Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610662/Gau-32654.inp" -scrdir="/scratch/webmo-5066/610662/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 32655. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------- C6H7O2N ------- 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 O 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 O 5 B8 4 A7 3 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 7 D8 0 N 1 B11 2 A10 3 D9 0 H 12 B12 1 A11 2 D10 0 H 12 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.52288 B2 1.43959 B3 1.35727 B4 1.45242 B5 1.41056 B6 1.35293 B7 1.08441 B8 1.20746 B9 1.084 B10 1.08883 B11 1.4572 B12 1.01765 B13 1.01765 B14 1.09859 B15 1.09859 A1 120.50819 A2 121.34943 A3 121.46007 A4 114.5371 A5 116.21508 A6 124.53183 A7 127.6958 A8 122.6213 A9 118.81901 A10 118.22193 A11 110.9855 A12 110.9855 A13 108.60736 A14 108.60736 D1 180. D2 0. D3 0. D4 0. D5 180. D6 -180. D7 180. D8 180. D9 -180. D10 -59.44154 D11 59.44154 D12 -57.03964 D13 57.03964 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 1.522877 3 6 0 1.240284 0.000000 2.253699 4 6 0 1.260212 0.000000 3.610826 5 6 0 0.032558 0.000000 4.386956 6 8 0 -1.148268 0.000000 3.615375 7 6 0 -1.131089 0.000000 2.265206 8 1 0 -2.135174 0.000000 1.855622 9 8 0 -0.080958 0.000000 5.589063 10 1 0 2.181694 -0.000000 4.181725 11 1 0 2.176784 -0.000000 1.698247 12 7 0 -1.283974 0.000000 -0.689093 13 1 0 -1.833538 -0.818182 -0.435793 14 1 0 -1.833538 0.818182 -0.435793 15 1 0 0.566453 0.873584 -0.350539 16 1 0 0.566453 -0.873584 -0.350539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522877 0.000000 3 C 2.572443 1.439585 0.000000 4 C 3.824421 2.438783 1.357273 0.000000 5 C 4.387077 2.864264 2.451406 1.452416 0.000000 6 O 3.793344 2.386854 2.749427 2.408484 1.410562 7 C 2.531901 1.352929 2.371402 2.743905 2.419896 8 H 2.828834 2.160946 3.398851 3.822223 3.332673 9 O 5.589650 4.066992 3.587525 2.390013 1.207455 10 H 4.716631 3.439369 2.145585 1.083999 2.158913 11 H 2.760875 2.183837 1.088834 2.120864 3.439021 12 N 1.457202 2.557616 3.877100 4.996217 5.244000 13 H 2.054556 2.804937 4.165474 5.159054 5.235518 14 H 2.054556 2.804937 4.165474 5.159054 5.235518 15 H 1.098588 2.143293 2.828295 4.115442 4.846860 16 H 1.098588 2.143293 2.828295 4.115442 4.846860 6 7 8 9 10 6 O 0.000000 7 C 1.350278 0.000000 8 H 2.017601 1.084410 0.000000 9 O 2.243790 3.485800 4.261266 0.000000 10 H 3.377780 3.827215 4.903682 2.664619 0.000000 11 H 3.838145 3.356109 4.314829 4.498428 2.483483 12 N 4.306607 2.958253 2.683304 6.392378 5.977936 13 H 4.189389 2.908308 2.451732 6.327705 6.173571 14 H 4.189389 2.908308 2.451732 6.327705 6.173571 15 H 4.408162 3.238352 3.595704 6.038308 4.890150 16 H 4.408162 3.238352 3.595704 6.038308 4.890150 11 12 13 14 15 11 H 0.000000 12 N 4.204312 0.000000 13 H 4.615868 1.017646 0.000000 14 H 4.615868 1.017646 1.636363 0.000000 15 H 2.748425 2.074090 2.937567 2.402144 0.000000 16 H 2.748425 2.074090 2.402144 2.937567 1.747168 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group CS[SG(C6H3NO2),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273595 2.402238 0.000000 2 6 0 0.000000 0.904140 0.000000 3 6 0 1.351401 0.408034 0.000000 4 6 0 1.614822 -0.923431 0.000000 5 6 0 0.546580 -1.907490 0.000000 6 8 0 -0.753653 -1.360607 -0.000000 7 6 0 -0.979321 -0.029320 -0.000000 8 1 0 -2.040653 0.193210 -0.000000 9 8 0 0.650877 -3.110432 -0.000000 10 1 0 2.623876 -1.319491 0.000000 11 1 0 2.172873 1.122697 0.000000 12 7 0 -1.660478 2.849445 -0.000000 13 1 0 -2.155594 2.501533 -0.818182 14 1 0 -2.155594 2.501533 0.818182 15 1 0 0.220665 2.848841 0.873584 16 1 0 0.220665 2.848841 -0.873584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6512817 0.9903690 0.8242040 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 0.5484671660D+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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 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 **** 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 0.4173511460D+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 **** 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 **** 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 109 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 109 symmetry adapted basis functions of A' symmetry. There are 40 symmetry adapted basis functions of A" symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.2880176428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 14 SFac= 1.31D+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= 9.11D-04 NBF= 109 40 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 109 40 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=95204196. 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) = -438.023586430 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0092 ********************************************************************** 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21956 -19.12756 -14.33472 -10.31725 -10.27215 Alpha occ. eigenvalues -- -10.23653 -10.23113 -10.21489 -10.21317 -1.11489 Alpha occ. eigenvalues -- -1.02529 -0.90588 -0.84055 -0.77763 -0.70313 Alpha occ. eigenvalues -- -0.65106 -0.64096 -0.54300 -0.51708 -0.51355 Alpha occ. eigenvalues -- -0.48328 -0.46782 -0.45255 -0.43372 -0.42569 Alpha occ. eigenvalues -- -0.40589 -0.40587 -0.36078 -0.35771 -0.32405 Alpha occ. eigenvalues -- -0.27322 -0.25701 -0.23593 Alpha virt. eigenvalues -- -0.06064 0.00879 0.06132 0.09297 0.10511 Alpha virt. eigenvalues -- 0.11064 0.13786 0.13886 0.15716 0.17548 Alpha virt. eigenvalues -- 0.18471 0.20432 0.21944 0.27179 0.29754 Alpha virt. eigenvalues -- 0.30932 0.38333 0.42587 0.43246 0.48425 Alpha virt. eigenvalues -- 0.49959 0.53492 0.54492 0.54886 0.58004 Alpha virt. eigenvalues -- 0.58116 0.59266 0.62242 0.62795 0.63264 Alpha virt. eigenvalues -- 0.65642 0.67527 0.71033 0.71076 0.72111 Alpha virt. eigenvalues -- 0.78261 0.80524 0.81917 0.82405 0.86049 Alpha virt. eigenvalues -- 0.88313 0.89823 0.90945 0.91775 0.92698 Alpha virt. eigenvalues -- 0.94046 0.97585 0.99012 0.99341 1.05897 Alpha virt. eigenvalues -- 1.06270 1.07267 1.11306 1.15049 1.21344 Alpha virt. eigenvalues -- 1.22453 1.24233 1.31650 1.35860 1.40974 Alpha virt. eigenvalues -- 1.43797 1.45054 1.46321 1.50802 1.52315 Alpha virt. eigenvalues -- 1.55589 1.61905 1.66151 1.71559 1.73835 Alpha virt. eigenvalues -- 1.76666 1.79628 1.80912 1.82028 1.85829 Alpha virt. eigenvalues -- 1.90418 1.93022 1.97188 1.98220 2.01985 Alpha virt. eigenvalues -- 2.05568 2.07338 2.08061 2.12846 2.14130 Alpha virt. eigenvalues -- 2.17869 2.23521 2.24408 2.30110 2.33272 Alpha virt. eigenvalues -- 2.34896 2.35535 2.37736 2.47304 2.57185 Alpha virt. eigenvalues -- 2.60739 2.63872 2.65539 2.66769 2.72254 Alpha virt. eigenvalues -- 2.78845 2.79526 2.81753 2.93715 2.99959 Alpha virt. eigenvalues -- 3.19062 3.36513 3.76778 3.99189 4.06462 Alpha virt. eigenvalues -- 4.14580 4.23829 4.25917 4.37413 4.54157 Alpha virt. eigenvalues -- 4.63591 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.21956 -19.12756 -14.33472 -10.31725 -10.27215 1 1 C 1S 0.00000 0.00001 -0.00001 -0.00002 -0.00003 2 2S -0.00004 0.00005 0.00006 -0.00007 0.00004 3 2PX -0.00002 -0.00001 -0.00027 0.00000 0.00006 4 2PY -0.00006 0.00001 0.00010 0.00002 0.00011 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00084 -0.00039 0.00047 -0.00020 -0.00196 7 3PX -0.00029 0.00010 0.00027 -0.00052 0.00068 8 3PY -0.00020 0.00013 -0.00056 0.00014 0.00043 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00003 0.00001 0.00006 -0.00002 -0.00002 11 4YY 0.00004 -0.00001 0.00002 0.00002 0.00001 12 4ZZ 0.00002 0.00002 -0.00005 -0.00005 -0.00003 13 4XY 0.00000 0.00000 -0.00006 0.00003 -0.00002 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 -0.00000 0.00001 0.00001 0.00000 0.00641 17 2S 0.00007 0.00002 0.00009 0.00015 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0.10888 0.14703 Gross orbital populations: 1 1 1 C 1S 1.99206 2 2S 0.68104 3 2PX 0.65599 4 2PY 0.68953 5 2PZ 0.74360 6 3S 0.57897 7 3PX 0.22158 8 3PY 0.25622 9 3PZ 0.35835 10 4XX 0.00269 11 4YY -0.00083 12 4ZZ 0.00461 13 4XY 0.01473 14 4XZ 0.01130 15 4YZ 0.00849 16 2 C 1S 1.99188 17 2S 0.70463 18 2PX 0.74576 19 2PY 0.74840 20 2PZ 0.60519 21 3S 0.47066 22 3PX 0.07795 23 3PY 0.13531 24 3PZ 0.42108 25 4XX 0.00097 26 4YY 0.00369 27 4ZZ -0.02339 28 4XY 0.01349 29 4XZ 0.00511 30 4YZ 0.00665 31 3 C 1S 1.99193 32 2S 0.71693 33 2PX 0.75043 34 2PY 0.77982 35 2PZ 0.52876 36 3S 0.52716 37 3PX 0.21244 38 3PY 0.20140 39 3PZ 0.39528 40 4XX 0.00606 41 4YY 0.00542 42 4ZZ -0.02490 43 4XY 0.01497 44 4XZ 0.00406 45 4YZ 0.00553 46 4 C 1S 1.99186 47 2S 0.70497 48 2PX 0.73980 49 2PY 0.76221 50 2PZ 0.59183 51 3S 0.56382 52 3PX 0.24910 53 3PY 0.15659 54 3PZ 0.44312 55 4XX 0.01047 56 4YY 0.00193 57 4ZZ -0.02437 58 4XY 0.01405 59 4XZ 0.00170 60 4YZ 0.00463 61 5 C 1S 1.99211 62 2S 0.72784 63 2PX 0.63677 64 2PY 0.76170 65 2PZ 0.54183 66 3S 0.27353 67 3PX 0.08766 68 3PY 0.01930 69 3PZ 0.29869 70 4XX 0.00099 71 4YY 0.01538 72 4ZZ -0.02920 73 4XY 0.05064 74 4XZ 0.00800 75 4YZ 0.02287 76 6 O 1S 1.99220 77 2S 0.90221 78 2PX 0.97923 79 2PY 0.91497 80 2PZ 1.02591 81 3S 1.00452 82 3PX 0.51879 83 3PY 0.44655 84 3PZ 0.65118 85 4XX 0.00346 86 4YY 0.00666 87 4ZZ -0.01345 88 4XY 0.00552 89 4XZ 0.00358 90 4YZ 0.00570 91 7 C 1S 1.99180 92 2S 0.71395 93 2PX 0.79055 94 2PY 0.64449 95 2PZ 0.58689 96 3S 0.46093 97 3PX 0.19690 98 3PY 0.10892 99 3PZ 0.39701 100 4XX 0.01603 101 4YY 0.01199 102 4ZZ -0.02663 103 4XY 0.01737 104 4XZ 0.00274 105 4YZ 0.01448 106 8 H 1S 0.53209 107 2S 0.32108 108 9 O 1S 1.99241 109 2S 0.90410 110 2PX 1.09699 111 2PY 0.91852 112 2PZ 0.86152 113 3S 1.04044 114 3PX 0.66187 115 3PY 0.43617 116 3PZ 0.56082 117 4XX -0.01431 118 4YY 0.00004 119 4ZZ -0.01010 120 4XY 0.00739 121 4XZ 0.00012 122 4YZ 0.01062 123 10 H 1S 0.52693 124 2S 0.30794 125 11 H 1S 0.53058 126 2S 0.31686 127 12 N 1S 1.99179 128 2S 0.78701 129 2PX 0.73940 130 2PY 0.99311 131 2PZ 0.76979 132 3S 0.86987 133 3PX 0.35677 134 3PY 0.76982 135 3PZ 0.40204 136 4XX 0.00466 137 4YY -0.02280 138 4ZZ 0.01635 139 4XY 0.00856 140 4XZ 0.01024 141 4YZ 0.00810 142 13 H 1S 0.51096 143 2S 0.18412 144 14 H 1S 0.51096 145 2S 0.18412 146 15 H 1S 0.52966 147 2S 0.30424 148 16 H 1S 0.52966 149 2S 0.30424 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.975381 0.332454 -0.043894 0.004380 0.000567 0.002919 2 C 0.332454 4.930714 0.404636 -0.002887 -0.019242 -0.016383 3 C -0.043894 0.404636 5.012607 0.478647 -0.021447 -0.016671 4 C 0.004380 -0.002887 0.478647 5.201595 0.397886 -0.078072 5 C 0.000567 -0.019242 -0.021447 0.397886 4.297326 0.203412 6 O 0.002919 -0.016383 -0.016671 -0.078072 0.203412 8.203665 7 C -0.046172 0.552128 -0.037414 -0.033724 -0.018677 0.263864 8 H -0.008102 -0.062698 0.006805 -0.000869 0.001447 -0.041891 9 O 0.000002 0.000623 0.003779 -0.072846 0.593410 -0.076849 10 H -0.000100 0.003337 -0.036664 0.355870 -0.029270 0.003202 11 H -0.005165 -0.053176 0.361126 -0.037805 0.002684 -0.000217 12 N 0.350586 -0.061150 0.003956 -0.000167 0.000012 0.000126 13 H -0.043750 -0.001548 0.000154 -0.000011 -0.000000 -0.000018 14 H -0.043750 -0.001548 0.000154 -0.000011 -0.000000 -0.000018 15 H 0.371485 -0.048943 -0.000236 -0.000141 -0.000000 -0.000022 16 H 0.371485 -0.048943 -0.000236 -0.000141 -0.000000 -0.000022 7 8 9 10 11 12 1 C -0.046172 -0.008102 0.000002 -0.000100 -0.005165 0.350586 2 C 0.552128 -0.062698 0.000623 0.003337 -0.053176 -0.061150 3 C -0.037414 0.006805 0.003779 -0.036664 0.361126 0.003956 4 C -0.033724 -0.000869 -0.072846 0.355870 -0.037805 -0.000167 5 C -0.018677 0.001447 0.593410 -0.029270 0.002684 0.000012 6 O 0.263864 -0.041891 -0.076849 0.003202 -0.000217 0.000126 7 C 4.877283 0.363595 0.001686 0.000607 0.006102 -0.006505 8 H 0.363595 0.573641 -0.000145 0.000027 -0.000149 0.014057 9 O 0.001686 -0.000145 8.017000 0.000019 -0.000070 0.000000 10 H 0.000607 0.000027 0.000019 0.543638 -0.005793 0.000001 11 H 0.006102 -0.000149 -0.000070 -0.005793 0.574870 0.000090 12 N -0.006505 0.014057 0.000000 0.000001 0.000090 6.835287 13 H 0.001847 0.003438 0.000000 -0.000000 0.000011 0.319845 14 H 0.001847 0.003438 0.000000 -0.000000 0.000011 0.319845 15 H 0.000480 0.000289 -0.000000 -0.000001 0.002462 -0.035649 16 H 0.000480 0.000289 -0.000000 -0.000001 0.002462 -0.035649 13 14 15 16 1 C -0.043750 -0.043750 0.371485 0.371485 2 C -0.001548 -0.001548 -0.048943 -0.048943 3 C 0.000154 0.000154 -0.000236 -0.000236 4 C -0.000011 -0.000011 -0.000141 -0.000141 5 C -0.000000 -0.000000 -0.000000 -0.000000 6 O -0.000018 -0.000018 -0.000022 -0.000022 7 C 0.001847 0.001847 0.000480 0.000480 8 H 0.003438 0.003438 0.000289 0.000289 9 O 0.000000 0.000000 -0.000000 -0.000000 10 H -0.000000 -0.000000 -0.000001 -0.000001 11 H 0.000011 0.000011 0.002462 0.002462 12 N 0.319845 0.319845 -0.035649 -0.035649 13 H 0.451903 -0.037318 0.006683 -0.006151 14 H -0.037318 0.451903 -0.006151 0.006683 15 H 0.006683 -0.006151 0.580709 -0.037071 16 H -0.006151 0.006683 -0.037071 0.580709 Mulliken charges: 1 1 C -0.218325 2 C 0.092625 3 C -0.115303 4 C -0.211702 5 C 0.591893 6 O -0.447023 7 C 0.072574 8 H 0.146829 9 O -0.466609 10 H 0.165127 11 H 0.152557 12 N -0.704684 13 H 0.304915 14 H 0.304915 15 H 0.166105 16 H 0.166105 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.113885 2 C 0.092625 3 C 0.037254 4 C -0.046575 5 C 0.591893 6 O -0.447023 7 C 0.219403 9 O -0.466609 12 N -0.094853 Electronic spatial extent (au): = 1331.5196 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0322 Y= 3.7240 Z= 0.0000 Tot= 3.7241 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6614 YY= -71.4584 ZZ= -50.5220 XY= 2.7025 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8859 YY= -15.9111 ZZ= 5.0252 XY= 2.7025 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.0181 YYY= 5.3907 ZZZ= 0.0000 XYY= 8.4291 XXY= -0.2995 XXZ= -0.0000 XZZ= -5.9119 YZZ= 0.3244 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.5142 YYYY= -1488.8132 ZZZZ= -57.6678 XXXY= 137.6908 XXXZ= -0.0000 YYYX= 255.7461 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -285.4200 XXZZ= -80.6074 YYZZ= -188.2022 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 44.2522 N-N= 4.242880176428D+02 E-N=-1.869643411244D+03 KE= 4.340282735004D+02 Symmetry A' KE= 4.167040735001D+02 Symmetry A" KE= 1.732420000030D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.219557 29.023136 2 O -19.127559 29.025687 3 O -14.334720 21.959483 4 O -10.317248 15.887622 5 O -10.272148 15.882176 6 O -10.236535 15.886208 7 O -10.231130 15.880176 8 O -10.214894 15.880110 9 O -10.213169 15.879437 10 O -1.114886 2.513500 11 O -1.025290 2.738137 12 O -0.905877 1.717864 13 O -0.840551 1.673229 14 O -0.777628 1.816879 15 O -0.703134 1.656412 16 O -0.651062 1.662671 17 O -0.640963 1.683588 18 O -0.543001 1.421939 19 O -0.517085 1.145725 20 O -0.513552 1.517373 21 O -0.483279 1.455852 22 O -0.467824 1.585224 23 O -0.452546 1.581992 24 O -0.433719 1.994951 25 O -0.425690 1.567004 26 O -0.405888 1.852685 27 O -0.405872 1.197958 28 O -0.360778 1.808980 29 O -0.357712 2.046040 30 O -0.324054 1.272960 31 O -0.273215 2.396565 32 O -0.257006 1.751323 33 O -0.235929 1.651252 34 V -0.060637 1.630812 35 V 0.008786 1.727523 36 V 0.061318 1.171058 37 V 0.092974 1.121976 38 V 0.105107 1.593533 39 V 0.110640 1.062732 40 V 0.137863 1.284556 41 V 0.138860 1.506809 42 V 0.157158 2.134723 43 V 0.175479 1.235792 44 V 0.184705 1.246985 45 V 0.204320 2.077914 46 V 0.219438 1.922332 47 V 0.271788 2.110737 48 V 0.297543 1.610393 49 V 0.309317 2.319438 50 V 0.383332 2.023914 51 V 0.425871 2.138121 52 V 0.432461 1.924968 53 V 0.484250 1.961883 54 V 0.499586 2.400398 55 V 0.534924 2.199349 56 V 0.544919 2.196113 57 V 0.548858 1.926824 58 V 0.580038 1.934732 59 V 0.581155 2.032824 60 V 0.592661 2.237130 61 V 0.622422 2.404407 62 V 0.627949 2.360055 63 V 0.632641 1.953401 64 V 0.656419 2.165895 65 V 0.675267 3.297930 66 V 0.710326 2.154578 67 V 0.710755 2.474292 68 V 0.721114 2.589727 69 V 0.782610 2.422363 70 V 0.805236 2.518907 71 V 0.819166 2.641794 72 V 0.824053 2.667503 73 V 0.860489 2.679289 74 V 0.883126 2.674448 75 V 0.898230 3.175547 76 V 0.909447 2.537334 77 V 0.917747 2.220230 78 V 0.926979 2.661627 79 V 0.940463 2.531492 80 V 0.975846 2.695818 81 V 0.990123 3.507619 82 V 0.993413 2.572537 83 V 1.058970 2.776246 84 V 1.062703 3.321907 85 V 1.072670 2.415876 86 V 1.113062 2.392722 87 V 1.150486 2.879407 88 V 1.213441 2.613720 89 V 1.224533 2.409637 90 V 1.242335 2.509701 91 V 1.316501 2.591564 92 V 1.358595 2.491371 93 V 1.409737 2.608543 94 V 1.437965 2.653497 95 V 1.450536 2.736093 96 V 1.463214 2.668160 97 V 1.508021 2.651481 98 V 1.523154 3.013629 99 V 1.555894 2.751485 100 V 1.619053 2.860271 101 V 1.661510 2.995273 102 V 1.715589 3.158569 103 V 1.738346 3.331165 104 V 1.766661 2.946984 105 V 1.796284 3.236109 106 V 1.809120 2.842896 107 V 1.820278 3.163376 108 V 1.858294 3.234288 109 V 1.904180 3.288269 110 V 1.930216 3.474138 111 V 1.971883 3.238451 112 V 1.982204 3.511611 113 V 2.019846 3.532409 114 V 2.055681 3.321039 115 V 2.073377 3.406317 116 V 2.080611 3.811845 117 V 2.128458 3.362355 118 V 2.141304 3.631599 119 V 2.178691 3.575153 120 V 2.235208 3.522465 121 V 2.244085 3.781016 122 V 2.301097 3.604330 123 V 2.332720 3.626119 124 V 2.348957 3.949645 125 V 2.355350 3.679941 126 V 2.377356 3.994825 127 V 2.473037 3.851010 128 V 2.571854 4.415850 129 V 2.607394 4.180929 130 V 2.638719 3.904581 131 V 2.655387 4.447874 132 V 2.667693 3.973498 133 V 2.722538 4.786518 134 V 2.788450 4.576651 135 V 2.795259 4.634677 136 V 2.817527 4.696564 137 V 2.937153 4.787297 138 V 2.999586 5.092655 139 V 3.190623 5.003321 140 V 3.365127 5.368330 141 V 3.767777 9.892795 142 V 3.991893 10.457134 143 V 4.064618 10.209624 144 V 4.145801 10.392061 145 V 4.238295 10.272345 146 V 4.259167 10.550602 147 V 4.374131 10.612350 148 V 4.541568 10.866453 149 V 4.635908 10.781085 Total kinetic energy from orbitals= 4.340282735004D+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: C6H7O2N Storage needed: 67536 in NPA, 89522 in NBO ( 104856160 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99930 -10.10855 2 C 1 S Val( 2S) 1.00869 -0.24548 3 C 1 S Ryd( 3S) 0.00163 1.32503 4 C 1 S Ryd( 4S) 0.00004 4.24582 5 C 1 px Val( 2p) 0.95003 -0.08773 6 C 1 px Ryd( 3p) 0.00422 0.65186 7 C 1 py Val( 2p) 1.04747 -0.08069 8 C 1 py Ryd( 3p) 0.00312 0.56236 9 C 1 pz Val( 2p) 1.24770 -0.11071 10 C 1 pz Ryd( 3p) 0.00195 0.71473 11 C 1 dxy Ryd( 3d) 0.00143 2.13304 12 C 1 dxz Ryd( 3d) 0.00120 2.03503 13 C 1 dyz Ryd( 3d) 0.00081 1.99517 14 C 1 dx2y2 Ryd( 3d) 0.00114 2.24568 15 C 1 dz2 Ryd( 3d) 0.00080 2.11525 16 C 2 S Cor( 1S) 1.99897 -10.06699 17 C 2 S Val( 2S) 0.90720 -0.17535 18 C 2 S Ryd( 3S) 0.00094 0.99742 19 C 2 S Ryd( 4S) 0.00006 4.20059 20 C 2 px Val( 2p) 1.08570 -0.07736 21 C 2 px Ryd( 3p) 0.00381 0.90632 22 C 2 py Val( 2p) 1.09875 -0.07941 23 C 2 py Ryd( 3p) 0.00468 1.17313 24 C 2 pz Val( 2p) 1.06935 -0.12428 25 C 2 pz Ryd( 3p) 0.00193 0.68052 26 C 2 dxy Ryd( 3d) 0.00074 2.47674 27 C 2 dxz Ryd( 3d) 0.00047 1.90195 28 C 2 dyz Ryd( 3d) 0.00081 1.91746 29 C 2 dx2y2 Ryd( 3d) 0.00050 2.40238 30 C 2 dz2 Ryd( 3d) 0.00036 2.30698 31 C 3 S Cor( 1S) 1.99905 -10.08169 32 C 3 S Val( 2S) 0.96328 -0.19791 33 C 3 S Ryd( 3S) 0.00074 1.11392 34 C 3 S Ryd( 4S) 0.00006 4.03457 35 C 3 px Val( 2p) 1.12740 -0.07442 36 C 3 px Ryd( 3p) 0.00516 0.93634 37 C 3 py Val( 2p) 1.13903 -0.07901 38 C 3 py Ryd( 3p) 0.00447 0.88969 39 C 3 pz Val( 2p) 0.92533 -0.13213 40 C 3 pz Ryd( 3p) 0.00066 0.59926 41 C 3 dxy Ryd( 3d) 0.00091 2.36066 42 C 3 dxz Ryd( 3d) 0.00041 1.83130 43 C 3 dyz Ryd( 3d) 0.00067 1.86721 44 C 3 dx2y2 Ryd( 3d) 0.00060 2.38971 45 C 3 dz2 Ryd( 3d) 0.00045 2.26659 46 C 4 S Cor( 1S) 1.99897 -10.07063 47 C 4 S Val( 2S) 0.99943 -0.21217 48 C 4 S Ryd( 3S) 0.00134 1.05060 49 C 4 S Ryd( 4S) 0.00006 4.13953 50 C 4 px Val( 2p) 1.19120 -0.08600 51 C 4 px Ryd( 3p) 0.00425 1.09313 52 C 4 py Val( 2p) 1.09088 -0.06876 53 C 4 py Ryd( 3p) 0.00372 0.79204 54 C 4 pz Val( 2p) 1.04243 -0.13105 55 C 4 pz Ryd( 3p) 0.00088 0.60778 56 C 4 dxy Ryd( 3d) 0.00093 2.38869 57 C 4 dxz Ryd( 3d) 0.00028 1.78460 58 C 4 dyz Ryd( 3d) 0.00047 1.92087 59 C 4 dx2y2 Ryd( 3d) 0.00058 2.38754 60 C 4 dz2 Ryd( 3d) 0.00047 2.27325 61 C 5 S Cor( 1S) 1.99925 -10.20114 62 C 5 S Val( 2S) 0.78614 -0.15604 63 C 5 S Ryd( 3S) 0.00545 1.44564 64 C 5 S Ryd( 4S) 0.00034 3.17378 65 C 5 px Val( 2p) 0.78069 -0.02732 66 C 5 px Ryd( 3p) 0.00703 0.74782 67 C 5 py Val( 2p) 0.80382 0.00900 68 C 5 py Ryd( 3p) 0.01792 0.80160 69 C 5 pz Val( 2p) 0.83497 -0.12797 70 C 5 pz Ryd( 3p) 0.00099 0.58531 71 C 5 dxy Ryd( 3d) 0.00373 2.63435 72 C 5 dxz Ryd( 3d) 0.00094 1.91534 73 C 5 dyz Ryd( 3d) 0.00219 2.25153 74 C 5 dx2y2 Ryd( 3d) 0.00193 2.54953 75 C 5 dz2 Ryd( 3d) 0.00047 2.38990 76 O 6 S Cor( 1S) 1.99972 -19.01311 77 O 6 S Val( 2S) 1.60609 -0.89804 78 O 6 S Ryd( 3S) 0.00144 1.83786 79 O 6 S Ryd( 4S) 0.00003 3.87113 80 O 6 px Val( 2p) 1.64276 -0.35014 81 O 6 px Ryd( 3p) 0.00260 1.36220 82 O 6 py Val( 2p) 1.53093 -0.34674 83 O 6 py Ryd( 3p) 0.00123 1.39183 84 O 6 pz Val( 2p) 1.70585 -0.33586 85 O 6 pz Ryd( 3p) 0.00118 1.02034 86 O 6 dxy Ryd( 3d) 0.00135 2.33771 87 O 6 dxz Ryd( 3d) 0.00107 1.88294 88 O 6 dyz Ryd( 3d) 0.00121 1.93189 89 O 6 dx2y2 Ryd( 3d) 0.00135 2.64560 90 O 6 dz2 Ryd( 3d) 0.00074 2.25538 91 C 7 S Cor( 1S) 1.99883 -10.14108 92 C 7 S Val( 2S) 0.91783 -0.20223 93 C 7 S Ryd( 3S) 0.00140 1.00079 94 C 7 S Ryd( 4S) 0.00016 3.88696 95 C 7 px Val( 2p) 1.16540 -0.08170 96 C 7 px Ryd( 3p) 0.00390 0.95046 97 C 7 py Val( 2p) 0.74885 -0.03033 98 C 7 py Ryd( 3p) 0.00918 0.65751 99 C 7 pz Val( 2p) 0.96142 -0.14714 100 C 7 pz Ryd( 3p) 0.00094 0.56127 101 C 7 dxy Ryd( 3d) 0.00140 2.33673 102 C 7 dxz Ryd( 3d) 0.00044 1.78865 103 C 7 dyz Ryd( 3d) 0.00182 1.95313 104 C 7 dx2y2 Ryd( 3d) 0.00214 2.39646 105 C 7 dz2 Ryd( 3d) 0.00061 2.26435 106 H 8 S Val( 1S) 0.77864 0.05222 107 H 8 S Ryd( 2S) 0.00225 0.56843 108 O 9 S Cor( 1S) 1.99979 -18.86104 109 O 9 S Val( 2S) 1.69731 -0.87525 110 O 9 S Ryd( 3S) 0.00090 2.15609 111 O 9 S Ryd( 4S) 0.00008 3.51694 112 O 9 px Val( 2p) 1.81402 -0.24101 113 O 9 px Ryd( 3p) 0.00164 1.16401 114 O 9 py Val( 2p) 1.58587 -0.29308 115 O 9 py Ryd( 3p) 0.00035 1.34859 116 O 9 pz Val( 2p) 1.45048 -0.23135 117 O 9 pz Ryd( 3p) 0.00106 1.02516 118 O 9 dxy Ryd( 3d) 0.00507 2.04370 119 O 9 dxz Ryd( 3d) 0.00005 1.81572 120 O 9 dyz Ryd( 3d) 0.00486 1.87424 121 O 9 dx2y2 Ryd( 3d) 0.00477 2.38169 122 O 9 dz2 Ryd( 3d) 0.00143 2.03280 123 H 10 S Val( 1S) 0.74011 0.08920 124 H 10 S Ryd( 2S) 0.00103 0.56404 125 H 11 S Val( 1S) 0.75421 0.06778 126 H 11 S Ryd( 2S) 0.00105 0.55022 127 N 12 S Cor( 1S) 1.99969 -14.18494 128 N 12 S Val( 2S) 1.41932 -0.56811 129 N 12 S Ryd( 3S) 0.00019 1.35899 130 N 12 S Ryd( 4S) 0.00001 3.72579 131 N 12 px Val( 2p) 1.25508 -0.18444 132 N 12 px Ryd( 3p) 0.00224 0.80633 133 N 12 py Val( 2p) 1.82270 -0.23662 134 N 12 py Ryd( 3p) 0.00565 0.82183 135 N 12 pz Val( 2p) 1.37215 -0.19046 136 N 12 pz Ryd( 3p) 0.00176 0.88048 137 N 12 dxy Ryd( 3d) 0.00131 2.03160 138 N 12 dxz Ryd( 3d) 0.00062 2.15050 139 N 12 dyz Ryd( 3d) 0.00154 2.02692 140 N 12 dx2y2 Ryd( 3d) 0.00126 2.14747 141 N 12 dz2 Ryd( 3d) 0.00065 2.06096 142 H 13 S Val( 1S) 0.62160 0.11893 143 H 13 S Ryd( 2S) 0.00174 0.62290 144 H 14 S Val( 1S) 0.62160 0.11893 145 H 14 S Ryd( 2S) 0.00174 0.62290 146 H 15 S Val( 1S) 0.75768 0.06806 147 H 15 S Ryd( 2S) 0.00157 0.63151 148 H 16 S Val( 1S) 0.75768 0.06806 149 H 16 S Ryd( 2S) 0.00157 0.63151 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.26952 1.99930 4.25389 0.01634 6.26952 C 2 -0.17427 1.99897 4.16100 0.01430 6.17427 C 3 -0.16821 1.99905 4.15504 0.01412 6.16821 C 4 -0.33590 1.99897 4.32394 0.01299 6.33590 C 5 0.75413 1.99925 3.20562 0.04100 5.24587 O 6 -0.49757 1.99972 6.48563 0.01221 8.49757 C 7 0.18568 1.99883 3.79350 0.02199 5.81432 H 8 0.21912 0.00000 0.77864 0.00225 0.78088 O 9 -0.56770 1.99979 6.54769 0.02022 8.56770 H 10 0.25886 0.00000 0.74011 0.00103 0.74114 H 11 0.24474 0.00000 0.75421 0.00105 0.75526 N 12 -0.88417 1.99969 5.86925 0.01523 7.88417 H 13 0.37667 0.00000 0.62160 0.00174 0.62333 H 14 0.37667 0.00000 0.62160 0.00174 0.62333 H 15 0.24074 0.00000 0.75768 0.00157 0.75926 H 16 0.24074 0.00000 0.75768 0.00157 0.75926 ======================================================================= * Total * -0.00000 17.99358 47.82708 0.17934 66.00000 Natural Population -------------------------------------------------------- Core 17.99358 ( 99.9643% of 18) Valence 47.82708 ( 99.6397% of 48) Natural Minimal Basis 65.82066 ( 99.7283% of 66) Natural Rydberg Basis 0.17934 ( 0.2717% of 66) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.01)2p( 3.25)3p( 0.01)3d( 0.01) C 2 [core]2S( 0.91)2p( 3.25)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.19)3p( 0.01) C 4 [core]2S( 1.00)2p( 3.32)3p( 0.01) C 5 [core]2S( 0.79)2p( 2.42)3S( 0.01)3p( 0.03)3d( 0.01) O 6 [core]2S( 1.61)2p( 4.88)3p( 0.01)3d( 0.01) C 7 [core]2S( 0.92)2p( 2.88)3p( 0.01)3d( 0.01) H 8 1S( 0.78) O 9 [core]2S( 1.70)2p( 4.85)3d( 0.02) H 10 1S( 0.74) H 11 1S( 0.75) N 12 [core]2S( 1.42)2p( 4.45)3p( 0.01)3d( 0.01) H 13 1S( 0.62) H 14 1S( 0.62) H 15 1S( 0.76) H 16 1S( 0.76) 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 63.21574 2.78426 9 19 0 5 5 4 0.69 2(2) 1.90 63.21574 2.78426 9 19 0 5 5 4 0.69 3(1) 1.80 64.22158 1.77842 9 19 0 5 1 4 0.65 4(2) 1.80 64.78260 1.21740 9 19 0 5 1 4 0.17 5(3) 1.80 64.78260 1.21740 9 19 0 5 1 4 0.17 6(1) 1.70 64.78260 1.21740 9 19 0 5 0 4 0.17 7(2) 1.70 64.78260 1.21740 9 19 0 5 0 4 0.17 8(1) 1.60 64.78260 1.21740 9 19 0 5 0 4 0.17 9(2) 1.60 64.78260 1.21740 9 19 0 5 0 4 0.17 10(1) 1.50 64.78260 1.21740 9 19 0 5 0 4 0.17 11(2) 1.50 64.78260 1.21740 9 19 0 5 0 4 0.17 12(1) 1.80 64.78260 1.21740 9 19 0 5 1 4 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 7 -------------------------------------------------------- Core 17.99360 ( 99.964% of 18) Valence Lewis 46.78900 ( 97.477% of 48) ================== ============================ Total Lewis 64.78260 ( 98.155% of 66) ----------------------------------------------------- Valence non-Lewis 1.10483 ( 1.674% of 66) Rydberg non-Lewis 0.11256 ( 0.171% of 66) ================== ============================ Total non-Lewis 1.21740 ( 1.845% of 66) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97862) BD ( 1) C 1 - C 2 ( 47.87%) 0.6919* C 1 s( 28.55%)p 2.50( 71.39%)d 0.00( 0.05%) 0.0004 0.5343 -0.0061 0.0017 0.0956 0.0071 -0.8395 -0.0023 0.0000 -0.0000 -0.0067 0.0000 0.0000 -0.0195 -0.0100 ( 52.13%) 0.7220* C 2 s( 33.02%)p 2.03( 66.96%)d 0.00( 0.03%) -0.0002 0.5746 0.0062 -0.0011 -0.1622 0.0028 0.8019 -0.0140 0.0000 0.0000 -0.0055 0.0000 0.0000 -0.0108 -0.0102 2. (1.99520) BD ( 1) C 1 - N 12 ( 41.24%) 0.6422* C 1 s( 24.50%)p 3.08( 75.39%)d 0.00( 0.11%) 0.0001 0.4938 -0.0342 -0.0008 -0.8392 -0.0280 0.2184 0.0333 0.0000 -0.0000 -0.0142 0.0000 0.0000 0.0253 -0.0165 ( 58.76%) 0.7665* N 12 s( 32.15%)p 2.11( 67.79%)d 0.00( 0.06%) 0.0001 0.5670 0.0003 0.0010 0.7868 0.0165 -0.2418 0.0067 0.0000 0.0000 -0.0233 -0.0000 -0.0000 0.0075 -0.0056 3. (1.97223) BD ( 1) C 1 - H 15 ( 62.17%) 0.7885* C 1 s( 23.50%)p 3.25( 76.43%)d 0.00( 0.07%) -0.0002 0.4845 0.0138 -0.0005 0.3762 -0.0112 0.3507 0.0101 0.7066 -0.0160 0.0089 0.0164 0.0132 0.0011 0.0132 ( 37.83%) 0.6151* H 15 s(100.00%) 1.0000 0.0038 4. (1.97223) BD ( 1) C 1 - H 16 ( 62.17%) 0.7885* C 1 s( 23.50%)p 3.25( 76.43%)d 0.00( 0.07%) -0.0002 0.4845 0.0138 -0.0005 0.3762 -0.0112 0.3507 0.0101 -0.7066 0.0160 0.0089 -0.0164 -0.0132 0.0011 0.0132 ( 37.83%) 0.6151* H 16 s(100.00%) 1.0000 0.0038 5. (1.97294) BD ( 1) C 2 - C 3 ( 50.60%) 0.7113* C 2 s( 32.37%)p 2.09( 67.59%)d 0.00( 0.04%) -0.0001 0.5689 -0.0008 -0.0006 0.7833 0.0104 -0.2490 0.0156 0.0000 0.0000 -0.0117 0.0000 0.0000 0.0108 -0.0119 ( 49.40%) 0.7029* C 3 s( 33.66%)p 1.97( 66.30%)d 0.00( 0.04%) 0.0001 0.5802 -0.0017 0.0018 -0.7572 0.0041 0.2986 0.0223 0.0000 0.0000 -0.0098 0.0000 0.0000 0.0133 -0.0120 6. (1.98402) BD ( 1) C 2 - C 7 ( 51.44%) 0.7172* C 2 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) -0.0002 0.5881 -0.0095 0.0014 -0.5991 -0.0204 -0.5425 -0.0035 0.0000 0.0000 0.0168 0.0000 0.0000 -0.0025 -0.0109 ( 48.56%) 0.6969* C 7 s( 42.03%)p 1.38( 57.93%)d 0.00( 0.04%) 0.0002 0.6483 0.0018 0.0050 0.5646 -0.0086 0.5099 0.0208 0.0000 0.0000 0.0168 0.0000 0.0000 0.0054 -0.0085 7. (1.82699) BD ( 2) C 2 - C 7 ( 53.32%) 0.7302* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0126 0.0000 -0.0117 -0.0216 0.0000 0.0000 ( 46.68%) 0.6832* 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 0.9995 -0.0190 0.0000 0.0218 0.0144 0.0000 0.0000 8. (1.98209) BD ( 1) C 3 - C 4 ( 50.38%) 0.7098* C 3 s( 36.97%)p 1.70( 62.99%)d 0.00( 0.04%) 0.0000 -0.6079 0.0142 -0.0008 -0.1593 -0.0348 0.7766 0.0120 0.0000 0.0000 0.0031 0.0000 0.0000 0.0165 0.0108 ( 49.62%) 0.7044* C 4 s( 37.61%)p 1.66( 62.35%)d 0.00( 0.04%) 0.0001 -0.6130 0.0191 -0.0015 0.1481 -0.0246 -0.7747 -0.0270 0.0000 0.0000 0.0096 0.0000 0.0000 0.0132 0.0110 9. (1.81735) BD ( 2) C 3 - C 4 ( 46.48%) 0.6817* C 3 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 -0.0118 0.0000 -0.0015 -0.0256 0.0000 0.0000 ( 53.52%) 0.7316* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0115 0.0000 -0.0152 0.0181 0.0000 0.0000 10. (1.98128) BD ( 1) C 3 - H 11 ( 62.39%) 0.7899* C 3 s( 29.32%)p 2.41( 70.63%)d 0.00( 0.05%) -0.0003 0.5413 0.0127 -0.0022 0.6324 -0.0069 0.5532 -0.0155 0.0000 0.0000 0.0193 0.0000 0.0000 0.0027 -0.0125 ( 37.61%) 0.6133* H 11 s(100.00%) 1.0000 0.0021 11. (1.98550) BD ( 1) C 4 - C 5 ( 51.32%) 0.7164* C 4 s( 31.15%)p 2.21( 68.80%)d 0.00( 0.05%) -0.0002 0.5581 0.0047 0.0022 -0.6131 0.0119 -0.5581 -0.0216 0.0000 0.0000 0.0186 0.0000 0.0000 0.0051 -0.0132 ( 48.68%) 0.6977* C 5 s( 41.20%)p 1.43( 58.74%)d 0.00( 0.06%) 0.0001 0.6413 0.0277 0.0058 0.5777 0.0150 0.5028 -0.0241 0.0000 0.0000 0.0235 0.0000 0.0000 -0.0024 -0.0040 12. (1.97631) BD ( 1) C 4 - H 10 ( 62.94%) 0.7933* C 4 s( 31.21%)p 2.20( 68.74%)d 0.00( 0.05%) -0.0005 0.5586 0.0078 -0.0035 0.7754 -0.0099 -0.2934 0.0012 0.0000 0.0000 -0.0129 0.0000 0.0000 0.0124 -0.0118 ( 37.06%) 0.6088* H 10 s(100.00%) 1.0000 0.0023 13. (1.98985) BD ( 1) C 5 - O 6 ( 29.18%) 0.5402* C 5 s( 24.18%)p 3.12( 75.54%)d 0.01( 0.29%) -0.0002 0.4916 0.0018 -0.0071 -0.8116 -0.0398 0.3073 -0.0241 0.0000 0.0000 -0.0375 0.0000 0.0000 0.0303 -0.0230 ( 70.82%) 0.8416* O 6 s( 31.18%)p 2.21( 68.77%)d 0.00( 0.06%) -0.0001 0.5583 0.0053 -0.0006 0.7745 -0.0079 -0.2961 -0.0103 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0198 -0.0137 14. (1.99602) BD ( 1) C 5 - O 9 ( 34.66%) 0.5887* C 5 s( 34.46%)p 1.90( 65.44%)d 0.00( 0.10%) 0.0002 -0.5854 0.0444 0.0062 -0.0509 0.0049 0.8052 0.0579 0.0000 0.0000 0.0020 0.0000 0.0000 0.0293 0.0108 ( 65.34%) 0.8084* O 9 s( 41.82%)p 1.38( 57.79%)d 0.01( 0.39%) -0.0000 -0.6465 0.0154 0.0010 0.0745 -0.0036 -0.7565 0.0108 0.0000 0.0000 0.0102 0.0000 0.0000 0.0540 0.0291 15. (1.98344) BD ( 2) C 5 - O 9 ( 31.50%) 0.5613* C 5 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0304 0.0000 0.0052 -0.0417 0.0000 0.0000 ( 68.50%) 0.8276* O 9 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 -0.0104 0.0000 -0.0046 0.0577 0.0000 0.0000 16. (1.99054) BD ( 1) O 6 - C 7 ( 68.50%) 0.8276* O 6 s( 34.49%)p 1.90( 65.45%)d 0.00( 0.06%) -0.0001 0.5872 -0.0088 0.0007 -0.1171 -0.0131 0.8004 0.0023 0.0000 0.0000 0.0054 0.0000 0.0000 -0.0193 -0.0145 ( 31.50%) 0.5613* C 7 s( 25.22%)p 2.95( 74.52%)d 0.01( 0.26%) -0.0002 0.5010 -0.0336 -0.0045 0.1861 -0.0279 -0.8399 -0.0664 0.0000 0.0000 -0.0198 0.0000 0.0000 -0.0400 -0.0247 17. (1.98073) BD ( 1) C 7 - H 8 ( 61.32%) 0.7831* C 7 s( 32.70%)p 2.06( 67.24%)d 0.00( 0.06%) 0.0005 -0.5716 -0.0138 0.0027 0.8030 -0.0171 -0.1634 0.0249 0.0000 0.0000 0.0057 0.0000 0.0000 -0.0219 0.0105 ( 38.68%) 0.6220* H 8 s(100.00%) -1.0000 -0.0052 18. (1.99065) BD ( 1) N 12 - H 13 ( 69.07%) 0.8311* N 12 s( 24.38%)p 3.10( 75.53%)d 0.00( 0.09%) -0.0001 0.4937 0.0001 -0.0013 -0.4342 -0.0252 -0.2581 0.0137 -0.7064 -0.0182 0.0143 0.0113 0.0236 -0.0004 0.0067 ( 30.93%) 0.5561* H 13 s(100.00%) 1.0000 -0.0037 19. (1.99065) BD ( 1) N 12 - H 14 ( 69.07%) 0.8311* N 12 s( 24.38%)p 3.10( 75.53%)d 0.00( 0.09%) -0.0001 0.4937 0.0001 -0.0013 -0.4342 -0.0252 -0.2581 0.0137 0.7064 0.0182 0.0143 -0.0113 -0.0236 -0.0004 0.0067 ( 30.93%) 0.5561* H 14 s(100.00%) 1.0000 -0.0037 20. (1.99930) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0002 -0.0000 0.0004 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99897) CR ( 1) C 2 s(100.00%) 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 22. (1.99905) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 0.0003 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 23. (1.99897) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 -0.0000 0.0003 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 24. (1.99925) 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 25. (1.99972) CR ( 1) O 6 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 26. (1.99884) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 -0.0004 0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 27. (1.99979) CR ( 1) O 9 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 28. (1.99969) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 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 29. (1.96275) LP ( 1) O 6 s( 34.31%)p 1.91( 65.63%)d 0.00( 0.07%) -0.0002 0.5857 -0.0018 -0.0003 -0.6209 0.0043 -0.5203 0.0004 -0.0000 -0.0000 -0.0237 -0.0000 -0.0000 -0.0032 0.0092 30. (1.70778) LP ( 2) O 6 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0035 0.0000 0.0236 0.0237 0.0000 0.0000 31. (1.97822) LP ( 1) O 9 s( 58.03%)p 0.72( 41.92%)d 0.00( 0.05%) -0.0005 0.7617 0.0082 0.0004 0.0180 0.0006 -0.6472 -0.0017 0.0000 0.0000 0.0014 0.0000 0.0000 0.0187 0.0121 32. (1.82202) LP ( 2) O 9 s( 0.12%)p99.99( 99.61%)d 2.26( 0.27%) -0.0001 0.0348 0.0017 0.0006 0.9956 0.0072 0.0685 -0.0002 0.0000 0.0000 0.0517 0.0000 0.0000 -0.0078 -0.0004 33. (1.95160) LP ( 1) N 12 s( 19.04%)p 4.25( 80.87%)d 0.00( 0.08%) 0.0001 0.4364 -0.0007 0.0013 -0.0383 0.0006 0.8976 -0.0407 -0.0000 -0.0000 0.0023 0.0000 0.0000 0.0240 0.0157 34. (0.00442) RY*( 1) C 1 s( 0.92%)p91.03( 83.69%)d16.74( 15.39%) -0.0000 -0.0268 0.0767 0.0510 0.0125 -0.8011 -0.0300 0.4405 -0.0000 0.0000 0.3759 -0.0000 -0.0000 0.0906 0.0662 35. (0.00200) RY*( 2) C 1 s( 0.00%)p 1.00( 71.84%)d 0.39( 28.16%) 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0329 0.8469 -0.0000 -0.5237 -0.0856 -0.0000 -0.0000 36. (0.00152) RY*( 3) C 1 s( 0.47%)p99.99( 94.53%)d10.56( 4.99%) 0.0000 -0.0135 0.0409 0.0536 0.0167 0.4291 -0.0076 0.8723 -0.0000 0.0000 -0.1572 -0.0000 -0.0000 0.1554 -0.0326 37. (0.00091) RY*( 4) C 1 s( 3.31%)p 4.46( 14.75%)d24.77( 81.94%) -0.0000 0.0121 0.1809 0.0146 -0.0228 0.3591 -0.0127 -0.1337 0.0000 0.0000 0.7247 -0.0000 -0.0000 0.4907 0.2309 38. (0.00044) RY*( 5) C 1 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0130 -0.0806 0.0000 -0.2872 0.9544 0.0000 0.0000 39. (0.00015) RY*( 6) C 1 s( 85.31%)p 0.00( 0.41%)d 0.17( 14.27%) -0.0000 0.0081 0.9130 -0.1397 -0.0448 0.0441 0.0018 0.0131 -0.0000 0.0000 -0.0014 -0.0000 -0.0000 -0.3764 0.0321 40. (0.00003) RY*( 7) C 1 s( 0.00%)p 1.00( 27.58%)d 2.63( 72.42%) 41. (0.00002) RY*( 8) C 1 s( 98.91%)p 0.00( 0.48%)d 0.01( 0.60%) 42. (0.00001) RY*( 9) C 1 s( 10.49%)p 0.59( 6.23%)d 7.94( 83.28%) 43. (0.00001) RY*(10) C 1 s( 0.54%)p 0.31( 0.16%)d99.99( 99.30%) 44. (0.00475) RY*( 1) C 2 s( 2.72%)p34.20( 93.13%)d 1.52( 4.15%) -0.0000 0.0031 0.1635 -0.0222 -0.0203 0.2164 0.0113 0.9401 0.0000 0.0000 0.1188 0.0000 0.0000 0.1648 0.0153 45. (0.00323) RY*( 2) C 2 s( 0.58%)p99.99( 97.03%)d 4.12( 2.39%) -0.0000 -0.0041 0.0748 -0.0141 0.0126 -0.9650 0.0126 0.1970 -0.0000 -0.0000 -0.0814 -0.0000 -0.0000 0.1292 -0.0242 46. (0.00223) RY*( 3) C 2 s( 0.00%)p 1.00( 82.39%)d 0.21( 17.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0218 0.9074 0.0000 0.1998 0.3690 0.0000 0.0000 47. (0.00069) RY*( 4) C 2 s( 93.46%)p 0.03( 3.20%)d 0.04( 3.34%) 0.0000 0.0023 0.9641 0.0710 0.0028 0.0134 -0.0113 -0.1781 0.0000 0.0000 0.1687 0.0000 0.0000 -0.0699 0.0078 48. (0.00039) RY*( 5) C 2 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 -0.0290 0.0000 0.9071 -0.4200 0.0000 0.0000 49. (0.00020) RY*( 6) C 2 s( 3.89%)p 0.45( 1.74%)d24.25( 94.36%) 0.0000 -0.0004 0.1876 -0.0612 -0.0234 0.1264 -0.0113 0.0278 -0.0000 -0.0000 -0.9511 -0.0000 -0.0000 0.1735 -0.0945 50. (0.00009) RY*( 7) C 2 s( 0.00%)p 1.00( 17.59%)d 4.69( 82.41%) 51. (0.00009) RY*( 8) C 2 s( 0.13%)p36.14( 4.83%)d99.99( 95.04%) 52. (0.00005) RY*( 9) C 2 s( 85.33%)p 0.00( 0.04%)d 0.17( 14.62%) 53. (0.00002) RY*(10) C 2 s( 13.90%)p 0.01( 0.11%)d 6.18( 85.99%) 54. (0.00535) RY*( 1) C 3 s( 0.22%)p99.99( 93.02%)d30.06( 6.75%) 0.0000 -0.0114 0.0456 0.0063 0.0238 0.7266 0.0194 0.6336 0.0000 0.0000 -0.2563 0.0000 0.0000 -0.0355 0.0242 55. (0.00278) RY*( 2) C 3 s( 0.44%)p99.99( 98.05%)d 3.38( 1.50%) -0.0000 0.0152 0.0528 -0.0377 0.0179 -0.6525 -0.0238 0.7443 0.0000 0.0000 0.0156 0.0000 0.0000 -0.1211 0.0112 56. (0.00122) RY*( 3) C 3 s( 0.00%)p 1.00( 48.14%)d 1.08( 51.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0191 0.6936 0.0000 -0.5569 0.4566 0.0000 0.0000 57. (0.00033) RY*( 4) C 3 s( 98.56%)p 0.00( 0.35%)d 0.01( 1.09%) -0.0000 0.0020 0.9776 0.1732 -0.0068 -0.0114 -0.0186 -0.0547 0.0000 0.0000 -0.0085 0.0000 0.0000 0.0960 -0.0397 58. (0.00010) RY*( 5) C 3 s( 0.00%)p 1.00( 47.02%)d 1.13( 52.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0082 -0.6857 0.0000 -0.3163 0.6555 0.0000 0.0000 59. (0.00010) RY*( 6) C 3 s( 12.13%)p 0.09( 1.08%)d 7.15( 86.79%) 60. (0.00004) RY*( 7) C 3 s( 63.52%)p 0.01( 0.70%)d 0.56( 35.78%) 61. (0.00004) RY*( 8) C 3 s( 2.23%)p 2.77( 6.17%)d41.14( 91.60%) 62. (0.00001) RY*( 9) C 3 s( 0.00%)p 1.00( 4.90%)d19.41( 95.10%) 63. (0.00002) RY*(10) C 3 s( 22.94%)p 0.03( 0.71%)d 3.33( 76.35%) 64. (0.00379) RY*( 1) C 4 s( 1.29%)p70.95( 91.56%)d 5.54( 7.15%) -0.0000 -0.0141 0.1116 0.0156 0.0228 0.9564 -0.0112 0.0157 0.0000 0.0000 0.2486 0.0000 0.0000 -0.0985 0.0054 65. (0.00281) RY*( 2) C 4 s( 11.99%)p 7.31( 87.70%)d 0.03( 0.31%) -0.0000 0.0063 0.3461 -0.0087 0.0074 -0.0315 0.0389 -0.9351 -0.0000 -0.0000 0.0363 -0.0000 -0.0000 0.0216 -0.0358 66. (0.00070) RY*( 3) C 4 s( 0.00%)p 1.00( 94.99%)d 0.05( 5.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0121 0.9746 0.0000 -0.1454 -0.1702 0.0000 0.0000 67. (0.00068) RY*( 4) C 4 s( 75.32%)p 0.14( 10.87%)d 0.18( 13.81%) 0.0000 0.0028 0.8649 0.0723 -0.0138 -0.0476 0.0119 0.3257 0.0000 0.0000 -0.0856 0.0000 0.0000 0.3611 0.0210 68. (0.00025) RY*( 5) C 4 s( 0.00%)p 1.00( 3.62%)d26.61( 96.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0134 0.1898 0.0000 0.1328 0.9727 0.0000 0.0000 69. (0.00006) RY*( 6) C 4 s( 8.35%)p 0.06( 0.52%)d10.91( 91.13%) 70. (0.00004) RY*( 7) C 4 s( 69.86%)p 0.00( 0.35%)d 0.43( 29.80%) 71. (0.00005) RY*( 8) C 4 s( 2.81%)p 3.21( 9.01%)d31.36( 88.18%) 72. (0.00002) RY*( 9) C 4 s( 0.00%)p 1.00( 1.44%)d68.27( 98.56%) 73. (0.00001) RY*(10) C 4 s( 30.40%)p 0.00( 0.11%)d 2.29( 69.49%) 74. (0.01661) RY*( 1) C 5 s( 14.66%)p 5.76( 84.49%)d 0.06( 0.85%) 0.0000 0.0596 0.3715 -0.0707 -0.0148 0.1034 -0.0411 0.9123 0.0000 0.0000 0.0561 0.0000 0.0000 -0.0697 -0.0224 75. (0.00952) RY*( 2) C 5 s( 0.33%)p99.99( 69.09%)d93.38( 30.58%) 0.0000 0.0068 0.0200 0.0532 -0.0613 0.8180 0.0043 -0.1345 0.0000 0.0000 0.5388 0.0000 0.0000 -0.0762 0.0983 76. (0.00296) RY*( 3) C 5 s( 0.00%)p 1.00( 0.23%)d99.99( 99.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0419 0.0239 0.0000 -0.3193 0.9464 0.0000 0.0000 77. (0.00250) RY*( 4) C 5 s( 20.56%)p 0.82( 16.77%)d 3.05( 62.67%) 0.0000 -0.0038 0.4481 -0.0691 0.0208 0.3760 -0.0356 -0.1570 0.0000 0.0000 -0.5153 0.0000 0.0000 0.5928 -0.0987 78. (0.00180) RY*( 5) C 5 s( 41.59%)p 0.52( 21.70%)d 0.88( 36.71%) 0.0000 -0.0102 0.6316 0.1302 -0.0101 -0.4094 -0.0352 -0.2191 0.0000 0.0000 0.5622 0.0000 0.0000 0.2260 -0.0018 79. (0.00075) RY*( 6) C 5 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 -0.0318 0.0000 0.9469 0.3199 0.0000 0.0000 80. (0.00035) RY*( 7) C 5 s( 36.10%)p 0.11( 4.04%)d 1.66( 59.86%) -0.0000 -0.0058 0.4505 0.3975 -0.0177 0.0758 0.0019 -0.1852 -0.0000 -0.0000 -0.3492 -0.0000 -0.0000 -0.6609 0.1997 81. (0.00022) RY*( 8) C 5 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0296 0.9987 0.0000 0.0379 -0.0138 0.0000 0.0000 82. (0.00011) RY*( 9) C 5 s( 72.20%)p 0.05( 3.83%)d 0.33( 23.97%) 0.0000 0.0207 -0.2339 0.8166 0.0014 -0.0121 -0.0100 0.1950 0.0000 0.0000 -0.0091 0.0000 0.0000 0.3752 0.3143 83. (0.00001) RY*(10) C 5 s( 14.71%)p 0.02( 0.36%)d 5.77( 84.93%) 84. (0.00294) RY*( 1) O 6 s( 2.17%)p42.44( 91.89%)d 2.74( 5.94%) 0.0000 0.0130 0.1338 -0.0598 0.0074 0.8397 0.0025 0.4624 0.0000 0.0000 0.2348 0.0000 0.0000 -0.0649 0.0098 85. (0.00136) RY*( 2) O 6 s( 85.11%)p 0.07( 5.90%)d 0.11( 8.99%) -0.0000 0.0034 0.9223 0.0220 -0.0129 -0.2143 0.0084 0.1132 0.0000 0.0000 0.1002 0.0000 0.0000 0.2817 0.0239 86. (0.00122) RY*( 3) O 6 s( 0.00%)p 1.00( 93.25%)d 0.07( 6.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0072 0.9656 0.0000 -0.0855 0.2454 0.0000 0.0000 87. (0.00061) RY*( 4) O 6 s( 7.83%)p10.99( 86.07%)d 0.78( 6.10%) 0.0000 0.0003 0.2764 0.0440 -0.0004 0.4128 0.0064 -0.8308 -0.0000 -0.0000 -0.0527 -0.0000 -0.0000 -0.2412 -0.0065 88. (0.00028) RY*( 5) O 6 s( 0.00%)p 1.00( 6.15%)d15.26( 93.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0036 -0.2480 0.0000 -0.5860 0.7714 0.0000 0.0000 89. (0.00008) RY*( 6) O 6 s( 5.58%)p 1.52( 8.48%)d15.41( 85.94%) 90. (0.00003) RY*( 7) O 6 s( 41.09%)p 0.11( 4.34%)d 1.33( 54.57%) 91. (0.00003) RY*( 8) O 6 s( 0.00%)p 1.00( 0.71%)d99.99( 99.29%) 92. (0.00001) RY*( 9) O 6 s( 51.05%)p 0.04( 2.01%)d 0.92( 46.94%) 93. (0.00002) RY*(10) O 6 s( 7.20%)p 0.20( 1.47%)d12.69( 91.33%) 94. (0.00573) RY*( 1) C 7 s( 1.70%)p52.98( 89.97%)d 4.90( 8.33%) 0.0000 0.0344 0.1138 -0.0534 -0.0223 0.0093 -0.0618 0.9462 0.0000 0.0000 0.2194 0.0000 0.0000 -0.1808 0.0493 95. (0.00382) RY*( 2) C 7 s( 0.15%)p99.99( 85.23%)d97.27( 14.62%) 0.0000 -0.0137 -0.0109 0.0346 -0.0298 -0.9181 0.0370 -0.0840 -0.0000 -0.0000 0.1365 -0.0000 -0.0000 -0.3564 -0.0236 96. (0.00211) RY*( 3) C 7 s( 0.00%)p 1.00( 8.76%)d10.42( 91.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.2953 0.0000 0.0269 0.9548 0.0000 0.0000 97. (0.00063) RY*( 4) C 7 s( 3.42%)p 2.50( 8.57%)d25.71( 88.01%) -0.0000 -0.0020 0.1601 -0.0926 0.0018 0.1549 -0.0161 -0.2479 0.0000 0.0000 0.9357 0.0000 0.0000 -0.0024 0.0671 98. (0.00046) RY*( 5) C 7 s( 0.00%)p 1.00( 83.42%)d 0.20( 16.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 0.9133 0.0000 0.3011 0.2741 0.0000 0.0000 99. (0.00041) RY*( 6) C 7 s( 86.24%)p 0.03( 2.48%)d 0.13( 11.29%) -0.0000 0.0071 0.9285 -0.0148 0.0203 -0.1503 -0.0337 -0.0248 0.0000 0.0000 -0.1455 0.0000 0.0000 0.2986 0.0500 100. (0.00010) RY*( 7) C 7 s( 84.62%)p 0.01( 1.20%)d 0.17( 14.18%) 0.0000 0.0081 -0.0820 0.9162 -0.0030 -0.0734 -0.0240 0.0774 0.0000 0.0000 0.1234 0.0000 0.0000 0.2937 0.2009 101. (0.00002) RY*( 8) C 7 s( 0.00%)p 1.00( 7.89%)d11.68( 92.11%) 102. (0.00003) RY*( 9) C 7 s( 14.10%)p 0.82( 11.54%)d 5.27( 74.36%) 103. (0.00001) RY*(10) C 7 s( 9.82%)p 0.13( 1.32%)d 9.05( 88.85%) 104. (0.00227) RY*( 1) H 8 s(100.00%) -0.0052 1.0000 105. (0.00156) RY*( 1) O 9 s( 1.17%)p83.72( 97.79%)d 0.89( 1.04%) -0.0000 0.0047 0.0982 -0.0448 0.0111 -0.9870 0.0075 0.0588 -0.0000 -0.0000 -0.0824 -0.0000 -0.0000 0.0602 -0.0043 106. (0.00111) RY*( 2) O 9 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.9999 0.0000 0.0107 0.0026 0.0000 0.0000 107. (0.00062) RY*( 3) O 9 s( 72.14%)p 0.34( 24.61%)d 0.05( 3.25%) 0.0000 0.0091 0.8492 -0.0141 -0.0091 0.1064 0.0237 0.4839 0.0000 0.0000 0.1007 0.0000 0.0000 0.0228 0.1478 108. (0.00019) RY*( 4) O 9 s( 33.24%)p 0.08( 2.63%)d 1.93( 64.13%) -0.0000 -0.0168 0.0270 0.5757 0.0118 -0.0343 -0.0452 0.1515 -0.0000 -0.0000 -0.2659 -0.0000 -0.0000 -0.7042 -0.2731 109. (0.00009) RY*( 5) O 9 s( 28.38%)p 2.05( 58.31%)d 0.47( 13.31%) 110. (0.00003) RY*( 6) O 9 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 111. (0.00004) RY*( 7) O 9 s( 5.20%)p 0.48( 2.47%)d17.77( 92.33%) 112. (0.00001) RY*( 8) O 9 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 113. (0.00000) RY*( 9) O 9 s( 55.68%)p 0.26( 14.57%)d 0.53( 29.75%) 114. (0.00000) RY*(10) O 9 s( 4.23%)p 0.07( 0.29%)d22.58( 95.49%) 115. (0.00104) RY*( 1) H 10 s(100.00%) -0.0023 1.0000 116. (0.00105) RY*( 1) H 11 s(100.00%) -0.0021 1.0000 117. (0.00215) RY*( 1) N 12 s( 2.97%)p30.25( 89.74%)d 2.46( 7.30%) -0.0000 0.0005 0.1720 0.0096 -0.0061 -0.1404 -0.0374 -0.9361 0.0000 0.0000 -0.2169 -0.0000 -0.0000 -0.1582 -0.0306 118. (0.00106) RY*( 2) N 12 s( 0.00%)p 1.00( 72.15%)d 0.39( 27.85%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0129 0.8493 -0.0000 0.5274 0.0181 0.0000 -0.0000 119. (0.00015) RY*( 3) N 12 s( 67.82%)p 0.34( 22.73%)d 0.14( 9.45%) 0.0000 0.0095 0.8226 0.0383 -0.0220 0.4441 0.0071 0.1718 0.0000 0.0000 -0.2629 -0.0000 -0.0000 -0.1582 0.0199 120. (0.00012) RY*( 4) N 12 s( 20.99%)p 3.72( 78.15%)d 0.04( 0.87%) -0.0000 -0.0144 0.4467 -0.1007 0.0332 -0.8619 0.0160 0.1930 -0.0000 -0.0000 0.0412 0.0000 0.0000 0.0251 0.0797 121. (0.00000) RY*( 5) N 12 s( 98.78%)p 0.01( 1.22%)d 0.00( 0.00%) 122. (0.00001) RY*( 6) N 12 s( 7.02%)p 0.79( 5.52%)d12.46( 87.46%) 123. (0.00001) RY*( 7) N 12 s( 0.00%)p 1.00( 27.85%)d 2.59( 72.15%) 124. (0.00001) RY*( 8) N 12 s( 0.00%)p 1.00( 0.14%)d99.99( 99.86%) 125. (0.00001) RY*( 9) N 12 s( 2.25%)p 0.98( 2.22%)d42.39( 95.53%) 126. (0.00000) RY*(10) N 12 s( 0.23%)p 2.48( 0.57%)d99.99( 99.20%) 127. (0.00175) RY*( 1) H 13 s(100.00%) 0.0037 1.0000 128. (0.00175) RY*( 1) H 14 s(100.00%) 0.0037 1.0000 129. (0.00158) RY*( 1) H 15 s(100.00%) -0.0038 1.0000 130. (0.00158) RY*( 1) H 16 s(100.00%) -0.0038 1.0000 131. (0.04177) BD*( 1) C 1 - C 2 ( 52.13%) 0.7220* C 1 s( 28.55%)p 2.50( 71.39%)d 0.00( 0.05%) 0.0004 0.5343 -0.0061 0.0017 0.0956 0.0071 -0.8395 -0.0023 0.0000 -0.0000 -0.0067 0.0000 0.0000 -0.0195 -0.0100 ( 47.87%) -0.6919* C 2 s( 33.02%)p 2.03( 66.96%)d 0.00( 0.03%) -0.0002 0.5746 0.0062 -0.0011 -0.1622 0.0028 0.8019 -0.0140 0.0000 0.0000 -0.0055 0.0000 0.0000 -0.0108 -0.0102 132. (0.00451) BD*( 1) C 1 - N 12 ( 58.76%) 0.7665* C 1 s( 24.50%)p 3.08( 75.39%)d 0.00( 0.11%) 0.0001 0.4938 -0.0342 -0.0008 -0.8392 -0.0280 0.2184 0.0333 0.0000 -0.0000 -0.0142 0.0000 0.0000 0.0253 -0.0165 ( 41.24%) -0.6422* N 12 s( 32.15%)p 2.11( 67.79%)d 0.00( 0.06%) 0.0001 0.5670 0.0003 0.0010 0.7868 0.0165 -0.2418 0.0067 0.0000 0.0000 -0.0233 -0.0000 -0.0000 0.0075 -0.0056 133. (0.01855) BD*( 1) C 1 - H 15 ( 37.83%) 0.6151* C 1 s( 23.50%)p 3.25( 76.43%)d 0.00( 0.07%) 0.0002 -0.4845 -0.0138 0.0005 -0.3762 0.0112 -0.3507 -0.0101 -0.7066 0.0160 -0.0089 -0.0164 -0.0132 -0.0011 -0.0132 ( 62.17%) -0.7885* H 15 s(100.00%) -1.0000 -0.0038 134. (0.01855) BD*( 1) C 1 - H 16 ( 37.83%) 0.6151* C 1 s( 23.50%)p 3.25( 76.43%)d 0.00( 0.07%) 0.0002 -0.4845 -0.0138 0.0005 -0.3762 0.0112 -0.3507 -0.0101 0.7066 -0.0160 -0.0089 0.0164 0.0132 -0.0011 -0.0132 ( 62.17%) -0.7885* H 16 s(100.00%) -1.0000 -0.0038 135. (0.02356) BD*( 1) C 2 - C 3 ( 49.40%) 0.7029* C 2 s( 32.37%)p 2.09( 67.59%)d 0.00( 0.04%) 0.0001 -0.5689 0.0008 0.0006 -0.7833 -0.0104 0.2490 -0.0156 -0.0000 -0.0000 0.0117 -0.0000 -0.0000 -0.0108 0.0119 ( 50.60%) -0.7113* C 3 s( 33.66%)p 1.97( 66.30%)d 0.00( 0.04%) -0.0001 -0.5802 0.0017 -0.0018 0.7572 -0.0041 -0.2986 -0.0223 -0.0000 -0.0000 0.0098 -0.0000 -0.0000 -0.0133 0.0120 136. (0.02440) BD*( 1) C 2 - C 7 ( 48.56%) 0.6969* C 2 s( 34.59%)p 1.89( 65.37%)d 0.00( 0.04%) 0.0002 -0.5881 0.0095 -0.0014 0.5991 0.0204 0.5425 0.0035 -0.0000 -0.0000 -0.0168 -0.0000 -0.0000 0.0025 0.0109 ( 51.44%) -0.7172* C 7 s( 42.03%)p 1.38( 57.93%)d 0.00( 0.04%) -0.0002 -0.6483 -0.0018 -0.0050 -0.5646 0.0086 -0.5099 -0.0208 -0.0000 -0.0000 -0.0168 -0.0000 -0.0000 -0.0054 0.0085 137. (0.20489) BD*( 2) C 2 - C 7 ( 46.68%) 0.6832* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 0.0126 -0.0000 0.0117 0.0216 -0.0000 -0.0000 ( 53.32%) -0.7302* 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 -0.9995 0.0190 -0.0000 -0.0218 -0.0144 -0.0000 -0.0000 138. (0.01380) BD*( 1) C 3 - C 4 ( 49.62%) 0.7044* C 3 s( 36.97%)p 1.70( 62.99%)d 0.00( 0.04%) -0.0000 0.6079 -0.0142 0.0008 0.1593 0.0348 -0.7766 -0.0120 -0.0000 -0.0000 -0.0031 -0.0000 -0.0000 -0.0165 -0.0108 ( 50.38%) -0.7098* C 4 s( 37.61%)p 1.66( 62.35%)d 0.00( 0.04%) -0.0001 0.6130 -0.0191 0.0015 -0.1481 0.0246 0.7747 0.0270 -0.0000 -0.0000 -0.0096 -0.0000 -0.0000 -0.0132 -0.0110 139. (0.15147) BD*( 2) C 3 - C 4 ( 53.52%) 0.7316* C 3 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 -0.0118 0.0000 -0.0015 -0.0256 0.0000 0.0000 ( 46.48%) -0.6817* C 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0115 0.0000 -0.0152 0.0181 0.0000 0.0000 140. (0.01443) BD*( 1) C 3 - H 11 ( 37.61%) 0.6133* C 3 s( 29.32%)p 2.41( 70.63%)d 0.00( 0.05%) 0.0003 -0.5413 -0.0127 0.0022 -0.6324 0.0069 -0.5532 0.0155 -0.0000 -0.0000 -0.0193 -0.0000 -0.0000 -0.0027 0.0125 ( 62.39%) -0.7899* H 11 s(100.00%) -1.0000 -0.0021 141. (0.05680) BD*( 1) C 4 - C 5 ( 48.68%) 0.6977* C 4 s( 31.15%)p 2.21( 68.80%)d 0.00( 0.05%) 0.0002 -0.5581 -0.0047 -0.0022 0.6131 -0.0119 0.5581 0.0216 -0.0000 -0.0000 -0.0186 -0.0000 -0.0000 -0.0051 0.0132 ( 51.32%) -0.7164* C 5 s( 41.20%)p 1.43( 58.74%)d 0.00( 0.06%) -0.0001 -0.6413 -0.0277 -0.0058 -0.5777 -0.0150 -0.5028 0.0241 -0.0000 -0.0000 -0.0235 -0.0000 -0.0000 0.0024 0.0040 142. (0.01211) BD*( 1) C 4 - H 10 ( 37.06%) 0.6088* C 4 s( 31.21%)p 2.20( 68.74%)d 0.00( 0.05%) 0.0005 -0.5586 -0.0078 0.0035 -0.7754 0.0099 0.2934 -0.0012 -0.0000 -0.0000 0.0129 -0.0000 -0.0000 -0.0124 0.0118 ( 62.94%) -0.7933* H 10 s(100.00%) -1.0000 -0.0023 143. (0.14142) BD*( 1) C 5 - O 6 ( 70.82%) 0.8416* C 5 s( 24.18%)p 3.12( 75.54%)d 0.01( 0.29%) -0.0002 0.4916 0.0018 -0.0071 -0.8116 -0.0398 0.3073 -0.0241 0.0000 0.0000 -0.0375 0.0000 0.0000 0.0303 -0.0230 ( 29.18%) -0.5402* O 6 s( 31.18%)p 2.21( 68.77%)d 0.00( 0.06%) -0.0001 0.5583 0.0053 -0.0006 0.7745 -0.0079 -0.2961 -0.0103 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0198 -0.0137 144. (0.01284) BD*( 1) C 5 - O 9 ( 65.34%) 0.8084* C 5 s( 34.46%)p 1.90( 65.44%)d 0.00( 0.10%) 0.0002 -0.5854 0.0444 0.0062 -0.0509 0.0049 0.8052 0.0579 0.0000 0.0000 0.0020 0.0000 0.0000 0.0293 0.0108 ( 34.66%) -0.5887* O 9 s( 41.82%)p 1.38( 57.79%)d 0.01( 0.39%) -0.0000 -0.6465 0.0154 0.0010 0.0745 -0.0036 -0.7565 0.0108 0.0000 0.0000 0.0102 0.0000 0.0000 0.0540 0.0291 145. (0.30702) BD*( 2) C 5 - O 9 ( 68.50%) 0.8276* C 5 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 -0.0304 0.0000 0.0052 -0.0417 0.0000 0.0000 ( 31.50%) -0.5613* O 9 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 -0.0104 0.0000 -0.0046 0.0577 0.0000 0.0000 146. (0.02141) BD*( 1) O 6 - C 7 ( 31.50%) 0.5613* O 6 s( 34.49%)p 1.90( 65.45%)d 0.00( 0.06%) 0.0001 -0.5872 0.0088 -0.0007 0.1171 0.0131 -0.8004 -0.0023 -0.0000 -0.0000 -0.0054 -0.0000 -0.0000 0.0193 0.0145 ( 68.50%) -0.8276* C 7 s( 25.22%)p 2.95( 74.52%)d 0.01( 0.26%) 0.0002 -0.5010 0.0336 0.0045 -0.1861 0.0279 0.8399 0.0664 -0.0000 -0.0000 0.0198 -0.0000 -0.0000 0.0400 0.0247 147. (0.02026) BD*( 1) C 7 - H 8 ( 38.68%) 0.6220* C 7 s( 32.70%)p 2.06( 67.24%)d 0.00( 0.06%) -0.0005 0.5716 0.0138 -0.0027 -0.8030 0.0171 0.1634 -0.0249 -0.0000 -0.0000 -0.0057 -0.0000 -0.0000 0.0219 -0.0105 ( 61.32%) -0.7831* H 8 s(100.00%) 1.0000 0.0052 148. (0.00852) BD*( 1) N 12 - H 13 ( 30.93%) 0.5561* N 12 s( 24.38%)p 3.10( 75.53%)d 0.00( 0.09%) 0.0001 -0.4937 -0.0001 0.0013 0.4342 0.0252 0.2581 -0.0137 0.7064 0.0182 -0.0143 -0.0113 -0.0236 0.0004 -0.0067 ( 69.07%) -0.8311* H 13 s(100.00%) -1.0000 0.0037 149. (0.00852) BD*( 1) N 12 - H 14 ( 30.93%) 0.5561* N 12 s( 24.38%)p 3.10( 75.53%)d 0.00( 0.09%) 0.0001 -0.4937 -0.0001 0.0013 0.4342 0.0252 0.2581 -0.0137 -0.7064 -0.0182 -0.0143 0.0113 0.0236 0.0004 -0.0067 ( 69.07%) -0.8311* H 14 s(100.00%) -1.0000 0.0037 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 90.0 280.3 90.0 277.0 3.4 90.0 101.4 1.1 2. BD ( 1) C 1 - N 12 90.0 162.1 90.0 163.8 1.7 90.0 343.7 1.6 3. BD ( 1) C 1 - H 15 37.3 42.1 36.6 44.7 1.7 -- -- -- 4. BD ( 1) C 1 - H 16 142.7 42.1 143.4 44.7 1.7 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 339.8 90.0 343.6 3.8 90.0 156.9 2.9 6. BD ( 1) C 2 - C 7 90.0 223.6 90.0 221.4 2.2 -- -- -- 7. BD ( 2) C 2 - C 7 90.0 223.6 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 281.2 90.0 283.8 2.6 90.0 98.8 2.4 9. BD ( 2) C 3 - C 4 90.0 281.2 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) C 4 - C 5 90.0 222.7 90.0 224.0 1.3 90.0 38.9 3.7 13. BD ( 1) C 5 - O 6 90.0 157.2 90.0 161.6 4.4 90.0 338.2 1.0 14. BD ( 1) C 5 - O 9 90.0 275.0 90.0 273.0 1.9 -- -- -- 15. BD ( 2) C 5 - O 9 90.0 275.0 0.0 0.0 90.0 0.0 0.0 90.0 17. BD ( 1) C 7 - H 8 90.0 168.2 90.0 170.0 1.8 -- -- -- 18. BD ( 1) N 12 - H 13 143.5 215.1 144.3 208.0 4.3 -- -- -- 19. BD ( 1) N 12 - H 14 36.5 215.1 35.7 208.0 4.3 -- -- -- 29. LP ( 1) O 6 -- -- 90.0 220.1 -- -- -- -- 30. LP ( 2) O 6 -- -- 0.0 0.0 -- -- -- -- 31. LP ( 1) O 9 -- -- 90.0 271.6 -- -- -- -- 32. LP ( 2) O 9 -- -- 90.0 3.9 -- -- -- -- 33. LP ( 1) N 12 -- -- 90.0 92.5 -- -- -- -- 137. BD*( 2) C 2 - C 7 90.0 223.6 0.0 0.0 90.0 0.0 0.0 90.0 139. BD*( 2) C 3 - C 4 90.0 281.2 0.0 0.0 90.0 0.0 0.0 90.0 143. BD*( 1) C 5 - O 6 90.0 157.2 90.0 161.6 4.4 90.0 338.2 1.0 145. BD*( 2) C 5 - O 9 90.0 275.0 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 / 54. RY*( 1) C 3 1.28 1.88 0.044 1. BD ( 1) C 1 - C 2 / 95. RY*( 2) C 7 1.18 1.80 0.041 1. BD ( 1) C 1 - C 2 /117. RY*( 1) N 12 0.79 1.51 0.031 1. BD ( 1) C 1 - C 2 /135. BD*( 1) C 2 - C 3 1.55 1.14 0.038 1. BD ( 1) C 1 - C 2 /136. BD*( 1) C 2 - C 7 2.82 1.24 0.053 1. BD ( 1) C 1 - C 2 /138. BD*( 1) C 3 - C 4 1.72 1.25 0.041 1. BD ( 1) C 1 - C 2 /146. BD*( 1) O 6 - C 7 4.11 1.00 0.057 2. BD ( 1) C 1 - N 12 / 45. RY*( 2) C 2 0.73 1.72 0.032 2. BD ( 1) C 1 - N 12 /135. BD*( 1) C 2 - C 3 1.93 1.23 0.044 3. BD ( 1) C 1 - H 15 / 46. RY*( 3) C 2 0.80 1.41 0.030 3. BD ( 1) C 1 - H 15 /118. RY*( 2) N 12 0.51 1.80 0.027 3. BD ( 1) C 1 - H 15 /136. BD*( 1) C 2 - C 7 2.10 1.12 0.043 3. BD ( 1) C 1 - H 15 /137. BD*( 2) C 2 - C 7 3.44 0.53 0.040 3. BD ( 1) C 1 - H 15 /148. BD*( 1) N 12 - H 13 3.36 0.97 0.051 4. BD ( 1) C 1 - H 16 / 46. RY*( 3) C 2 0.80 1.41 0.030 4. BD ( 1) C 1 - H 16 /118. RY*( 2) N 12 0.51 1.80 0.027 4. BD ( 1) C 1 - H 16 /136. BD*( 1) C 2 - C 7 2.10 1.12 0.043 4. BD ( 1) C 1 - H 16 /137. BD*( 2) C 2 - C 7 3.44 0.53 0.040 4. BD ( 1) C 1 - H 16 /149. BD*( 1) N 12 - H 14 3.36 0.97 0.051 5. BD ( 1) C 2 - C 3 / 36. RY*( 3) C 1 0.51 1.35 0.024 5. BD ( 1) C 2 - C 3 / 64. RY*( 1) C 4 1.52 1.95 0.049 5. BD ( 1) C 2 - C 3 / 65. RY*( 2) C 4 0.82 1.49 0.032 5. BD ( 1) C 2 - C 3 / 94. RY*( 1) C 7 0.92 1.47 0.033 5. BD ( 1) C 2 - C 3 /131. BD*( 1) C 1 - C 2 1.29 1.09 0.034 5. BD ( 1) C 2 - C 3 /132. BD*( 1) C 1 - N 12 1.59 1.05 0.037 5. BD ( 1) C 2 - C 3 /136. BD*( 1) C 2 - C 7 2.79 1.30 0.054 5. BD ( 1) C 2 - C 3 /138. BD*( 1) C 3 - C 4 2.48 1.31 0.051 5. BD ( 1) C 2 - C 3 /140. BD*( 1) C 3 - H 11 0.68 1.14 0.025 5. BD ( 1) C 2 - C 3 /142. BD*( 1) C 4 - H 10 2.63 1.16 0.049 5. BD ( 1) C 2 - C 3 /147. BD*( 1) C 7 - H 8 3.21 1.14 0.054 6. BD ( 1) C 2 - C 7 / 34. RY*( 1) C 1 0.67 1.65 0.030 6. BD ( 1) C 2 - C 7 / 54. RY*( 1) C 3 0.59 2.01 0.031 6. BD ( 1) C 2 - C 7 / 55. RY*( 2) C 3 0.57 1.50 0.026 6. BD ( 1) C 2 - C 7 / 84. RY*( 1) O 6 0.82 1.97 0.036 6. BD ( 1) C 2 - C 7 / 87. RY*( 4) O 6 0.52 2.44 0.032 6. BD ( 1) C 2 - C 7 /131. BD*( 1) C 1 - C 2 2.17 1.16 0.045 6. BD ( 1) C 2 - C 7 /135. BD*( 1) C 2 - C 3 3.10 1.26 0.056 6. BD ( 1) C 2 - C 7 /140. BD*( 1) C 3 - H 11 2.00 1.21 0.044 6. BD ( 1) C 2 - C 7 /147. BD*( 1) C 7 - H 8 1.60 1.21 0.039 7. BD ( 2) C 2 - C 7 / 56. RY*( 3) C 3 1.25 1.56 0.041 7. BD ( 2) C 2 - C 7 / 86. RY*( 3) O 6 1.03 1.37 0.035 7. BD ( 2) C 2 - C 7 /133. BD*( 1) C 1 - H 15 2.32 0.73 0.038 7. BD ( 2) C 2 - C 7 /134. BD*( 1) C 1 - H 16 2.32 0.73 0.038 7. BD ( 2) C 2 - C 7 /137. BD*( 2) C 2 - C 7 1.90 0.31 0.022 7. BD ( 2) C 2 - C 7 /139. BD*( 2) C 3 - C 4 17.18 0.32 0.066 8. BD ( 1) C 3 - C 4 / 44. RY*( 1) C 2 2.07 1.98 0.057 8. BD ( 1) C 3 - C 4 / 75. RY*( 2) C 5 1.02 2.11 0.041 8. BD ( 1) C 3 - C 4 /131. BD*( 1) C 1 - C 2 2.81 1.15 0.051 8. BD ( 1) C 3 - C 4 /135. BD*( 1) C 2 - C 3 2.75 1.25 0.052 8. BD ( 1) C 3 - C 4 /140. BD*( 1) C 3 - H 11 1.44 1.19 0.037 8. BD ( 1) C 3 - C 4 /141. BD*( 1) C 4 - C 5 1.34 1.21 0.036 8. BD ( 1) C 3 - C 4 /142. BD*( 1) C 4 - H 10 1.70 1.22 0.041 8. BD ( 1) C 3 - C 4 /144. BD*( 1) C 5 - O 9 2.71 1.37 0.055 9. BD ( 2) C 3 - C 4 /137. BD*( 2) C 2 - C 7 12.60 0.31 0.056 9. BD ( 2) C 3 - C 4 /139. BD*( 2) C 3 - C 4 0.51 0.31 0.011 9. BD ( 2) C 3 - C 4 /145. BD*( 2) C 5 - O 9 23.65 0.30 0.077 10. BD ( 1) C 3 - H 11 / 44. RY*( 1) C 2 1.10 1.78 0.040 10. BD ( 1) C 3 - H 11 / 64. RY*( 1) C 4 1.21 1.81 0.042 10. BD ( 1) C 3 - H 11 /136. BD*( 1) C 2 - C 7 3.17 1.16 0.054 10. BD ( 1) C 3 - H 11 /138. BD*( 1) C 3 - C 4 1.31 1.16 0.035 10. BD ( 1) C 3 - H 11 /141. BD*( 1) C 4 - C 5 4.46 1.01 0.060 11. BD ( 1) C 4 - C 5 / 54. RY*( 1) C 3 0.74 1.95 0.034 11. BD ( 1) C 4 - C 5 / 55. RY*( 2) C 3 1.77 1.44 0.045 11. BD ( 1) C 4 - C 5 /105. RY*( 1) O 9 1.26 1.94 0.044 11. BD ( 1) C 4 - C 5 /138. BD*( 1) C 3 - C 4 2.31 1.32 0.049 11. BD ( 1) C 4 - C 5 /140. BD*( 1) C 3 - H 11 2.89 1.15 0.051 11. BD ( 1) C 4 - C 5 /144. BD*( 1) C 5 - O 9 1.31 1.33 0.037 11. BD ( 1) C 4 - C 5 /146. BD*( 1) O 6 - C 7 0.50 1.07 0.021 12. BD ( 1) C 4 - H 10 / 54. RY*( 1) C 3 1.19 1.79 0.041 12. BD ( 1) C 4 - H 10 / 74. RY*( 1) C 5 0.97 1.34 0.032 12. BD ( 1) C 4 - H 10 /135. BD*( 1) C 2 - C 3 4.55 1.04 0.061 12. BD ( 1) C 4 - H 10 /138. BD*( 1) C 3 - C 4 1.69 1.15 0.040 12. BD ( 1) C 4 - H 10 /143. BD*( 1) C 5 - O 6 4.62 0.83 0.057 13. BD ( 1) C 5 - O 6 / 94. RY*( 1) C 7 0.78 1.66 0.032 13. BD ( 1) C 5 - O 6 / 95. RY*( 2) C 7 1.75 2.04 0.053 13. BD ( 1) C 5 - O 6 /142. BD*( 1) C 4 - H 10 1.20 1.34 0.036 13. BD ( 1) C 5 - O 6 /147. BD*( 1) C 7 - H 8 1.57 1.32 0.041 14. BD ( 1) C 5 - O 9 / 64. RY*( 1) C 4 0.57 2.34 0.033 14. BD ( 1) C 5 - O 9 / 74. RY*( 1) C 5 1.38 1.88 0.046 14. BD ( 1) C 5 - O 9 /138. BD*( 1) C 3 - C 4 0.73 1.69 0.031 14. BD ( 1) C 5 - O 9 /141. BD*( 1) C 4 - C 5 1.56 1.54 0.044 14. BD ( 1) C 5 - O 9 /146. BD*( 1) O 6 - C 7 1.33 1.44 0.039 15. BD ( 2) C 5 - O 9 / 66. RY*( 3) C 4 0.60 1.04 0.022 15. BD ( 2) C 5 - O 9 /139. BD*( 2) C 3 - C 4 5.56 0.39 0.043 15. BD ( 2) C 5 - O 9 /145. BD*( 2) C 5 - O 9 0.97 0.38 0.019 16. BD ( 1) O 6 - C 7 / 45. RY*( 2) C 2 1.25 1.93 0.044 16. BD ( 1) O 6 - C 7 / 74. RY*( 1) C 5 0.54 1.74 0.027 16. BD ( 1) O 6 - C 7 / 75. RY*( 2) C 5 0.85 2.30 0.040 16. BD ( 1) O 6 - C 7 / 78. RY*( 5) C 5 0.87 2.60 0.042 16. BD ( 1) O 6 - C 7 /131. BD*( 1) C 1 - C 2 2.31 1.34 0.050 16. BD ( 1) O 6 - C 7 /136. BD*( 1) C 2 - C 7 0.99 1.55 0.035 16. BD ( 1) O 6 - C 7 /144. BD*( 1) C 5 - O 9 1.83 1.56 0.048 17. BD ( 1) C 7 - H 8 / 44. RY*( 1) C 2 1.91 1.80 0.052 17. BD ( 1) C 7 - H 8 / 84. RY*( 1) O 6 1.18 1.78 0.041 17. BD ( 1) C 7 - H 8 /135. BD*( 1) C 2 - C 3 4.42 1.07 0.061 17. BD ( 1) C 7 - H 8 /136. BD*( 1) C 2 - C 7 1.66 1.17 0.039 17. BD ( 1) C 7 - H 8 /143. BD*( 1) C 5 - O 6 4.00 0.86 0.054 18. BD ( 1) N 12 - H 13 / 35. RY*( 2) C 1 0.78 1.82 0.034 18. BD ( 1) N 12 - H 13 /133. BD*( 1) C 1 - H 15 2.53 1.06 0.046 19. BD ( 1) N 12 - H 14 / 35. RY*( 2) C 1 0.78 1.82 0.034 19. BD ( 1) N 12 - H 14 /134. BD*( 1) C 1 - H 16 2.53 1.06 0.046 20. CR ( 1) C 1 / 44. RY*( 1) C 2 0.81 11.34 0.085 20. CR ( 1) C 1 /120. RY*( 4) N 12 0.64 11.09 0.075 20. CR ( 1) C 1 /135. BD*( 1) C 2 - C 3 0.55 10.61 0.069 20. CR ( 1) C 1 /136. BD*( 1) C 2 - C 7 0.76 10.72 0.081 21. CR ( 1) C 2 / 34. RY*( 1) C 1 0.55 10.96 0.070 21. CR ( 1) C 2 / 36. RY*( 3) C 1 0.85 10.73 0.085 21. CR ( 1) C 2 / 55. RY*( 2) C 3 1.16 10.81 0.100 21. CR ( 1) C 2 / 94. RY*( 1) C 7 1.02 10.85 0.094 21. CR ( 1) C 2 / 95. RY*( 2) C 7 0.86 11.23 0.088 21. CR ( 1) C 2 / 99. RY*( 6) C 7 0.50 11.27 0.067 21. CR ( 1) C 2 /136. BD*( 1) C 2 - C 7 0.75 10.68 0.080 21. CR ( 1) C 2 /138. BD*( 1) C 3 - C 4 0.58 10.68 0.071 21. CR ( 1) C 2 /140. BD*( 1) C 3 - H 11 0.51 10.51 0.066 21. CR ( 1) C 2 /146. BD*( 1) O 6 - C 7 0.64 10.43 0.073 21. CR ( 1) C 2 /147. BD*( 1) C 7 - H 8 0.86 10.51 0.085 22. CR ( 1) C 3 / 45. RY*( 2) C 2 1.86 11.07 0.128 22. CR ( 1) C 3 / 65. RY*( 2) C 4 2.47 10.89 0.147 22. CR ( 1) C 3 /131. BD*( 1) C 1 - C 2 0.76 10.48 0.080 22. CR ( 1) C 3 /136. BD*( 1) C 2 - C 7 0.58 10.69 0.071 22. CR ( 1) C 3 /138. BD*( 1) C 3 - C 4 0.66 10.70 0.075 22. CR ( 1) C 3 /141. BD*( 1) C 4 - C 5 0.76 10.54 0.081 22. CR ( 1) C 3 /142. BD*( 1) C 4 - H 10 0.76 10.55 0.080 23. CR ( 1) C 4 / 55. RY*( 2) C 3 1.96 10.81 0.130 23. CR ( 1) C 4 / 74. RY*( 1) C 5 0.77 10.87 0.082 23. CR ( 1) C 4 / 75. RY*( 2) C 5 0.87 11.43 0.089 23. CR ( 1) C 4 / 78. RY*( 5) C 5 0.64 11.74 0.077 23. CR ( 1) C 4 /135. BD*( 1) C 2 - C 3 0.97 10.57 0.091 23. CR ( 1) C 4 /138. BD*( 1) C 3 - C 4 0.83 10.69 0.085 23. CR ( 1) C 4 /140. BD*( 1) C 3 - H 11 0.74 10.52 0.079 23. CR ( 1) C 4 /144. BD*( 1) C 5 - O 9 0.96 10.70 0.091 24. CR ( 1) C 5 / 64. RY*( 1) C 4 0.54 11.47 0.070 24. CR ( 1) C 5 /138. BD*( 1) C 3 - C 4 0.65 10.82 0.075 24. CR ( 1) C 5 /143. BD*( 1) C 5 - O 6 1.02 10.49 0.096 24. CR ( 1) C 5 /146. BD*( 1) O 6 - C 7 1.05 10.57 0.095 25. CR ( 1) O 6 / 75. RY*( 2) C 5 1.76 20.37 0.170 25. CR ( 1) O 6 / 94. RY*( 1) C 7 2.09 19.80 0.182 25. CR ( 1) O 6 /136. BD*( 1) C 2 - C 7 0.50 19.62 0.089 26. CR ( 1) C 7 / 44. RY*( 1) C 2 1.93 11.37 0.132 26. CR ( 1) C 7 / 45. RY*( 2) C 2 0.93 11.13 0.091 26. CR ( 1) C 7 /131. BD*( 1) C 1 - C 2 1.03 10.54 0.094 26. CR ( 1) C 7 /135. BD*( 1) C 2 - C 3 0.87 10.64 0.087 26. CR ( 1) C 7 /136. BD*( 1) C 2 - C 7 1.62 10.75 0.119 26. CR ( 1) C 7 /143. BD*( 1) C 5 - O 6 1.09 10.43 0.099 26. CR ( 1) C 7 /146. BD*( 1) O 6 - C 7 1.09 10.51 0.096 27. CR ( 1) O 9 / 74. RY*( 1) C 5 5.85 19.66 0.304 27. CR ( 1) O 9 /141. BD*( 1) C 4 - C 5 0.92 19.32 0.121 28. CR ( 1) N 12 / 34. RY*( 1) C 1 1.33 15.08 0.126 29. LP ( 1) O 6 / 75. RY*( 2) C 5 1.76 1.91 0.052 29. LP ( 1) O 6 / 77. RY*( 4) C 5 0.50 2.59 0.033 29. LP ( 1) O 6 / 94. RY*( 1) C 7 3.31 1.33 0.060 29. LP ( 1) O 6 /136. BD*( 1) C 2 - C 7 6.48 1.16 0.078 29. LP ( 1) O 6 /141. BD*( 1) C 4 - C 5 4.79 1.01 0.062 29. LP ( 1) O 6 /144. BD*( 1) C 5 - O 9 1.96 1.17 0.043 29. LP ( 1) O 6 /147. BD*( 1) C 7 - H 8 1.56 0.99 0.035 30. LP ( 2) O 6 / 76. RY*( 3) C 5 0.77 2.57 0.043 30. LP ( 2) O 6 / 79. RY*( 6) C 5 0.79 2.27 0.041 30. LP ( 2) O 6 / 96. RY*( 3) C 7 2.56 2.17 0.072 30. LP ( 2) O 6 /137. BD*( 2) C 2 - C 7 32.77 0.36 0.099 30. LP ( 2) O 6 /145. BD*( 2) C 5 - O 9 34.65 0.35 0.099 31. LP ( 1) O 9 / 74. RY*( 1) C 5 16.31 1.47 0.138 31. LP ( 1) O 9 / 75. RY*( 2) C 5 0.51 2.03 0.029 31. LP ( 1) O 9 /141. BD*( 1) C 4 - C 5 3.45 1.13 0.056 31. LP ( 1) O 9 /143. BD*( 1) C 5 - O 6 0.88 0.96 0.027 32. LP ( 2) O 9 / 75. RY*( 2) C 5 2.04 1.60 0.053 32. LP ( 2) O 9 / 77. RY*( 4) C 5 0.98 2.29 0.044 32. LP ( 2) O 9 / 78. RY*( 5) C 5 0.92 1.91 0.039 32. LP ( 2) O 9 /111. RY*( 7) O 9 0.67 2.34 0.037 32. LP ( 2) O 9 /141. BD*( 1) C 4 - C 5 16.88 0.70 0.100 32. LP ( 2) O 9 /143. BD*( 1) C 5 - O 6 42.65 0.54 0.136 33. LP ( 1) N 12 / 34. RY*( 1) C 1 1.41 1.20 0.037 33. LP ( 1) N 12 /131. BD*( 1) C 1 - C 2 10.05 0.71 0.075 33. LP ( 1) N 12 /133. BD*( 1) C 1 - H 15 1.11 0.74 0.026 33. LP ( 1) N 12 /134. BD*( 1) C 1 - H 16 1.11 0.74 0.026 137. BD*( 2) C 2 - C 7 / 50. RY*( 7) C 2 0.70 1.69 0.096 137. BD*( 2) C 2 - C 7 / 98. RY*( 5) C 7 1.87 0.75 0.104 137. BD*( 2) C 2 - C 7 /133. BD*( 1) C 1 - H 15 0.52 0.41 0.039 137. BD*( 2) C 2 - C 7 /134. BD*( 1) C 1 - H 16 0.52 0.41 0.039 139. BD*( 2) C 3 - C 4 / 58. RY*( 5) C 3 0.87 1.27 0.108 139. BD*( 2) C 3 - C 4 / 66. RY*( 3) C 4 0.64 0.64 0.065 143. BD*( 1) C 5 - O 6 / 75. RY*( 2) C 5 2.03 1.07 0.151 143. BD*( 1) C 5 - O 6 / 77. RY*( 4) C 5 0.61 1.75 0.109 143. BD*( 1) C 5 - O 6 / 80. RY*( 7) C 5 0.70 1.59 0.112 143. BD*( 1) C 5 - O 6 / 85. RY*( 2) O 6 0.76 1.60 0.117 143. BD*( 1) C 5 - O 6 / 89. RY*( 6) O 6 0.75 2.15 0.135 143. BD*( 1) C 5 - O 6 /136. BD*( 1) C 2 - C 7 0.79 0.32 0.049 143. BD*( 1) C 5 - O 6 /138. BD*( 1) C 3 - C 4 1.22 0.32 0.063 143. BD*( 1) C 5 - O 6 /141. BD*( 1) C 4 - C 5 0.75 0.17 0.032 143. BD*( 1) C 5 - O 6 /142. BD*( 1) C 4 - H 10 1.32 0.18 0.049 143. BD*( 1) C 5 - O 6 /146. BD*( 1) O 6 - C 7 8.33 0.07 0.077 143. BD*( 1) C 5 - O 6 /147. BD*( 1) C 7 - H 8 0.93 0.15 0.038 145. BD*( 2) C 5 - O 9 / 76. RY*( 3) C 5 1.80 2.22 0.143 145. BD*( 2) C 5 - O 9 / 81. RY*( 8) C 5 1.03 0.58 0.056 145. BD*( 2) C 5 - O 9 /106. RY*( 2) O 9 1.58 1.01 0.091 145. BD*( 2) C 5 - O 9 /112. RY*( 8) O 9 0.56 1.86 0.073 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H7NO2) 1. BD ( 1) C 1 - C 2 1.97862 -0.63653 146(v),136(g),138(v),135(g) 54(v),95(v),117(v) 2. BD ( 1) C 1 - N 12 1.99520 -0.72893 135(v),45(v) 3. BD ( 1) C 1 - H 15 1.97223 -0.51193 137(v),148(v),136(v),46(v) 118(v) 4. BD ( 1) C 1 - H 16 1.97223 -0.51193 137(v),149(v),136(v),46(v) 118(v) 5. BD ( 1) C 2 - C 3 1.97294 -0.68972 147(v),136(g),142(v),138(g) 132(v),64(v),131(g),94(v) 65(v),140(g),36(v) 6. BD ( 1) C 2 - C 7 1.98402 -0.76127 135(g),131(g),140(v),147(g) 84(v),34(v),54(v),55(v) 87(v) 7. BD ( 2) C 2 - C 7 1.82699 -0.29319 139(v),133(v),134(v),137(g) 56(v),86(v) 8. BD ( 1) C 3 - C 4 1.98209 -0.74799 131(v),135(g),144(v),44(v) 142(g),140(g),141(g),75(v) 9. BD ( 2) C 3 - C 4 1.81735 -0.28537 145(v),137(v) 10. BD ( 1) C 3 - H 11 1.98128 -0.54719 141(v),136(v),138(g),64(v) 44(v) 11. BD ( 1) C 4 - C 5 1.98550 -0.70051 140(v),138(g),55(v),144(g) 105(v),54(v),146(v) 12. BD ( 1) C 4 - H 10 1.97631 -0.53774 143(v),135(v),138(g),54(v) 74(v) 13. BD ( 1) C 5 - O 6 1.98985 -0.87399 95(v),147(v),142(v),94(v) 14. BD ( 1) C 5 - O 9 1.99602 -1.07894 141(g),74(g),146(v),138(v) 64(v) 15. BD ( 2) C 5 - O 9 1.98344 -0.37088 139(v),145(g),66(v) 16. BD ( 1) O 6 - C 7 1.99054 -0.93866 131(v),144(v),45(v),136(g) 78(v),75(v),74(v) 17. BD ( 1) C 7 - H 8 1.98073 -0.56583 135(v),143(v),44(v),136(g) 84(v) 18. BD ( 1) N 12 - H 13 1.99065 -0.62405 133(v),35(v) 19. BD ( 1) N 12 - H 14 1.99065 -0.62405 134(v),35(v) 20. CR ( 1) C 1 1.99930 -10.10850 44(v),136(v),120(v),135(v) 21. CR ( 1) C 2 1.99897 -10.06748 55(v),94(v),147(v),95(v) 36(v),136(g),146(v),138(v) 34(v),140(v),99(v) 22. CR ( 1) C 3 1.99905 -10.08193 65(v),45(v),141(v),131(v) 142(v),138(g),136(v) 23. CR ( 1) C 4 1.99897 -10.07129 55(v),135(v),144(v),75(v) 138(g),74(v),140(v),78(v) 24. CR ( 1) C 5 1.99925 -10.20136 143(g),146(v),138(v),64(v) 25. CR ( 1) O 6 1.99972 -19.01387 94(v),75(v),136(v) 26. CR ( 1) C 7 1.99884 -10.14152 44(v),136(g),143(v),146(g) 131(v),45(v),135(v) 27. CR ( 1) O 9 1.99979 -18.86240 74(v),141(v) 28. CR ( 1) N 12 1.99969 -14.18486 34(v) 29. LP ( 1) O 6 1.96275 -0.54818 136(v),141(v),94(v),144(v) 75(v),147(v),77(v) 30. LP ( 2) O 6 1.70778 -0.33655 145(v),137(v),96(v),79(v) 76(v) 31. LP ( 1) O 9 1.97822 -0.67143 74(v),141(v),143(v),75(v) 32. LP ( 2) O 9 1.82202 -0.24400 143(v),141(v),75(v),77(v) 78(v),111(g) 33. LP ( 1) N 12 1.95160 -0.30855 131(v),34(v),133(v),134(v) 34. RY*( 1) C 1 0.00442 0.89043 35. RY*( 2) C 1 0.00200 1.19481 36. RY*( 3) C 1 0.00152 0.66299 37. RY*( 4) C 1 0.00091 1.93806 38. RY*( 5) C 1 0.00044 1.90892 39. RY*( 6) C 1 0.00015 1.53009 40. RY*( 7) C 1 0.00003 1.63737 41. RY*( 8) C 1 0.00002 4.15432 42. RY*( 9) C 1 0.00001 2.04620 43. RY*( 10) C 1 0.00001 2.03592 44. RY*( 1) C 2 0.00475 1.22979 45. RY*( 2) C 2 0.00323 0.98806 46. RY*( 3) C 2 0.00223 0.89513 47. RY*( 4) C 2 0.00069 1.03633 48. RY*( 5) C 2 0.00039 1.88945 49. RY*( 6) C 2 0.00020 2.39064 50. RY*( 7) C 2 0.00009 1.71565 51. RY*( 8) C 2 0.00009 2.31017 52. RY*( 9) C 2 0.00005 3.99812 53. RY*( 10) C 2 0.00002 2.50246 54. RY*( 1) C 3 0.00535 1.24803 55. RY*( 2) C 3 0.00278 0.74195 56. RY*( 3) C 3 0.00122 1.27140 57. RY*( 4) C 3 0.00033 1.01266 58. RY*( 5) C 3 0.00010 1.28799 59. RY*( 6) C 3 0.00010 2.51479 60. RY*( 7) C 3 0.00004 3.56245 61. RY*( 8) C 3 0.00004 2.30136 62. RY*( 9) C 3 0.00001 1.73815 63. RY*( 10) C 3 0.00002 2.59402 64. RY*( 1) C 4 0.00379 1.26468 65. RY*( 2) C 4 0.00281 0.80496 66. RY*( 3) C 4 0.00070 0.66413 67. RY*( 4) C 4 0.00068 1.19094 68. RY*( 5) C 4 0.00025 1.87766 69. RY*( 6) C 4 0.00006 2.17535 70. RY*( 7) C 4 0.00004 3.68190 71. RY*( 8) C 4 0.00005 2.18415 72. RY*( 9) C 4 0.00002 1.77153 73. RY*( 10) C 4 0.00001 2.80517 74. RY*( 1) C 5 0.01661 0.79769 75. RY*( 2) C 5 0.00952 1.35787 76. RY*( 3) C 5 0.00296 2.22951 77. RY*( 4) C 5 0.00250 2.04610 78. RY*( 5) C 5 0.00180 1.66512 79. RY*( 6) C 5 0.00075 1.92846 80. RY*( 7) C 5 0.00035 1.88139 81. RY*( 8) C 5 0.00022 0.59157 82. RY*( 9) C 5 0.00011 3.61762 83. RY*( 10) C 5 0.00001 2.33947 84. RY*( 1) O 6 0.00294 1.21337 85. RY*( 2) O 6 0.00136 1.89660 86. RY*( 3) O 6 0.00122 1.07777 87. RY*( 4) O 6 0.00061 1.67453 88. RY*( 5) O 6 0.00028 1.91559 89. RY*( 6) O 6 0.00008 2.44646 90. RY*( 7) O 6 0.00003 2.90764 91. RY*( 8) O 6 0.00003 1.84251 92. RY*( 9) O 6 0.00001 3.18375 93. RY*( 10) O 6 0.00002 2.37679 94. RY*( 1) C 7 0.00573 0.78419 95. RY*( 2) C 7 0.00382 1.16533 96. RY*( 3) C 7 0.00211 1.83041 97. RY*( 4) C 7 0.00063 2.18965 98. RY*( 5) C 7 0.00046 0.76754 99. RY*( 6) C 7 0.00041 1.20000 100. RY*( 7) C 7 0.00010 3.79860 101. RY*( 8) C 7 0.00002 1.70556 102. RY*( 9) C 7 0.00003 2.04937 103. RY*( 10) C 7 0.00001 2.27442 104. RY*( 1) H 8 0.00227 0.56558 105. RY*( 1) O 9 0.00156 1.24341 106. RY*( 2) O 9 0.00111 1.02448 107. RY*( 3) O 9 0.00062 2.38100 108. RY*( 4) O 9 0.00019 2.71497 109. RY*( 5) O 9 0.00009 1.21368 110. RY*( 6) O 9 0.00003 1.81793 111. RY*( 7) O 9 0.00004 2.09472 112. RY*( 8) O 9 0.00001 1.87401 113. RY*( 9) O 9 0.00000 3.03302 114. RY*( 10) O 9 0.00000 1.96141 115. RY*( 1) H 10 0.00104 0.56279 116. RY*( 1) H 11 0.00105 0.54910 117. RY*( 1) N 12 0.00215 0.87253 118. RY*( 2) N 12 0.00106 1.29227 119. RY*( 3) N 12 0.00015 1.26700 120. RY*( 4) N 12 0.00012 0.97950 121. RY*( 5) N 12 0.00000 3.71788 122. RY*( 6) N 12 0.00001 1.90014 123. RY*( 7) N 12 0.00001 1.74536 124. RY*( 8) N 12 0.00001 2.01559 125. RY*( 9) N 12 0.00001 2.17029 126. RY*( 10) N 12 0.00000 2.04317 127. RY*( 1) H 13 0.00175 0.62050 128. RY*( 1) H 14 0.00175 0.62050 129. RY*( 1) H 15 0.00158 0.62932 130. RY*( 1) H 16 0.00158 0.62932 131. BD*( 1) C 1 - C 2 0.04177 0.39710 132. BD*( 1) C 1 - N 12 0.00451 0.35552 133. BD*( 1) C 1 - H 15 0.01855 0.43193 134. BD*( 1) C 1 - H 16 0.01855 0.43193 135. BD*( 1) C 2 - C 3 0.02356 0.49996 136. BD*( 1) C 2 - C 7 0.02440 0.60828 137. BD*( 2) C 2 - C 7 0.20489 0.02102 139(v),98(g),50(g) 138. BD*( 1) C 3 - C 4 0.01380 0.61575 139. BD*( 2) C 3 - C 4 0.15147 0.02234 137(v),145(v),58(g),66(g) 140. BD*( 1) C 3 - H 11 0.01443 0.44581 141. BD*( 1) C 4 - C 5 0.05680 0.45884 142. BD*( 1) C 4 - H 10 0.01211 0.46841 143. BD*( 1) C 5 - O 6 0.14142 0.29261 146(g),75(g),142(v),138(v) 147(v),85(g),89(g),80(g) 136(v),77(g),141(g) 144. BD*( 1) C 5 - O 9 0.01284 0.62563 145. BD*( 2) C 5 - O 9 0.30702 0.01289 139(v),76(g),106(g),81(g) 137(r),112(g) 146. BD*( 1) O 6 - C 7 0.02141 0.36600 147. BD*( 1) C 7 - H 8 0.02026 0.44667 148. BD*( 1) N 12 - H 13 0.00852 0.45404 149. BD*( 1) N 12 - H 14 0.00852 0.45404 ------------------------------- Total Lewis 64.78260 ( 98.1555%) Valence non-Lewis 1.10483 ( 1.6740%) Rydberg non-Lewis 0.11256 ( 0.1705%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-49\SP\RB3LYP\6-31G(d)\C6H7N1O2\AVANAARTSEN\12-Apr-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C6H7O2N\\0,1\C\C,1,1.522876868\C,2,1.439585405,1,120.5081856\C,3,1 .357273283,2,121.3494298,1,180.,0\C,4,1.452416117,3,121.4600667,2,0.,0 \O,5,1.410562417,4,114.5371049,3,0.,0\C,2,1.352928725,3,116.2150783,4, 0.00000085,0\H,7,1.08441033,2,124.5318296,3,179.9999988,0\O,5,1.207455 127,4,127.6957984,3,-180.,0\H,4,1.083999251,3,122.6212955,2,179.999998 8,0\H,3,1.088833604,2,118.8190084,7,180.,0\N,1,1.457202087,2,118.22193 03,3,-180.,0\H,12,1.017646051,1,110.9854962,2,-59.44153554,0\H,12,1.01 7646051,1,110.9854962,2,59.44153554,0\H,1,1.09858815,2,108.6073619,3,- 57.03963727,0\H,1,1.09858815,2,108.6073619,3,57.03963727,0\\Version=ES 64L-G16RevB.01\State=1-A'\HF=-438.0235864\RMSD=7.360e-09\Dipole=0.2756 662,0.,-1.4390132\Quadrupole=8.1605254,3.7361442,-11.8966696,0.,1.6415 159,0.\PG=CS [SG(C6H3N1O2),X(H4)]\\@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 0 minutes 59.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 59.7 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 20:55:40 2019.