Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/138446/Gau-25862.inp" -scrdir="/scratch/webmo-13362/138446/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25863. 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 6-Jul-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2/1; 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; ----------------------- C6H6ON2 C1 nicotinamide ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 N 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 H 9 B10 8 A9 5 D8 0 O 8 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.39729 B2 1.33875 B3 1.3373 B4 1.4011 B5 1.39011 B6 1.08534 B7 1.50222 B8 1.37342 B9 1.01153 B10 1.00955 B11 1.22439 B12 1.08927 B13 1.08876 B14 1.08587 A1 123.66011 A2 117.16302 A3 124.05339 A4 118.44909 A5 122.24775 A6 118.09036 A7 116.37459 A8 115.48141 A9 120.81812 A10 121.56833 A11 120.65567 A12 120.41745 A13 120.35152 D1 -0.82825 D2 -0.32848 D3 0.7645 D4 -179.46113 D5 179.92616 D6 -164.65885 D7 172.5466 D8 22.9687 D9 16.71029 D10 -176.71641 D11 -179.61449 D12 -179.18354 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 1.397288 3 7 0 1.114294 0.000000 2.139310 4 6 0 2.281844 -0.017199 1.487471 5 6 0 2.400835 -0.041604 0.091648 6 6 0 1.222129 -0.016308 -0.662215 7 1 0 1.294161 -0.008635 -1.745131 8 6 0 3.710575 -0.060612 -0.643806 9 7 0 4.817492 -0.410111 0.090264 10 1 0 5.670143 -0.533174 -0.439856 11 1 0 4.726910 -0.956164 0.934543 12 8 0 3.785757 0.244905 -1.827084 13 1 0 3.168011 0.018462 2.119885 14 1 0 -0.938885 0.006210 1.948525 15 1 0 -0.936945 0.013352 -0.548693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397288 0.000000 3 N 2.412115 1.338748 0.000000 4 C 2.723909 2.283690 1.337297 0.000000 5 C 2.402944 2.733210 2.418644 1.401099 0.000000 6 C 1.390106 2.394874 2.803647 2.396696 1.399392 7 H 2.172650 3.398489 3.888612 3.380135 2.144661 8 C 3.766501 4.235341 3.806585 2.566223 1.502223 9 N 4.835759 5.008466 4.252112 2.921657 2.444592 10 H 5.712116 5.984137 5.262331 3.932097 3.348509 11 H 4.912362 4.844797 3.926411 2.676888 2.637711 12 O 4.210721 4.978806 4.788421 3.649209 2.383617 13 H 3.811895 3.249427 2.053892 1.089270 2.169311 14 H 2.162937 1.088763 2.062033 3.253647 3.821519 15 H 1.085868 2.159835 3.381290 3.808872 3.399093 6 7 8 9 10 6 C 0.000000 7 H 1.085336 0.000000 8 C 2.488909 2.656064 0.000000 9 N 3.694312 3.992958 1.373416 0.000000 10 H 4.483461 4.596532 2.026035 1.011526 0.000000 11 H 3.964399 4.456706 2.079937 1.009548 1.719762 12 O 2.827957 2.505803 1.224393 2.273707 2.465912 13 H 3.395253 4.295392 2.817555 2.650250 3.621773 14 H 3.389167 4.316226 5.323733 6.063195 7.048018 15 H 2.162260 2.531755 4.649082 5.805268 6.630547 11 12 13 14 15 11 H 0.000000 12 O 3.155142 0.000000 13 H 2.187486 4.001431 0.000000 14 H 5.835714 6.052639 4.110487 0.000000 15 H 5.934577 4.898144 4.896121 2.497229 0.000000 Stoichiometry C6H6N2O Framework group C1[X(C6H6N2O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.927557 1.127306 0.125444 2 6 0 2.521246 -0.132681 0.014176 3 7 0 1.828391 -1.269805 -0.124199 4 6 0 0.494593 -1.174161 -0.138268 5 6 0 -0.206877 0.032032 -0.011318 6 6 0 0.539999 1.209475 0.107432 7 1 0 0.014949 2.156511 0.180912 8 6 0 -1.704901 0.143169 -0.027047 9 7 0 -2.405195 -1.019432 0.183237 10 1 0 -3.405631 -0.912113 0.287140 11 1 0 -1.981293 -1.798554 0.665381 12 8 0 -2.266294 1.209845 -0.241940 13 1 0 -0.037345 -2.112984 -0.287139 14 1 0 3.605083 -0.234775 0.030911 15 1 0 2.542513 2.016976 0.222529 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8803829 1.2289521 0.9433594 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+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 **** 9 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 **** 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 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 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 **** There are 147 symmetry adapted cartesian basis functions of A symmetry. There are 147 symmetry adapted basis functions of A symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 407.2187860978 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 147 RedAO= T EigKep= 7.66D-04 NBF= 147 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 147 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. Keep R1 ints in memory in canonical form, NReq=60877951. 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) = -416.986821749 A.U. after 15 cycles NFock= 15 Conv=0.69D-08 -V/T= 2.0094 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12076 -14.36478 -14.34042 -10.30018 -10.23763 Alpha occ. eigenvalues -- -10.23443 -10.21598 -10.21458 -10.20859 -1.03927 Alpha occ. eigenvalues -- -0.95104 -0.91146 -0.81595 -0.77658 -0.66430 Alpha occ. eigenvalues -- -0.64010 -0.59292 -0.55833 -0.52331 -0.50404 Alpha occ. eigenvalues -- -0.47738 -0.44724 -0.42649 -0.41887 -0.40445 Alpha occ. eigenvalues -- -0.39334 -0.37893 -0.29471 -0.28128 -0.27309 Alpha occ. eigenvalues -- -0.26875 -0.25372 Alpha virt. eigenvalues -- -0.04902 -0.03006 0.04768 0.07279 0.10561 Alpha virt. eigenvalues -- 0.12053 0.15332 0.15582 0.16438 0.17899 Alpha virt. eigenvalues -- 0.23249 0.24875 0.28488 0.29440 0.32031 Alpha virt. eigenvalues -- 0.35152 0.41298 0.43745 0.45408 0.50285 Alpha virt. eigenvalues -- 0.54146 0.55181 0.55996 0.58346 0.58572 Alpha virt. eigenvalues -- 0.58793 0.60788 0.62673 0.63426 0.64209 Alpha virt. eigenvalues -- 0.65773 0.67597 0.69531 0.72508 0.75095 Alpha virt. eigenvalues -- 0.78910 0.81083 0.81983 0.83800 0.85036 Alpha virt. eigenvalues -- 0.86170 0.86710 0.88327 0.91175 0.91739 Alpha virt. eigenvalues -- 0.97094 0.97923 1.00980 1.04444 1.05617 Alpha virt. eigenvalues -- 1.07471 1.14447 1.17102 1.18336 1.21633 Alpha virt. eigenvalues -- 1.24378 1.29430 1.32921 1.38250 1.40463 Alpha virt. eigenvalues -- 1.41580 1.43260 1.46026 1.47573 1.49600 Alpha virt. eigenvalues -- 1.51267 1.64388 1.68472 1.71585 1.75213 Alpha virt. eigenvalues -- 1.78871 1.80219 1.82994 1.85977 1.88876 Alpha virt. eigenvalues -- 1.89027 1.94026 2.00707 2.04009 2.08749 Alpha virt. eigenvalues -- 2.11394 2.13837 2.16239 2.18031 2.19211 Alpha virt. eigenvalues -- 2.23963 2.25912 2.30840 2.34217 2.35812 Alpha virt. eigenvalues -- 2.43080 2.48465 2.53207 2.57711 2.60277 Alpha virt. eigenvalues -- 2.62343 2.66567 2.70068 2.72893 2.76676 Alpha virt. eigenvalues -- 2.79161 2.90417 2.97904 3.04221 3.14911 Alpha virt. eigenvalues -- 3.39121 3.81148 4.00993 4.05410 4.11219 Alpha virt. eigenvalues -- 4.13331 4.21218 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0.49557 67 3PX 0.15731 68 3PY 0.05838 69 3PZ 0.41788 70 4XX 0.00552 71 4YY 0.00144 72 4ZZ -0.02264 73 4XY 0.01192 74 4XZ 0.00388 75 4YZ 0.00536 76 6 C 1S 1.99192 77 2S 0.71878 78 2PX 0.77494 79 2PY 0.76657 80 2PZ 0.52659 81 3S 0.52784 82 3PX 0.17300 83 3PY 0.25239 84 3PZ 0.38277 85 4XX 0.00253 86 4YY 0.00926 87 4ZZ -0.02407 88 4XY 0.01397 89 4XZ 0.00549 90 4YZ 0.00319 91 7 H 1S 0.52524 92 2S 0.29629 93 8 C 1S 1.99201 94 2S 0.72736 95 2PX 0.73881 96 2PY 0.71033 97 2PZ 0.52157 98 3S 0.29163 99 3PX 0.14749 100 3PY -0.00692 101 3PZ 0.27818 102 4XX 0.00786 103 4YY 0.01803 104 4ZZ -0.02756 105 4XY 0.03396 106 4XZ 0.00896 107 4YZ 0.02293 108 9 N 1S 1.99158 109 2S 0.76955 110 2PX 0.79996 111 2PY 0.82378 112 2PZ 0.94749 113 3S 0.84552 114 3PX 0.41341 115 3PY 0.43925 116 3PZ 0.70118 117 4XX 0.01924 118 4YY 0.00674 119 4ZZ -0.01897 120 4XY 0.00604 121 4XZ 0.00241 122 4YZ 0.00590 123 10 H 1S 0.49868 124 2S 0.15679 125 11 H 1S 0.50419 126 2S 0.15880 127 12 O 1S 1.99241 128 2S 0.90120 129 2PX 1.06943 130 2PY 0.93882 131 2PZ 0.86765 132 3S 1.05144 133 3PX 0.62667 134 3PY 0.49204 135 3PZ 0.56804 136 4XX -0.01205 137 4YY -0.00358 138 4ZZ -0.01036 139 4XY 0.00769 140 4XZ 0.00248 141 4YZ 0.00765 142 13 H 1S 0.53631 143 2S 0.32248 144 14 H 1S 0.53476 145 2S 0.31545 146 15 H 1S 0.53046 147 2S 0.32300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.997032 0.491928 -0.024507 -0.040654 -0.017699 0.482522 2 C 0.491928 4.783372 0.470393 -0.078948 -0.036428 -0.028181 3 N -0.024507 0.470393 6.670472 0.452717 -0.011944 -0.051435 4 C -0.040654 -0.078948 0.452717 4.949099 0.437921 -0.063713 5 C -0.017699 -0.036428 -0.011944 0.437921 5.110843 0.497650 6 C 0.482522 -0.028181 -0.051435 -0.063713 0.497650 4.988538 7 H -0.044452 0.004234 -0.000313 0.005730 -0.045980 0.362023 8 C 0.008471 0.000074 0.004070 -0.025988 0.264664 -0.039678 9 N -0.000133 0.000003 -0.000015 -0.008946 -0.108480 0.007669 10 H 0.000002 0.000000 0.000003 -0.000009 0.007646 -0.000203 11 H -0.000016 0.000000 -0.000047 0.004507 -0.000440 -0.000621 12 O 0.000889 -0.000017 -0.000030 0.002425 -0.098139 0.002876 13 H 0.000133 0.005585 -0.049592 0.368545 -0.067689 0.004713 14 H -0.062652 0.378090 -0.052620 0.005468 0.000586 0.003154 15 H 0.353144 -0.036450 0.004647 0.000420 0.004577 -0.040163 7 8 9 10 11 12 1 C -0.044452 0.008471 -0.000133 0.000002 -0.000016 0.000889 2 C 0.004234 0.000074 0.000003 0.000000 0.000000 -0.000017 3 N -0.000313 0.004070 -0.000015 0.000003 -0.000047 -0.000030 4 C 0.005730 -0.025988 -0.008946 -0.000009 0.004507 0.002425 5 C -0.045980 0.264664 -0.108480 0.007646 -0.000440 -0.098139 6 C 0.362023 -0.039678 0.007669 -0.000203 -0.000621 0.002876 7 H 0.539197 -0.008583 0.000606 -0.000024 -0.000048 0.014483 8 C -0.008583 4.409410 0.258705 -0.005173 -0.008837 0.613053 9 N 0.000606 0.258705 7.127960 0.286591 0.287834 -0.104602 10 H -0.000024 -0.005173 0.286591 0.379233 -0.020255 0.007723 11 H -0.000048 -0.008837 0.287834 -0.020255 0.395065 0.003420 12 O 0.014483 0.613053 -0.104602 0.007723 0.003420 8.057544 13 H -0.000155 -0.005488 0.005889 -0.000065 0.002426 -0.000083 14 H -0.000152 0.000015 0.000000 0.000000 0.000000 0.000000 15 H -0.005027 -0.000067 0.000001 0.000000 0.000000 -0.000001 13 14 15 1 C 0.000133 -0.062652 0.353144 2 C 0.005585 0.378090 -0.036450 3 N -0.049592 -0.052620 0.004647 4 C 0.368545 0.005468 0.000420 5 C -0.067689 0.000586 0.004577 6 C 0.004713 0.003154 -0.040163 7 H -0.000155 -0.000152 -0.005027 8 C -0.005488 0.000015 -0.000067 9 N 0.005889 0.000000 0.000001 10 H -0.000065 0.000000 0.000000 11 H 0.002426 0.000000 0.000000 12 O -0.000083 0.000000 -0.000001 13 H 0.594732 -0.000181 0.000026 14 H -0.000181 0.580322 -0.001822 15 H 0.000026 -0.001822 0.574173 Mulliken charges: 1 1 C -0.144008 2 C 0.046344 3 N -0.411800 4 C -0.008572 5 C 0.062910 6 C -0.125149 7 H 0.178463 8 C 0.535353 9 N -0.753082 10 H 0.344530 11 H 0.337012 12 O -0.499541 13 H 0.141205 14 H 0.149792 15 H 0.146542 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002534 2 C 0.196137 3 N -0.411800 4 C 0.132633 5 C 0.062910 6 C 0.053314 8 C 0.535353 9 N -0.071540 12 O -0.499541 Electronic spatial extent (au): = 1167.8025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1816 Y= -1.0699 Z= 1.5584 Tot= 1.8990 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8048 YY= -50.7901 ZZ= -52.3590 XY= 13.1662 XZ= -2.8319 YZ= -0.8901 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5132 YY= -0.4722 ZZ= -2.0411 XY= 13.1662 XZ= -2.8319 YZ= -0.8901 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.9581 YYY= 2.0607 ZZZ= -0.1698 XYY= -7.2543 XXY= -9.5878 XXZ= 10.2857 XZZ= -6.6207 YZZ= -0.9134 YYZ= 5.4856 XYZ= 2.4067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -915.1205 YYYY= -362.8791 ZZZZ= -57.1508 XXXY= 81.6479 XXXZ= -21.2177 YYYX= 39.6964 YYYZ= -5.3700 ZZZX= -1.0579 ZZZY= -3.3505 XXYY= -256.0425 XXZZ= -192.0255 YYZZ= -73.9893 XXYZ= -7.9696 YYXZ= -7.3679 ZZXY= -1.3388 N-N= 4.072187860978D+02 E-N=-1.785196396374D+03 KE= 4.131058574694D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.120757 29.026064 2 O -14.364781 21.955355 3 O -14.340419 21.960780 4 O -10.300183 15.886306 5 O -10.237629 15.880437 6 O -10.234428 15.880544 7 O -10.215984 15.877681 8 O -10.214578 15.881779 9 O -10.208590 15.880262 10 O -1.039270 2.490797 11 O -0.951039 1.837326 12 O -0.911456 2.088185 13 O -0.815949 1.730843 14 O -0.776585 1.663136 15 O -0.664300 1.669274 16 O -0.640098 1.555819 17 O -0.592922 1.744389 18 O -0.558330 1.283609 19 O -0.523308 1.241564 20 O -0.504043 1.572640 21 O -0.477377 1.503223 22 O -0.447235 1.497136 23 O -0.426488 1.362767 24 O -0.418866 1.765781 25 O -0.404453 1.709651 26 O -0.393335 1.336397 27 O -0.378931 1.525720 28 O -0.294711 1.296947 29 O -0.281285 2.031891 30 O -0.273089 1.411521 31 O -0.268754 1.820743 32 O -0.253718 2.184365 33 V -0.049022 1.588564 34 V -0.030063 1.520679 35 V 0.047685 1.814383 36 V 0.072793 1.315617 37 V 0.105608 1.010952 38 V 0.120534 1.107208 39 V 0.153318 1.243355 40 V 0.155822 1.849502 41 V 0.164382 1.167999 42 V 0.178989 1.281839 43 V 0.232494 1.823949 44 V 0.248745 2.329577 45 V 0.284878 1.693276 46 V 0.294401 1.837367 47 V 0.320314 2.100441 48 V 0.351523 1.887366 49 V 0.412980 2.192175 50 V 0.437453 1.673155 51 V 0.454081 2.143848 52 V 0.502855 2.007631 53 V 0.541457 1.987699 54 V 0.551814 2.061743 55 V 0.559964 2.213725 56 V 0.583459 2.195398 57 V 0.585722 2.143620 58 V 0.587934 2.198177 59 V 0.607882 1.988452 60 V 0.626732 2.131193 61 V 0.634258 2.674856 62 V 0.642086 2.622427 63 V 0.657727 2.591320 64 V 0.675965 2.269604 65 V 0.695315 3.274905 66 V 0.725085 2.373531 67 V 0.750947 2.534262 68 V 0.789101 2.308148 69 V 0.810830 2.589158 70 V 0.819825 2.702193 71 V 0.838004 2.633833 72 V 0.850357 2.716407 73 V 0.861698 2.703985 74 V 0.867096 2.368608 75 V 0.883268 2.688486 76 V 0.911746 2.735169 77 V 0.917387 2.768452 78 V 0.970944 2.733843 79 V 0.979227 2.416217 80 V 1.009801 2.851760 81 V 1.044441 2.995812 82 V 1.056172 2.445813 83 V 1.074709 2.602014 84 V 1.144465 2.468032 85 V 1.171024 2.761624 86 V 1.183360 2.397872 87 V 1.216333 2.533451 88 V 1.243780 2.457001 89 V 1.294297 2.556201 90 V 1.329205 2.631324 91 V 1.382504 2.600349 92 V 1.404631 2.547863 93 V 1.415800 2.609242 94 V 1.432604 2.635499 95 V 1.460255 2.625999 96 V 1.475734 2.680880 97 V 1.495995 2.693777 98 V 1.512667 2.727457 99 V 1.643884 3.009746 100 V 1.684723 2.870303 101 V 1.715847 2.904512 102 V 1.752132 2.894031 103 V 1.788713 3.170314 104 V 1.802186 3.230114 105 V 1.829941 3.301954 106 V 1.859773 3.039990 107 V 1.888758 3.270904 108 V 1.890270 3.189889 109 V 1.940255 3.497711 110 V 2.007067 3.445372 111 V 2.040093 3.507796 112 V 2.087494 3.453553 113 V 2.113938 3.546582 114 V 2.138374 3.559318 115 V 2.162393 3.493089 116 V 2.180305 3.541964 117 V 2.192115 3.741413 118 V 2.239635 3.735936 119 V 2.259119 3.597095 120 V 2.308403 3.596358 121 V 2.342171 3.821980 122 V 2.358123 3.603812 123 V 2.430799 3.968045 124 V 2.484650 3.964863 125 V 2.532072 4.268110 126 V 2.577111 4.103355 127 V 2.602771 4.251704 128 V 2.623425 3.993922 129 V 2.665668 4.354588 130 V 2.700679 4.095847 131 V 2.728932 4.484851 132 V 2.766762 4.581508 133 V 2.791614 4.622145 134 V 2.904174 4.790086 135 V 2.979043 5.011391 136 V 3.042208 4.786645 137 V 3.149107 5.138006 138 V 3.391213 5.353222 139 V 3.811481 10.055884 140 V 4.009929 10.136700 141 V 4.054105 10.282757 142 V 4.112189 10.368158 143 V 4.133306 10.463093 144 V 4.212182 10.078485 145 V 4.327463 10.446913 146 V 4.447474 10.715189 147 V 4.651810 10.393925 Total kinetic energy from orbitals= 4.131058574694D+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: C6H6ON2 C1 nicotinamide Storage needed: 65664 in NPA, 87117 in NBO ( 268434211 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99908 -10.06289 2 C 1 S Val( 2S) 0.97860 -0.19540 3 C 1 S Ryd( 3S) 0.00064 1.13474 4 C 1 S Ryd( 4S) 0.00005 4.04582 5 C 1 px Val( 2p) 1.11034 -0.05925 6 C 1 px Ryd( 3p) 0.00395 0.80060 7 C 1 py Val( 2p) 1.16634 -0.07291 8 C 1 py Ryd( 3p) 0.00472 0.98494 9 C 1 pz Val( 2p) 1.00627 -0.12137 10 C 1 pz Ryd( 3p) 0.00057 0.61041 11 C 1 dxy Ryd( 3d) 0.00083 2.35282 12 C 1 dxz Ryd( 3d) 0.00043 1.88724 13 C 1 dyz Ryd( 3d) 0.00039 1.84609 14 C 1 dx2y2 Ryd( 3d) 0.00065 2.37758 15 C 1 dz2 Ryd( 3d) 0.00043 2.26222 16 C 2 S Cor( 1S) 1.99921 -10.09913 17 C 2 S Val( 2S) 0.93937 -0.18617 18 C 2 S Ryd( 3S) 0.00142 1.07622 19 C 2 S Ryd( 4S) 0.00009 3.87420 20 C 2 px Val( 2p) 1.14533 -0.06516 21 C 2 px Ryd( 3p) 0.00586 1.02073 22 C 2 py Val( 2p) 0.94390 -0.01980 23 C 2 py Ryd( 3p) 0.00992 0.61441 24 C 2 pz Val( 2p) 0.91665 -0.11987 25 C 2 pz Ryd( 3p) 0.00098 0.58786 26 C 2 dxy Ryd( 3d) 0.00090 2.43039 27 C 2 dxz Ryd( 3d) 0.00039 1.84458 28 C 2 dyz Ryd( 3d) 0.00082 2.08525 29 C 2 dx2y2 Ryd( 3d) 0.00170 2.49507 30 C 2 dz2 Ryd( 3d) 0.00040 2.29496 31 N 3 S Cor( 1S) 1.99948 -14.14666 32 N 3 S Val( 2S) 1.37634 -0.51933 33 N 3 S Ryd( 3S) 0.00060 1.72643 34 N 3 S Ryd( 4S) 0.00001 3.92942 35 N 3 px Val( 2p) 1.31027 -0.17245 36 N 3 px Ryd( 3p) 0.00443 1.10642 37 N 3 py Val( 2p) 1.58538 -0.20705 38 N 3 py Ryd( 3p) 0.00597 0.94113 39 N 3 pz Val( 2p) 1.15601 -0.17819 40 N 3 pz Ryd( 3p) 0.00051 0.82999 41 N 3 dxy Ryd( 3d) 0.00272 2.13415 42 N 3 dxz Ryd( 3d) 0.00087 1.77114 43 N 3 dyz Ryd( 3d) 0.00229 1.76793 44 N 3 dx2y2 Ryd( 3d) 0.00293 2.24979 45 N 3 dz2 Ryd( 3d) 0.00213 2.07049 46 C 4 S Cor( 1S) 1.99914 -10.09931 47 C 4 S Val( 2S) 0.92328 -0.17775 48 C 4 S Ryd( 3S) 0.00159 1.10961 49 C 4 S Ryd( 4S) 0.00011 3.84114 50 C 4 px Val( 2p) 0.94646 -0.03204 51 C 4 px Ryd( 3p) 0.00863 0.78217 52 C 4 py Val( 2p) 1.13915 -0.06224 53 C 4 py Ryd( 3p) 0.00654 0.90278 54 C 4 pz Val( 2p) 0.93240 -0.12466 55 C 4 pz Ryd( 3p) 0.00086 0.60241 56 C 4 dxy Ryd( 3d) 0.00170 2.48629 57 C 4 dxz Ryd( 3d) 0.00084 2.08847 58 C 4 dyz Ryd( 3d) 0.00040 1.87218 59 C 4 dx2y2 Ryd( 3d) 0.00083 2.50339 60 C 4 dz2 Ryd( 3d) 0.00036 2.31209 61 C 5 S Cor( 1S) 1.99889 -10.06611 62 C 5 S Val( 2S) 0.92365 -0.17409 63 C 5 S Ryd( 3S) 0.00128 1.01651 64 C 5 S Ryd( 4S) 0.00005 4.18793 65 C 5 px Val( 2p) 1.10004 -0.08339 66 C 5 px Ryd( 3p) 0.00484 1.27090 67 C 5 py Val( 2p) 1.10864 -0.07460 68 C 5 py Ryd( 3p) 0.00518 1.06960 69 C 5 pz Val( 2p) 1.04091 -0.12168 70 C 5 pz Ryd( 3p) 0.00056 0.69066 71 C 5 dxy Ryd( 3d) 0.00064 2.51462 72 C 5 dxz Ryd( 3d) 0.00037 1.91957 73 C 5 dyz Ryd( 3d) 0.00048 1.93408 74 C 5 dx2y2 Ryd( 3d) 0.00082 2.43227 75 C 5 dz2 Ryd( 3d) 0.00035 2.31375 76 C 6 S Cor( 1S) 1.99906 -10.06560 77 C 6 S Val( 2S) 0.96406 -0.18260 78 C 6 S Ryd( 3S) 0.00073 1.13808 79 C 6 S Ryd( 4S) 0.00005 4.04517 80 C 6 px Val( 2p) 1.09411 -0.05604 81 C 6 px Ryd( 3p) 0.00503 0.87212 82 C 6 py Val( 2p) 1.17465 -0.06890 83 C 6 py Ryd( 3p) 0.00548 0.99843 84 C 6 pz Val( 2p) 0.91124 -0.11773 85 C 6 pz Ryd( 3p) 0.00042 0.61065 86 C 6 dxy Ryd( 3d) 0.00085 2.37292 87 C 6 dxz Ryd( 3d) 0.00051 1.89808 88 C 6 dyz Ryd( 3d) 0.00040 1.84798 89 C 6 dx2y2 Ryd( 3d) 0.00065 2.41684 90 C 6 dz2 Ryd( 3d) 0.00041 2.28023 91 H 7 S Val( 1S) 0.73400 0.10187 92 H 7 S Ryd( 2S) 0.00169 0.58356 93 C 8 S Cor( 1S) 1.99932 -10.17404 94 C 8 S Val( 2S) 0.77458 -0.13613 95 C 8 S Ryd( 3S) 0.00401 1.44515 96 C 8 S Ryd( 4S) 0.00037 3.16583 97 C 8 px Val( 2p) 0.92908 -0.02945 98 C 8 px Ryd( 3p) 0.01028 0.75139 99 C 8 py Val( 2p) 0.77680 0.00092 100 C 8 py Ryd( 3p) 0.01550 0.84039 101 C 8 pz Val( 2p) 0.80411 -0.11204 102 C 8 pz Ryd( 3p) 0.00155 0.60455 103 C 8 dxy Ryd( 3d) 0.00208 2.54946 104 C 8 dxz Ryd( 3d) 0.00086 1.98606 105 C 8 dyz Ryd( 3d) 0.00217 2.23626 106 C 8 dx2y2 Ryd( 3d) 0.00249 2.57632 107 C 8 dz2 Ryd( 3d) 0.00058 2.34249 108 N 9 S Cor( 1S) 1.99949 -14.21406 109 N 9 S Val( 2S) 1.35530 -0.57291 110 N 9 S Ryd( 3S) 0.00071 1.37893 111 N 9 S Ryd( 4S) 0.00002 3.74761 112 N 9 px Val( 2p) 1.39743 -0.23383 113 N 9 px Ryd( 3p) 0.00129 1.04986 114 N 9 py Val( 2p) 1.40409 -0.23939 115 N 9 py Ryd( 3p) 0.00218 0.88702 116 N 9 pz Val( 2p) 1.68888 -0.25818 117 N 9 pz Ryd( 3p) 0.00225 0.76901 118 N 9 dxy Ryd( 3d) 0.00053 2.26995 119 N 9 dxz Ryd( 3d) 0.00039 1.84774 120 N 9 dyz Ryd( 3d) 0.00088 2.07792 121 N 9 dx2y2 Ryd( 3d) 0.00057 2.29162 122 N 9 dz2 Ryd( 3d) 0.00053 2.09724 123 H 10 S Val( 1S) 0.57779 0.12913 124 H 10 S Ryd( 2S) 0.00260 0.56692 125 H 11 S Val( 1S) 0.59020 0.11571 126 H 11 S Ryd( 2S) 0.00134 0.58763 127 O 12 S Cor( 1S) 1.99980 -18.85768 128 O 12 S Val( 2S) 1.69899 -0.86989 129 O 12 S Ryd( 3S) 0.00036 2.05905 130 O 12 S Ryd( 4S) 0.00007 3.48120 131 O 12 px Val( 2p) 1.80030 -0.24946 132 O 12 px Ryd( 3p) 0.00144 1.24638 133 O 12 py Val( 2p) 1.61996 -0.27354 134 O 12 py Ryd( 3p) 0.00073 1.28792 135 O 12 pz Val( 2p) 1.47234 -0.23024 136 O 12 pz Ryd( 3p) 0.00073 1.05199 137 O 12 dxy Ryd( 3d) 0.00405 2.25043 138 O 12 dxz Ryd( 3d) 0.00124 1.85408 139 O 12 dyz Ryd( 3d) 0.00349 1.92062 140 O 12 dx2y2 Ryd( 3d) 0.00423 2.13826 141 O 12 dz2 Ryd( 3d) 0.00143 2.02120 142 H 13 S Val( 1S) 0.77929 0.06888 143 H 13 S Ryd( 2S) 0.00138 0.59749 144 H 14 S Val( 1S) 0.77264 0.08149 145 H 14 S Ryd( 2S) 0.00105 0.56202 146 H 15 S Val( 1S) 0.75282 0.08373 147 H 15 S Ryd( 2S) 0.00092 0.55034 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.27329 1.99908 4.26155 0.01266 6.27329 C 2 0.03307 1.99921 3.94526 0.02247 5.96693 N 3 -0.44994 1.99948 5.42800 0.02246 7.44994 C 4 0.03772 1.99914 3.94129 0.02184 5.96228 C 5 -0.18671 1.99889 4.17325 0.01457 6.18671 C 6 -0.15767 1.99906 4.14405 0.01455 6.15767 H 7 0.26431 0.00000 0.73400 0.00169 0.73569 C 8 0.67621 1.99932 3.28458 0.03989 5.32379 N 9 -0.85453 1.99949 5.84570 0.00934 7.85453 H 10 0.41961 0.00000 0.57779 0.00260 0.58039 H 11 0.40846 0.00000 0.59020 0.00134 0.59154 O 12 -0.60915 1.99980 6.59159 0.01776 8.60915 H 13 0.21934 0.00000 0.77929 0.00138 0.78066 H 14 0.22631 0.00000 0.77264 0.00105 0.77369 H 15 0.24626 0.00000 0.75282 0.00092 0.75374 ======================================================================= * Total * 0.00000 17.99348 45.82202 0.18451 64.00000 Natural Population -------------------------------------------------------- Core 17.99348 ( 99.9638% of 18) Valence 45.82202 ( 99.6131% of 46) Natural Minimal Basis 63.81549 ( 99.7117% of 64) Natural Rydberg Basis 0.18451 ( 0.2883% of 64) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.98)2p( 3.28)3p( 0.01) C 2 [core]2S( 0.94)2p( 3.01)3p( 0.02) N 3 [core]2S( 1.38)2p( 4.05)3p( 0.01)3d( 0.01) C 4 [core]2S( 0.92)2p( 3.02)3p( 0.02) C 5 [core]2S( 0.92)2p( 3.25)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.18)3p( 0.01) H 7 1S( 0.73) C 8 [core]2S( 0.77)2p( 2.51)3p( 0.03)3d( 0.01) N 9 [core]2S( 1.36)2p( 4.49)3p( 0.01) H 10 1S( 0.58) H 11 1S( 0.59) O 12 [core]2S( 1.70)2p( 4.89)3d( 0.01) H 13 1S( 0.78) H 14 1S( 0.77) H 15 1S( 0.75) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 60.08998 3.91002 9 17 0 6 8 5 0.45 2(2) 1.90 60.08998 3.91002 9 17 0 6 8 5 0.45 3(1) 1.80 60.42635 3.57365 9 16 0 7 4 5 0.45 4(2) 1.80 60.42635 3.57365 9 16 0 7 4 5 0.45 5(1) 1.70 61.03022 2.96978 9 17 0 6 2 4 0.45 6(2) 1.70 61.03022 2.96978 9 17 0 6 2 4 0.45 7(1) 1.60 62.21526 1.78474 9 19 0 4 0 4 0.45 8(2) 1.60 62.24222 1.75778 9 19 0 4 0 4 0.43 9(3) 1.60 61.66029 2.33971 9 18 0 5 1 4 0.42 10(4) 1.60 62.24222 1.75778 9 19 0 4 0 4 0.43 11(5) 1.60 62.21526 1.78474 9 19 0 4 0 4 0.45 12(6) 1.60 61.66029 2.33971 9 18 0 5 1 4 0.42 13(7) 1.60 62.24222 1.75778 9 19 0 4 0 4 0.43 14(8) 1.60 62.21526 1.78474 9 19 0 4 0 4 0.45 15(9) 1.60 61.66029 2.33971 9 18 0 5 1 4 0.42 16(1) 1.50 62.24222 1.75778 9 19 0 4 0 4 0.43 17(2) 1.50 62.21526 1.78474 9 19 0 4 0 4 0.45 18(3) 1.50 61.66029 2.33971 9 18 0 5 1 4 0.42 19(4) 1.50 62.24222 1.75778 9 19 0 4 0 4 0.43 20(5) 1.50 62.21526 1.78474 9 19 0 4 0 4 0.45 21(6) 1.50 61.66029 2.33971 9 18 0 5 1 4 0.42 22(7) 1.50 62.24222 1.75778 9 19 0 4 0 4 0.43 23(8) 1.50 62.21526 1.78474 9 19 0 4 0 4 0.45 24(9) 1.50 61.66029 2.33971 9 18 0 5 1 4 0.42 25(1) 1.60 62.24222 1.75778 9 19 0 4 0 4 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 17.99349 ( 99.964% of 18) Valence Lewis 44.24873 ( 96.193% of 46) ================== ============================ Total Lewis 62.24222 ( 97.253% of 64) ----------------------------------------------------- Valence non-Lewis 1.63962 ( 2.562% of 64) Rydberg non-Lewis 0.11815 ( 0.185% of 64) ================== ============================ Total non-Lewis 1.75778 ( 2.747% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98706) BD ( 1) C 1 - C 2 ( 50.92%) 0.7136* C 1 s( 34.38%)p 1.91( 65.58%)d 0.00( 0.04%) -0.0001 0.5863 -0.0069 0.0007 0.3642 0.0352 -0.7199 -0.0022 -0.0607 0.0003 -0.0109 -0.0009 0.0029 -0.0133 -0.0111 ( 49.08%) 0.7006* C 2 s( 38.17%)p 1.62( 61.78%)d 0.00( 0.05%) 0.0001 0.6179 -0.0001 0.0020 -0.3419 0.0247 0.7039 0.0259 0.0647 0.0030 -0.0162 -0.0015 0.0022 -0.0100 -0.0090 2. (1.98053) BD ( 1) C 1 - C 6 ( 49.82%) 0.7059* C 1 s( 35.00%)p 1.86( 64.96%)d 0.00( 0.04%) 0.0000 0.5915 -0.0083 0.0013 -0.8015 -0.0139 0.0763 0.0337 -0.0097 0.0030 0.0005 0.0007 0.0003 0.0169 -0.0116 ( 50.18%) 0.7084* C 6 s( 35.34%)p 1.83( 64.62%)d 0.00( 0.04%) 0.0000 0.5943 -0.0112 0.0001 0.8027 0.0144 -0.0205 0.0345 0.0112 0.0032 -0.0047 0.0002 0.0000 0.0161 -0.0108 3. (1.63536) BD ( 2) C 1 - C 6 ( 53.55%) 0.7318* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0011 0.0006 0.0002 -0.0201 0.0005 -0.0931 0.0019 0.9951 -0.0134 0.0017 -0.0172 -0.0123 -0.0009 -0.0025 ( 46.45%) 0.6815* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0001 0.0011 0.0015 0.0001 -0.0168 0.0006 -0.0879 0.0003 0.9957 -0.0039 -0.0018 0.0195 -0.0132 -0.0018 -0.0011 4. (1.98201) BD ( 1) C 1 - H 15 ( 62.43%) 0.7901* C 1 s( 30.59%)p 2.27( 69.37%)d 0.00( 0.05%) -0.0003 0.5529 0.0111 -0.0019 0.4717 -0.0084 0.6824 -0.0121 0.0728 -0.0015 0.0173 0.0020 0.0030 -0.0063 -0.0117 ( 37.57%) 0.6129* H 15 s(100.00%) 1.0000 0.0019 5. (1.98646) BD ( 1) C 2 - N 3 ( 40.62%) 0.6373* C 2 s( 31.15%)p 2.21( 68.78%)d 0.00( 0.07%) 0.0000 0.5576 -0.0253 -0.0003 -0.4415 0.0138 -0.6946 -0.0645 -0.0773 -0.0069 0.0202 0.0023 0.0037 -0.0100 -0.0121 ( 59.38%) 0.7706* N 3 s( 35.40%)p 1.82( 64.41%)d 0.01( 0.19%) -0.0001 0.5949 -0.0080 -0.0004 0.4521 0.0307 0.6565 -0.0020 0.0885 0.0004 0.0214 0.0026 0.0088 -0.0280 -0.0247 6. (1.70336) BD ( 2) C 2 - N 3 ( 41.14%) 0.6414* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0030 0.0008 0.0002 -0.0217 0.0005 -0.0993 0.0017 0.9944 -0.0121 0.0026 -0.0216 -0.0149 -0.0010 -0.0037 ( 58.86%) 0.7672* N 3 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0001 -0.0023 0.0004 0.0000 -0.0244 -0.0001 -0.1148 -0.0015 0.9918 0.0122 0.0010 -0.0175 0.0455 0.0057 0.0086 7. (1.98321) BD ( 1) C 2 - H 14 ( 61.69%) 0.7854* C 2 s( 30.64%)p 2.26( 69.30%)d 0.00( 0.06%) -0.0004 0.5533 0.0158 -0.0018 0.8277 -0.0254 -0.0833 -0.0121 0.0114 -0.0019 -0.0041 0.0006 -0.0004 0.0219 -0.0111 ( 38.31%) 0.6190* H 14 s(100.00%) 1.0000 0.0034 8. (1.98580) BD ( 1) N 3 - C 4 ( 59.00%) 0.7681* N 3 s( 35.38%)p 1.82( 64.42%)d 0.01( 0.20%) 0.0001 -0.5948 0.0092 0.0002 0.8017 0.0157 -0.0168 0.0258 0.0164 0.0034 0.0198 0.0008 -0.0011 -0.0300 0.0259 ( 41.00%) 0.6403* C 4 s( 31.76%)p 2.15( 68.18%)d 0.00( 0.06%) 0.0000 -0.5628 0.0283 0.0011 -0.8223 -0.0438 0.0376 0.0480 -0.0090 0.0039 0.0024 -0.0006 0.0004 -0.0213 0.0117 9. (1.98197) BD ( 1) C 4 - C 5 ( 48.19%) 0.6942* C 4 s( 37.93%)p 1.64( 62.03%)d 0.00( 0.05%) -0.0001 -0.6158 -0.0020 -0.0034 0.3906 0.0205 -0.6772 0.0052 -0.0926 0.0027 0.0160 0.0023 -0.0033 0.0100 0.0090 ( 51.81%) 0.7198* C 5 s( 34.71%)p 1.88( 65.26%)d 0.00( 0.04%) 0.0003 -0.5891 0.0075 -0.0004 -0.3716 0.0080 0.7151 0.0131 0.0534 0.0037 0.0139 0.0010 -0.0018 0.0073 0.0105 10. (1.63148) BD ( 2) C 4 - C 5 ( 45.68%) 0.6759* C 4 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0002 -0.0070 0.0043 0.0006 -0.0123 0.0041 -0.1361 0.0019 0.9903 -0.0119 0.0002 -0.0030 0.0202 0.0031 0.0046 ( 54.32%) 0.7370* C 5 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 -0.0074 0.0040 -0.0001 -0.0164 0.0013 -0.0891 0.0028 0.9957 -0.0003 -0.0014 0.0115 -0.0091 -0.0018 -0.0009 11. (1.98193) BD ( 1) C 4 - H 13 ( 61.37%) 0.7834* C 4 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) 0.0004 -0.5496 -0.0161 0.0023 0.4085 -0.0317 0.7205 -0.0084 0.1004 0.0023 -0.0192 -0.0025 -0.0045 0.0108 0.0106 ( 38.63%) 0.6215* H 13 s(100.00%) -1.0000 -0.0037 12. (1.97381) BD ( 1) C 5 - C 6 ( 51.10%) 0.7149* C 5 s( 34.11%)p 1.93( 65.85%)d 0.00( 0.03%) -0.0002 0.5840 -0.0067 0.0006 0.4170 -0.0078 0.6921 0.0148 0.0731 0.0027 0.0134 0.0009 0.0028 -0.0061 -0.0103 ( 48.90%) 0.6993* C 6 s( 34.10%)p 1.93( 65.85%)d 0.00( 0.04%) 0.0000 0.5839 -0.0066 0.0024 -0.4484 -0.0218 -0.6726 0.0042 -0.0676 0.0001 0.0146 0.0014 0.0027 -0.0088 -0.0115 13. (1.97596) BD ( 1) C 5 - C 8 ( 52.61%) 0.7254* C 5 s( 31.15%)p 2.21( 68.81%)d 0.00( 0.04%) -0.0001 0.5581 0.0068 -0.0012 -0.8288 0.0174 0.0294 0.0015 -0.0069 -0.0010 -0.0012 -0.0002 0.0010 0.0170 -0.0104 ( 47.39%) 0.6884* C 8 s( 35.96%)p 1.78( 63.99%)d 0.00( 0.05%) 0.0000 0.5988 0.0305 0.0063 0.7984 -0.0193 -0.0442 0.0078 -0.0025 -0.0030 -0.0079 0.0016 0.0012 0.0203 -0.0071 14. (1.98134) BD ( 1) C 6 - H 7 ( 63.44%) 0.7965* C 6 s( 30.53%)p 2.27( 69.42%)d 0.00( 0.05%) -0.0003 0.5524 0.0132 -0.0020 -0.3906 0.0111 0.7335 -0.0133 0.0576 -0.0023 -0.0160 -0.0015 0.0028 -0.0095 -0.0115 ( 36.56%) 0.6046* H 7 s(100.00%) 1.0000 0.0036 15. (1.99482) BD ( 1) C 8 - N 9 ( 38.32%) 0.6190* C 8 s( 31.38%)p 2.18( 68.50%)d 0.00( 0.12%) -0.0001 0.5600 -0.0115 -0.0077 -0.4566 -0.0346 -0.6749 -0.0148 0.1402 0.0010 0.0266 -0.0048 -0.0077 -0.0158 -0.0125 ( 61.68%) 0.7854* N 9 s( 37.74%)p 1.65( 62.22%)d 0.00( 0.04%) 0.0001 0.6143 0.0031 0.0023 0.4162 0.0028 0.6590 0.0105 -0.1207 -0.0021 0.0128 0.0017 -0.0017 -0.0063 -0.0127 16. (1.99510) BD ( 1) C 8 - O 12 ( 34.84%) 0.5903* C 8 s( 31.43%)p 2.18( 68.47%)d 0.00( 0.10%) -0.0002 0.5599 -0.0279 -0.0023 -0.3795 -0.0334 0.7318 0.0405 0.0458 -0.0175 -0.0241 0.0013 0.0002 -0.0166 -0.0133 ( 65.16%) 0.8072* O 12 s( 39.62%)p 1.52( 60.03%)d 0.01( 0.34%) 0.0000 0.6294 -0.0108 -0.0009 0.3486 -0.0024 -0.6141 0.0103 0.3186 -0.0036 -0.0398 0.0135 -0.0233 -0.0261 -0.0211 17. (1.98063) BD ( 2) C 8 - O 12 ( 30.72%) 0.5542* C 8 s( 1.09%)p90.63( 98.73%)d 0.17( 0.18%) 0.0001 -0.1037 0.0115 0.0027 0.0841 0.0079 0.0620 -0.0183 0.9873 -0.0341 0.0019 -0.0185 0.0361 -0.0061 -0.0109 ( 69.28%) 0.8324* O 12 s( 1.40%)p70.08( 98.28%)d 0.22( 0.32%) 0.0000 -0.1184 0.0025 -0.0004 -0.0400 0.0012 0.3387 -0.0030 0.9308 -0.0097 0.0122 0.0237 -0.0414 0.0165 0.0215 18. (1.98884) BD ( 1) N 9 - H 10 ( 71.30%) 0.8444* N 9 s( 28.14%)p 2.55( 71.81%)d 0.00( 0.05%) 0.0002 -0.5305 0.0016 0.0011 0.8402 0.0148 -0.0538 0.0169 -0.0939 -0.0012 0.0068 0.0097 0.0010 -0.0148 0.0117 ( 28.70%) 0.5357* H 10 s(100.00%) -1.0000 0.0060 19. (1.98699) BD ( 1) N 9 - H 11 ( 70.72%) 0.8409* N 9 s( 28.95%)p 2.45( 71.00%)d 0.00( 0.05%) -0.0003 0.5381 -0.0062 -0.0015 0.3461 -0.0092 -0.6427 -0.0234 0.4200 0.0066 -0.0090 0.0108 -0.0171 -0.0034 -0.0020 ( 29.28%) 0.5411* H 11 s(100.00%) 1.0000 0.0040 20. (1.99908) CR ( 1) C 1 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 21. (1.99921) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0004 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99948) CR ( 1) N 3 s(100.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99915) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 -0.0004 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99889) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 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 25. (1.99906) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99933) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99949) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99980) CR ( 1) O 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.92501) LP ( 1) N 3 s( 29.16%)p 2.42( 70.69%)d 0.01( 0.16%) -0.0002 0.5399 0.0108 0.0005 0.3853 -0.0121 -0.7430 0.0238 -0.0753 0.0023 0.0289 0.0028 -0.0054 0.0202 0.0173 30. (1.76574) LP ( 1) N 9 s( 5.09%)p18.66( 94.88%)d 0.01( 0.03%) 0.0004 0.2255 0.0008 0.0011 0.0179 -0.0036 -0.3855 0.0111 -0.8939 0.0258 -0.0024 -0.0057 -0.0142 0.0039 -0.0081 31. (1.97728) LP ( 1) O 12 s( 58.93%)p 0.70( 41.03%)d 0.00( 0.04%) -0.0004 0.7676 0.0060 0.0003 -0.3022 -0.0001 0.5526 -0.0007 -0.1167 0.0003 0.0141 -0.0030 0.0061 0.0092 0.0098 32. (1.86405) LP ( 2) O 12 s( 0.01%)p 1.00( 99.76%)d 0.00( 0.23%) 0.0000 0.0081 0.0023 0.0003 0.8848 0.0088 0.4465 0.0044 -0.1234 -0.0002 -0.0268 0.0055 0.0091 0.0384 -0.0018 33. (0.00415) RY*( 1) C 1 s( 0.36%)p99.99( 91.70%)d22.17( 7.94%) 0.0000 -0.0116 0.0587 0.0011 0.0255 0.3362 0.0188 0.8912 0.0016 0.0932 -0.2697 -0.0258 -0.0149 0.0713 0.0269 34. (0.00235) RY*( 2) C 1 s( 0.10%)p99.99( 98.79%)d10.72( 1.11%) 0.0000 0.0028 0.0037 0.0318 0.0284 -0.9268 -0.0276 0.3568 -0.0022 0.0004 -0.0028 0.0013 0.0099 -0.1048 -0.0003 35. (0.00049) RY*( 3) C 1 s( 0.17%)p72.77( 12.24%)d99.99( 87.59%) 0.0000 0.0000 0.0409 0.0033 -0.0009 0.0148 -0.0006 0.0290 0.0048 -0.3484 -0.0750 0.8429 -0.3939 -0.0555 -0.0391 36. (0.00038) RY*( 4) C 1 s( 98.80%)p 0.01( 0.60%)d 0.01( 0.60%) 0.0000 0.0044 0.9865 0.1215 -0.0099 -0.0204 -0.0123 -0.0621 -0.0027 -0.0383 -0.0126 -0.0479 0.0224 0.0431 0.0338 37. (0.00029) RY*( 5) C 1 s( 0.25%)p99.99( 75.90%)d94.50( 23.85%) 0.0000 0.0004 0.0501 -0.0033 -0.0002 -0.0297 -0.0017 -0.0815 0.0081 0.8668 -0.0048 0.1369 -0.4602 -0.0519 -0.0728 38. (0.00009) RY*( 6) C 1 s( 0.31%)p 3.65( 1.15%)d99.99( 98.54%) 39. (0.00005) RY*( 7) C 1 s( 0.62%)p12.48( 7.73%)d99.99( 91.65%) 40. (0.00004) RY*( 8) C 1 s( 65.78%)p 0.00( 0.08%)d 0.52( 34.13%) 41. (0.00000) RY*( 9) C 1 s( 0.80%)p14.65( 11.67%)d99.99( 87.54%) 42. (0.00001) RY*(10) C 1 s( 32.84%)p 0.01( 0.28%)d 2.04( 66.88%) 43. (0.00714) RY*( 1) C 2 s( 2.52%)p35.05( 88.16%)d 3.71( 9.32%) 0.0000 0.0203 0.1557 -0.0224 0.0107 0.4233 -0.0626 0.8297 -0.0064 0.0998 -0.0415 -0.0150 0.0240 -0.2982 0.0423 44. (0.00507) RY*( 2) C 2 s( 1.70%)p54.52( 92.94%)d 3.14( 5.36%) 0.0000 -0.0196 0.1030 0.0778 0.0376 0.8152 0.0225 -0.5110 0.0029 -0.0418 -0.0095 -0.0087 0.0134 -0.2257 0.0482 45. (0.00130) RY*( 3) C 2 s( 0.01%)p 1.00( 20.09%)d 3.98( 79.91%) 0.0000 0.0002 0.0079 0.0010 -0.0001 -0.0073 0.0011 -0.0476 -0.0126 0.4454 0.0429 -0.2197 -0.8468 -0.0755 -0.1617 46. (0.00058) RY*( 4) C 2 s( 33.80%)p 0.29( 9.80%)d 1.67( 56.40%) 0.0000 0.0024 0.5799 0.0415 -0.0172 -0.2765 -0.0153 -0.1412 -0.0014 0.0331 -0.6454 -0.0923 0.0460 -0.3654 0.0578 47. (0.00044) RY*( 5) C 2 s( 0.27%)p99.99( 68.46%)d99.99( 31.27%) 0.0000 0.0002 0.0505 0.0108 -0.0015 0.0014 -0.0004 0.0859 -0.0122 -0.8228 -0.0573 0.2529 -0.4863 -0.0624 -0.0713 48. (0.00027) RY*( 6) C 2 s( 51.87%)p 0.03( 1.50%)d 0.90( 46.63%) 0.0000 0.0062 0.7120 0.1081 -0.0287 0.1063 -0.0092 0.0484 -0.0018 0.0207 0.2349 0.0307 -0.0558 0.6315 0.0909 49. (0.00010) RY*( 7) C 2 s( 48.19%)p 0.06( 2.86%)d 1.02( 48.95%) 50. (0.00002) RY*( 8) C 2 s( 57.88%)p 0.07( 4.17%)d 0.66( 37.95%) 51. (0.00000) RY*( 9) C 2 s( 0.03%)p99.99( 11.24%)d99.99( 88.73%) 52. (0.00001) RY*(10) C 2 s( 3.76%)p 0.27( 1.01%)d25.30( 95.23%) 53. (0.00489) RY*( 1) N 3 s( 2.33%)p41.46( 96.51%)d 0.50( 1.16%) 0.0000 0.0081 0.1524 -0.0004 -0.0175 -0.4203 0.0308 0.8825 0.0033 0.0912 -0.0775 -0.0128 -0.0066 -0.0526 0.0515 54. (0.00241) RY*( 2) N 3 s( 0.16%)p99.99( 99.69%)d 0.92( 0.15%) 0.0000 -0.0007 0.0400 -0.0036 -0.0343 0.9028 -0.0177 0.4155 -0.0032 0.0878 0.0325 0.0049 0.0029 -0.0200 0.0020 55. (0.00038) RY*( 3) N 3 s( 0.04%)p99.99( 7.94%)d99.99( 92.03%) 0.0000 0.0000 0.0193 -0.0012 -0.0005 0.0093 -0.0008 0.0323 -0.0003 -0.2797 -0.1006 0.8634 0.3946 0.0179 0.0935 56. (0.00032) RY*( 4) N 3 s( 0.05%)p99.99( 84.89%)d99.99( 15.06%) 0.0000 -0.0002 0.0214 0.0057 -0.0011 0.0386 -0.0030 0.1084 0.0260 -0.9138 0.0182 -0.1269 -0.3563 -0.0383 -0.0761 57. (0.00017) RY*( 5) N 3 s( 2.48%)p 0.19( 0.48%)d39.09( 97.04%) 0.0000 0.0011 0.1566 -0.0175 -0.0446 -0.0300 -0.0190 -0.0389 -0.0031 -0.0002 0.5795 0.0379 0.0870 -0.7899 0.0409 58. (0.00013) RY*( 6) N 3 s( 82.87%)p 0.02( 1.77%)d 0.19( 15.36%) 0.0000 0.0023 0.8908 -0.1874 -0.0038 0.0207 0.0266 -0.1286 0.0011 -0.0013 0.1370 -0.0058 -0.0519 0.2917 0.2170 59. (0.00003) RY*( 7) N 3 s( 14.36%)p 0.13( 1.90%)d 5.83( 83.73%) 60. (0.00002) RY*( 8) N 3 s( 20.19%)p 0.01( 0.11%)d 3.95( 79.70%) 61. (0.00000) RY*( 9) N 3 s( 75.89%)p 0.00( 0.11%)d 0.32( 24.00%) 62. (0.00000) RY*(10) N 3 s( 1.70%)p 4.32( 7.34%)d53.53( 90.96%) 63. (0.00685) RY*( 1) C 4 s( 2.37%)p37.08( 88.04%)d 4.04( 9.59%) 0.0000 0.0324 0.1476 -0.0301 0.0366 -0.9255 -0.0410 0.1441 -0.0020 -0.0085 -0.2991 -0.0331 -0.0255 0.0612 0.0300 64. (0.00506) RY*( 2) C 4 s( 1.52%)p61.78( 93.66%)d 3.18( 4.82%) 0.0000 -0.0220 0.0906 0.0805 -0.0366 -0.0655 -0.0148 -0.9603 -0.0021 -0.0927 -0.2065 -0.0222 -0.0181 0.0522 0.0451 65. (0.00113) RY*( 3) C 4 s( 0.99%)p12.60( 12.47%)d87.48( 86.54%) 0.0000 -0.0011 0.0975 0.0198 0.0046 0.0295 0.0032 0.0459 -0.0142 -0.3485 0.0653 -0.8616 0.3397 0.0367 0.0458 66. (0.00063) RY*( 4) C 4 s( 34.82%)p 0.38( 13.09%)d 1.50( 52.09%) 0.0000 0.0004 0.5900 0.0036 0.0239 0.2743 0.0027 0.1226 -0.0011 0.2002 -0.5803 -0.0321 0.0592 -0.4160 0.0814 67. (0.00060) RY*( 5) C 4 s( 1.72%)p44.24( 76.27%)d12.76( 22.00%) 0.0000 -0.0023 0.1298 0.0199 0.0070 0.0614 0.0031 0.1021 -0.0017 -0.8651 -0.0770 0.2052 -0.3878 -0.1358 -0.0563 68. (0.00027) RY*( 6) C 4 s( 51.07%)p 0.04( 2.22%)d 0.91( 46.71%) 0.0000 0.0074 0.7124 0.0563 0.0253 -0.1191 0.0184 -0.0707 0.0004 0.0454 0.6707 0.1191 0.0245 0.0035 0.0499 69. (0.00009) RY*( 7) C 4 s( 33.15%)p 0.11( 3.52%)d 1.91( 63.32%) 70. (0.00005) RY*( 8) C 4 s( 57.04%)p 0.05( 2.83%)d 0.70( 40.12%) 71. (0.00001) RY*( 9) C 4 s( 0.05%)p99.99( 7.76%)d99.99( 92.19%) 72. (0.00001) RY*(10) C 4 s( 17.35%)p 0.01( 0.26%)d 4.75( 82.40%) 73. (0.00509) RY*( 1) C 5 s( 2.88%)p33.37( 96.14%)d 0.34( 0.98%) 0.0000 -0.0011 0.1689 0.0167 0.0098 0.3248 -0.0165 0.9229 -0.0053 -0.0601 -0.0800 0.0158 -0.0004 0.0562 0.0037 74. (0.00476) RY*( 2) C 5 s( 2.36%)p38.96( 91.76%)d 2.50( 5.88%) 0.0000 0.0011 0.1527 -0.0158 -0.0216 -0.9081 -0.0039 0.2997 -0.0014 -0.0520 -0.0385 0.0068 0.0106 -0.2385 0.0177 75. (0.00095) RY*( 3) C 5 s( 84.90%)p 0.06( 5.28%)d 0.12( 9.82%) 0.0000 0.0051 0.9211 0.0223 0.0121 0.0839 -0.0026 -0.1799 -0.0026 -0.1150 0.3092 -0.0381 -0.0137 0.0167 0.0258 76. (0.00064) RY*( 4) C 5 s( 1.05%)p44.44( 46.60%)d49.92( 52.35%) 0.0000 0.0007 0.1021 -0.0075 0.0004 -0.0109 -0.0040 0.0281 0.0082 0.6819 -0.0384 -0.2196 0.6793 0.0320 0.1065 77. (0.00047) RY*( 5) C 5 s( 0.81%)p40.30( 32.80%)d81.58( 66.39%) 0.0000 0.0010 0.0899 0.0070 -0.0006 0.0147 0.0003 0.0209 -0.0027 0.5721 -0.1067 -0.3775 -0.6903 -0.1310 -0.1278 78. (0.00022) RY*( 6) C 5 s( 0.13%)p99.99( 18.13%)d99.99( 81.74%) 0.0000 0.0013 0.0341 -0.0096 -0.0010 0.0015 -0.0058 0.0247 -0.0118 0.4249 0.1771 0.8744 -0.1350 -0.0551 -0.0156 79. (0.00016) RY*( 7) C 5 s( 2.86%)p 2.29( 6.54%)d31.67( 90.60%) 0.0000 0.0032 0.1675 -0.0233 -0.0067 0.2090 0.0152 -0.1210 -0.0021 -0.0825 -0.6065 0.1305 0.0884 -0.7064 0.1193 80. (0.00011) RY*( 8) C 5 s( 5.28%)p 0.53( 2.78%)d17.43( 91.94%) 0.0000 0.0005 0.2181 0.0719 0.0130 -0.1353 0.0140 -0.0942 -0.0012 0.0166 -0.6893 0.1570 -0.0717 0.6425 0.0411 81. (0.00006) RY*( 9) C 5 s( 70.75%)p 0.00( 0.03%)d 0.41( 29.21%) 82. (0.00001) RY*(10) C 5 s( 29.01%)p 0.00( 0.04%)d 2.45( 70.95%) 83. (0.00565) RY*( 1) C 6 s( 0.16%)p99.99( 94.46%)d33.21( 5.38%) 0.0000 -0.0084 0.0389 0.0061 -0.0122 -0.6681 0.0282 0.7042 0.0028 0.0372 0.1874 0.0064 -0.0145 0.1336 0.0242 84. (0.00338) RY*( 2) C 6 s( 0.14%)p99.99( 97.90%)d13.60( 1.95%) 0.0000 -0.0108 0.0361 0.0042 -0.0318 0.7329 -0.0051 0.6532 -0.0013 0.1192 0.1357 0.0166 -0.0020 -0.0202 0.0210 85. (0.00064) RY*( 3) C 6 s( 0.31%)p41.53( 12.80%)d99.99( 86.90%) 0.0000 0.0008 0.0555 0.0022 0.0006 -0.0101 -0.0015 -0.0511 0.0114 0.3537 0.0807 -0.8134 -0.4403 -0.0023 -0.0832 86. (0.00035) RY*( 4) C 6 s( 71.81%)p 0.30( 21.69%)d 0.09( 6.50%) 0.0000 0.0031 0.8378 0.1272 0.0136 0.0144 -0.0129 0.0174 0.0004 -0.4648 0.0191 -0.1870 0.0738 -0.1518 0.0338 87. (0.00033) RY*( 5) C 6 s( 26.35%)p 2.17( 57.23%)d 0.62( 16.42%) 0.0000 0.0040 0.5089 0.0671 0.0061 -0.0441 -0.0056 -0.1182 -0.0066 0.7458 -0.0316 0.3927 -0.0618 0.0568 0.0449 88. (0.00010) RY*( 6) C 6 s( 1.32%)p 1.52( 2.00%)d73.47( 96.69%) 89. (0.00005) RY*( 7) C 6 s( 67.35%)p 0.00( 0.05%)d 0.48( 32.60%) 90. (0.00004) RY*( 8) C 6 s( 0.17%)p37.16( 6.43%)d99.99( 93.40%) 91. (0.00001) RY*( 9) C 6 s( 0.40%)p18.96( 7.50%)d99.99( 92.11%) 92. (0.00001) RY*(10) C 6 s( 32.02%)p 0.00( 0.11%)d 2.12( 67.87%) 93. (0.00170) RY*( 1) H 7 s(100.00%) -0.0036 1.0000 94. (0.01729) RY*( 1) C 8 s( 10.33%)p 8.61( 88.89%)d 0.08( 0.79%) 0.0000 0.0389 0.3149 -0.0505 -0.0198 0.3870 0.0368 -0.8498 -0.0143 0.1225 -0.0557 -0.0080 -0.0264 -0.0607 -0.0182 95. (0.00866) RY*( 2) C 8 s( 1.63%)p48.16( 78.41%)d12.26( 19.96%) 0.0000 0.0333 0.1211 -0.0224 -0.0266 0.7854 -0.0240 0.4049 0.0085 0.0440 -0.2971 0.0828 0.1104 0.3037 -0.0099 96. (0.00344) RY*( 3) C 8 s( 1.13%)p 8.08( 9.10%)d79.72( 89.77%) 0.0000 -0.0028 0.1004 0.0341 -0.0016 -0.0083 -0.0097 -0.0135 -0.0481 -0.2972 0.0189 -0.0295 0.8493 -0.2475 -0.3375 97. (0.00214) RY*( 4) C 8 s( 1.16%)p21.27( 24.76%)d63.65( 74.08%) 0.0000 -0.0112 0.0837 0.0672 -0.0263 -0.3510 -0.0094 -0.2032 -0.0092 -0.2867 -0.4249 -0.0191 0.1159 0.7386 0.0308 98. (0.00101) RY*( 5) C 8 s( 53.71%)p 0.30( 16.27%)d 0.56( 30.02%) 0.0000 -0.0066 0.7245 -0.1106 -0.0294 -0.1949 0.0219 0.1836 0.0094 0.2993 0.4210 0.2270 0.0585 0.2441 -0.0915 99. (0.00072) RY*( 6) C 8 s( 2.58%)p 2.76( 7.12%)d35.07( 90.31%) 0.0000 0.0064 0.1589 -0.0215 -0.0071 0.1233 0.0110 0.0645 -0.0218 -0.2262 0.3166 -0.8801 -0.0850 0.1442 0.0166 100. (0.00024) RY*( 7) C 8 s( 85.72%)p 0.04( 3.29%)d 0.13( 10.99%) 0.0000 0.0031 0.3273 0.8661 -0.0167 0.0069 -0.0062 0.0668 -0.0030 -0.1674 -0.0840 0.0374 -0.0966 -0.2015 0.2270 101. (0.00017) RY*( 8) C 8 s( 29.28%)p 0.23( 6.70%)d 2.19( 64.02%) 0.0000 -0.0186 0.4317 -0.3258 -0.0032 -0.1970 -0.0211 0.1665 0.0006 -0.0038 -0.6304 -0.2067 -0.1749 -0.4072 -0.0610 102. (0.00006) RY*( 9) C 8 s( 10.09%)p 6.46( 65.14%)d 2.46( 24.78%) 103. (0.00001) RY*(10) C 8 s( 4.51%)p 0.15( 0.66%)d21.01( 94.83%) 104. (0.00150) RY*( 1) N 9 s( 12.04%)p 6.76( 81.35%)d 0.55( 6.61%) 0.0000 -0.0005 0.3469 -0.0078 -0.0031 -0.5649 -0.0025 0.5433 0.0195 0.4458 0.0052 0.0432 0.1658 -0.1905 -0.0218 105. (0.00107) RY*( 2) N 9 s( 3.79%)p23.27( 88.18%)d 2.12( 8.03%) 0.0000 0.0012 0.1891 -0.0460 0.0022 -0.4949 -0.0067 0.0469 -0.0147 -0.7965 -0.0052 -0.0587 -0.2189 -0.1337 0.1052 106. (0.00075) RY*( 3) N 9 s( 52.28%)p 0.45( 23.29%)d 0.47( 24.43%) 0.0000 -0.0044 0.7215 -0.0477 0.0095 -0.0353 -0.0004 -0.4747 -0.0048 0.0786 0.3222 -0.0469 0.1201 0.3518 0.0089 107. (0.00016) RY*( 4) N 9 s( 12.80%)p 6.39( 81.78%)d 0.42( 5.43%) 0.0000 0.0199 0.3390 0.1124 -0.0106 0.5769 -0.0257 0.6347 0.0123 -0.2851 0.1460 -0.0840 0.1036 0.1173 0.0374 108. (0.00003) RY*( 5) N 9 s( 12.48%)p 0.14( 1.72%)d 6.87( 85.80%) 109. (0.00002) RY*( 6) N 9 s( 8.78%)p 0.04( 0.37%)d10.35( 90.85%) 110. (0.00003) RY*( 7) N 9 s( 9.43%)p 1.24( 11.67%)d 8.37( 78.90%) 111. (0.00000) RY*( 8) N 9 s( 1.76%)p 3.98( 7.02%)d51.70( 91.21%) 112. (0.00000) RY*( 9) N 9 s( 80.79%)p 0.04( 3.14%)d 0.20( 16.08%) 113. (0.00001) RY*(10) N 9 s( 5.93%)p 0.27( 1.58%)d15.60( 92.50%) 114. (0.00262) RY*( 1) H 10 s(100.00%) 0.0060 1.0000 115. (0.00134) RY*( 1) H 11 s(100.00%) -0.0040 1.0000 116. (0.00176) RY*( 1) O 12 s( 0.92%)p99.99( 98.54%)d 0.59( 0.54%) 0.0000 0.0032 0.0904 -0.0315 0.0137 -0.8367 -0.0004 -0.4897 0.0014 0.2130 0.0690 0.0016 -0.0007 -0.0139 0.0213 117. (0.00071) RY*( 2) O 12 s( 0.23%)p99.99( 97.85%)d 8.20( 1.92%) 0.0000 0.0015 0.0480 0.0051 0.0054 -0.0815 -0.0025 -0.2587 -0.0084 -0.9512 0.0333 -0.1201 -0.0306 -0.0348 0.0384 118. (0.00021) RY*( 3) O 12 s( 28.45%)p 1.86( 52.93%)d 0.65( 18.63%) 0.0000 0.0150 0.5208 -0.1140 0.0117 0.4448 -0.0348 -0.5555 0.0085 0.1465 0.2574 -0.0426 0.1508 0.2496 0.1821 119. (0.00010) RY*( 4) O 12 s( 62.85%)p 0.28( 17.46%)d 0.31( 19.69%) 120. (0.00008) RY*( 5) O 12 s( 52.92%)p 0.27( 14.46%)d 0.62( 32.62%) 121. (0.00005) RY*( 6) O 12 s( 18.29%)p 0.27( 4.93%)d 4.20( 76.77%) 122. (0.00003) RY*( 7) O 12 s( 5.85%)p 0.30( 1.74%)d15.79( 92.41%) 123. (0.00000) RY*( 8) O 12 s( 2.34%)p 0.49( 1.14%)d41.28( 96.52%) 124. (0.00001) RY*( 9) O 12 s( 22.55%)p 0.51( 11.46%)d 2.93( 65.99%) 125. (0.00001) RY*(10) O 12 s( 5.63%)p 0.07( 0.38%)d16.69( 93.98%) 126. (0.00139) RY*( 1) H 13 s(100.00%) -0.0037 1.0000 127. (0.00106) RY*( 1) H 14 s(100.00%) -0.0034 1.0000 128. (0.00092) RY*( 1) H 15 s(100.00%) -0.0019 1.0000 129. (0.02649) BD*( 1) C 1 - C 2 ( 49.08%) 0.7006* C 1 s( 34.38%)p 1.91( 65.58%)d 0.00( 0.04%) 0.0001 -0.5863 0.0069 -0.0007 -0.3642 -0.0352 0.7199 0.0022 0.0607 -0.0003 0.0109 0.0009 -0.0029 0.0133 0.0111 ( 50.92%) -0.7136* C 2 s( 38.17%)p 1.62( 61.78%)d 0.00( 0.05%) -0.0001 -0.6179 0.0001 -0.0020 0.3419 -0.0247 -0.7039 -0.0259 -0.0647 -0.0030 0.0162 0.0015 -0.0022 0.0100 0.0090 130. (0.01460) BD*( 1) C 1 - C 6 ( 50.18%) 0.7084* C 1 s( 35.00%)p 1.86( 64.96%)d 0.00( 0.04%) 0.0000 0.5915 -0.0083 0.0013 -0.8015 -0.0139 0.0763 0.0337 -0.0097 0.0030 0.0005 0.0007 0.0003 0.0169 -0.0116 ( 49.82%) -0.7059* C 6 s( 35.34%)p 1.83( 64.62%)d 0.00( 0.04%) 0.0000 0.5943 -0.0112 0.0001 0.8027 0.0144 -0.0205 0.0345 0.0112 0.0032 -0.0047 0.0002 0.0000 0.0161 -0.0108 131. (0.27866) BD*( 2) C 1 - C 6 ( 46.45%) 0.6815* C 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0011 -0.0006 -0.0002 0.0201 -0.0005 0.0931 -0.0019 -0.9951 0.0134 -0.0017 0.0172 0.0123 0.0009 0.0025 ( 53.55%) -0.7318* C 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0001 -0.0011 -0.0015 -0.0001 0.0168 -0.0006 0.0879 -0.0003 -0.9957 0.0039 0.0018 -0.0195 0.0132 0.0018 0.0011 132. (0.01309) BD*( 1) C 1 - H 15 ( 37.57%) 0.6129* C 1 s( 30.59%)p 2.27( 69.37%)d 0.00( 0.05%) 0.0003 -0.5529 -0.0111 0.0019 -0.4717 0.0084 -0.6824 0.0121 -0.0728 0.0015 -0.0173 -0.0020 -0.0030 0.0063 0.0117 ( 62.43%) -0.7901* H 15 s(100.00%) -1.0000 -0.0019 133. (0.01488) BD*( 1) C 2 - N 3 ( 59.38%) 0.7706* C 2 s( 31.15%)p 2.21( 68.78%)d 0.00( 0.07%) 0.0000 0.5576 -0.0253 -0.0003 -0.4415 0.0138 -0.6946 -0.0645 -0.0773 -0.0069 0.0202 0.0023 0.0037 -0.0100 -0.0121 ( 40.62%) -0.6373* N 3 s( 35.40%)p 1.82( 64.41%)d 0.01( 0.19%) -0.0001 0.5949 -0.0080 -0.0004 0.4521 0.0307 0.6565 -0.0020 0.0885 0.0004 0.0214 0.0026 0.0088 -0.0280 -0.0247 134. (0.36768) BD*( 2) C 2 - N 3 ( 58.86%) 0.7672* C 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0030 0.0008 0.0002 -0.0217 0.0005 -0.0993 0.0017 0.9944 -0.0121 0.0026 -0.0216 -0.0149 -0.0010 -0.0037 ( 41.14%) -0.6414* N 3 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0001 -0.0023 0.0004 0.0000 -0.0244 -0.0001 -0.1148 -0.0015 0.9918 0.0122 0.0010 -0.0175 0.0455 0.0057 0.0086 135. (0.02070) BD*( 1) C 2 - H 14 ( 38.31%) 0.6190* C 2 s( 30.64%)p 2.26( 69.30%)d 0.00( 0.06%) 0.0004 -0.5533 -0.0158 0.0018 -0.8277 0.0254 0.0833 0.0121 -0.0114 0.0019 0.0041 -0.0006 0.0004 -0.0219 0.0111 ( 61.69%) -0.7854* H 14 s(100.00%) -1.0000 -0.0034 136. (0.01453) BD*( 1) N 3 - C 4 ( 41.00%) 0.6403* N 3 s( 35.38%)p 1.82( 64.42%)d 0.01( 0.20%) -0.0001 0.5948 -0.0092 -0.0002 -0.8017 -0.0157 0.0168 -0.0258 -0.0164 -0.0034 -0.0198 -0.0008 0.0011 0.0300 -0.0259 ( 59.00%) -0.7681* C 4 s( 31.76%)p 2.15( 68.18%)d 0.00( 0.06%) 0.0000 0.5628 -0.0283 -0.0011 0.8223 0.0438 -0.0376 -0.0480 0.0090 -0.0039 -0.0024 0.0006 -0.0004 0.0213 -0.0117 137. (0.03353) BD*( 1) C 4 - C 5 ( 51.81%) 0.7198* C 4 s( 37.93%)p 1.64( 62.03%)d 0.00( 0.05%) -0.0001 -0.6158 -0.0020 -0.0034 0.3906 0.0205 -0.6772 0.0052 -0.0926 0.0027 0.0160 0.0023 -0.0033 0.0100 0.0090 ( 48.19%) -0.6942* C 5 s( 34.71%)p 1.88( 65.26%)d 0.00( 0.04%) 0.0003 -0.5891 0.0075 -0.0004 -0.3716 0.0080 0.7151 0.0131 0.0534 0.0037 0.0139 0.0010 -0.0018 0.0073 0.0105 138. (0.33642) BD*( 2) C 4 - C 5 ( 54.32%) 0.7370* C 4 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0002 -0.0070 0.0043 0.0006 -0.0123 0.0041 -0.1361 0.0019 0.9903 -0.0119 0.0002 -0.0030 0.0202 0.0031 0.0046 ( 45.68%) -0.6759* C 5 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0000 -0.0074 0.0040 -0.0001 -0.0164 0.0013 -0.0891 0.0028 0.9957 -0.0003 -0.0014 0.0115 -0.0091 -0.0018 -0.0009 139. (0.02239) BD*( 1) C 4 - H 13 ( 38.63%) 0.6215* C 4 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) -0.0004 0.5496 0.0161 -0.0023 -0.4085 0.0317 -0.7205 0.0084 -0.1004 -0.0023 0.0192 0.0025 0.0045 -0.0108 -0.0106 ( 61.37%) -0.7834* H 13 s(100.00%) 1.0000 0.0037 140. (0.02048) BD*( 1) C 5 - C 6 ( 48.90%) 0.6993* C 5 s( 34.11%)p 1.93( 65.85%)d 0.00( 0.03%) 0.0002 -0.5840 0.0067 -0.0006 -0.4170 0.0078 -0.6921 -0.0148 -0.0731 -0.0027 -0.0134 -0.0009 -0.0028 0.0061 0.0103 ( 51.10%) -0.7149* C 6 s( 34.10%)p 1.93( 65.85%)d 0.00( 0.04%) 0.0000 -0.5839 0.0066 -0.0024 0.4484 0.0218 0.6726 -0.0042 0.0676 -0.0001 -0.0146 -0.0014 -0.0027 0.0088 0.0115 141. (0.07209) BD*( 1) C 5 - C 8 ( 47.39%) 0.6884* C 5 s( 31.15%)p 2.21( 68.81%)d 0.00( 0.04%) 0.0001 -0.5581 -0.0068 0.0012 0.8288 -0.0174 -0.0294 -0.0015 0.0069 0.0010 0.0012 0.0002 -0.0010 -0.0170 0.0104 ( 52.61%) -0.7254* C 8 s( 35.96%)p 1.78( 63.99%)d 0.00( 0.05%) 0.0000 -0.5988 -0.0305 -0.0063 -0.7984 0.0193 0.0442 -0.0078 0.0025 0.0030 0.0079 -0.0016 -0.0012 -0.0203 0.0071 142. (0.01524) BD*( 1) C 6 - H 7 ( 36.56%) 0.6046* C 6 s( 30.53%)p 2.27( 69.42%)d 0.00( 0.05%) 0.0003 -0.5524 -0.0132 0.0020 0.3906 -0.0111 -0.7335 0.0133 -0.0576 0.0023 0.0160 0.0015 -0.0028 0.0095 0.0115 ( 63.44%) -0.7965* H 7 s(100.00%) -1.0000 -0.0036 143. (0.06789) BD*( 1) C 8 - N 9 ( 61.68%) 0.7854* C 8 s( 31.38%)p 2.18( 68.50%)d 0.00( 0.12%) -0.0001 0.5600 -0.0115 -0.0077 -0.4566 -0.0346 -0.6749 -0.0148 0.1402 0.0010 0.0266 -0.0048 -0.0077 -0.0158 -0.0125 ( 38.32%) -0.6190* N 9 s( 37.74%)p 1.65( 62.22%)d 0.00( 0.04%) 0.0001 0.6143 0.0031 0.0023 0.4162 0.0028 0.6590 0.0105 -0.1207 -0.0021 0.0128 0.0017 -0.0017 -0.0063 -0.0127 144. (0.02281) BD*( 1) C 8 - O 12 ( 65.16%) 0.8072* C 8 s( 31.43%)p 2.18( 68.47%)d 0.00( 0.10%) -0.0002 0.5599 -0.0279 -0.0023 -0.3795 -0.0334 0.7318 0.0405 0.0458 -0.0175 -0.0241 0.0013 0.0002 -0.0166 -0.0133 ( 34.84%) -0.5903* O 12 s( 39.62%)p 1.52( 60.03%)d 0.01( 0.34%) 0.0000 0.6294 -0.0108 -0.0009 0.3486 -0.0024 -0.6141 0.0103 0.3186 -0.0036 -0.0398 0.0135 -0.0233 -0.0261 -0.0211 145. (0.27667) BD*( 2) C 8 - O 12 ( 69.28%) 0.8324* C 8 s( 1.09%)p90.63( 98.73%)d 0.17( 0.18%) 0.0001 -0.1037 0.0115 0.0027 0.0841 0.0079 0.0620 -0.0183 0.9873 -0.0341 0.0019 -0.0185 0.0361 -0.0061 -0.0109 ( 30.72%) -0.5542* O 12 s( 1.40%)p70.08( 98.28%)d 0.22( 0.32%) 0.0000 -0.1184 0.0025 -0.0004 -0.0400 0.0012 0.3387 -0.0030 0.9308 -0.0097 0.0122 0.0237 -0.0414 0.0165 0.0215 146. (0.00971) BD*( 1) N 9 - H 10 ( 28.70%) 0.5357* N 9 s( 28.14%)p 2.55( 71.81%)d 0.00( 0.05%) -0.0002 0.5305 -0.0016 -0.0011 -0.8402 -0.0148 0.0538 -0.0169 0.0939 0.0012 -0.0068 -0.0097 -0.0010 0.0148 -0.0117 ( 71.30%) -0.8444* H 10 s(100.00%) 1.0000 -0.0060 147. (0.01177) BD*( 1) N 9 - H 11 ( 29.28%) 0.5411* N 9 s( 28.95%)p 2.45( 71.00%)d 0.00( 0.05%) 0.0003 -0.5381 0.0062 0.0015 -0.3461 0.0092 0.6427 0.0234 -0.4200 -0.0066 0.0090 -0.0108 0.0171 0.0034 0.0020 ( 70.72%) -0.8409* H 11 s(100.00%) -1.0000 -0.0040 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 94.6 295.2 94.2 298.9 3.7 85.1 113.5 1.8 2. BD ( 1) C 1 - C 6 90.7 176.6 90.5 172.3 4.3 89.0 1.0 4.4 3. BD ( 2) C 1 - C 6 90.7 176.6 5.4 257.9 89.9 5.1 259.5 89.9 5. BD ( 1) C 2 - N 3 95.9 238.6 95.5 240.6 2.0 83.8 53.6 5.0 6. BD ( 2) C 2 - N 3 95.9 238.6 174.2 77.7 89.6 173.2 78.1 89.6 7. BD ( 1) C 2 - H 14 89.1 354.6 89.3 353.2 1.4 -- -- -- 8. BD ( 1) N 3 - C 4 90.6 175.9 91.4 180.6 4.8 89.7 354.4 1.6 9. BD ( 1) C 4 - C 5 84.8 120.2 83.5 121.5 1.8 94.0 296.5 3.8 10. BD ( 2) C 4 - C 5 84.8 120.2 172.2 86.5 88.7 175.0 80.1 88.7 11. BD ( 1) C 4 - H 13 97.9 240.5 97.3 242.1 1.7 -- -- -- 12. BD ( 1) C 5 - C 6 85.1 57.6 84.7 59.9 2.4 94.7 234.9 2.7 13. BD ( 1) C 5 - C 8 90.6 175.8 90.6 177.8 2.1 90.4 357.3 1.9 14. BD ( 1) C 6 - H 7 86.1 119.0 86.1 117.8 1.2 -- -- -- 15. BD ( 1) C 8 - N 9 81.2 238.9 80.5 234.5 4.4 -- -- -- 16. BD ( 1) C 8 - O 12 100.1 117.8 88.2 118.1 12.0 65.7 299.8 14.4 17. BD ( 2) C 8 - O 12 100.1 117.8 173.9 205.4 79.7 159.9 276.6 81.3 18. BD ( 1) N 9 - H 10 84.1 173.9 83.7 177.5 3.7 -- -- -- 19. BD ( 1) N 9 - H 11 61.5 298.5 60.2 296.8 1.9 -- -- -- 29. LP ( 1) N 3 -- -- 95.1 297.4 -- -- -- -- 30. LP ( 1) N 9 -- -- 156.7 272.2 -- -- -- -- 31. LP ( 1) O 12 -- -- 100.5 118.7 -- -- -- -- 32. LP ( 2) O 12 -- -- 97.0 26.8 -- -- -- -- 131. BD*( 2) C 1 - C 6 90.7 176.6 5.4 257.9 89.9 5.1 259.5 89.9 134. BD*( 2) C 2 - N 3 95.9 238.6 174.2 77.7 89.6 173.2 78.1 89.6 138. BD*( 2) C 4 - C 5 84.8 120.2 172.2 86.5 88.7 175.0 80.1 88.7 145. BD*( 2) C 8 - O 12 100.1 117.8 173.9 205.4 79.7 159.9 276.6 81.3 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 / 54. RY*( 2) N 3 1.44 1.86 0.046 1. BD ( 1) C 1 - C 2 / 84. RY*( 2) C 6 1.95 1.47 0.048 1. BD ( 1) C 1 - C 2 /130. BD*( 1) C 1 - C 6 2.32 1.29 0.049 1. BD ( 1) C 1 - C 2 /132. BD*( 1) C 1 - H 15 1.16 1.18 0.033 1. BD ( 1) C 1 - C 2 /133. BD*( 1) C 2 - N 3 0.96 1.24 0.031 1. BD ( 1) C 1 - C 2 /135. BD*( 1) C 2 - H 14 1.06 1.18 0.032 1. BD ( 1) C 1 - C 2 /142. BD*( 1) C 6 - H 7 2.67 1.19 0.050 2. BD ( 1) C 1 - C 6 / 43. RY*( 1) C 2 1.65 1.56 0.045 2. BD ( 1) C 1 - C 6 / 74. RY*( 2) C 5 1.86 2.11 0.056 2. BD ( 1) C 1 - C 6 /129. BD*( 1) C 1 - C 2 2.13 1.27 0.046 2. BD ( 1) C 1 - C 6 /132. BD*( 1) C 1 - H 15 1.19 1.18 0.033 2. BD ( 1) C 1 - C 6 /135. BD*( 1) C 2 - H 14 2.27 1.18 0.046 2. BD ( 1) C 1 - C 6 /140. BD*( 1) C 5 - C 6 2.66 1.27 0.052 2. BD ( 1) C 1 - C 6 /141. BD*( 1) C 5 - C 8 2.99 1.13 0.053 2. BD ( 1) C 1 - C 6 /142. BD*( 1) C 6 - H 7 1.23 1.19 0.034 3. BD ( 2) C 1 - C 6 / 37. RY*( 5) C 1 0.57 1.15 0.025 3. BD ( 2) C 1 - C 6 / 47. RY*( 5) C 2 1.60 1.25 0.044 3. BD ( 2) C 1 - C 6 / 76. RY*( 4) C 5 0.63 1.61 0.031 3. BD ( 2) C 1 - C 6 /134. BD*( 2) C 2 - N 3 29.50 0.26 0.079 3. BD ( 2) C 1 - C 6 /138. BD*( 2) C 4 - C 5 17.53 0.28 0.063 4. BD ( 1) C 1 - H 15 / 44. RY*( 2) C 2 0.99 1.57 0.035 4. BD ( 1) C 1 - H 15 / 83. RY*( 1) C 6 0.98 1.79 0.037 4. BD ( 1) C 1 - H 15 /129. BD*( 1) C 1 - C 2 0.74 1.09 0.026 4. BD ( 1) C 1 - H 15 /130. BD*( 1) C 1 - C 6 0.95 1.11 0.029 4. BD ( 1) C 1 - H 15 /133. BD*( 1) C 2 - N 3 4.34 1.07 0.061 4. BD ( 1) C 1 - H 15 /140. BD*( 1) C 5 - C 6 3.48 1.10 0.055 5. BD ( 1) C 2 - N 3 / 34. RY*( 2) C 1 1.30 1.53 0.040 5. BD ( 1) C 2 - N 3 / 64. RY*( 2) C 4 3.08 1.86 0.068 5. BD ( 1) C 2 - N 3 /129. BD*( 1) C 1 - C 2 1.32 1.38 0.038 5. BD ( 1) C 2 - N 3 /132. BD*( 1) C 1 - H 15 1.55 1.29 0.040 5. BD ( 1) C 2 - N 3 /136. BD*( 1) N 3 - C 4 1.03 1.36 0.033 5. BD ( 1) C 2 - N 3 /139. BD*( 1) C 4 - H 13 2.41 1.28 0.050 6. BD ( 2) C 2 - N 3 / 37. RY*( 5) C 1 1.16 1.18 0.036 6. BD ( 2) C 2 - N 3 / 65. RY*( 3) C 4 1.60 2.21 0.057 6. BD ( 2) C 2 - N 3 /131. BD*( 2) C 1 - C 6 12.72 0.32 0.057 6. BD ( 2) C 2 - N 3 /138. BD*( 2) C 4 - C 5 27.07 0.32 0.084 7. BD ( 1) C 2 - H 14 / 33. RY*( 1) C 1 0.95 1.79 0.037 7. BD ( 1) C 2 - H 14 / 53. RY*( 1) N 3 1.21 1.38 0.037 7. BD ( 1) C 2 - H 14 /130. BD*( 1) C 1 - C 6 3.60 1.11 0.056 7. BD ( 1) C 2 - H 14 /136. BD*( 1) N 3 - C 4 4.64 1.07 0.063 8. BD ( 1) N 3 - C 4 / 44. RY*( 2) C 2 2.99 1.86 0.067 8. BD ( 1) N 3 - C 4 / 73. RY*( 1) C 5 1.55 1.90 0.049 8. BD ( 1) N 3 - C 4 /133. BD*( 1) C 2 - N 3 1.00 1.36 0.033 8. BD ( 1) N 3 - C 4 /135. BD*( 1) C 2 - H 14 2.29 1.29 0.049 8. BD ( 1) N 3 - C 4 /137. BD*( 1) C 4 - C 5 1.83 1.38 0.045 8. BD ( 1) N 3 - C 4 /139. BD*( 1) C 4 - H 13 0.54 1.28 0.023 8. BD ( 1) N 3 - C 4 /141. BD*( 1) C 5 - C 8 2.31 1.25 0.049 9. BD ( 1) C 4 - C 5 / 53. RY*( 1) N 3 0.60 1.57 0.027 9. BD ( 1) C 4 - C 5 / 54. RY*( 2) N 3 1.55 1.87 0.048 9. BD ( 1) C 4 - C 5 / 83. RY*( 1) C 6 0.72 1.97 0.034 9. BD ( 1) C 4 - C 5 / 95. RY*( 2) C 8 0.56 1.84 0.029 9. BD ( 1) C 4 - C 5 /136. BD*( 1) N 3 - C 4 1.13 1.25 0.034 9. BD ( 1) C 4 - C 5 /139. BD*( 1) C 4 - H 13 1.14 1.17 0.033 9. BD ( 1) C 4 - C 5 /140. BD*( 1) C 5 - C 6 3.54 1.28 0.060 9. BD ( 1) C 4 - C 5 /141. BD*( 1) C 5 - C 8 1.63 1.14 0.039 9. BD ( 1) C 4 - C 5 /142. BD*( 1) C 6 - H 7 2.21 1.20 0.046 9. BD ( 1) C 4 - C 5 /144. BD*( 1) C 8 - O 12 1.56 1.29 0.040 10. BD ( 2) C 4 - C 5 / 56. RY*( 4) N 3 0.59 1.20 0.026 10. BD ( 2) C 4 - C 5 / 85. RY*( 3) C 6 0.79 2.02 0.039 10. BD ( 2) C 4 - C 5 /131. BD*( 2) C 1 - C 6 21.50 0.29 0.072 10. BD ( 2) C 4 - C 5 /134. BD*( 2) C 2 - N 3 16.61 0.27 0.060 10. BD ( 2) C 4 - C 5 /138. BD*( 2) C 4 - C 5 0.94 0.28 0.015 10. BD ( 2) C 4 - C 5 /145. BD*( 2) C 8 - O 12 17.70 0.30 0.067 11. BD ( 1) C 4 - H 13 / 53. RY*( 1) N 3 1.28 1.39 0.038 11. BD ( 1) C 4 - H 13 / 74. RY*( 2) C 5 1.35 1.94 0.046 11. BD ( 1) C 4 - H 13 /133. BD*( 1) C 2 - N 3 4.54 1.07 0.062 11. BD ( 1) C 4 - H 13 /137. BD*( 1) C 4 - C 5 0.60 1.09 0.023 11. BD ( 1) C 4 - H 13 /140. BD*( 1) C 5 - C 6 4.06 1.10 0.060 12. BD ( 1) C 5 - C 6 / 33. RY*( 1) C 1 1.20 1.96 0.044 12. BD ( 1) C 5 - C 6 / 34. RY*( 2) C 1 0.86 1.41 0.031 12. BD ( 1) C 5 - C 6 / 63. RY*( 1) C 4 0.86 1.60 0.033 12. BD ( 1) C 5 - C 6 / 94. RY*( 1) C 8 1.39 1.52 0.041 12. BD ( 1) C 5 - C 6 /130. BD*( 1) C 1 - C 6 2.25 1.28 0.048 12. BD ( 1) C 5 - C 6 /132. BD*( 1) C 1 - H 15 2.49 1.17 0.048 12. BD ( 1) C 5 - C 6 /137. BD*( 1) C 4 - C 5 3.38 1.26 0.058 12. BD ( 1) C 5 - C 6 /139. BD*( 1) C 4 - H 13 2.39 1.16 0.047 12. BD ( 1) C 5 - C 6 /141. BD*( 1) C 5 - C 8 1.74 1.12 0.040 12. BD ( 1) C 5 - C 6 /142. BD*( 1) C 6 - H 7 1.10 1.18 0.032 12. BD ( 1) C 5 - C 6 /143. BD*( 1) C 8 - N 9 1.84 1.16 0.042 13. BD ( 1) C 5 - C 8 / 64. RY*( 2) C 4 1.07 1.69 0.038 13. BD ( 1) C 5 - C 8 / 83. RY*( 1) C 6 1.68 1.91 0.051 13. BD ( 1) C 5 - C 8 /116. RY*( 1) O 12 1.11 1.90 0.041 13. BD ( 1) C 5 - C 8 /130. BD*( 1) C 1 - C 6 2.27 1.24 0.047 13. BD ( 1) C 5 - C 8 /136. BD*( 1) N 3 - C 4 2.54 1.19 0.049 13. BD ( 1) C 5 - C 8 /137. BD*( 1) C 4 - C 5 1.95 1.22 0.044 13. BD ( 1) C 5 - C 8 /140. BD*( 1) C 5 - C 6 1.74 1.22 0.041 13. BD ( 1) C 5 - C 8 /144. BD*( 1) C 8 - O 12 0.61 1.24 0.025 13. BD ( 1) C 5 - C 8 /146. BD*( 1) N 9 - H 10 2.61 1.12 0.048 14. BD ( 1) C 6 - H 7 / 33. RY*( 1) C 1 1.01 1.79 0.038 14. BD ( 1) C 6 - H 7 / 74. RY*( 2) C 5 1.32 1.93 0.045 14. BD ( 1) C 6 - H 7 /129. BD*( 1) C 1 - C 2 3.31 1.09 0.054 14. BD ( 1) C 6 - H 7 /130. BD*( 1) C 1 - C 6 0.92 1.11 0.028 14. BD ( 1) C 6 - H 7 /137. BD*( 1) C 4 - C 5 4.02 1.09 0.059 14. BD ( 1) C 6 - H 7 /140. BD*( 1) C 5 - C 6 1.05 1.09 0.030 15. BD ( 1) C 8 - N 9 / 73. RY*( 1) C 5 1.28 1.90 0.044 15. BD ( 1) C 8 - N 9 /140. BD*( 1) C 5 - C 6 1.42 1.39 0.040 15. BD ( 1) C 8 - N 9 /144. BD*( 1) C 8 - O 12 0.59 1.40 0.026 15. BD ( 1) C 8 - N 9 /146. BD*( 1) N 9 - H 10 0.50 1.28 0.023 16. BD ( 1) C 8 - O 12 / 73. RY*( 1) C 5 0.76 2.10 0.036 16. BD ( 1) C 8 - O 12 / 94. RY*( 1) C 8 1.36 1.84 0.045 16. BD ( 1) C 8 - O 12 /137. BD*( 1) C 4 - C 5 1.26 1.58 0.040 16. BD ( 1) C 8 - O 12 /141. BD*( 1) C 5 - C 8 1.21 1.44 0.038 16. BD ( 1) C 8 - O 12 /143. BD*( 1) C 8 - N 9 0.70 1.48 0.029 16. BD ( 1) C 8 - O 12 /147. BD*( 1) N 9 - H 11 1.07 1.48 0.036 17. BD ( 2) C 8 - O 12 /138. BD*( 2) C 4 - C 5 3.98 0.40 0.039 17. BD ( 2) C 8 - O 12 /145. BD*( 2) C 8 - O 12 0.87 0.42 0.018 17. BD ( 2) C 8 - O 12 /147. BD*( 1) N 9 - H 11 0.80 0.83 0.023 18. BD ( 1) N 9 - H 10 / 94. RY*( 1) C 8 0.89 1.48 0.032 18. BD ( 1) N 9 - H 10 / 98. RY*( 5) C 8 0.64 2.56 0.036 18. BD ( 1) N 9 - H 10 /141. BD*( 1) C 5 - C 8 4.24 1.08 0.061 18. BD ( 1) N 9 - H 10 /144. BD*( 1) C 8 - O 12 0.67 1.24 0.026 19. BD ( 1) N 9 - H 11 / 95. RY*( 2) C 8 1.46 1.80 0.046 19. BD ( 1) N 9 - H 11 /144. BD*( 1) C 8 - O 12 3.56 1.25 0.060 19. BD ( 1) N 9 - H 11 /145. BD*( 2) C 8 - O 12 1.56 0.71 0.032 20. CR ( 1) C 1 / 43. RY*( 1) C 2 0.83 10.91 0.085 20. CR ( 1) C 1 / 44. RY*( 2) C 2 1.18 11.09 0.102 20. CR ( 1) C 1 / 83. RY*( 1) C 6 0.70 11.31 0.079 20. CR ( 1) C 1 / 84. RY*( 2) C 6 1.15 10.82 0.099 20. CR ( 1) C 1 /133. BD*( 1) C 2 - N 3 0.65 10.59 0.074 20. CR ( 1) C 1 /135. BD*( 1) C 2 - H 14 0.61 10.53 0.072 20. CR ( 1) C 1 /140. BD*( 1) C 5 - C 6 0.72 10.62 0.078 20. CR ( 1) C 1 /142. BD*( 1) C 6 - H 7 0.72 10.54 0.078 21. CR ( 1) C 2 / 33. RY*( 1) C 1 0.62 11.35 0.075 21. CR ( 1) C 2 / 34. RY*( 2) C 1 1.24 10.81 0.104 21. CR ( 1) C 2 / 54. RY*( 2) N 3 0.88 11.25 0.089 21. CR ( 1) C 2 /130. BD*( 1) C 1 - C 6 0.67 10.67 0.076 21. CR ( 1) C 2 /132. BD*( 1) C 1 - H 15 0.66 10.56 0.075 21. CR ( 1) C 2 /136. BD*( 1) N 3 - C 4 1.33 10.63 0.107 22. CR ( 1) N 3 / 43. RY*( 1) C 2 2.58 14.99 0.176 22. CR ( 1) N 3 / 63. RY*( 1) C 4 2.50 15.04 0.173 22. CR ( 1) N 3 /129. BD*( 1) C 1 - C 2 0.67 14.70 0.089 22. CR ( 1) N 3 /137. BD*( 1) C 4 - C 5 0.79 14.70 0.097 23. CR ( 1) C 4 / 54. RY*( 2) N 3 0.97 11.25 0.093 23. CR ( 1) C 4 / 73. RY*( 1) C 5 1.17 11.17 0.102 23. CR ( 1) C 4 / 74. RY*( 2) C 5 1.02 11.50 0.097 23. CR ( 1) C 4 /133. BD*( 1) C 2 - N 3 1.32 10.63 0.106 23. CR ( 1) C 4 /140. BD*( 1) C 5 - C 6 0.80 10.66 0.083 23. CR ( 1) C 4 /141. BD*( 1) C 5 - C 8 0.99 10.52 0.093 24. CR ( 1) C 5 / 63. RY*( 1) C 4 0.72 10.96 0.079 24. CR ( 1) C 5 / 64. RY*( 2) C 4 1.07 11.10 0.097 24. CR ( 1) C 5 / 84. RY*( 2) C 6 1.69 10.83 0.121 24. CR ( 1) C 5 / 95. RY*( 2) C 8 1.08 11.19 0.098 24. CR ( 1) C 5 /130. BD*( 1) C 1 - C 6 0.62 10.64 0.073 24. CR ( 1) C 5 /136. BD*( 1) N 3 - C 4 0.61 10.60 0.072 24. CR ( 1) C 5 /139. BD*( 1) C 4 - H 13 0.64 10.52 0.074 24. CR ( 1) C 5 /140. BD*( 1) C 5 - C 6 0.55 10.63 0.069 24. CR ( 1) C 5 /142. BD*( 1) C 6 - H 7 0.59 10.54 0.071 25. CR ( 1) C 6 / 34. RY*( 2) C 1 1.78 10.77 0.124 25. CR ( 1) C 6 / 73. RY*( 1) C 5 1.55 11.14 0.117 25. CR ( 1) C 6 / 75. RY*( 3) C 5 0.52 11.22 0.068 25. CR ( 1) C 6 / 93. RY*( 1) H 7 0.54 10.65 0.068 25. CR ( 1) C 6 /129. BD*( 1) C 1 - C 2 0.62 10.62 0.073 25. CR ( 1) C 6 /132. BD*( 1) C 1 - H 15 0.69 10.53 0.076 25. CR ( 1) C 6 /137. BD*( 1) C 4 - C 5 0.83 10.62 0.084 25. CR ( 1) C 6 /141. BD*( 1) C 5 - C 8 0.78 10.48 0.082 26. CR ( 1) C 8 / 74. RY*( 2) C 5 0.84 11.58 0.088 26. CR ( 1) C 8 /137. BD*( 1) C 4 - C 5 0.79 10.73 0.083 26. CR ( 1) C 8 /146. BD*( 1) N 9 - H 10 0.60 10.63 0.071 26. CR ( 1) C 8 /147. BD*( 1) N 9 - H 11 0.79 10.62 0.082 27. CR ( 1) N 9 / 94. RY*( 1) C 8 0.52 15.03 0.079 27. CR ( 1) N 9 / 95. RY*( 2) C 8 2.38 15.34 0.171 27. CR ( 1) N 9 /144. BD*( 1) C 8 - O 12 0.53 14.79 0.079 28. CR ( 1) O 12 / 94. RY*( 1) C 8 5.75 19.67 0.301 28. CR ( 1) O 12 /141. BD*( 1) C 5 - C 8 0.71 19.28 0.106 28. CR ( 1) O 12 /143. BD*( 1) C 8 - N 9 0.60 19.31 0.098 29. LP ( 1) N 3 / 43. RY*( 1) C 2 3.90 1.19 0.062 29. LP ( 1) N 3 / 63. RY*( 1) C 4 3.69 1.24 0.061 29. LP ( 1) N 3 /129. BD*( 1) C 1 - C 2 9.68 0.90 0.084 29. LP ( 1) N 3 /135. BD*( 1) C 2 - H 14 2.83 0.81 0.043 29. LP ( 1) N 3 /137. BD*( 1) C 4 - C 5 10.32 0.90 0.087 29. LP ( 1) N 3 /139. BD*( 1) C 4 - H 13 2.89 0.80 0.044 30. LP ( 1) N 9 / 96. RY*( 3) C 8 1.60 2.31 0.058 30. LP ( 1) N 9 /144. BD*( 1) C 8 - O 12 1.99 0.86 0.039 30. LP ( 1) N 9 /145. BD*( 2) C 8 - O 12 44.12 0.32 0.108 31. LP ( 1) O 12 / 94. RY*( 1) C 8 15.49 1.49 0.136 31. LP ( 1) O 12 / 98. RY*( 5) C 8 0.51 2.57 0.032 31. LP ( 1) O 12 /119. RY*( 4) O 12 0.63 3.12 0.040 31. LP ( 1) O 12 /141. BD*( 1) C 5 - C 8 2.45 1.09 0.047 31. LP ( 1) O 12 /143. BD*( 1) C 8 - N 9 1.61 1.13 0.038 32. LP ( 2) O 12 / 95. RY*( 2) C 8 1.69 1.37 0.044 32. LP ( 2) O 12 / 97. RY*( 4) C 8 1.69 2.38 0.059 32. LP ( 2) O 12 /141. BD*( 1) C 5 - C 8 20.31 0.66 0.105 32. LP ( 2) O 12 /143. BD*( 1) C 8 - N 9 25.19 0.70 0.120 131. BD*( 2) C 1 - C 6 / 35. RY*( 3) C 1 0.63 1.73 0.079 131. BD*( 2) C 1 - C 6 / 37. RY*( 5) C 1 0.78 0.86 0.062 131. BD*( 2) C 1 - C 6 / 87. RY*( 5) C 6 1.48 0.88 0.086 134. BD*( 2) C 2 - N 3 / 37. RY*( 5) C 1 0.64 0.88 0.050 134. BD*( 2) C 2 - N 3 / 45. RY*( 3) C 2 1.47 1.79 0.107 134. BD*( 2) C 2 - N 3 / 56. RY*( 4) N 3 2.09 0.93 0.092 134. BD*( 2) C 2 - N 3 /131. BD*( 2) C 1 - C 6 137.28 0.02 0.084 134. BD*( 2) C 2 - N 3 /138. BD*( 2) C 4 - C 5 174.70 0.02 0.080 138. BD*( 2) C 4 - C 5 / 67. RY*( 5) C 4 2.12 0.86 0.093 138. BD*( 2) C 4 - C 5 / 78. RY*( 6) C 5 0.57 1.71 0.068 138. BD*( 2) C 4 - C 5 /145. BD*( 2) C 8 - O 12 97.04 0.02 0.071 145. BD*( 2) C 8 - O 12 / 96. RY*( 3) C 8 1.01 1.99 0.107 145. BD*( 2) C 8 - O 12 /102. RY*( 9) C 8 1.24 1.28 0.096 145. BD*( 2) C 8 - O 12 /117. RY*( 2) O 12 1.18 1.03 0.084 145. BD*( 2) C 8 - O 12 /144. BD*( 1) C 8 - O 12 4.21 0.54 0.110 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H6N2O) 1. BD ( 1) C 1 - C 2 1.98706 -0.71346 142(v),130(g),84(v),54(v) 132(g),135(g),133(g) 2. BD ( 1) C 1 - C 6 1.98053 -0.71142 141(v),140(g),135(v),129(g) 74(v),43(v),142(g),132(g) 3. BD ( 2) C 1 - C 6 1.63536 -0.26222 134(v),138(v),47(v),76(v) 37(g) 4. BD ( 1) C 1 - H 15 1.98201 -0.53712 133(v),140(v),44(v),83(v) 130(g),129(g) 5. BD ( 1) C 2 - N 3 1.98646 -0.82474 64(v),139(v),132(v),129(g) 34(v),136(g) 6. BD ( 2) C 2 - N 3 1.70336 -0.30043 138(v),131(v),65(v),37(v) 7. BD ( 1) C 2 - H 14 1.98321 -0.53299 136(v),130(v),53(v),33(v) 8. BD ( 1) N 3 - C 4 1.98580 -0.82760 44(v),141(v),135(v),137(g) 73(v),133(g),139(g) 9. BD ( 1) C 4 - C 5 1.98197 -0.71875 140(g),142(v),141(g),144(v) 54(v),139(g),136(g),83(v) 53(v),95(v) 10. BD ( 2) C 4 - C 5 1.63148 -0.26618 131(v),145(v),134(v),85(v) 138(g),56(v) 11. BD ( 1) C 4 - H 13 1.98193 -0.53872 133(v),140(v),74(v),53(v) 137(g) 12. BD ( 1) C 5 - C 6 1.97381 -0.70339 137(g),132(v),139(v),130(g) 143(v),141(g),94(v),33(v) 142(g),34(v),63(v) 13. BD ( 1) C 5 - C 8 1.97596 -0.66195 146(v),136(v),130(v),137(g) 140(g),83(v),116(v),64(v) 144(g) 14. BD ( 1) C 6 - H 7 1.98134 -0.53152 137(v),129(v),74(v),140(g) 33(v),130(g) 15. BD ( 1) C 8 - N 9 1.99482 -0.82917 140(v),73(v),144(g),146(g) 16. BD ( 1) C 8 - O 12 1.99510 -1.02622 94(g),137(v),141(g),147(v) 73(v),143(g) 17. BD ( 2) C 8 - O 12 1.98063 -0.38451 138(v),145(g),147(v) 18. BD ( 1) N 9 - H 10 1.98884 -0.66203 141(v),94(v),144(v),98(v) 19. BD ( 1) N 9 - H 11 1.98699 -0.67647 144(v),145(v),95(v) 20. CR ( 1) C 1 1.99908 -10.06334 44(v),84(v),43(v),142(v) 140(v),83(v),133(v),135(v) 21. CR ( 1) C 2 1.99921 -10.09948 136(v),34(v),54(v),130(v) 132(v),33(v) 22. CR ( 1) N 3 1.99948 -14.14732 43(v),63(v),137(v),129(v) 23. CR ( 1) C 4 1.99915 -10.09965 133(v),73(v),141(v),74(v) 54(v),140(v) 24. CR ( 1) C 5 1.99889 -10.06665 84(v),95(v),64(v),63(v) 139(v),130(v),136(v),142(v) 140(g) 25. CR ( 1) C 6 1.99906 -10.06589 34(v),73(v),137(v),141(v) 132(v),129(v),93(v),75(v) 26. CR ( 1) C 8 1.99933 -10.17424 74(v),137(v),147(v),146(v) 27. CR ( 1) N 9 1.99949 -14.21429 95(v),144(v),94(v) 28. CR ( 1) O 12 1.99980 -18.85893 94(v),141(v),143(v) 29. LP ( 1) N 3 1.92501 -0.34512 137(v),129(v),43(v),63(v) 139(v),135(v) 30. LP ( 1) N 9 1.76574 -0.28546 145(v),144(v),96(v) 31. LP ( 1) O 12 1.97728 -0.67373 94(v),141(v),143(v),119(g) 98(v) 32. LP ( 2) O 12 1.86405 -0.24308 143(v),141(v),97(v),95(v) 33. RY*( 1) C 1 0.00415 1.25433 34. RY*( 2) C 1 0.00235 0.70906 35. RY*( 3) C 1 0.00049 1.75659 36. RY*( 4) C 1 0.00038 0.99343 37. RY*( 5) C 1 0.00029 0.88388 38. RY*( 6) C 1 0.00009 2.36345 39. RY*( 7) C 1 0.00005 2.20780 40. RY*( 8) C 1 0.00004 3.59011 41. RY*( 9) C 1 0.00000 1.69859 42. RY*( 10) C 1 0.00001 2.82747 43. RY*( 1) C 2 0.00714 0.84520 44. RY*( 2) C 2 0.00507 1.03143 45. RY*( 3) C 2 0.00130 1.79645 46. RY*( 4) C 2 0.00058 1.78327 47. RY*( 5) C 2 0.00044 0.98833 48. RY*( 6) C 2 0.00027 1.65324 49. RY*( 7) C 2 0.00010 3.33950 50. RY*( 8) C 2 0.00002 2.90012 51. RY*( 9) C 2 0.00000 1.71037 52. RY*( 10) C 2 0.00001 2.24860 53. RY*( 1) N 3 0.00489 0.84731 54. RY*( 2) N 3 0.00241 1.14949 55. RY*( 3) N 3 0.00038 1.69079 56. RY*( 4) N 3 0.00032 0.93597 57. RY*( 5) N 3 0.00017 2.35793 58. RY*( 6) N 3 0.00013 1.66459 59. RY*( 7) N 3 0.00003 2.19953 60. RY*( 8) N 3 0.00002 2.55844 61. RY*( 9) N 3 0.00000 3.35775 62. RY*( 10) N 3 0.00000 1.75658 63. RY*( 1) C 4 0.00685 0.89574 64. RY*( 2) C 4 0.00506 1.03036 65. RY*( 3) C 4 0.00113 1.90597 66. RY*( 4) C 4 0.00063 1.73987 67. RY*( 5) C 4 0.00060 0.88298 68. RY*( 6) C 4 0.00027 1.71005 69. RY*( 7) C 4 0.00009 3.06014 70. RY*( 8) C 4 0.00005 3.04855 71. RY*( 9) C 4 0.00001 1.77661 72. RY*( 10) C 4 0.00001 2.42647 73. RY*( 1) C 5 0.00509 1.07217 74. RY*( 2) C 5 0.00476 1.40192 75. RY*( 3) C 5 0.00095 1.15440 76. RY*( 4) C 5 0.00064 1.34488 77. RY*( 5) C 5 0.00047 1.51562 78. RY*( 6) C 5 0.00022 1.72895 79. RY*( 7) C 5 0.00016 2.24281 80. RY*( 8) C 5 0.00011 2.35280 81. RY*( 9) C 5 0.00006 3.75514 82. RY*( 10) C 5 0.00001 2.77263 83. RY*( 1) C 6 0.00565 1.24849 84. RY*( 2) C 6 0.00338 0.76089 85. RY*( 3) C 6 0.00064 1.75765 86. RY*( 4) C 6 0.00035 0.98067 87. RY*( 5) C 6 0.00033 0.90474 88. RY*( 6) C 6 0.00010 2.36668 89. RY*( 7) C 6 0.00005 3.62882 90. RY*( 8) C 6 0.00004 2.25151 91. RY*( 9) C 6 0.00001 1.75604 92. RY*( 10) C 6 0.00001 2.80763 93. RY*( 1) H 7 0.00170 0.58161 94. RY*( 1) C 8 0.01729 0.81311 95. RY*( 2) C 8 0.00866 1.12309 96. RY*( 3) C 8 0.00344 2.02871 97. RY*( 4) C 8 0.00214 2.13347 98. RY*( 5) C 8 0.00101 1.89380 99. RY*( 6) C 8 0.00072 1.97273 100. RY*( 7) C 8 0.00024 2.16930 101. RY*( 8) C 8 0.00017 2.72436 102. RY*( 9) C 8 0.00006 1.32080 103. RY*( 10) C 8 0.00001 2.28894 104. RY*( 1) N 9 0.00150 1.04075 105. RY*( 2) N 9 0.00107 1.05192 106. RY*( 3) N 9 0.00075 1.60380 107. RY*( 4) N 9 0.00016 0.87414 108. RY*( 5) N 9 0.00003 2.21633 109. RY*( 6) N 9 0.00002 2.00511 110. RY*( 7) N 9 0.00003 2.09443 111. RY*( 8) N 9 0.00000 1.98084 112. RY*( 9) N 9 0.00000 3.43762 113. RY*( 10) N 9 0.00001 2.10382 114. RY*( 1) H 10 0.00262 0.56303 115. RY*( 1) H 11 0.00134 0.58511 116. RY*( 1) O 12 0.00176 1.23361 117. RY*( 2) O 12 0.00071 1.06873 118. RY*( 3) O 12 0.00021 1.95181 119. RY*( 4) O 12 0.00010 2.44896 120. RY*( 5) O 12 0.00008 1.73937 121. RY*( 6) O 12 0.00005 2.06398 122. RY*( 7) O 12 0.00003 1.85353 123. RY*( 8) O 12 0.00000 2.00926 124. RY*( 9) O 12 0.00001 2.85042 125. RY*( 10) O 12 0.00001 2.09195 126. RY*( 1) H 13 0.00139 0.59549 127. RY*( 1) H 14 0.00106 0.56016 128. RY*( 1) H 15 0.00092 0.54932 129. BD*( 1) C 1 - C 2 0.02649 0.55613 130. BD*( 1) C 1 - C 6 0.01460 0.57448 131. BD*( 2) C 1 - C 6 0.27866 0.02252 138(v),134(v),87(g),37(g) 35(g) 132. BD*( 1) C 1 - H 15 0.01309 0.46417 133. BD*( 1) C 2 - N 3 0.01488 0.53089 134. BD*( 2) C 2 - N 3 0.36768 0.00189 138(v),131(v),56(g),45(g) 37(v) 135. BD*( 1) C 2 - H 14 0.02070 0.46654 136. BD*( 1) N 3 - C 4 0.01453 0.53232 137. BD*( 1) C 4 - C 5 0.03353 0.55372 138. BD*( 2) C 4 - C 5 0.33642 0.01820 131(v),134(v),145(v),67(g) 78(g) 139. BD*( 1) C 4 - H 13 0.02239 0.45469 140. BD*( 1) C 5 - C 6 0.02048 0.55970 141. BD*( 1) C 5 - C 8 0.07209 0.41785 142. BD*( 1) C 6 - H 7 0.01524 0.47628 143. BD*( 1) C 8 - N 9 0.06789 0.45279 144. BD*( 1) C 8 - O 12 0.02281 0.57326 145. BD*( 2) C 8 - O 12 0.27667 0.03799 138(v),144(g),102(g),117(g) 96(g) 146. BD*( 1) N 9 - H 10 0.00971 0.45522 147. BD*( 1) N 9 - H 11 0.01177 0.44956 ------------------------------- Total Lewis 62.24222 ( 97.2535%) Valence non-Lewis 1.63962 ( 2.5619%) Rydberg non-Lewis 0.11815 ( 0.1846%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C6H6N2O1\BESSELMAN\06-Jul-2017 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \C6H6ON2 C1 nicotinamide\\0,1\C\C,1,1.397288244\N,2,1.338748178,1,123. 6601118\C,3,1.337296832,2,117.1630239,1,-0.82824528,0\C,4,1.40109886,3 ,124.0533879,2,-0.32847705,0\C,1,1.390105528,2,118.4490904,3,0.7644982 4,0\H,6,1.085335892,1,122.2477467,2,-179.4611302,0\C,5,1.502223265,6,1 18.0903562,1,179.9261592,0\N,8,1.373416227,5,116.374587,6,-164.6588521 ,0\H,9,1.011526268,8,115.481414,5,172.5465968,0\H,9,1.009547836,8,120. 8181233,5,22.96870275,0\O,8,1.224393234,5,121.568327,6,16.71029303,0\H ,4,1.089270047,5,120.6556726,6,-176.7164102,0\H,2,1.088763467,1,120.41 7454,6,-179.6144906,0\H,1,1.085867896,2,120.3515193,3,-179.1835431,0\\ Version=EM64L-G09RevD.01\State=1-A\HF=-416.9868217\RMSD=6.919e-09\Dipo le=0.0685345,-0.6504647,0.3610987\Quadrupole=8.5885209,-1.1773811,-7.4 111398,-3.3371454,5.2265718,0.3975231\PG=C01 [X(C6H6N2O1)]\\@ The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 1 minutes 25.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jul 6 08:08:19 2017.