 -- -- -- 30. LP ( 1) N 8 -- -- 90.0 13.3 -- -- -- -- 31. LP ( 1) O 13 -- -- 90.0 129.9 -- -- -- -- 32. LP ( 2) O 13 -- -- 90.0 221.0 -- -- -- -- 136. BD*( 2) C 2 - O 13 90.0 131.9 0.0 0.0 90.0 0.0 0.0 90.0 138. BD*( 2) C 3 - C 4 90.0 191.2 0.0 0.0 90.0 0.0 0.0 90.0 143. BD*( 2) C 5 - C 6 90.0 314.1 0.0 0.0 90.0 0.0 0.0 90.0 148. BD*( 2) C 7 - N 8 90.0 72.1 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 53. RY*( 1) C 3 1.49 1.55 0.043 1. BD ( 1) C 1 - C 2 /117. RY*( 1) O 13 1.00 1.84 0.038 1. BD ( 1) C 1 - C 2 /132. BD*( 1) C 1 - H 15 0.54 1.08 0.022 1. BD ( 1) C 1 - C 2 /133. BD*( 1) C 1 - H 16 0.54 1.08 0.022 1. BD ( 1) C 1 - C 2 /135. BD*( 1) C 2 - O 13 0.53 1.23 0.023 1. BD ( 1) C 1 - C 2 /137. BD*( 1) C 3 - C 4 2.19 1.19 0.046 2. BD ( 1) C 1 - H 14 /134. BD*( 1) C 2 - C 3 3.95 0.92 0.055 2. BD ( 1) C 1 - H 14 /135. BD*( 1) C 2 - O 13 0.72 1.10 0.025 3. BD ( 1) C 1 - H 15 /135. BD*( 1) C 2 - O 13 1.93 1.10 0.041 3. BD ( 1) C 1 - H 15 /136. BD*( 2) C 2 - O 13 4.83 0.52 0.046 4. BD ( 1) C 1 - H 16 /135. BD*( 1) C 2 - O 13 1.93 1.10 0.041 4. BD ( 1) C 1 - H 16 /136. BD*( 2) C 2 - O 13 4.83 0.52 0.046 5. BD ( 1) C 2 - C 3 / 33. RY*( 1) C 1 0.70 1.46 0.029 5. BD ( 1) C 2 - C 3 / 63. RY*( 1) C 4 1.66 1.87 0.050 5. BD ( 1) C 2 - C 3 /103. RY*( 1) N 8 0.96 1.55 0.035 5. BD ( 1) C 2 - C 3 /117. RY*( 1) O 13 1.06 1.86 0.040 5. BD ( 1) C 2 - C 3 /131. BD*( 1) C 1 - H 14 0.92 1.12 0.029 5. BD ( 1) C 2 - C 3 /137. BD*( 1) C 3 - C 4 1.45 1.21 0.037 5. BD ( 1) C 2 - C 3 /139. BD*( 1) C 3 - N 8 0.98 1.18 0.030 5. BD ( 1) C 2 - C 3 /140. BD*( 1) C 4 - C 5 2.30 1.22 0.047 5. BD ( 1) C 2 - C 3 /147. BD*( 1) C 7 - N 8 3.25 1.19 0.056 6. BD ( 1) C 2 - O 13 / 43. RY*( 1) C 2 1.53 1.86 0.048 6. BD ( 1) C 2 - O 13 /130. BD*( 1) C 1 - C 2 0.72 1.47 0.029 6. BD ( 1) C 2 - O 13 /134. BD*( 1) C 2 - C 3 0.60 1.49 0.027 6. BD ( 1) C 2 - O 13 /139. BD*( 1) C 3 - N 8 1.16 1.59 0.039 7. BD ( 2) C 2 - O 13 /132. BD*( 1) C 1 - H 15 1.47 0.82 0.031 7. BD ( 2) C 2 - O 13 /133. BD*( 1) C 1 - H 16 1.47 0.82 0.031 7. BD ( 2) C 2 - O 13 /138. BD*( 2) C 3 - C 4 4.18 0.39 0.039 8. BD ( 1) C 3 - C 4 / 43. RY*( 1) C 2 1.56 1.50 0.043 8. BD ( 1) C 3 - C 4 / 73. RY*( 1) C 5 0.70 1.97 0.033 8. BD ( 1) C 3 - C 4 / 74. RY*( 2) C 5 1.49 1.39 0.041 8. BD ( 1) C 3 - C 4 /104. RY*( 2) N 8 0.73 1.98 0.034 8. BD ( 1) C 3 - C 4 /130. BD*( 1) C 1 - C 2 1.57 1.11 0.038 8. BD ( 1) C 3 - C 4 /134. BD*( 1) C 2 - C 3 1.72 1.13 0.040 8. BD ( 1) C 3 - C 4 /139. BD*( 1) C 3 - N 8 1.86 1.23 0.043 8. BD ( 1) C 3 - C 4 /140. BD*( 1) C 4 - C 5 2.19 1.28 0.047 8. BD ( 1) C 3 - C 4 /141. BD*( 1) C 4 - H 12 1.23 1.19 0.034 8. BD ( 1) C 3 - C 4 /144. BD*( 1) C 5 - H 11 2.62 1.17 0.050 9. BD ( 2) C 3 - C 4 / 77. RY*( 5) C 5 1.47 1.04 0.039 9. BD ( 2) C 3 - C 4 /106. RY*( 4) N 8 1.06 1.10 0.034 9. BD ( 2) C 3 - C 4 /136. BD*( 2) C 2 - O 13 14.99 0.28 0.063 9. BD ( 2) C 3 - C 4 /143. BD*( 2) C 5 - C 6 20.93 0.28 0.069 9. BD ( 2) C 3 - C 4 /148. BD*( 2) C 7 - N 8 18.82 0.26 0.063 10. BD ( 1) C 3 - N 8 / 94. RY*( 2) C 7 3.19 1.85 0.069 10. BD ( 1) C 3 - N 8 /134. BD*( 1) C 2 - C 3 0.67 1.25 0.026 10. BD ( 1) C 3 - N 8 /135. BD*( 1) C 2 - O 13 1.14 1.43 0.036 10. BD ( 1) C 3 - N 8 /137. BD*( 1) C 3 - C 4 2.26 1.39 0.050 10. BD ( 1) C 3 - N 8 /141. BD*( 1) C 4 - H 12 1.30 1.31 0.037 10. BD ( 1) C 3 - N 8 /147. BD*( 1) C 7 - N 8 1.19 1.36 0.036 10. BD ( 1) C 3 - N 8 /149. BD*( 1) C 7 - H 9 2.24 1.29 0.048 11. BD ( 1) C 4 - C 5 / 53. RY*( 1) C 3 1.35 1.64 0.042 11. BD ( 1) C 4 - C 5 / 54. RY*( 2) C 3 0.64 1.91 0.031 11. BD ( 1) C 4 - C 5 / 83. RY*( 1) C 6 1.10 1.96 0.042 11. BD ( 1) C 4 - C 5 / 84. RY*( 2) C 6 0.75 1.42 0.029 11. BD ( 1) C 4 - C 5 /134. BD*( 1) C 2 - C 3 3.10 1.13 0.054 11. BD ( 1) C 4 - C 5 /137. BD*( 1) C 3 - C 4 2.50 1.27 0.050 11. BD ( 1) C 4 - C 5 /141. BD*( 1) C 4 - H 12 1.30 1.19 0.035 11. BD ( 1) C 4 - C 5 /142. BD*( 1) C 5 - C 6 2.35 1.27 0.049 11. BD ( 1) C 4 - C 5 /144. BD*( 1) C 5 - H 11 1.08 1.17 0.032 11. BD ( 1) C 4 - C 5 /146. BD*( 1) C 6 - H 10 2.46 1.17 0.048 12. BD ( 1) C 4 - H 12 / 54. RY*( 2) C 3 1.40 1.73 0.044 12. BD ( 1) C 4 - H 12 / 73. RY*( 1) C 5 1.05 1.79 0.039 12. BD ( 1) C 4 - H 12 /137. BD*( 1) C 3 - C 4 1.15 1.09 0.032 12. BD ( 1) C 4 - H 12 /139. BD*( 1) C 3 - N 8 5.35 1.06 0.067 12. BD ( 1) C 4 - H 12 /140. BD*( 1) C 4 - C 5 0.94 1.10 0.029 12. BD ( 1) C 4 - H 12 /142. BD*( 1) C 5 - C 6 3.33 1.09 0.054 13. BD ( 1) C 5 - C 6 / 64. RY*( 2) C 4 1.95 1.51 0.049 13. BD ( 1) C 5 - C 6 / 93. RY*( 1) C 7 1.67 1.58 0.046 13. BD ( 1) C 5 - C 6 /140. BD*( 1) C 4 - C 5 2.38 1.28 0.049 13. BD ( 1) C 5 - C 6 /141. BD*( 1) C 4 - H 12 2.46 1.19 0.048 13. BD ( 1) C 5 - C 6 /144. BD*( 1) C 5 - H 11 1.07 1.17 0.032 13. BD ( 1) C 5 - C 6 /145. BD*( 1) C 6 - C 7 2.06 1.27 0.046 13. BD ( 1) C 5 - C 6 /146. BD*( 1) C 6 - H 10 1.15 1.17 0.033 13. BD ( 1) C 5 - C 6 /149. BD*( 1) C 7 - H 9 2.28 1.18 0.046 14. BD ( 2) C 5 - C 6 / 67. RY*( 5) C 4 1.48 1.02 0.038 14. BD ( 2) C 5 - C 6 / 87. RY*( 5) C 6 0.55 1.27 0.026 14. BD ( 2) C 5 - C 6 / 97. RY*( 5) C 7 1.45 1.36 0.044 14. BD ( 2) C 5 - C 6 /138. BD*( 2) C 3 - C 4 18.96 0.29 0.067 14. BD ( 2) C 5 - C 6 /148. BD*( 2) C 7 - N 8 27.32 0.27 0.076 15. BD ( 1) C 5 - H 11 / 63. RY*( 1) C 4 0.92 1.76 0.036 15. BD ( 1) C 5 - H 11 / 83. RY*( 1) C 6 1.06 1.79 0.039 15. BD ( 1) C 5 - H 11 /137. BD*( 1) C 3 - C 4 3.38 1.10 0.055 15. BD ( 1) C 5 - H 11 /140. BD*( 1) C 4 - C 5 0.84 1.11 0.027 15. BD ( 1) C 5 - H 11 /142. BD*( 1) C 5 - C 6 0.77 1.10 0.026 15. BD ( 1) C 5 - H 11 /145. BD*( 1) C 6 - C 7 3.30 1.09 0.054 16. BD ( 1) C 6 - C 7 / 73. RY*( 1) C 5 0.70 1.98 0.033 16. BD ( 1) C 6 - C 7 / 74. RY*( 2) C 5 1.37 1.40 0.039 16. BD ( 1) C 6 - C 7 /104. RY*( 2) N 8 1.36 1.98 0.046 16. BD ( 1) C 6 - C 7 /142. BD*( 1) C 5 - C 6 2.20 1.28 0.047 16. BD ( 1) C 6 - C 7 /144. BD*( 1) C 5 - H 11 2.60 1.18 0.049 16. BD ( 1) C 6 - C 7 /146. BD*( 1) C 6 - H 10 1.13 1.18 0.033 16. BD ( 1) C 6 - C 7 /147. BD*( 1) C 7 - N 8 1.09 1.25 0.033 16. BD ( 1) C 6 - C 7 /149. BD*( 1) C 7 - H 9 1.08 1.18 0.032 17. BD ( 1) C 6 - H 10 / 73. RY*( 1) C 5 1.13 1.80 0.040 17. BD ( 1) C 6 - H 10 / 94. RY*( 2) C 7 0.97 1.57 0.035 17. BD ( 1) C 6 - H 10 /140. BD*( 1) C 4 - C 5 3.31 1.11 0.054 17. BD ( 1) C 6 - H 10 /142. BD*( 1) C 5 - C 6 0.84 1.10 0.027 17. BD ( 1) C 6 - H 10 /145. BD*( 1) C 6 - C 7 0.72 1.09 0.025 17. BD ( 1) C 6 - H 10 /147. BD*( 1) C 7 - N 8 4.36 1.08 0.061 18. BD ( 1) C 7 - N 8 / 53. RY*( 1) C 3 0.85 1.75 0.035 18. BD ( 1) C 7 - N 8 / 54. RY*( 2) C 3 2.43 2.03 0.063 18. BD ( 1) C 7 - N 8 / 84. RY*( 2) C 6 1.31 1.54 0.040 18. BD ( 1) C 7 - N 8 /134. BD*( 1) C 2 - C 3 3.26 1.25 0.058 18. BD ( 1) C 7 - N 8 /139. BD*( 1) C 3 - N 8 1.36 1.36 0.038 18. BD ( 1) C 7 - N 8 /145. BD*( 1) C 6 - C 7 1.36 1.38 0.039 18. BD ( 1) C 7 - N 8 /146. BD*( 1) C 6 - H 10 1.52 1.29 0.040 19. BD ( 2) C 7 - N 8 / 56. RY*( 4) C 3 1.40 2.23 0.054 19. BD ( 2) C 7 - N 8 / 87. RY*( 5) C 6 1.15 1.31 0.037 19. BD ( 2) C 7 - N 8 /138. BD*( 2) C 3 - C 4 24.36 0.33 0.081 19. BD ( 2) C 7 - N 8 /143. BD*( 2) C 5 - C 6 13.95 0.32 0.060 20. BD ( 1) C 7 - H 9 / 83. RY*( 1) C 6 0.95 1.79 0.037 20. BD ( 1) C 7 - H 9 /103. RY*( 1) N 8 1.12 1.43 0.036 20. BD ( 1) C 7 - H 9 /139. BD*( 1) C 3 - N 8 4.76 1.06 0.063 20. BD ( 1) C 7 - H 9 /142. BD*( 1) C 5 - C 6 3.60 1.09 0.056 21. CR ( 1) C 1 / 44. RY*( 2) C 2 0.95 11.50 0.094 21. CR ( 1) C 1 /134. BD*( 1) C 2 - C 3 0.53 10.47 0.068 21. CR ( 1) C 1 /135. BD*( 1) C 2 - O 13 0.57 10.65 0.070 22. CR ( 1) C 2 / 34. RY*( 2) C 1 1.01 11.02 0.094 22. CR ( 1) C 2 / 54. RY*( 2) C 3 0.92 11.35 0.091 22. CR ( 1) C 2 /137. BD*( 1) C 3 - C 4 0.60 10.71 0.072 22. CR ( 1) C 2 /139. BD*( 1) C 3 - N 8 0.51 10.67 0.066 23. CR ( 1) C 3 / 44. RY*( 2) C 2 1.05 11.54 0.098 23. CR ( 1) C 3 / 64. RY*( 2) C 4 1.68 10.89 0.121 23. CR ( 1) C 3 /104. RY*( 2) N 8 0.73 11.36 0.081 23. CR ( 1) C 3 /140. BD*( 1) C 4 - C 5 0.63 10.66 0.073 23. CR ( 1) C 3 /141. BD*( 1) C 4 - H 12 0.59 10.57 0.071 23. CR ( 1) C 3 /147. BD*( 1) C 7 - N 8 1.29 10.63 0.105 24. CR ( 1) C 4 / 53. RY*( 1) C 3 1.17 10.98 0.101 24. CR ( 1) C 4 / 54. RY*( 2) C 3 0.88 11.26 0.089 24. CR ( 1) C 4 / 74. RY*( 2) C 5 1.66 10.74 0.119 24. CR ( 1) C 4 /116. RY*( 1) H 12 0.54 10.64 0.068 24. CR ( 1) C 4 /134. BD*( 1) C 2 - C 3 0.80 10.48 0.083 24. CR ( 1) C 4 /139. BD*( 1) C 3 - N 8 0.95 10.59 0.090 24. CR ( 1) C 4 /142. BD*( 1) C 5 - C 6 0.67 10.62 0.076 24. CR ( 1) C 4 /144. BD*( 1) C 5 - H 11 0.67 10.52 0.075 25. CR ( 1) C 5 / 63. RY*( 1) C 4 0.77 11.30 0.084 25. CR ( 1) C 5 / 64. RY*( 2) C 4 0.89 10.87 0.088 25. CR ( 1) C 5 / 84. RY*( 2) C 6 1.74 10.78 0.122 25. CR ( 1) C 5 /137. BD*( 1) C 3 - C 4 0.66 10.63 0.075 25. CR ( 1) C 5 /141. BD*( 1) C 4 - H 12 0.71 10.55 0.078 25. CR ( 1) C 5 /145. BD*( 1) C 6 - C 7 0.61 10.63 0.072 25. CR ( 1) C 5 /146. BD*( 1) C 6 - H 10 0.70 10.53 0.077 26. CR ( 1) C 6 / 74. RY*( 2) C 5 1.62 10.75 0.118 26. CR ( 1) C 6 / 93. RY*( 1) C 7 0.73 10.94 0.080 26. CR ( 1) C 6 / 94. RY*( 2) C 7 1.22 11.10 0.104 26. CR ( 1) C 6 /140. BD*( 1) C 4 - C 5 0.66 10.64 0.075 26. CR ( 1) C 6 /144. BD*( 1) C 5 - H 11 0.68 10.53 0.076 26. CR ( 1) C 6 /147. BD*( 1) C 7 - N 8 0.66 10.61 0.075 26. CR ( 1) C 6 /149. BD*( 1) C 7 - H 9 0.62 10.53 0.072 27. CR ( 1) C 7 / 83. RY*( 1) C 6 0.64 11.35 0.076 27. CR ( 1) C 7 / 84. RY*( 2) C 6 1.27 10.81 0.105 27. CR ( 1) C 7 /104. RY*( 2) N 8 0.83 11.37 0.086 27. CR ( 1) C 7 /139. BD*( 1) C 3 - N 8 1.43 10.62 0.111 27. CR ( 1) C 7 /142. BD*( 1) C 5 - C 6 0.67 10.66 0.076 27. CR ( 1) C 7 /146. BD*( 1) C 6 - H 10 0.65 10.56 0.074 28. CR ( 1) N 8 / 53. RY*( 1) C 3 3.15 15.07 0.195 28. CR ( 1) N 8 / 93. RY*( 1) C 7 2.53 15.01 0.174 28. CR ( 1) N 8 /137. BD*( 1) C 3 - C 4 0.86 14.70 0.101 28. CR ( 1) N 8 /145. BD*( 1) C 6 - C 7 0.66 14.70 0.088 29. CR ( 1) O 13 / 43. RY*( 1) C 2 5.97 19.66 0.307 29. CR ( 1) O 13 /130. BD*( 1) C 1 - C 2 0.56 19.27 0.094 30. LP ( 1) N 8 / 53. RY*( 1) C 3 4.00 1.27 0.065 30. LP ( 1) N 8 / 54. RY*( 2) C 3 0.53 1.55 0.026 30. LP ( 1) N 8 / 93. RY*( 1) C 7 3.69 1.22 0.061 30. LP ( 1) N 8 /134. BD*( 1) C 2 - C 3 2.88 0.77 0.042 30. LP ( 1) N 8 /137. BD*( 1) C 3 - C 4 10.19 0.90 0.087 30. LP ( 1) N 8 /145. BD*( 1) C 6 - C 7 9.59 0.90 0.084 30. LP ( 1) N 8 /149. BD*( 1) C 7 - H 9 2.88 0.81 0.044 31. LP ( 1) O 13 / 43. RY*( 1) C 2 15.62 1.47 0.136 31. LP ( 1) O 13 /130. BD*( 1) C 1 - C 2 1.60 1.08 0.037 31. LP ( 1) O 13 /134. BD*( 1) C 2 - C 3 1.84 1.10 0.041 32. LP ( 2) O 13 / 44. RY*( 2) C 2 1.36 1.71 0.044 32. LP ( 2) O 13 / 46. RY*( 4) C 2 1.81 2.28 0.059 32. LP ( 2) O 13 /130. BD*( 1) C 1 - C 2 19.68 0.66 0.103 32. LP ( 2) O 13 /134. BD*( 1) C 2 - C 3 20.57 0.68 0.106 32. LP ( 2) O 13 /139. BD*( 1) C 3 - N 8 0.65 0.78 0.021 136. BD*( 2) C 2 - O 13 / 51. RY*( 9) C 2 0.64 1.53 0.117 136. BD*( 2) C 2 - O 13 /118. RY*( 2) O 13 0.60 1.00 0.092 138. BD*( 2) C 3 - C 4 / 58. RY*( 6) C 3 0.91 0.83 0.061 138. BD*( 2) C 3 - C 4 / 67. RY*( 5) C 4 1.89 0.73 0.082 143. BD*( 2) C 5 - C 6 / 77. RY*( 5) C 5 1.63 0.77 0.081 143. BD*( 2) C 5 - C 6 / 85. RY*( 3) C 6 0.86 1.61 0.085 143. BD*( 2) C 5 - C 6 / 87. RY*( 5) C 6 0.53 0.99 0.052 148. BD*( 2) C 7 - N 8 / 87. RY*( 5) C 6 0.62 1.00 0.052 148. BD*( 2) C 7 - N 8 / 95. RY*( 3) C 7 1.64 1.68 0.110 148. BD*( 2) C 7 - N 8 /106. RY*( 4) N 8 1.77 0.84 0.081 148. BD*( 2) C 7 - N 8 /138. BD*( 2) C 3 - C 4 115.56 0.02 0.079 148. BD*( 2) C 7 - N 8 /143. BD*( 2) C 5 - C 6 191.93 0.02 0.085 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H7NO) 1. BD ( 1) C 1 - C 2 1.99085 -0.63123 137(v),53(v),117(v),132(g) 133(g),135(g) 2. BD ( 1) C 1 - H 14 1.98887 -0.49851 134(v),135(v) 3. BD ( 1) C 1 - H 15 1.97164 -0.49903 136(v),135(v) 4. BD ( 1) C 1 - H 16 1.97164 -0.49903 136(v),135(v) 5. BD ( 1) C 2 - C 3 1.98092 -0.65059 147(v),140(v),63(v),137(g) 117(v),139(g),103(v),131(v) 33(v) 6. BD ( 1) C 2 - O 13 1.99624 -1.06917 43(g),139(v),130(g),134(g) 7. BD ( 2) C 2 - O 13 1.97084 -0.36892 138(v),132(v),133(v) 8. BD ( 1) C 3 - C 4 1.98095 -0.70922 144(v),140(g),139(g),134(g) 130(v),43(v),74(v),141(g) 104(v),73(v) 9. BD ( 2) C 3 - C 4 1.59869 -0.26064 143(v),148(v),136(v),77(v) 106(v) 10. BD ( 1) C 3 - N 8 1.98415 -0.82847 94(v),137(g),149(v),141(v) 147(g),135(v),134(g) 11. BD ( 1) C 4 - C 5 1.98050 -0.71143 134(v),137(g),146(v),142(g) 53(v),141(g),83(v),144(g) 84(v),54(v) 12. BD ( 1) C 4 - H 12 1.97974 -0.53049 139(v),142(v),54(v),137(g) 73(v),140(g) 13. BD ( 1) C 5 - C 6 1.98154 -0.71229 141(v),140(g),149(v),145(g) 64(v),93(v),146(g),144(g) 14. BD ( 2) C 5 - C 6 1.63243 -0.26596 148(v),138(v),67(v),97(v) 87(g) 15. BD ( 1) C 5 - H 11 1.98371 -0.54165 137(v),145(v),83(v),63(v) 140(g),142(g) 16. BD ( 1) C 6 - C 7 1.98674 -0.71588 144(v),142(g),74(v),104(v) 146(g),147(g),149(g),73(v) 17. BD ( 1) C 6 - H 10 1.98242 -0.54208 147(v),140(v),73(v),94(v) 142(g),145(g) 18. BD ( 1) C 7 - N 8 1.98619 -0.82999 134(v),54(v),146(v),145(g) 139(g),84(v),53(v) 19. BD ( 2) C 7 - N 8 1.71781 -0.30416 138(v),143(v),56(v),87(v) 20. BD ( 1) C 7 - H 9 1.98323 -0.53464 139(v),142(v),103(v),83(v) 21. CR ( 1) C 1 1.99937 -10.05186 44(v),135(v),134(v) 22. CR ( 1) C 2 1.99931 -10.14890 34(v),54(v),137(v),139(v) 23. CR ( 1) C 3 1.99901 -10.09448 64(v),147(v),44(v),104(v) 140(v),141(v) 24. CR ( 1) C 4 1.99904 -10.05987 74(v),53(v),139(v),54(v) 134(v),144(v),142(v),116(v) 25. CR ( 1) C 5 1.99910 -10.07316 84(v),64(v),63(v),141(v) 146(v),137(v),145(v) 26. CR ( 1) C 6 1.99909 -10.06939 74(v),94(v),93(v),144(v) 140(v),147(v),149(v) 27. CR ( 1) C 7 1.99921 -10.09965 139(v),84(v),104(v),142(v) 146(v),83(v) 28. CR ( 1) N 8 1.99942 -14.14714 53(v),93(v),137(v),145(v) 29. CR ( 1) O 13 1.99980 -18.87189 43(v),130(v),134(v) 30. LP ( 1) N 8 1.92272 -0.34782 137(v),145(v),53(v),93(v) 149(v),134(v),54(v) 31. LP ( 1) O 13 1.97834 -0.68001 43(v),134(v),130(v) 32. LP ( 2) O 13 1.89165 -0.25681 134(v),130(v),46(v),44(v) 139(r) 33. RY*( 1) C 1 0.00247 0.81264 34. RY*( 2) C 1 0.00092 0.86783 35. RY*( 3) C 1 0.00030 1.43346 36. RY*( 4) C 1 0.00018 1.34259 37. RY*( 5) C 1 0.00006 2.07478 38. RY*( 6) C 1 0.00001 4.15115 39. RY*( 7) C 1 0.00000 1.24723 40. RY*( 8) C 1 0.00001 1.90564 41. RY*( 9) C 1 0.00001 2.00505 42. RY*( 10) C 1 0.00001 2.09815 43. RY*( 1) C 2 0.01782 0.79297 44. RY*( 2) C 2 0.00485 1.44874 45. RY*( 3) C 2 0.00195 1.31277 46. RY*( 4) C 2 0.00164 2.01966 47. RY*( 5) C 2 0.00088 1.55161 48. RY*( 6) C 2 0.00047 1.86489 49. RY*( 7) C 2 0.00030 2.16367 50. RY*( 8) C 2 0.00012 3.77305 51. RY*( 9) C 2 0.00002 1.55401 52. RY*( 10) C 2 0.00001 2.34129 53. RY*( 1) C 3 0.00929 0.92373 54. RY*( 2) C 3 0.00561 1.20301 55. RY*( 3) C 3 0.00129 1.59728 56. RY*( 4) C 3 0.00112 1.92701 57. RY*( 5) C 3 0.00051 2.35101 58. RY*( 6) C 3 0.00049 0.85485 59. RY*( 7) C 3 0.00027 1.87139 60. RY*( 8) C 3 0.00015 2.86999 61. RY*( 9) C 3 0.00007 3.29070 62. RY*( 10) C 3 0.00002 2.40627 63. RY*( 1) C 4 0.00492 1.22326 64. RY*( 2) C 4 0.00370 0.79372 65. RY*( 3) C 4 0.00049 1.89382 66. RY*( 4) C 4 0.00041 1.00125 67. RY*( 5) C 4 0.00030 0.75012 68. RY*( 6) C 4 0.00010 2.41437 69. RY*( 7) C 4 0.00006 2.35552 70. RY*( 8) C 4 0.00005 3.58392 71. RY*( 9) C 4 0.00000 1.69853 72. RY*( 10) C 4 0.00001 2.79195 73. RY*( 1) C 5 0.00493 1.26066 74. RY*( 2) C 5 0.00282 0.68093 75. RY*( 3) C 5 0.00061 1.88788 76. RY*( 4) C 5 0.00031 1.02845 77. RY*( 5) C 5 0.00020 0.78252 78. RY*( 6) C 5 0.00010 2.36650 79. RY*( 7) C 5 0.00005 3.69193 80. RY*( 8) C 5 0.00002 2.16236 81. RY*( 9) C 5 0.00000 1.62380 82. RY*( 10) C 5 0.00001 2.70488 83. RY*( 1) C 6 0.00408 1.25046 84. RY*( 2) C 6 0.00224 0.70864 85. RY*( 3) C 6 0.00057 1.62876 86. RY*( 4) C 6 0.00033 0.96509 87. RY*( 5) C 6 0.00029 1.00409 88. RY*( 6) C 6 0.00009 2.35271 89. RY*( 7) C 6 0.00004 3.42551 90. RY*( 8) C 6 0.00005 2.20600 91. RY*( 9) C 6 0.00000 1.66959 92. RY*( 10) C 6 0.00001 3.00227 93. RY*( 1) C 7 0.00722 0.86719 94. RY*( 2) C 7 0.00507 1.02615 95. RY*( 3) C 7 0.00132 1.68047 96. RY*( 4) C 7 0.00058 1.77065 97. RY*( 5) C 7 0.00043 1.09704 98. RY*( 6) C 7 0.00027 1.66787 99. RY*( 7) C 7 0.00010 3.39443 100. RY*( 8) C 7 0.00002 2.57029 101. RY*( 9) C 7 0.00000 1.71291 102. RY*( 10) C 7 0.00000 2.55255 103. RY*( 1) N 8 0.00487 0.89879 104. RY*( 2) N 8 0.00202 1.26887 105. RY*( 3) N 8 0.00040 1.76369 106. RY*( 4) N 8 0.00036 0.84218 107. RY*( 5) N 8 0.00022 2.25257 108. RY*( 6) N 8 0.00010 1.99250 109. RY*( 7) N 8 0.00006 2.03300 110. RY*( 8) N 8 0.00003 2.40335 111. RY*( 9) N 8 0.00002 1.75583 112. RY*( 10) N 8 0.00001 3.68871 113. RY*( 1) H 9 0.00107 0.55702 114. RY*( 1) H 10 0.00088 0.54523 115. RY*( 1) H 11 0.00079 0.54402 116. RY*( 1) H 12 0.00193 0.58125 117. RY*( 1) O 13 0.00265 1.20697 118. RY*( 2) O 13 0.00025 1.02501 119. RY*( 3) O 13 0.00023 1.89277 120. RY*( 4) O 13 0.00007 2.32071 121. RY*( 5) O 13 0.00006 2.37123 122. RY*( 6) O 13 0.00004 1.62999 123. RY*( 7) O 13 0.00001 1.82717 124. RY*( 8) O 13 0.00001 1.84076 125. RY*( 9) O 13 0.00001 2.91430 126. RY*( 10) O 13 0.00001 1.98996 127. RY*( 1) H 14 0.00155 0.64952 128. RY*( 1) H 15 0.00079 0.66145 129. RY*( 1) H 16 0.00079 0.66145 130. BD*( 1) C 1 - C 2 0.05137 0.40020 131. BD*( 1) C 1 - H 14 0.00539 0.46540 132. BD*( 1) C 1 - H 15 0.00600 0.44889 133. BD*( 1) C 1 - H 16 0.00600 0.44889 134. BD*( 1) C 2 - C 3 0.07668 0.41906 135. BD*( 1) C 2 - O 13 0.01049 0.59734 136. BD*( 2) C 2 - O 13 0.11371 0.02125 138(v),51(g),118(g) 137. BD*( 1) C 3 - C 4 0.03150 0.55712 138. BD*( 2) C 3 - C 4 0.32415 0.02288 136(v),143(v),148(v),67(g) 58(g) 139. BD*( 1) C 3 - N 8 0.02228 0.52525 140. BD*( 1) C 4 - C 5 0.01461 0.57038 141. BD*( 1) C 4 - H 12 0.01585 0.47796 142. BD*( 1) C 5 - C 6 0.01589 0.55964 143. BD*( 2) C 5 - C 6 0.30784 0.01540 138(v),148(v),77(g),85(g) 87(g) 144. BD*( 1) C 5 - H 11 0.01307 0.46004 145. BD*( 1) C 6 - C 7 0.02566 0.55277 146. BD*( 1) C 6 - H 10 0.01256 0.46019 147. BD*( 1) C 7 - N 8 0.01436 0.53571 148. BD*( 2) C 7 - N 8 0.36478 -0.00037 143(v),138(v),106(g),95(g) 87(v) 149. BD*( 1) C 7 - H 9 0.02079 0.46338 ------------------------------- Total Lewis 62.43518 ( 97.5550%) Valence non-Lewis 1.45297 ( 2.2703%) Rydberg non-Lewis 0.11185 ( 0.1748%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C7H7N1O1\BESSELMAN\08-Apr-2019 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \C7H7ON anti 2-acetylpyridine\\0,1\C\C,1,1.51283704\C,2,1.508616701,1, 117.7122733\C,3,1.400024316,2,119.3156787,1,180.,0\C,4,1.391861029,3,1 18.5007005,2,180.,0\C,5,1.395027091,4,118.6631268,3,0.,0\C,6,1.3974956 66,5,118.5229453,4,0.,0\N,3,1.343565904,4,123.2545808,5,0.,0\H,7,1.088 780198,6,120.3939848,5,180.,0\H,6,1.085968592,5,121.2732602,4,180.,0\H ,5,1.086665212,4,120.6334302,3,180.,0\H,4,1.084333684,3,119.0042055,8, 180.,0\O,2,1.220655359,1,122.3221005,3,180.,0\H,1,1.091552832,2,109.02 12642,3,180.,0\H,1,1.095327562,2,110.5121862,3,-58.60924538,0\H,1,1.09 5327562,2,110.5121862,3,58.60924538,0\\Version=EM64L-G09RevD.01\State= 1-A'\HF=-400.9347003\RMSD=6.597e-09\Dipole=1.1438452,0.,0.3781569\Quad rupole=-2.2418614,-1.3329499,3.5748112,0.,3.0953017,0.\PG=CS [SG(C7H5N 1O1),X(H2)]\\@ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 37.5 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 8 15:02:04 2019.