Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/608885/Gau-5950.inp" -scrdir="/scratch/webmo-5066/608885/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5951. 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 3-Mar-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; ---------- C7H10N(+1) ---------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 N 5 B9 4 A8 3 D7 0 H 10 B10 5 A9 4 D8 0 H 10 B11 5 A10 4 D9 0 H 10 B12 5 A11 4 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 4 A13 5 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.52 B10 1.07 B11 1.07 B12 1.07 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 109.47122 A10 109.47122 A11 109.47122 A12 120. A13 120. A14 109.47122 A15 109.47122 A16 109.47122 D1 180. D2 0. D3 0. D4 0. D5 180. D6 -180. D7 180. D8 180. D9 -60. D10 60. D11 -180. D12 -180. D13 180. D14 -60. D15 60. 6 tetrahedral angles replaced. 6 tetrahedral angles replaced. 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 1.540000 3 6 0 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 6 0 0.000000 -0.000000 4.389000 6 6 0 -1.233653 -0.000000 3.676750 7 6 0 -1.233653 -0.000000 2.252250 8 1 0 -2.177621 -0.000000 1.707250 9 1 0 -2.177621 -0.000000 4.221750 10 7 0 0.000000 0.000000 5.909000 11 1 0 -1.008806 0.000000 6.265667 12 1 0 0.504403 -0.873651 6.265667 13 1 0 0.504403 0.873651 6.265667 14 1 0 2.177621 0.000000 4.221750 15 1 0 2.177621 0.000000 1.707250 16 1 0 -1.027662 0.000000 -0.363333 17 1 0 0.513831 0.889981 -0.363333 18 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 C 4.389000 2.849000 2.467306 1.424500 0.000000 6 C 3.878194 2.467306 2.849000 2.467306 1.424500 7 C 2.567982 1.424500 2.467306 2.849000 2.467306 8 H 2.767081 2.184034 3.454536 3.939000 3.454536 9 H 4.750285 3.454536 3.939000 3.454536 2.184034 10 N 5.909000 4.369000 3.859238 2.550459 1.520000 11 H 6.346359 4.832144 4.597405 3.425071 2.130626 12 H 6.346359 4.832144 4.171641 2.827996 2.130626 13 H 6.346359 4.832144 4.171641 2.827996 2.130626 14 H 4.750285 3.454536 2.184034 1.090000 2.184034 15 H 2.767081 2.184034 1.090000 2.184034 3.454536 16 H 1.090000 2.163046 3.457575 4.629883 4.862177 17 H 1.090000 2.163046 2.855081 4.199105 4.862177 18 H 1.090000 2.163046 2.855081 4.199105 4.862177 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 N 2.550459 3.859238 4.732519 2.754786 0.000000 11 H 2.598662 4.019710 4.705878 2.354511 1.070000 12 H 3.238301 4.460002 5.360567 3.483405 1.070000 13 H 3.238301 4.460002 5.360567 3.483405 1.070000 14 H 3.454536 3.939000 5.029000 4.355242 2.754786 15 H 3.939000 3.454536 4.355242 5.029000 4.732519 16 H 4.045331 2.623682 2.368485 4.727092 6.355962 17 H 4.490884 3.269104 3.510455 5.390637 6.355962 18 H 4.490884 3.269104 3.510455 5.390637 6.355962 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 H 3.785619 2.782179 2.782179 0.000000 15 H 5.561697 4.933770 4.933770 2.514500 0.000000 16 H 6.629027 6.859601 6.859601 5.594357 3.815908 17 H 6.859601 6.859601 6.629027 4.958150 2.801353 18 H 6.859601 6.629027 6.859601 4.958150 2.801353 16 17 18 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 Stoichiometry C7H10N(1+) Framework group CS[SG(C7H6N),X(H4)] Deg. of freedom 31 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 0.000000 -3.011017 0.000000 2 6 0 0.000000 -1.471017 0.000000 3 6 0 1.233653 -0.758767 0.000000 4 6 0 1.233653 0.665733 -0.000000 5 6 0 -0.000000 1.377983 0.000000 6 6 0 -1.233653 0.665733 0.000000 7 6 0 -1.233653 -0.758767 0.000000 8 1 0 -2.177621 -1.303767 0.000000 9 1 0 -2.177621 1.210733 0.000000 10 7 0 -0.000000 2.897983 -0.000000 11 1 0 -1.008806 3.254650 0.000000 12 1 0 0.504403 3.254650 0.873651 13 1 0 0.504403 3.254650 -0.873651 14 1 0 2.177621 1.210733 0.000000 15 1 0 2.177621 -1.303767 -0.000000 16 1 0 -1.027662 -3.374350 0.000000 17 1 0 0.513831 -3.374350 -0.889981 18 1 0 0.513831 -3.374350 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1339943 1.3456327 1.0804755 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 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 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 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 **** 17 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 **** 18 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 104 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 140 basis functions, 264 primitive gaussians, 140 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5163431179 Hartrees. NAtoms= 18 NActive= 18 NUniq= 16 SFac= 1.27D+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= 140 RedAO= T EigKep= 5.13D-04 NBF= 104 36 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 104 36 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=74514103. 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) = -327.265814200 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0122 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.67053 -10.41919 -10.36885 -10.36753 -10.35466 Alpha occ. eigenvalues -- -10.34856 -10.34793 -10.30302 -1.18241 -1.00006 Alpha occ. eigenvalues -- -0.91507 -0.89982 -0.82518 -0.79056 -0.76516 Alpha occ. eigenvalues -- -0.74754 -0.73697 -0.69570 -0.62044 -0.60515 Alpha occ. eigenvalues -- -0.58310 -0.57796 -0.54461 -0.51857 -0.50474 Alpha occ. eigenvalues -- -0.49207 -0.48991 -0.40371 -0.39759 Alpha virt. eigenvalues -- -0.17250 -0.16998 -0.16500 -0.11277 -0.09577 Alpha virt. eigenvalues -- -0.07361 -0.01092 -0.00408 0.00308 0.00749 Alpha virt. eigenvalues -- 0.03705 0.04100 0.06177 0.07816 0.08337 Alpha virt. eigenvalues -- 0.14607 0.15257 0.16507 0.19055 0.31410 Alpha virt. eigenvalues -- 0.34457 0.35962 0.36244 0.37532 0.39153 Alpha virt. eigenvalues -- 0.40271 0.42890 0.43773 0.44329 0.44874 Alpha virt. eigenvalues -- 0.46769 0.47281 0.50763 0.52579 0.56514 Alpha virt. eigenvalues -- 0.56647 0.57137 0.59065 0.61273 0.61344 Alpha virt. eigenvalues -- 0.61564 0.63747 0.64042 0.67626 0.68779 Alpha virt. eigenvalues -- 0.73049 0.75145 0.77518 0.79757 0.81428 Alpha virt. eigenvalues -- 0.81936 0.84403 0.85753 0.91535 0.96642 Alpha virt. eigenvalues -- 0.98516 1.01821 1.02752 1.08985 1.14932 Alpha virt. eigenvalues -- 1.15246 1.25290 1.27250 1.29225 1.30322 Alpha virt. eigenvalues -- 1.30627 1.35045 1.41818 1.58367 1.59001 Alpha virt. eigenvalues -- 1.63372 1.65656 1.66817 1.69560 1.74705 Alpha virt. eigenvalues -- 1.76698 1.76873 1.80283 1.84248 1.88311 Alpha virt. eigenvalues -- 1.94045 1.94959 1.97212 1.99139 2.05274 Alpha virt. eigenvalues -- 2.08779 2.10473 2.11864 2.13880 2.17431 Alpha virt. eigenvalues -- 2.19767 2.22455 2.24077 2.41311 2.41382 Alpha virt. eigenvalues -- 2.44619 2.54757 2.58988 2.59553 2.60127 Alpha virt. eigenvalues -- 2.71674 2.87190 3.16314 3.56135 3.89259 Alpha virt. eigenvalues -- 3.94711 3.95840 4.10364 4.16467 4.24594 Alpha virt. eigenvalues -- 4.51667 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O 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-0.000009 0.000282 17 H 0.369213 -0.026423 -0.003112 -0.000035 0.000020 -0.000208 18 H 0.369213 -0.026423 -0.003112 -0.000035 0.000020 -0.000208 7 8 9 10 11 12 1 C -0.046470 -0.007063 -0.000136 0.000001 -0.000000 -0.000000 2 C 0.548476 -0.031803 0.003091 0.000259 0.000002 0.000018 3 C -0.029551 0.004626 0.000487 0.002545 -0.000017 0.000033 4 C -0.039078 0.000433 0.003700 -0.055898 0.002492 -0.000501 5 C -0.031703 0.003161 -0.049547 0.140009 -0.019343 -0.020419 6 C 0.511153 -0.037085 0.349344 -0.041653 0.002328 0.000386 7 C 4.906728 0.359294 -0.020075 0.003399 0.000010 -0.000043 8 H 0.359294 0.518710 -0.003832 -0.000078 -0.000008 0.000002 9 H -0.020075 -0.003832 0.547881 -0.006073 0.006937 -0.000014 10 N 0.003399 -0.000078 -0.006073 6.887488 0.289338 0.292307 11 H 0.000010 -0.000008 0.006937 0.289338 0.302685 -0.011223 12 H -0.000043 0.000002 -0.000014 0.292307 -0.011223 0.313930 13 H -0.000043 0.000002 -0.000014 0.292307 -0.011223 -0.016187 14 H 0.000491 0.000011 -0.000131 -0.004110 -0.000062 0.001468 15 H 0.004300 -0.000121 0.000011 -0.000076 0.000002 -0.000001 16 H -0.003102 0.005445 -0.000004 -0.000000 0.000000 0.000000 17 H 0.000821 0.000107 0.000002 -0.000000 0.000000 0.000000 18 H 0.000821 0.000107 0.000002 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 -0.000128 -0.005124 0.372181 0.369213 0.369213 2 C 0.000018 0.002937 -0.036848 -0.031583 -0.026423 -0.026423 3 C 0.000033 -0.020030 0.363318 0.003576 -0.003112 -0.003112 4 C -0.000501 0.356102 -0.036308 -0.000163 -0.000035 -0.000035 5 C -0.020419 -0.053936 0.003090 -0.000009 0.000020 0.000020 6 C 0.000386 0.003433 0.000467 0.000282 -0.000208 -0.000208 7 C -0.000043 0.000491 0.004300 -0.003102 0.000821 0.000821 8 H 0.000002 0.000011 -0.000121 0.005445 0.000107 0.000107 9 H -0.000014 -0.000131 0.000011 -0.000004 0.000002 0.000002 10 N 0.292307 -0.004110 -0.000076 -0.000000 -0.000000 -0.000000 11 H -0.011223 -0.000062 0.000002 0.000000 0.000000 0.000000 12 H -0.016187 0.001468 -0.000001 0.000000 0.000000 -0.000000 13 H 0.313930 0.001468 -0.000001 0.000000 -0.000000 0.000000 14 H 0.001468 0.545836 -0.003871 0.000002 -0.000000 -0.000000 15 H -0.000001 -0.003871 0.519284 0.000021 0.001527 0.001527 16 H 0.000000 0.000002 0.000021 0.516395 -0.023342 -0.023342 17 H -0.000000 -0.000000 0.001527 -0.023342 0.508311 -0.024326 18 H 0.000000 -0.000000 0.001527 -0.023342 -0.024326 0.508311 Mulliken charges: 1 1 C -0.523392 2 C 0.154358 3 C -0.157100 4 C -0.149117 5 C 0.174158 6 C -0.146604 7 C -0.165427 8 H 0.188094 9 H 0.168369 10 N -0.799766 11 H 0.438084 12 H 0.440245 13 H 0.440245 14 H 0.170520 15 H 0.188803 16 H 0.183644 17 H 0.197444 18 H 0.197444 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055139 2 C 0.154358 3 C 0.031702 4 C 0.021403 5 C 0.174158 6 C 0.021764 7 C 0.022666 10 N 0.518808 Electronic spatial extent (au): = 1076.0810 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0905 Y= 8.7837 Z= -0.0000 Tot= 8.7842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5378 YY= -0.7358 ZZ= -47.0754 XY= -0.1294 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4214 YY= 27.3805 ZZ= -18.9591 XY= -0.1294 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9856 YYY= 114.7023 ZZZ= -0.0000 XYY= 0.6477 XXY= 9.2618 XXZ= 0.0000 XZZ= 2.3505 YZZ= 10.8060 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -270.0008 YYYY= -564.6140 ZZZZ= -57.0977 XXXY= -2.9818 XXXZ= 0.0000 YYYX= -1.6883 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -176.7365 XXZZ= -66.7702 YYZZ= -149.5359 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.7588 N-N= 3.455163431179D+02 E-N=-1.437904211023D+03 KE= 3.233186660969D+02 Symmetry A' KE= 3.120590047892D+02 Symmetry A" KE= 1.125966130770D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.670528 21.959209 2 O -10.419193 15.884865 3 O -10.368846 15.882702 4 O -10.367530 15.882651 5 O -10.354658 15.883927 6 O -10.348562 15.882963 7 O -10.347932 15.882990 8 O -10.303023 15.881816 9 O -1.182406 1.845333 10 O -1.000055 1.495879 11 O -0.915073 1.571538 12 O -0.899821 1.559465 13 O -0.825180 1.470563 14 O -0.790565 1.348126 15 O -0.765157 1.363041 16 O -0.747537 1.559502 17 O -0.736973 1.491675 18 O -0.695696 1.293286 19 O -0.620438 1.336943 20 O -0.605155 1.383593 21 O -0.583100 1.348991 22 O -0.577958 1.204960 23 O -0.544615 0.931858 24 O -0.518571 1.203624 25 O -0.504744 1.020016 26 O -0.492070 1.322171 27 O -0.489907 1.452730 28 O -0.403712 1.122382 29 O -0.397588 1.192534 30 V -0.172499 1.360469 31 V -0.169978 1.221459 32 V -0.164997 1.353725 33 V -0.112768 1.168575 34 V -0.095771 1.265416 35 V -0.073612 1.652128 36 V -0.010924 1.631193 37 V -0.004081 1.001365 38 V 0.003076 1.414670 39 V 0.007495 1.440434 40 V 0.037050 1.144797 41 V 0.041002 1.288741 42 V 0.061769 1.179939 43 V 0.078159 1.044500 44 V 0.083373 1.832404 45 V 0.146068 1.626684 46 V 0.152575 1.650106 47 V 0.165071 1.663443 48 V 0.190553 1.693916 49 V 0.314099 1.697524 50 V 0.344569 2.253875 51 V 0.359624 2.139460 52 V 0.362436 1.993919 53 V 0.375323 2.239356 54 V 0.391534 1.929128 55 V 0.402714 1.862756 56 V 0.428897 2.278945 57 V 0.437728 2.020216 58 V 0.443286 2.055794 59 V 0.448738 2.379209 60 V 0.467693 1.973140 61 V 0.472815 1.968014 62 V 0.507626 2.213164 63 V 0.525791 2.517502 64 V 0.565140 2.081830 65 V 0.566469 2.115132 66 V 0.571371 2.069391 67 V 0.590649 2.927457 68 V 0.612729 2.067024 69 V 0.613441 2.317450 70 V 0.615636 2.821365 71 V 0.637472 2.243362 72 V 0.640417 2.669553 73 V 0.676261 2.652672 74 V 0.687792 2.705883 75 V 0.730488 2.557064 76 V 0.751446 2.549193 77 V 0.775181 2.540775 78 V 0.797569 2.447087 79 V 0.814275 2.458018 80 V 0.819357 2.551222 81 V 0.844030 2.604170 82 V 0.857525 2.655096 83 V 0.915349 2.284937 84 V 0.966419 2.253002 85 V 0.985165 2.317121 86 V 1.018208 2.304177 87 V 1.027524 2.351330 88 V 1.089846 2.391903 89 V 1.149317 2.523220 90 V 1.152459 2.374311 91 V 1.252904 2.537727 92 V 1.272500 2.526468 93 V 1.292245 2.610396 94 V 1.303224 2.648119 95 V 1.306270 2.640437 96 V 1.350449 2.676753 97 V 1.418177 2.891936 98 V 1.583670 3.179614 99 V 1.590013 3.124052 100 V 1.633718 3.163128 101 V 1.656559 3.022936 102 V 1.668171 3.189785 103 V 1.695600 3.151529 104 V 1.747054 3.153639 105 V 1.766985 3.158044 106 V 1.768731 3.071063 107 V 1.802829 3.453991 108 V 1.842477 3.537127 109 V 1.883109 3.510570 110 V 1.940447 3.420678 111 V 1.949590 3.553940 112 V 1.972119 3.377845 113 V 1.991393 3.537372 114 V 2.052738 3.529134 115 V 2.087790 3.711674 116 V 2.104727 3.525446 117 V 2.118640 3.515500 118 V 2.138796 3.704269 119 V 2.174314 3.659194 120 V 2.197675 3.706797 121 V 2.224549 3.843656 122 V 2.240772 3.668134 123 V 2.413113 3.963339 124 V 2.413822 4.274447 125 V 2.446193 3.883748 126 V 2.547572 4.453579 127 V 2.589877 4.451082 128 V 2.595528 4.435462 129 V 2.601268 4.524101 130 V 2.716742 4.384357 131 V 2.871900 4.861678 132 V 3.163141 5.188435 133 V 3.561355 10.066228 134 V 3.892588 10.138083 135 V 3.947113 10.147726 136 V 3.958400 10.170556 137 V 4.103640 10.164011 138 V 4.164668 10.135578 139 V 4.245943 10.141351 140 V 4.516673 10.400791 Total kinetic energy from orbitals= 3.233186660969D+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: C7H10N(+1) Storage needed: 59930 in NPA, 79159 in NBO ( 104855800 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99939 -10.17278 2 C 1 S Val( 2S) 1.10906 -0.37840 3 C 1 S Ryd( 3S) 0.00018 1.18438 4 C 1 S Ryd( 4S) 0.00001 4.09438 5 C 1 px Val( 2p) 1.27098 -0.20614 6 C 1 px Ryd( 3p) 0.00257 0.55232 7 C 1 py Val( 2p) 1.04595 -0.18974 8 C 1 py Ryd( 3p) 0.00134 0.42136 9 C 1 pz Val( 2p) 1.26095 -0.20421 10 C 1 pz Ryd( 3p) 0.00033 0.51047 11 C 1 dxy Ryd( 3d) 0.00041 1.95752 12 C 1 dxz Ryd( 3d) 0.00076 1.92962 13 C 1 dyz Ryd( 3d) 0.00043 1.78458 14 C 1 dx2y2 Ryd( 3d) 0.00085 2.08772 15 C 1 dz2 Ryd( 3d) 0.00073 2.01480 16 C 2 S Cor( 1S) 1.99909 -10.21250 17 C 2 S Val( 2S) 0.91531 -0.31280 18 C 2 S Ryd( 3S) 0.00050 0.87897 19 C 2 S Ryd( 4S) 0.00004 4.09467 20 C 2 px Val( 2p) 1.06876 -0.18661 21 C 2 px Ryd( 3p) 0.00362 0.75632 22 C 2 py Val( 2p) 1.07203 -0.19265 23 C 2 py Ryd( 3p) 0.00513 1.02186 24 C 2 pz Val( 2p) 0.91201 -0.23675 25 C 2 pz Ryd( 3p) 0.00097 0.55115 26 C 2 dxy Ryd( 3d) 0.00091 2.28353 27 C 2 dxz Ryd( 3d) 0.00048 1.77498 28 C 2 dyz Ryd( 3d) 0.00071 1.74382 29 C 2 dx2y2 Ryd( 3d) 0.00066 2.24446 30 C 2 dz2 Ryd( 3d) 0.00034 2.14222 31 C 3 S Cor( 1S) 1.99905 -10.20582 32 C 3 S Val( 2S) 0.97475 -0.33030 33 C 3 S Ryd( 3S) 0.00066 0.97920 34 C 3 S Ryd( 4S) 0.00003 3.96292 35 C 3 px Val( 2p) 1.17693 -0.20177 36 C 3 px Ryd( 3p) 0.00510 0.86114 37 C 3 py Val( 2p) 1.06840 -0.18924 38 C 3 py Ryd( 3p) 0.00391 0.70166 39 C 3 pz Val( 2p) 0.96844 -0.24978 40 C 3 pz Ryd( 3p) 0.00031 0.48980 41 C 3 dxy Ryd( 3d) 0.00079 2.19668 42 C 3 dxz Ryd( 3d) 0.00036 1.69048 43 C 3 dyz Ryd( 3d) 0.00041 1.74176 44 C 3 dx2y2 Ryd( 3d) 0.00074 2.24230 45 C 3 dz2 Ryd( 3d) 0.00045 2.13387 46 C 4 S Cor( 1S) 1.99906 -10.22567 47 C 4 S Val( 2S) 0.97361 -0.35160 48 C 4 S Ryd( 3S) 0.00065 0.99415 49 C 4 S Ryd( 4S) 0.00003 3.91197 50 C 4 px Val( 2p) 1.14669 -0.22068 51 C 4 px Ryd( 3p) 0.00417 0.85319 52 C 4 py Val( 2p) 1.10940 -0.21681 53 C 4 py Ryd( 3p) 0.00440 0.65319 54 C 4 pz Val( 2p) 0.99852 -0.26990 55 C 4 pz Ryd( 3p) 0.00071 0.46997 56 C 4 dxy Ryd( 3d) 0.00091 2.18034 57 C 4 dxz Ryd( 3d) 0.00036 1.67172 58 C 4 dyz Ryd( 3d) 0.00052 1.72329 59 C 4 dx2y2 Ryd( 3d) 0.00051 2.21711 60 C 4 dz2 Ryd( 3d) 0.00047 2.12339 61 C 5 S Cor( 1S) 1.99886 -10.28901 62 C 5 S Val( 2S) 0.87650 -0.36225 63 C 5 S Ryd( 3S) 0.00084 0.81636 64 C 5 S Ryd( 4S) 0.00005 3.99253 65 C 5 px Val( 2p) 1.11108 -0.24694 66 C 5 px Ryd( 3p) 0.00450 0.67412 67 C 5 py Val( 2p) 0.76671 -0.23041 68 C 5 py Ryd( 3p) 0.00385 0.89893 69 C 5 pz Val( 2p) 1.16303 -0.30588 70 C 5 pz Ryd( 3p) 0.00274 0.48180 71 C 5 dxy Ryd( 3d) 0.00064 2.21648 72 C 5 dxz Ryd( 3d) 0.00078 1.71987 73 C 5 dyz Ryd( 3d) 0.00031 1.70770 74 C 5 dx2y2 Ryd( 3d) 0.00137 2.17323 75 C 5 dz2 Ryd( 3d) 0.00046 2.08789 76 C 6 S Cor( 1S) 1.99906 -10.22669 77 C 6 S Val( 2S) 0.97366 -0.35237 78 C 6 S Ryd( 3S) 0.00062 1.00136 79 C 6 S Ryd( 4S) 0.00003 3.89872 80 C 6 px Val( 2p) 1.14280 -0.22061 81 C 6 px Ryd( 3p) 0.00418 0.85473 82 C 6 py Val( 2p) 1.11085 -0.21804 83 C 6 py Ryd( 3p) 0.00422 0.65957 84 C 6 pz Val( 2p) 0.99454 -0.26991 85 C 6 pz Ryd( 3p) 0.00062 0.46519 86 C 6 dxy Ryd( 3d) 0.00091 2.18469 87 C 6 dxz Ryd( 3d) 0.00036 1.66978 88 C 6 dyz Ryd( 3d) 0.00052 1.72210 89 C 6 dx2y2 Ryd( 3d) 0.00051 2.21101 90 C 6 dz2 Ryd( 3d) 0.00047 2.11942 91 C 7 S Cor( 1S) 1.99906 -10.20503 92 C 7 S Val( 2S) 0.97504 -0.33003 93 C 7 S Ryd( 3S) 0.00062 1.00219 94 C 7 S Ryd( 4S) 0.00003 3.93802 95 C 7 px Val( 2p) 1.17556 -0.20079 96 C 7 px Ryd( 3p) 0.00515 0.86270 97 C 7 py Val( 2p) 1.06786 -0.18941 98 C 7 py Ryd( 3p) 0.00388 0.69838 99 C 7 pz Val( 2p) 0.97513 -0.24936 100 C 7 pz Ryd( 3p) 0.00043 0.48539 101 C 7 dxy Ryd( 3d) 0.00078 2.20029 102 C 7 dxz Ryd( 3d) 0.00036 1.68919 103 C 7 dyz Ryd( 3d) 0.00040 1.74201 104 C 7 dx2y2 Ryd( 3d) 0.00075 2.23590 105 C 7 dz2 Ryd( 3d) 0.00044 2.13329 106 H 8 S Val( 1S) 0.73042 -0.02966 107 H 8 S Ryd( 2S) 0.00073 0.44987 108 H 9 S Val( 1S) 0.74746 -0.06881 109 H 9 S Ryd( 2S) 0.00081 0.42275 110 N 10 S Cor( 1S) 1.99961 -14.52329 111 N 10 S Val( 2S) 1.41560 -0.90809 112 N 10 S Ryd( 3S) 0.00009 1.37076 113 N 10 S Ryd( 4S) 0.00001 3.42070 114 N 10 px Val( 2p) 1.50028 -0.53580 115 N 10 px Ryd( 3p) 0.00153 0.65913 116 N 10 py Val( 2p) 1.40391 -0.51344 117 N 10 py Ryd( 3p) 0.00114 0.50595 118 N 10 pz Val( 2p) 1.49692 -0.53397 119 N 10 pz Ryd( 3p) 0.00006 0.58690 120 N 10 dxy Ryd( 3d) 0.00071 1.76984 121 N 10 dxz Ryd( 3d) 0.00065 1.78628 122 N 10 dyz Ryd( 3d) 0.00119 1.60437 123 N 10 dx2y2 Ryd( 3d) 0.00060 2.00619 124 N 10 dz2 Ryd( 3d) 0.00061 1.89604 125 H 11 S Val( 1S) 0.50460 -0.12882 126 H 11 S Ryd( 2S) 0.00109 0.39950 127 H 12 S Val( 1S) 0.50300 -0.12517 128 H 12 S Ryd( 2S) 0.00105 0.38656 129 H 13 S Val( 1S) 0.50300 -0.12517 130 H 13 S Ryd( 2S) 0.00105 0.38656 131 H 14 S Val( 1S) 0.74412 -0.06536 132 H 14 S Ryd( 2S) 0.00082 0.41173 133 H 15 S Val( 1S) 0.73012 -0.03008 134 H 15 S Ryd( 2S) 0.00074 0.43923 135 H 16 S Val( 1S) 0.74779 -0.01721 136 H 16 S Ryd( 2S) 0.00066 0.55346 137 H 17 S Val( 1S) 0.73647 -0.01517 138 H 17 S Ryd( 2S) 0.00065 0.53865 139 H 18 S Val( 1S) 0.73647 -0.01517 140 H 18 S Ryd( 2S) 0.00065 0.53865 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 -0.69394 1.99939 4.68694 0.00761 6.69394 C 2 0.01948 1.99909 3.96810 0.01333 5.98052 C 3 -0.20034 1.99905 4.18852 0.01277 6.20034 C 4 -0.24003 1.99906 4.22822 0.01274 6.24003 C 5 0.06828 1.99886 3.91732 0.01554 5.93172 C 6 -0.23336 1.99906 4.22184 0.01245 6.23336 C 7 -0.20549 1.99906 4.19359 0.01284 6.20549 H 8 0.26886 0.00000 0.73042 0.00073 0.73114 H 9 0.25173 0.00000 0.74746 0.00081 0.74827 N 10 -0.82290 1.99961 5.81671 0.00658 7.82290 H 11 0.49431 0.00000 0.50460 0.00109 0.50569 H 12 0.49595 0.00000 0.50300 0.00105 0.50405 H 13 0.49595 0.00000 0.50300 0.00105 0.50405 H 14 0.25505 0.00000 0.74412 0.00082 0.74495 H 15 0.26914 0.00000 0.73012 0.00074 0.73086 H 16 0.25156 0.00000 0.74779 0.00066 0.74844 H 17 0.26287 0.00000 0.73647 0.00065 0.73713 H 18 0.26287 0.00000 0.73647 0.00065 0.73713 ======================================================================= * Total * 1.00000 15.99319 41.90469 0.10212 58.00000 Natural Population -------------------------------------------------------- Core 15.99319 ( 99.9574% of 16) Valence 41.90469 ( 99.7731% of 42) Natural Minimal Basis 57.89788 ( 99.8239% of 58) Natural Rydberg Basis 0.10212 ( 0.1761% of 58) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.11)2p( 3.58) C 2 [core]2S( 0.92)2p( 3.05)3p( 0.01) C 3 [core]2S( 0.97)2p( 3.21)3p( 0.01) C 4 [core]2S( 0.97)2p( 3.25)3p( 0.01) C 5 [core]2S( 0.88)2p( 3.04)3p( 0.01) C 6 [core]2S( 0.97)2p( 3.25)3p( 0.01) C 7 [core]2S( 0.98)2p( 3.22)3p( 0.01) H 8 1S( 0.73) H 9 1S( 0.75) N 10 [core]2S( 1.42)2p( 4.40) H 11 1S( 0.50) H 12 1S( 0.50) H 13 1S( 0.50) H 14 1S( 0.74) H 15 1S( 0.73) H 16 1S( 0.75) H 17 1S( 0.74) H 18 1S( 0.74) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 54.84863 3.15137 8 18 0 3 3 3 0.45 2(2) 1.90 54.84863 3.15137 8 18 0 3 3 3 0.45 3(1) 1.80 54.84863 3.15137 8 18 0 3 3 3 0.45 4(2) 1.80 54.84863 3.15137 8 18 0 3 3 3 0.45 5(1) 1.70 55.38796 2.61204 8 19 0 2 2 3 0.45 6(2) 1.70 55.38796 2.61204 8 19 0 2 2 3 0.45 7(1) 1.60 56.06727 1.93273 8 20 0 1 1 3 0.43 8(2) 1.60 56.17207 1.82793 8 20 0 1 1 3 0.41 9(3) 1.60 56.06727 1.93273 8 20 0 1 1 3 0.43 10(4) 1.60 56.17207 1.82793 8 20 0 1 1 3 0.41 11(1) 1.50 55.11430 2.88570 8 20 0 1 1 5 0.73 The hybrids on atom 10 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 10 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 10 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. 12(2) 1.50 55.46971 2.53029 8 19 0 2 1 5 0.73 The hybrids on atom 10 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. The hybrids on atom 10 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. The hybrids on atom 10 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.450 to 0.500 and the NBO search repeated. The hybrids on atom 10 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.500 to 0.550 and the NBO search repeated. The hybrids on atom 10 are linearly dependent. An eigenvalue ( 0.000001) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.550 to 0.600 and the NBO search repeated. 13(3) 1.50 55.46971 2.53029 8 19 0 2 1 5 0.73 14(1) 1.60 56.17207 1.82793 8 20 0 1 1 3 0.41 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 15.99320 ( 99.957% of 16) Valence Lewis 40.17887 ( 95.664% of 42) ================== ============================ Total Lewis 56.17207 ( 96.848% of 58) ----------------------------------------------------- Valence non-Lewis 1.75559 ( 3.027% of 58) Rydberg non-Lewis 0.07234 ( 0.125% of 58) ================== ============================ Total non-Lewis 1.82793 ( 3.152% of 58) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98356) BD ( 1) C 1 - C 2 ( 47.66%) 0.6903* C 1 s( 25.66%)p 2.90( 74.29%)d 0.00( 0.05%) 0.0003 0.5064 -0.0104 0.0001 0.0001 -0.0022 0.8619 0.0064 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0201 -0.0110 ( 52.34%) 0.7235* C 2 s( 31.81%)p 2.14( 68.16%)d 0.00( 0.03%) -0.0002 0.5639 0.0059 -0.0013 -0.0001 -0.0008 -0.8255 0.0134 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0141 -0.0100 2. (1.99051) BD ( 1) C 1 - H 16 ( 62.53%) 0.7908* C 1 s( 24.95%)p 3.01( 74.99%)d 0.00( 0.06%) 0.0001 -0.4995 -0.0020 0.0001 0.8147 -0.0118 0.2930 0.0170 -0.0000 -0.0000 -0.0113 -0.0000 0.0000 -0.0177 0.0119 ( 37.47%) 0.6121* H 16 s(100.00%) -1.0000 -0.0001 3. (1.97800) BD ( 1) C 1 - H 17 ( 62.93%) 0.7933* C 1 s( 24.68%)p 3.05( 75.26%)d 0.00( 0.06%) -0.0000 0.4968 0.0028 0.0001 0.4095 -0.0071 -0.2915 -0.0165 -0.7068 0.0033 -0.0058 -0.0173 0.0088 0.0038 0.0130 ( 37.07%) 0.6088* H 17 s(100.00%) 1.0000 0.0004 4. (1.97800) BD ( 1) C 1 - H 18 ( 62.93%) 0.7933* C 1 s( 24.68%)p 3.05( 75.26%)d 0.00( 0.06%) -0.0000 0.4968 0.0028 0.0001 0.4095 -0.0071 -0.2915 -0.0165 0.7068 -0.0033 -0.0058 0.0173 -0.0088 0.0038 0.0130 ( 37.07%) 0.6088* H 18 s(100.00%) 1.0000 0.0004 5. (1.98049) BD ( 1) C 2 - C 3 ( 50.35%) 0.7096* C 2 s( 34.02%)p 1.94( 65.94%)d 0.00( 0.04%) -0.0001 0.5832 -0.0040 0.0007 0.7075 0.0153 0.3981 -0.0133 0.0000 0.0000 0.0160 0.0000 0.0000 0.0074 -0.0112 ( 49.65%) 0.7046* C 3 s( 34.97%)p 1.86( 64.98%)d 0.00( 0.04%) 0.0000 0.5914 -0.0044 0.0019 -0.6929 0.0056 -0.4112 -0.0256 0.0000 0.0000 0.0133 0.0000 0.0000 0.0104 -0.0118 6. (1.98052) BD ( 1) C 2 - C 7 ( 50.37%) 0.7097* C 2 s( 34.14%)p 1.93( 65.82%)d 0.00( 0.04%) -0.0001 0.5843 -0.0028 0.0007 -0.7060 -0.0157 0.3991 -0.0135 0.0000 0.0000 -0.0160 0.0000 0.0000 0.0071 -0.0108 ( 49.63%) 0.7045* C 7 s( 35.02%)p 1.85( 64.94%)d 0.00( 0.04%) -0.0000 0.5918 -0.0044 0.0019 0.6932 -0.0053 -0.4099 -0.0271 0.0000 0.0000 -0.0131 0.0000 0.0000 0.0106 -0.0117 7. (1.97477) BD ( 1) C 3 - C 4 ( 48.82%) 0.6987* C 3 s( 33.79%)p 1.96( 66.17%)d 0.00( 0.04%) 0.0000 0.5811 -0.0129 -0.0002 0.0135 0.0338 0.8125 0.0144 0.0000 0.0000 -0.0027 0.0000 0.0000 -0.0173 -0.0114 ( 51.18%) 0.7154* C 4 s( 36.32%)p 1.75( 63.64%)d 0.00( 0.04%) -0.0002 0.6027 -0.0071 0.0010 0.0066 0.0316 -0.7970 -0.0097 0.0000 0.0000 0.0031 0.0000 0.0000 -0.0149 -0.0113 8. (1.66519) BD ( 2) C 3 - C 4 ( 48.90%) 0.6993* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0034 0.0000 -0.0112 0.0177 0.0000 0.0000 ( 51.10%) 0.7148* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0116 0.0000 -0.0099 -0.0154 0.0000 0.0000 9. (1.98138) BD ( 1) C 3 - H 15 ( 63.46%) 0.7966* C 3 s( 31.20%)p 2.20( 68.75%)d 0.00( 0.05%) -0.0004 0.5584 0.0128 -0.0013 0.7200 -0.0105 -0.4109 0.0107 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0100 -0.0124 ( 36.54%) 0.6045* H 15 s(100.00%) 1.0000 0.0016 10. (1.97981) BD ( 1) C 4 - C 5 ( 48.48%) 0.6963* C 4 s( 33.58%)p 1.98( 66.38%)d 0.00( 0.05%) 0.0000 0.5794 -0.0106 0.0002 -0.6901 0.0013 0.4321 0.0278 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0075 -0.0123 ( 51.52%) 0.7178* C 5 s( 38.35%)p 1.61( 61.62%)d 0.00( 0.04%) -0.0002 0.6192 0.0055 0.0008 0.7073 0.0060 -0.3402 0.0094 0.0000 0.0000 -0.0110 0.0000 0.0000 0.0113 -0.0102 11. (1.98169) BD ( 1) C 4 - H 14 ( 62.77%) 0.7923* C 4 s( 30.05%)p 2.33( 69.89%)d 0.00( 0.06%) -0.0002 0.5480 0.0137 -0.0010 0.7222 -0.0018 0.4206 -0.0219 0.0000 0.0000 0.0178 0.0000 0.0000 0.0083 -0.0129 ( 37.23%) 0.6102* H 14 s(100.00%) 1.0000 0.0014 12. (1.97998) BD ( 1) C 5 - C 6 ( 51.50%) 0.7177* C 5 s( 38.41%)p 1.60( 61.56%)d 0.00( 0.03%) -0.0002 0.6197 0.0056 0.0007 -0.7066 -0.0062 -0.3407 0.0099 0.0000 0.0000 0.0109 0.0000 0.0000 0.0111 -0.0099 ( 48.50%) 0.6964* C 6 s( 33.60%)p 1.97( 66.35%)d 0.00( 0.04%) -0.0000 0.5796 -0.0103 0.0002 0.6903 -0.0014 0.4316 0.0276 0.0000 0.0000 0.0155 0.0000 0.0000 0.0076 -0.0122 13. (1.99506) BD ( 1) C 5 - N 10 ( 33.95%) 0.5827* C 5 s( 23.18%)p 3.31( 76.67%)d 0.01( 0.14%) 0.0001 -0.4810 0.0222 0.0023 0.0001 0.0013 -0.8752 -0.0286 0.0000 0.0000 0.0001 0.0000 0.0000 0.0330 0.0187 ( 66.05%) 0.8127* N 10 s( 30.52%)p 2.28( 69.45%)d 0.00( 0.02%) -0.0001 -0.5525 -0.0035 -0.0015 -0.0013 0.0011 0.8333 -0.0102 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0136 0.0076 14. (1.97496) BD ( 1) C 6 - C 7 ( 51.23%) 0.7158* C 6 s( 36.36%)p 1.75( 63.60%)d 0.00( 0.04%) -0.0002 0.6030 -0.0065 0.0011 -0.0078 -0.0315 -0.7968 -0.0096 0.0000 0.0000 -0.0029 0.0000 0.0000 -0.0149 -0.0115 ( 48.77%) 0.6983* C 7 s( 33.68%)p 1.97( 66.28%)d 0.00( 0.05%) 0.0000 0.5802 -0.0127 -0.0004 -0.0141 -0.0338 0.8131 0.0154 0.0000 0.0000 0.0026 0.0000 0.0000 -0.0176 -0.0116 15. (1.65190) BD ( 2) C 6 - C 7 ( 50.72%) 0.7122* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0100 0.0000 0.0100 -0.0152 0.0000 0.0000 ( 49.28%) 0.7020* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0036 0.0000 0.0116 0.0172 0.0000 0.0000 16. (1.98085) BD ( 1) C 6 - H 9 ( 62.59%) 0.7911* C 6 s( 29.99%)p 2.33( 69.96%)d 0.00( 0.06%) 0.0003 -0.5475 -0.0132 0.0011 0.7220 -0.0016 -0.4216 0.0230 0.0000 0.0000 0.0181 0.0000 0.0000 -0.0084 0.0129 ( 37.41%) 0.6116* H 9 s(100.00%) -1.0000 -0.0014 17. (1.98142) BD ( 1) C 7 - H 8 ( 63.45%) 0.7966* C 7 s( 31.26%)p 2.20( 68.69%)d 0.00( 0.05%) 0.0004 -0.5590 -0.0127 0.0011 0.7196 -0.0106 0.4109 -0.0106 0.0000 0.0000 -0.0165 0.0000 0.0000 -0.0102 0.0122 ( 36.55%) 0.6046* H 8 s(100.00%) -1.0000 -0.0017 18. (1.99405) BD ( 1) N 10 - H 11 ( 74.93%) 0.8656* N 10 s( 23.37%)p 3.28( 76.58%)d 0.00( 0.05%) 0.0001 -0.4834 0.0007 0.0006 0.8147 -0.0074 -0.3193 -0.0145 0.0000 0.0000 0.0133 0.0000 0.0000 -0.0141 0.0109 ( 25.07%) 0.5007* H 11 s(100.00%) -1.0000 -0.0039 19. (1.99159) BD ( 1) N 10 - H 12 ( 75.10%) 0.8666* N 10 s( 23.02%)p 3.34( 76.92%)d 0.00( 0.05%) -0.0001 0.4798 -0.0017 -0.0004 0.4096 -0.0031 0.3188 0.0135 0.7069 0.0014 0.0067 0.0145 0.0119 0.0022 0.0106 ( 24.90%) 0.4990* H 12 s(100.00%) 1.0000 0.0047 20. (1.99159) BD ( 1) N 10 - H 13 ( 75.10%) 0.8666* N 10 s( 23.02%)p 3.34( 76.92%)d 0.00( 0.05%) -0.0001 0.4798 -0.0017 -0.0004 0.4096 -0.0031 0.3188 0.0135 -0.7069 -0.0014 0.0067 -0.0145 -0.0119 0.0022 0.0106 ( 24.90%) 0.4990* H 13 s(100.00%) 1.0000 0.0047 21. (1.99939) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 22. (1.99909) CR ( 1) C 2 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 23. (1.99906) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0003 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 24. (1.99906) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 25. (1.99886) CR ( 1) C 5 s(100.00%) 1.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 26. (1.99906) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 27. (1.99906) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 28. (1.99961) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (0.91228) LP*( 1) C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0022 0.0000 -0.0002 0.0171 0.0000 0.0000 30. (1.16356) LP ( 1) C 5 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0211 0.0000 -0.0004 -0.0041 0.0000 0.0000 31. (0.00248) RY*( 1) C 1 s( 0.00%)p 1.00( 93.07%)d 0.07( 6.93%) 0.0000 -0.0025 0.0034 0.0011 -0.0190 -0.9644 -0.0009 -0.0156 -0.0000 0.0000 -0.2624 -0.0000 0.0000 -0.0133 0.0162 32. (0.00057) RY*( 2) C 1 s( 0.00%)p 1.00( 53.58%)d 0.87( 46.42%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0151 0.7318 -0.0000 -0.1397 0.6668 -0.0000 0.0000 33. (0.00033) RY*( 3) C 1 s( 13.68%)p 6.28( 85.91%)d 0.03( 0.40%) -0.0000 -0.0195 0.3691 -0.0134 -0.0006 0.0101 0.0221 -0.9266 -0.0000 0.0000 0.0272 -0.0000 0.0000 -0.0468 0.0331 34. (0.00002) RY*( 4) C 1 s( 2.86%)p 0.12( 0.34%)d33.81( 96.80%) 35. (0.00001) RY*( 5) C 1 s( 86.31%)p 0.16( 13.69%)d 0.00( 0.00%) 36. (0.00000) RY*( 6) C 1 s( 0.01%)p 1.00( 6.87%)d13.55( 93.12%) 37. (0.00001) RY*( 7) C 1 s( 0.00%)p 1.00( 3.41%)d28.31( 96.59%) 38. (0.00001) RY*( 8) C 1 s( 0.00%)p 1.00( 43.08%)d 1.32( 56.92%) 39. (0.00001) RY*( 9) C 1 s( 97.13%)p 0.00( 0.01%)d 0.03( 2.86%) 40. (0.00000) RY*(10) C 1 s( 0.04%)p 6.17( 0.23%)d99.99( 99.73%) 41. (0.00518) RY*( 1) C 2 s( 3.23%)p28.03( 90.64%)d 1.89( 6.12%) -0.0000 -0.0073 0.1797 0.0007 0.0007 -0.0182 -0.0236 -0.9516 -0.0000 -0.0000 -0.0042 -0.0000 -0.0000 0.2465 0.0219 42. (0.00330) RY*( 2) C 2 s( 0.07%)p99.99( 96.12%)d54.87( 3.81%) 0.0000 0.0008 0.0262 0.0032 -0.0171 0.9802 -0.0006 -0.0124 0.0000 0.0000 -0.1950 0.0000 0.0000 0.0011 0.0085 43. (0.00131) RY*( 3) C 2 s( 0.00%)p 1.00( 71.19%)d 0.40( 28.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0110 0.8437 0.0000 0.0925 -0.5287 0.0000 0.0000 44. (0.00047) RY*( 4) C 2 s( 0.00%)p 1.00( 0.89%)d99.99( 99.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0941 0.0000 0.9953 0.0239 0.0000 0.0000 45. (0.00037) RY*( 5) C 2 s( 36.25%)p 0.11( 3.91%)d 1.65( 59.84%) 0.0000 0.0032 0.6009 0.0389 0.0215 -0.1670 0.0081 0.1031 -0.0000 -0.0000 -0.7623 -0.0000 -0.0000 -0.0742 0.1087 46. (0.00023) RY*( 6) C 2 s( 58.58%)p 0.04( 2.53%)d 0.66( 38.90%) -0.0000 0.0027 0.7639 0.0465 -0.0155 0.1026 0.0098 0.1200 0.0000 0.0000 0.6150 0.0000 0.0000 -0.0805 0.0649 47. (0.00010) RY*( 7) C 2 s( 0.00%)p 1.00( 27.95%)d 2.58( 72.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0133 0.5285 0.0000 0.0296 0.8483 0.0000 0.0000 48. (0.00006) RY*( 8) C 2 s( 21.82%)p 0.24( 5.23%)d 3.34( 72.95%) 49. (0.00004) RY*( 9) C 2 s( 52.58%)p 0.03( 1.66%)d 0.87( 45.76%) 50. (0.00001) RY*(10) C 2 s( 27.49%)p 0.00( 0.00%)d 2.64( 72.50%) 51. (0.00478) RY*( 1) C 3 s( 0.02%)p99.99( 93.14%)d99.99( 6.84%) -0.0000 0.0135 -0.0050 -0.0021 -0.0259 -0.8441 0.0193 0.4667 -0.0000 -0.0000 -0.2233 -0.0000 -0.0000 0.1349 -0.0184 52. (0.00266) RY*( 2) C 3 s( 0.13%)p99.99( 97.32%)d18.99( 2.55%) -0.0000 -0.0075 0.0298 0.0200 -0.0160 0.4867 -0.0258 0.8576 0.0000 0.0000 0.0426 0.0000 0.0000 0.1533 0.0116 53. (0.00051) RY*( 3) C 3 s( 0.00%)p 1.00( 12.76%)d 6.84( 87.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 0.3571 0.0000 0.4121 0.8382 0.0000 0.0000 54. (0.00031) RY*( 4) C 3 s( 93.29%)p 0.01( 0.61%)d 0.07( 6.10%) -0.0000 0.0025 0.9618 0.0882 -0.0093 -0.0104 0.0206 -0.0738 0.0000 0.0000 0.0148 0.0000 0.0000 0.2465 -0.0048 55. (0.00028) RY*( 5) C 3 s( 0.00%)p 1.00( 75.97%)d 0.32( 24.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.8716 0.0000 -0.4697 -0.1405 0.0000 0.0000 56. (0.00007) RY*( 6) C 3 s( 5.57%)p 0.33( 1.83%)d16.61( 92.59%) 57. (0.00004) RY*( 7) C 3 s( 54.34%)p 0.02( 0.84%)d 0.82( 44.81%) 58. (0.00002) RY*( 8) C 3 s( 7.06%)p 0.90( 6.34%)d12.27( 86.61%) 59. (0.00001) RY*( 9) C 3 s( 0.00%)p 1.00( 11.31%)d 7.84( 88.69%) 60. (0.00001) RY*(10) C 3 s( 39.62%)p 0.00( 0.02%)d 1.52( 60.36%) 61. (0.00416) RY*( 1) C 4 s( 0.05%)p99.99( 93.66%)d99.99( 6.29%) 0.0000 0.0111 0.0179 -0.0062 -0.0300 -0.7129 -0.0133 -0.6538 -0.0000 -0.0000 0.2185 -0.0000 -0.0000 0.1191 -0.0307 62. (0.00269) RY*( 2) C 4 s( 0.33%)p99.99( 96.87%)d 8.52( 2.81%) -0.0000 -0.0129 0.0534 0.0165 -0.0224 0.6531 0.0218 -0.7357 -0.0000 -0.0000 -0.1312 -0.0000 -0.0000 0.1039 0.0069 63. (0.00106) RY*( 3) C 4 s( 0.00%)p 1.00( 48.24%)d 1.07( 51.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0129 0.6944 0.0000 -0.4182 0.5854 0.0000 0.0000 64. (0.00034) RY*( 4) C 4 s( 0.00%)p 1.00( 43.19%)d 1.32( 56.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 -0.6572 0.0000 -0.0375 0.7528 0.0000 0.0000 65. (0.00028) RY*( 5) C 4 s( 98.04%)p 0.01( 0.50%)d 0.01( 1.46%) 0.0000 0.0026 0.9854 0.0967 -0.0170 0.0049 -0.0081 0.0678 0.0000 0.0000 0.1057 0.0000 0.0000 0.0587 0.0004 66. (0.00008) RY*( 6) C 4 s( 4.80%)p 0.75( 3.60%)d19.08( 91.60%) 67. (0.00003) RY*( 7) C 4 s( 57.49%)p 0.01( 0.49%)d 0.73( 42.02%) 68. (0.00002) RY*( 8) C 4 s( 1.73%)p 2.86( 4.95%)d53.88( 93.32%) 69. (0.00000) RY*( 9) C 4 s( 0.00%)p 1.00( 8.60%)d10.63( 91.40%) 70. (0.00001) RY*(10) C 4 s( 37.61%)p 0.00( 0.03%)d 1.66( 62.37%) 71. (0.00469) RY*( 1) C 5 s( 0.16%)p99.99( 94.42%)d33.71( 5.42%) 0.0000 0.0006 0.0401 0.0020 -0.0048 0.9714 0.0019 0.0231 0.0000 0.0000 0.2325 0.0000 0.0000 0.0065 0.0113 72. (0.00355) RY*( 2) C 5 s( 8.64%)p 9.12( 78.79%)d 1.46( 12.58%) -0.0000 -0.0199 0.2914 -0.0328 0.0005 -0.0346 0.0036 0.8869 0.0000 0.0000 -0.0057 0.0000 0.0000 0.3509 0.0508 73. (0.00236) RY*( 3) C 5 s( 0.00%)p 1.00( 93.98%)d 0.06( 6.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0214 0.9692 0.0000 0.0319 0.2433 0.0000 0.0000 74. (0.00078) RY*( 4) C 5 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0384 0.0000 0.9990 0.0218 0.0000 0.0000 75. (0.00034) RY*( 5) C 5 s( 43.78%)p 0.46( 20.15%)d 0.82( 36.07%) -0.0000 0.0209 0.6604 -0.0350 0.0013 -0.0403 0.0455 -0.4447 0.0000 0.0000 0.0707 0.0000 0.0000 0.5310 0.2717 76. (0.00018) RY*( 6) C 5 s( 36.32%)p 0.05( 1.76%)d 1.70( 61.91%) 0.0000 -0.0019 0.6021 0.0267 0.0062 -0.1005 -0.0140 0.0854 0.0000 0.0000 0.3287 0.0000 0.0000 -0.7146 -0.0218 77. (0.00016) RY*( 7) C 5 s( 0.00%)p 1.00( 5.88%)d16.02( 94.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.2424 0.0000 -0.0305 0.9697 0.0000 0.0000 78. (0.00014) RY*( 8) C 5 s( 7.81%)p 0.56( 4.37%)d11.25( 87.83%) 0.0000 0.0009 0.2793 0.0087 -0.0159 0.2083 -0.0011 -0.0045 -0.0000 -0.0000 -0.9124 -0.0000 -0.0000 -0.2140 0.0015 79. (0.00005) RY*( 9) C 5 s( 84.26%)p 0.00( 0.18%)d 0.18( 15.56%) 80. (0.00001) RY*(10) C 5 s( 19.09%)p 0.03( 0.49%)d 4.21( 80.42%) 81. (0.00407) RY*( 1) C 6 s( 0.03%)p99.99( 93.17%)d99.99( 6.81%) -0.0000 0.0118 0.0028 -0.0106 0.0283 0.7636 -0.0152 -0.5895 0.0000 0.0000 -0.2351 0.0000 0.0000 0.1087 -0.0309 82. (0.00255) RY*( 2) C 6 s( 0.43%)p99.99( 97.34%)d 5.24( 2.24%) -0.0000 -0.0126 0.0624 0.0146 0.0258 -0.5933 0.0202 -0.7876 -0.0000 -0.0000 0.0998 -0.0000 -0.0000 0.1113 0.0041 83. (0.00095) RY*( 3) C 6 s( 0.00%)p 1.00( 38.26%)d 1.61( 61.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.6184 0.0000 0.4384 0.6521 0.0000 0.0000 84. (0.00038) RY*( 4) C 6 s( 0.00%)p 1.00( 53.09%)d 0.88( 46.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0030 -0.7286 0.0000 0.0090 0.6848 0.0000 0.0000 85. (0.00027) RY*( 5) C 6 s( 97.97%)p 0.00( 0.47%)d 0.02( 1.56%) -0.0000 0.0025 0.9842 0.1054 0.0168 0.0057 -0.0073 0.0655 0.0000 0.0000 -0.1203 0.0000 0.0000 0.0339 -0.0019 86. (0.00007) RY*( 6) C 6 s( 5.53%)p 0.56( 3.09%)d16.51( 91.38%) 87. (0.00003) RY*( 7) C 6 s( 52.63%)p 0.01( 0.32%)d 0.89( 47.05%) 88. (0.00002) RY*( 8) C 6 s( 2.45%)p 2.33( 5.71%)d37.52( 91.85%) 89. (0.00000) RY*( 9) C 6 s( 0.00%)p 1.00( 8.69%)d10.51( 91.31%) 90. (0.00001) RY*(10) C 6 s( 41.01%)p 0.00( 0.00%)d 1.44( 58.98%) 91. (0.00478) RY*( 1) C 7 s( 0.07%)p99.99( 93.11%)d92.85( 6.82%) 0.0000 -0.0138 0.0222 0.0072 -0.0253 -0.8639 -0.0198 -0.4285 -0.0000 -0.0000 -0.2277 -0.0000 -0.0000 -0.1264 0.0180 92. (0.00256) RY*( 2) C 7 s( 0.03%)p99.99( 97.87%)d74.15( 2.10%) 0.0000 0.0066 0.0138 -0.0070 -0.0178 0.4515 0.0273 -0.8797 -0.0000 -0.0000 0.0216 -0.0000 -0.0000 -0.1429 -0.0090 93. (0.00058) RY*( 3) C 7 s( 0.00%)p 1.00( 35.35%)d 1.83( 64.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 0.5945 0.0000 -0.3131 0.7406 0.0000 0.0000 94. (0.00030) RY*( 4) C 7 s( 0.00%)p 1.00( 57.88%)d 0.73( 42.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0035 -0.7608 0.0000 -0.5173 0.3920 0.0000 0.0000 95. (0.00028) RY*( 5) C 7 s( 86.90%)p 0.00( 0.30%)d 0.15( 12.80%) -0.0000 0.0020 0.9279 0.0898 0.0099 -0.0092 0.0217 -0.0481 0.0000 0.0000 0.0181 0.0000 0.0000 0.3572 0.0095 96. (0.00007) RY*( 6) C 7 s( 9.23%)p 0.19( 1.73%)d 9.65( 89.04%) 97. (0.00004) RY*( 7) C 7 s( 51.21%)p 0.01( 0.65%)d 0.94( 48.13%) 98. (0.00001) RY*( 8) C 7 s( 9.33%)p 0.69( 6.42%)d 9.03( 84.25%) 99. (0.00001) RY*( 9) C 7 s( 0.00%)p 1.00( 6.81%)d13.67( 93.19%) 100. (0.00001) RY*(10) C 7 s( 43.26%)p 0.00( 0.02%)d 1.31( 56.72%) 101. (0.00073) RY*( 1) H 8 s(100.00%) -0.0017 1.0000 102. (0.00082) RY*( 1) H 9 s(100.00%) -0.0014 1.0000 103. (0.00175) RY*( 1) N 10 s( 0.01%)p 1.00( 81.85%)d 0.22( 18.14%) 0.0000 -0.0001 0.0066 -0.0046 -0.0154 -0.9046 0.0012 0.0028 0.0000 0.0000 0.4245 0.0000 0.0000 -0.0173 0.0295 104. (0.00085) RY*( 2) N 10 s( 0.00%)p 1.00( 1.23%)d80.06( 98.77%) 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0190 -0.1094 -0.0000 0.1293 0.9854 -0.0000 -0.0000 105. (0.00019) RY*( 3) N 10 s( 24.63%)p 2.92( 71.89%)d 0.14( 3.48%) -0.0000 -0.0219 0.4899 -0.0762 -0.0007 -0.0065 -0.0049 0.8479 0.0000 0.0000 -0.0369 0.0000 0.0000 0.0687 0.1694 106. (0.00005) RY*( 4) N 10 s( 0.00%)p 1.00( 75.89%)d 0.32( 24.11%) 107. (0.00003) RY*( 5) N 10 s( 9.27%)p 0.02( 0.15%)d 9.77( 90.58%) 108. (0.00002) RY*( 6) N 10 s( 59.01%)p 0.47( 27.46%)d 0.23( 13.52%) 109. (0.00001) RY*( 7) N 10 s( 0.00%)p 1.00( 22.95%)d 3.36( 77.05%) 110. (0.00001) RY*( 8) N 10 s( 0.79%)p22.98( 18.05%)d99.99( 81.17%) 111. (0.00000) RY*( 9) N 10 s( 90.68%)p 0.00( 0.15%)d 0.10( 9.17%) 112. (0.00001) RY*(10) N 10 s( 15.68%)p 0.03( 0.49%)d 5.35( 83.83%) 113. (0.00110) RY*( 1) H 11 s(100.00%) -0.0039 1.0000 114. (0.00106) RY*( 1) H 12 s(100.00%) -0.0047 1.0000 115. (0.00106) RY*( 1) H 13 s(100.00%) -0.0047 1.0000 116. (0.00083) RY*( 1) H 14 s(100.00%) -0.0014 1.0000 117. (0.00074) RY*( 1) H 15 s(100.00%) -0.0016 1.0000 118. (0.00066) RY*( 1) H 16 s(100.00%) -0.0001 1.0000 119. (0.00065) RY*( 1) H 17 s(100.00%) -0.0004 1.0000 120. (0.00065) RY*( 1) H 18 s(100.00%) -0.0004 1.0000 121. (0.01234) BD*( 1) C 1 - C 2 ( 52.34%) 0.7235* C 1 s( 25.66%)p 2.90( 74.29%)d 0.00( 0.05%) 0.0003 0.5064 -0.0104 0.0001 0.0001 -0.0022 0.8619 0.0064 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0201 -0.0110 ( 47.66%) -0.6903* C 2 s( 31.81%)p 2.14( 68.16%)d 0.00( 0.03%) -0.0002 0.5639 0.0059 -0.0013 -0.0001 -0.0008 -0.8255 0.0134 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0141 -0.0100 122. (0.00307) BD*( 1) C 1 - H 16 ( 37.47%) 0.6121* C 1 s( 24.95%)p 3.01( 74.99%)d 0.00( 0.06%) -0.0001 0.4995 0.0020 -0.0001 -0.8147 0.0118 -0.2930 -0.0170 0.0000 0.0000 0.0113 0.0000 -0.0000 0.0177 -0.0119 ( 62.53%) -0.7908* H 16 s(100.00%) 1.0000 0.0001 123. (0.00524) BD*( 1) C 1 - H 17 ( 37.07%) 0.6088* C 1 s( 24.68%)p 3.05( 75.26%)d 0.00( 0.06%) 0.0000 -0.4968 -0.0028 -0.0001 -0.4095 0.0071 0.2915 0.0165 0.7068 -0.0033 0.0058 0.0173 -0.0088 -0.0038 -0.0130 ( 62.93%) -0.7933* H 17 s(100.00%) -1.0000 -0.0004 124. (0.00524) BD*( 1) C 1 - H 18 ( 37.07%) 0.6088* C 1 s( 24.68%)p 3.05( 75.26%)d 0.00( 0.06%) 0.0000 -0.4968 -0.0028 -0.0001 -0.4095 0.0071 0.2915 0.0165 -0.7068 0.0033 0.0058 -0.0173 0.0088 -0.0038 -0.0130 ( 62.93%) -0.7933* H 18 s(100.00%) -1.0000 -0.0004 125. (0.01983) BD*( 1) C 2 - C 3 ( 49.65%) 0.7046* C 2 s( 34.02%)p 1.94( 65.94%)d 0.00( 0.04%) 0.0001 -0.5832 0.0040 -0.0007 -0.7075 -0.0153 -0.3981 0.0133 -0.0000 -0.0000 -0.0160 -0.0000 -0.0000 -0.0074 0.0112 ( 50.35%) -0.7096* C 3 s( 34.97%)p 1.86( 64.98%)d 0.00( 0.04%) -0.0000 -0.5914 0.0044 -0.0019 0.6929 -0.0056 0.4112 0.0256 -0.0000 -0.0000 -0.0133 -0.0000 -0.0000 -0.0104 0.0118 126. (0.01895) BD*( 1) C 2 - C 7 ( 49.63%) 0.7045* C 2 s( 34.14%)p 1.93( 65.82%)d 0.00( 0.04%) 0.0001 -0.5843 0.0028 -0.0007 0.7060 0.0157 -0.3991 0.0135 -0.0000 -0.0000 0.0160 -0.0000 -0.0000 -0.0071 0.0108 ( 50.37%) -0.7097* C 7 s( 35.02%)p 1.85( 64.94%)d 0.00( 0.04%) 0.0000 -0.5918 0.0044 -0.0019 -0.6932 0.0053 0.4099 0.0271 -0.0000 -0.0000 0.0131 -0.0000 -0.0000 -0.0106 0.0117 127. (0.01110) BD*( 1) C 3 - C 4 ( 51.18%) 0.7154* C 3 s( 33.79%)p 1.96( 66.17%)d 0.00( 0.04%) 0.0000 0.5811 -0.0129 -0.0002 0.0135 0.0338 0.8125 0.0144 0.0000 0.0000 -0.0027 0.0000 0.0000 -0.0173 -0.0114 ( 48.82%) -0.6987* C 4 s( 36.32%)p 1.75( 63.64%)d 0.00( 0.04%) -0.0002 0.6027 -0.0071 0.0010 0.0066 0.0316 -0.7970 -0.0097 0.0000 0.0000 0.0031 0.0000 0.0000 -0.0149 -0.0113 128. (0.30223) BD*( 2) C 3 - C 4 ( 51.10%) 0.7148* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0034 0.0000 -0.0112 0.0177 0.0000 0.0000 ( 48.90%) -0.6993* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0116 0.0000 -0.0099 -0.0154 0.0000 0.0000 129. (0.00960) BD*( 1) C 3 - H 15 ( 36.54%) 0.6045* C 3 s( 31.20%)p 2.20( 68.75%)d 0.00( 0.05%) 0.0004 -0.5584 -0.0128 0.0013 -0.7200 0.0105 0.4109 -0.0107 -0.0000 -0.0000 0.0165 -0.0000 -0.0000 -0.0100 0.0124 ( 63.46%) -0.7966* H 15 s(100.00%) -1.0000 -0.0016 130. (0.01946) BD*( 1) C 4 - C 5 ( 51.52%) 0.7178* C 4 s( 33.58%)p 1.98( 66.38%)d 0.00( 0.05%) 0.0000 0.5794 -0.0106 0.0002 -0.6901 0.0013 0.4321 0.0278 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0075 -0.0123 ( 48.48%) -0.6963* C 5 s( 38.35%)p 1.61( 61.62%)d 0.00( 0.04%) -0.0002 0.6192 0.0055 0.0008 0.7073 0.0060 -0.3402 0.0094 0.0000 0.0000 -0.0110 0.0000 0.0000 0.0113 -0.0102 131. (0.01006) BD*( 1) C 4 - H 14 ( 37.23%) 0.6102* C 4 s( 30.05%)p 2.33( 69.89%)d 0.00( 0.06%) 0.0002 -0.5480 -0.0137 0.0010 -0.7222 0.0018 -0.4206 0.0219 -0.0000 -0.0000 -0.0178 -0.0000 -0.0000 -0.0083 0.0129 ( 62.77%) -0.7923* H 14 s(100.00%) -1.0000 -0.0014 132. (0.01921) BD*( 1) C 5 - C 6 ( 48.50%) 0.6964* C 5 s( 38.41%)p 1.60( 61.56%)d 0.00( 0.03%) 0.0002 -0.6197 -0.0056 -0.0007 0.7066 0.0062 0.3407 -0.0099 -0.0000 -0.0000 -0.0109 -0.0000 -0.0000 -0.0111 0.0099 ( 51.50%) -0.7177* C 6 s( 33.60%)p 1.97( 66.35%)d 0.00( 0.04%) 0.0000 -0.5796 0.0103 -0.0002 -0.6903 0.0014 -0.4316 -0.0276 -0.0000 -0.0000 -0.0155 -0.0000 -0.0000 -0.0076 0.0122 133. (0.03184) BD*( 1) C 5 - N 10 ( 66.05%) 0.8127* C 5 s( 23.18%)p 3.31( 76.67%)d 0.01( 0.14%) 0.0001 -0.4810 0.0222 0.0023 0.0001 0.0013 -0.8752 -0.0286 0.0000 0.0000 0.0001 0.0000 0.0000 0.0330 0.0187 ( 33.95%) -0.5827* N 10 s( 30.52%)p 2.28( 69.45%)d 0.00( 0.02%) -0.0001 -0.5525 -0.0035 -0.0015 -0.0013 0.0011 0.8333 -0.0102 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0136 0.0076 134. (0.01156) BD*( 1) C 6 - C 7 ( 48.77%) 0.6983* C 6 s( 36.36%)p 1.75( 63.60%)d 0.00( 0.04%) 0.0002 -0.6030 0.0065 -0.0011 0.0078 0.0315 0.7968 0.0096 -0.0000 -0.0000 0.0029 -0.0000 -0.0000 0.0149 0.0115 ( 51.23%) -0.7158* C 7 s( 33.68%)p 1.97( 66.28%)d 0.00( 0.05%) -0.0000 -0.5802 0.0127 0.0004 0.0141 0.0338 -0.8131 -0.0154 -0.0000 -0.0000 -0.0026 -0.0000 -0.0000 0.0176 0.0116 135. (0.31824) BD*( 2) C 6 - C 7 ( 49.28%) 0.7020* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0100 -0.0000 -0.0100 0.0152 -0.0000 -0.0000 ( 50.72%) -0.7122* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 0.0036 -0.0000 -0.0116 -0.0172 -0.0000 -0.0000 136. (0.01028) BD*( 1) C 6 - H 9 ( 37.41%) 0.6116* C 6 s( 29.99%)p 2.33( 69.96%)d 0.00( 0.06%) -0.0003 0.5475 0.0132 -0.0011 -0.7220 0.0016 0.4216 -0.0230 -0.0000 -0.0000 -0.0181 -0.0000 -0.0000 0.0084 -0.0129 ( 62.59%) -0.7911* H 9 s(100.00%) 1.0000 0.0014 137. (0.00981) BD*( 1) C 7 - H 8 ( 36.55%) 0.6046* C 7 s( 31.26%)p 2.20( 68.69%)d 0.00( 0.05%) -0.0004 0.5590 0.0127 -0.0011 -0.7196 0.0106 -0.4109 0.0106 -0.0000 -0.0000 0.0165 -0.0000 -0.0000 0.0102 -0.0122 ( 63.45%) -0.7966* H 8 s(100.00%) 1.0000 0.0017 138. (0.00634) BD*( 1) N 10 - H 11 ( 25.07%) 0.5007* N 10 s( 23.37%)p 3.28( 76.58%)d 0.00( 0.05%) -0.0001 0.4834 -0.0007 -0.0006 -0.8147 0.0074 0.3193 0.0145 -0.0000 -0.0000 -0.0133 -0.0000 -0.0000 0.0141 -0.0109 ( 74.93%) -0.8656* H 11 s(100.00%) 1.0000 0.0039 139. (0.00947) BD*( 1) N 10 - H 12 ( 24.90%) 0.4990* N 10 s( 23.02%)p 3.34( 76.92%)d 0.00( 0.05%) 0.0001 -0.4798 0.0017 0.0004 -0.4096 0.0031 -0.3188 -0.0135 -0.7069 -0.0014 -0.0067 -0.0145 -0.0119 -0.0022 -0.0106 ( 75.10%) -0.8666* H 12 s(100.00%) -1.0000 -0.0047 140. (0.00947) BD*( 1) N 10 - H 13 ( 24.90%) 0.4990* N 10 s( 23.02%)p 3.34( 76.92%)d 0.00( 0.05%) 0.0001 -0.4798 0.0017 0.0004 -0.4096 0.0031 -0.3188 -0.0135 0.7069 0.0014 -0.0067 0.0145 0.0119 -0.0022 -0.0106 ( 75.10%) -0.8666* H 13 s(100.00%) -1.0000 -0.0047 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 ======================================================================================== 2. BD ( 1) C 1 - H 16 90.0 199.5 90.0 201.1 1.6 -- -- -- 3. BD ( 1) C 1 - H 17 144.7 324.7 144.2 322.6 1.4 -- -- -- 4. BD ( 1) C 1 - H 18 35.3 324.7 35.8 322.6 1.4 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 30.0 90.0 28.0 2.0 90.0 212.4 2.4 6. BD ( 1) C 2 - C 7 90.0 150.0 90.0 151.9 1.9 90.0 327.6 2.4 7. BD ( 1) C 3 - C 4 90.0 90.0 90.0 86.7 3.3 90.0 272.7 2.7 8. BD ( 2) C 3 - C 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - C 5 90.0 150.0 90.0 146.3 3.7 90.0 335.1 5.1 11. BD ( 1) C 4 - H 14 90.0 30.0 90.0 29.0 1.0 -- -- -- 12. BD ( 1) C 5 - C 6 90.0 210.0 90.0 204.9 5.1 90.0 33.7 3.7 14. BD ( 1) C 6 - C 7 90.0 270.0 90.0 267.2 2.8 90.0 93.3 3.3 15. BD ( 2) C 6 - C 7 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 16. BD ( 1) C 6 - H 9 90.0 150.0 90.0 151.0 1.0 -- -- -- 18. BD ( 1) N 10 - H 11 90.0 160.5 90.0 157.5 3.0 -- -- -- 19. BD ( 1) N 10 - H 12 35.3 35.3 36.5 39.3 2.7 -- -- -- 20. BD ( 1) N 10 - H 13 144.7 35.3 143.5 39.3 2.7 -- -- -- 29. LP*( 1) C 2 -- -- 0.0 0.0 -- -- -- -- 30. LP ( 1) C 5 -- -- 0.0 0.0 -- -- -- -- 128. BD*( 2) C 3 - C 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 135. BD*( 2) C 6 - C 7 90.0 270.0 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 / 51. RY*( 1) C 3 1.15 1.84 0.041 1. BD ( 1) C 1 - C 2 / 91. RY*( 1) C 7 1.10 1.83 0.040 1. BD ( 1) C 1 - C 2 /125. BD*( 1) C 2 - C 3 1.33 1.13 0.035 1. BD ( 1) C 1 - C 2 /126. BD*( 1) C 2 - C 7 1.35 1.13 0.035 1. BD ( 1) C 1 - C 2 /127. BD*( 1) C 3 - C 4 2.51 1.11 0.047 1. BD ( 1) C 1 - C 2 /134. BD*( 1) C 6 - C 7 2.49 1.11 0.047 2. BD ( 1) C 1 - H 16 /125. BD*( 1) C 2 - C 3 3.84 1.02 0.056 3. BD ( 1) C 1 - H 17 / 29. LP*( 1) C 2 4.44 0.38 0.049 3. BD ( 1) C 1 - H 17 / 43. RY*( 3) C 2 0.65 1.51 0.028 3. BD ( 1) C 1 - H 17 /126. BD*( 1) C 2 - C 7 1.71 1.02 0.037 4. BD ( 1) C 1 - H 18 / 29. LP*( 1) C 2 4.44 0.38 0.049 4. BD ( 1) C 1 - H 18 / 43. RY*( 3) C 2 0.65 1.51 0.028 4. BD ( 1) C 1 - H 18 /126. BD*( 1) C 2 - C 7 1.71 1.02 0.037 5. BD ( 1) C 2 - C 3 / 31. RY*( 1) C 1 0.81 1.49 0.031 5. BD ( 1) C 2 - C 3 / 62. RY*( 2) C 4 1.66 1.42 0.044 5. BD ( 1) C 2 - C 3 / 92. RY*( 2) C 7 0.90 1.44 0.032 5. BD ( 1) C 2 - C 3 /121. BD*( 1) C 1 - C 2 1.04 1.08 0.030 5. BD ( 1) C 2 - C 3 /126. BD*( 1) C 2 - C 7 2.21 1.22 0.046 5. BD ( 1) C 2 - C 3 /127. BD*( 1) C 3 - C 4 1.79 1.21 0.042 5. BD ( 1) C 2 - C 3 /129. BD*( 1) C 3 - H 15 0.97 1.16 0.030 5. BD ( 1) C 2 - C 3 /131. BD*( 1) C 4 - H 14 2.08 1.13 0.043 5. BD ( 1) C 2 - C 3 /137. BD*( 1) C 7 - H 8 1.82 1.16 0.041 6. BD ( 1) C 2 - C 7 / 31. RY*( 1) C 1 0.60 1.49 0.027 6. BD ( 1) C 2 - C 7 / 51. RY*( 1) C 3 0.51 1.93 0.028 6. BD ( 1) C 2 - C 7 / 52. RY*( 2) C 3 0.75 1.44 0.029 6. BD ( 1) C 2 - C 7 / 81. RY*( 1) C 6 0.62 1.90 0.031 6. BD ( 1) C 2 - C 7 / 82. RY*( 2) C 6 1.50 1.42 0.041 6. BD ( 1) C 2 - C 7 /121. BD*( 1) C 1 - C 2 1.06 1.08 0.030 6. BD ( 1) C 2 - C 7 /125. BD*( 1) C 2 - C 3 2.27 1.22 0.047 6. BD ( 1) C 2 - C 7 /129. BD*( 1) C 3 - H 15 1.85 1.16 0.041 6. BD ( 1) C 2 - C 7 /134. BD*( 1) C 6 - C 7 1.83 1.21 0.042 6. BD ( 1) C 2 - C 7 /136. BD*( 1) C 6 - H 9 2.12 1.13 0.044 6. BD ( 1) C 2 - C 7 /137. BD*( 1) C 7 - H 8 1.01 1.16 0.031 7. BD ( 1) C 3 - C 4 / 41. RY*( 1) C 2 0.87 1.96 0.037 7. BD ( 1) C 3 - C 4 / 42. RY*( 2) C 2 1.68 1.66 0.047 7. BD ( 1) C 3 - C 4 / 71. RY*( 1) C 5 1.55 1.60 0.045 7. BD ( 1) C 3 - C 4 / 72. RY*( 2) C 5 0.51 1.97 0.028 7. BD ( 1) C 3 - C 4 /121. BD*( 1) C 1 - C 2 2.74 1.09 0.049 7. BD ( 1) C 3 - C 4 /125. BD*( 1) C 2 - C 3 1.93 1.23 0.043 7. BD ( 1) C 3 - C 4 /129. BD*( 1) C 3 - H 15 0.83 1.17 0.028 7. BD ( 1) C 3 - C 4 /130. BD*( 1) C 4 - C 5 2.51 1.19 0.049 7. BD ( 1) C 3 - C 4 /131. BD*( 1) C 4 - H 14 1.10 1.14 0.032 7. BD ( 1) C 3 - C 4 /133. BD*( 1) C 5 - N 10 5.20 0.89 0.061 8. BD ( 2) C 3 - C 4 / 29. LP*( 1) C 2 44.62 0.16 0.089 8. BD ( 2) C 3 - C 4 / 30. LP ( 1) C 5 65.30 0.09 0.087 9. BD ( 1) C 3 - H 15 / 41. RY*( 1) C 2 1.48 1.80 0.046 9. BD ( 1) C 3 - H 15 / 61. RY*( 1) C 4 0.90 1.73 0.035 9. BD ( 1) C 3 - H 15 /125. BD*( 1) C 2 - C 3 0.92 1.06 0.028 9. BD ( 1) C 3 - H 15 /126. BD*( 1) C 2 - C 7 3.82 1.06 0.057 9. BD ( 1) C 3 - H 15 /127. BD*( 1) C 3 - C 4 0.62 1.05 0.023 9. BD ( 1) C 3 - H 15 /130. BD*( 1) C 4 - C 5 3.68 1.02 0.055 10. BD ( 1) C 4 - C 5 / 51. RY*( 1) C 3 0.86 1.97 0.037 10. BD ( 1) C 4 - C 5 / 52. RY*( 2) C 3 1.39 1.48 0.041 10. BD ( 1) C 4 - C 5 / 81. RY*( 1) C 6 0.59 1.94 0.030 10. BD ( 1) C 4 - C 5 / 82. RY*( 2) C 6 0.76 1.46 0.030 10. BD ( 1) C 4 - C 5 /103. RY*( 1) N 10 0.71 1.72 0.031 10. BD ( 1) C 4 - C 5 /127. BD*( 1) C 3 - C 4 1.79 1.25 0.042 10. BD ( 1) C 4 - C 5 /129. BD*( 1) C 3 - H 15 1.56 1.20 0.039 10. BD ( 1) C 4 - C 5 /131. BD*( 1) C 4 - H 14 0.90 1.17 0.029 10. BD ( 1) C 4 - C 5 /132. BD*( 1) C 5 - C 6 3.43 1.22 0.058 10. BD ( 1) C 4 - C 5 /136. BD*( 1) C 6 - H 9 1.77 1.17 0.041 10. BD ( 1) C 4 - C 5 /138. BD*( 1) N 10 - H 11 0.93 0.99 0.027 11. BD ( 1) C 4 - H 14 / 51. RY*( 1) C 3 1.19 1.80 0.041 11. BD ( 1) C 4 - H 14 / 72. RY*( 2) C 5 1.26 1.83 0.043 11. BD ( 1) C 4 - H 14 /125. BD*( 1) C 2 - C 3 2.97 1.09 0.051 11. BD ( 1) C 4 - H 14 /127. BD*( 1) C 3 - C 4 0.80 1.07 0.026 11. BD ( 1) C 4 - H 14 /132. BD*( 1) C 5 - C 6 3.92 1.05 0.057 11. BD ( 1) C 4 - H 14 /133. BD*( 1) C 5 - N 10 0.53 0.75 0.018 12. BD ( 1) C 5 - C 6 / 61. RY*( 1) C 4 0.68 1.93 0.033 12. BD ( 1) C 5 - C 6 / 62. RY*( 2) C 4 0.58 1.46 0.026 12. BD ( 1) C 5 - C 6 / 91. RY*( 1) C 7 0.96 1.96 0.039 12. BD ( 1) C 5 - C 6 / 92. RY*( 2) C 7 1.30 1.48 0.039 12. BD ( 1) C 5 - C 6 /130. BD*( 1) C 4 - C 5 3.51 1.22 0.058 12. BD ( 1) C 5 - C 6 /131. BD*( 1) C 4 - H 14 1.79 1.17 0.041 12. BD ( 1) C 5 - C 6 /134. BD*( 1) C 6 - C 7 1.85 1.25 0.043 12. BD ( 1) C 5 - C 6 /136. BD*( 1) C 6 - H 9 0.91 1.17 0.029 12. BD ( 1) C 5 - C 6 /137. BD*( 1) C 7 - H 8 1.58 1.20 0.039 12. BD ( 1) C 5 - C 6 /139. BD*( 1) N 10 - H 12 0.59 0.99 0.022 12. BD ( 1) C 5 - C 6 /140. BD*( 1) N 10 - H 13 0.59 0.99 0.022 13. BD ( 1) C 5 - N 10 / 61. RY*( 1) C 4 0.61 2.01 0.031 13. BD ( 1) C 5 - N 10 / 81. RY*( 1) C 6 0.57 2.03 0.030 13. BD ( 1) C 5 - N 10 /127. BD*( 1) C 3 - C 4 1.09 1.34 0.034 13. BD ( 1) C 5 - N 10 /134. BD*( 1) C 6 - C 7 1.06 1.34 0.034 14. BD ( 1) C 6 - C 7 / 41. RY*( 1) C 2 0.96 1.96 0.039 14. BD ( 1) C 6 - C 7 / 42. RY*( 2) C 2 1.72 1.66 0.048 14. BD ( 1) C 6 - C 7 / 71. RY*( 1) C 5 1.45 1.60 0.043 14. BD ( 1) C 6 - C 7 / 72. RY*( 2) C 5 0.61 1.97 0.031 14. BD ( 1) C 6 - C 7 /121. BD*( 1) C 1 - C 2 2.72 1.09 0.049 14. BD ( 1) C 6 - C 7 /126. BD*( 1) C 2 - C 7 1.90 1.23 0.043 14. BD ( 1) C 6 - C 7 /132. BD*( 1) C 5 - C 6 2.50 1.19 0.049 14. BD ( 1) C 6 - C 7 /133. BD*( 1) C 5 - N 10 5.19 0.89 0.061 14. BD ( 1) C 6 - C 7 /136. BD*( 1) C 6 - H 9 1.12 1.13 0.032 14. BD ( 1) C 6 - C 7 /137. BD*( 1) C 7 - H 8 0.83 1.17 0.028 15. BD ( 2) C 6 - C 7 / 29. LP*( 1) C 2 45.75 0.16 0.089 15. BD ( 2) C 6 - C 7 / 30. LP ( 1) C 5 66.10 0.09 0.087 15. BD ( 2) C 6 - C 7 / 94. RY*( 4) C 7 0.51 1.40 0.026 16. BD ( 1) C 6 - H 9 / 72. RY*( 2) C 5 1.21 1.83 0.042 16. BD ( 1) C 6 - H 9 / 91. RY*( 1) C 7 1.23 1.79 0.042 16. BD ( 1) C 6 - H 9 /126. BD*( 1) C 2 - C 7 2.96 1.09 0.051 16. BD ( 1) C 6 - H 9 /130. BD*( 1) C 4 - C 5 3.87 1.05 0.057 16. BD ( 1) C 6 - H 9 /133. BD*( 1) C 5 - N 10 0.52 0.75 0.018 16. BD ( 1) C 6 - H 9 /134. BD*( 1) C 6 - C 7 0.79 1.07 0.026 17. BD ( 1) C 7 - H 8 / 41. RY*( 1) C 2 1.47 1.79 0.046 17. BD ( 1) C 7 - H 8 / 81. RY*( 1) C 6 0.94 1.74 0.036 17. BD ( 1) C 7 - H 8 /125. BD*( 1) C 2 - C 3 3.78 1.06 0.057 17. BD ( 1) C 7 - H 8 /126. BD*( 1) C 2 - C 7 0.96 1.06 0.029 17. BD ( 1) C 7 - H 8 /132. BD*( 1) C 5 - C 6 3.69 1.02 0.055 17. BD ( 1) C 7 - H 8 /134. BD*( 1) C 6 - C 7 0.63 1.05 0.023 18. BD ( 1) N 10 - H 11 / 71. RY*( 1) C 5 1.50 1.66 0.044 18. BD ( 1) N 10 - H 11 /130. BD*( 1) C 4 - C 5 2.67 1.24 0.052 19. BD ( 1) N 10 - H 12 / 30. LP ( 1) C 5 2.20 0.57 0.049 19. BD ( 1) N 10 - H 12 / 73. RY*( 3) C 5 0.96 1.44 0.033 19. BD ( 1) N 10 - H 12 /132. BD*( 1) C 5 - C 6 1.16 1.24 0.034 20. BD ( 1) N 10 - H 13 / 30. LP ( 1) C 5 2.20 0.57 0.049 20. BD ( 1) N 10 - H 13 / 73. RY*( 3) C 5 0.96 1.44 0.033 20. BD ( 1) N 10 - H 13 /132. BD*( 1) C 5 - C 6 1.16 1.24 0.034 21. CR ( 1) C 1 / 41. RY*( 1) C 2 1.07 11.31 0.098 21. CR ( 1) C 1 /125. BD*( 1) C 2 - C 3 0.58 10.57 0.070 21. CR ( 1) C 1 /126. BD*( 1) C 2 - C 7 0.57 10.58 0.070 22. CR ( 1) C 2 / 33. RY*( 3) C 1 1.10 10.75 0.097 22. CR ( 1) C 2 / 52. RY*( 2) C 3 1.37 10.84 0.109 22. CR ( 1) C 2 / 92. RY*( 2) C 7 1.30 10.83 0.106 22. CR ( 1) C 2 /127. BD*( 1) C 3 - C 4 0.61 10.60 0.072 22. CR ( 1) C 2 /129. BD*( 1) C 3 - H 15 0.55 10.55 0.068 22. CR ( 1) C 2 /134. BD*( 1) C 6 - C 7 0.62 10.60 0.073 22. CR ( 1) C 2 /137. BD*( 1) C 7 - H 8 0.56 10.55 0.069 23. CR ( 1) C 3 / 41. RY*( 1) C 2 0.61 11.34 0.074 23. CR ( 1) C 3 / 42. RY*( 2) C 2 1.81 11.03 0.126 23. CR ( 1) C 3 / 62. RY*( 2) C 4 0.98 10.81 0.092 23. CR ( 1) C 3 /117. RY*( 1) H 15 0.51 10.64 0.066 23. CR ( 1) C 3 /121. BD*( 1) C 1 - C 2 0.69 10.47 0.076 23. CR ( 1) C 3 /126. BD*( 1) C 2 - C 7 0.79 10.61 0.082 23. CR ( 1) C 3 /130. BD*( 1) C 4 - C 5 0.78 10.57 0.081 23. CR ( 1) C 3 /131. BD*( 1) C 4 - H 14 0.61 10.52 0.072 24. CR ( 1) C 4 / 52. RY*( 2) C 3 1.41 10.85 0.110 24. CR ( 1) C 4 / 54. RY*( 4) C 3 0.55 11.21 0.070 24. CR ( 1) C 4 / 71. RY*( 1) C 5 1.57 11.00 0.117 24. CR ( 1) C 4 / 72. RY*( 2) C 5 0.69 11.37 0.079 24. CR ( 1) C 4 /125. BD*( 1) C 2 - C 3 0.62 10.63 0.073 24. CR ( 1) C 4 /129. BD*( 1) C 3 - H 15 0.52 10.57 0.066 24. CR ( 1) C 4 /132. BD*( 1) C 5 - C 6 0.87 10.59 0.086 24. CR ( 1) C 4 /133. BD*( 1) C 5 - N 10 0.98 10.29 0.090 25. CR ( 1) C 5 / 62. RY*( 2) C 4 1.65 10.89 0.120 25. CR ( 1) C 5 / 82. RY*( 2) C 6 1.63 10.88 0.119 25. CR ( 1) C 5 /130. BD*( 1) C 4 - C 5 0.63 10.65 0.073 25. CR ( 1) C 5 /131. BD*( 1) C 4 - H 14 0.58 10.60 0.070 25. CR ( 1) C 5 /132. BD*( 1) C 5 - C 6 0.62 10.65 0.073 25. CR ( 1) C 5 /133. BD*( 1) C 5 - N 10 1.32 10.35 0.105 25. CR ( 1) C 5 /136. BD*( 1) C 6 - H 9 0.59 10.60 0.070 26. CR ( 1) C 6 / 71. RY*( 1) C 5 1.77 11.00 0.125 26. CR ( 1) C 6 / 72. RY*( 2) C 5 0.55 11.37 0.070 26. CR ( 1) C 6 / 92. RY*( 2) C 7 1.56 10.85 0.116 26. CR ( 1) C 6 /126. BD*( 1) C 2 - C 7 0.61 10.63 0.072 26. CR ( 1) C 6 /130. BD*( 1) C 4 - C 5 0.87 10.59 0.086 26. CR ( 1) C 6 /133. BD*( 1) C 5 - N 10 0.99 10.29 0.091 26. CR ( 1) C 6 /137. BD*( 1) C 7 - H 8 0.53 10.57 0.067 27. CR ( 1) C 7 / 41. RY*( 1) C 2 0.52 11.34 0.069 27. CR ( 1) C 7 / 42. RY*( 2) C 2 1.95 11.03 0.131 27. CR ( 1) C 7 / 82. RY*( 2) C 6 1.09 10.80 0.097 27. CR ( 1) C 7 /101. RY*( 1) H 8 0.51 10.65 0.066 27. CR ( 1) C 7 /121. BD*( 1) C 1 - C 2 0.70 10.47 0.076 27. CR ( 1) C 7 /125. BD*( 1) C 2 - C 3 0.80 10.61 0.083 27. CR ( 1) C 7 /132. BD*( 1) C 5 - C 6 0.78 10.57 0.081 27. CR ( 1) C 7 /136. BD*( 1) C 6 - H 9 0.62 10.51 0.072 28. CR ( 1) N 10 / 72. RY*( 2) C 5 0.99 15.67 0.111 28. CR ( 1) N 10 / 75. RY*( 5) C 5 1.09 15.66 0.117 29. LP*( 1) C 2 / 32. RY*( 2) C 1 0.71 1.41 0.042 29. LP*( 1) C 2 / 47. RY*( 7) C 2 0.88 1.65 0.050 29. LP*( 1) C 2 / 55. RY*( 5) C 3 2.22 0.99 0.062 29. LP*( 1) C 2 / 94. RY*( 4) C 7 2.16 1.24 0.068 29. LP*( 1) C 2 /123. BD*( 1) C 1 - H 17 2.67 0.59 0.052 29. LP*( 1) C 2 /124. BD*( 1) C 1 - H 18 2.67 0.59 0.052 29. LP*( 1) C 2 /128. BD*( 2) C 3 - C 4 70.37 0.11 0.101 29. LP*( 1) C 2 /135. BD*( 2) C 6 - C 7 70.73 0.11 0.101 30. LP ( 1) C 5 / 63. RY*( 3) C 4 2.16 1.44 0.065 30. LP ( 1) C 5 / 73. RY*( 3) C 5 0.81 0.86 0.031 30. LP ( 1) C 5 / 83. RY*( 3) C 6 2.02 1.57 0.066 30. LP ( 1) C 5 /104. RY*( 2) N 10 1.07 1.97 0.054 30. LP ( 1) C 5 /128. BD*( 2) C 3 - C 4 50.31 0.18 0.100 30. LP ( 1) C 5 /135. BD*( 2) C 6 - C 7 51.29 0.18 0.100 30. LP ( 1) C 5 /139. BD*( 1) N 10 - H 12 2.77 0.44 0.041 30. LP ( 1) C 5 /140. BD*( 1) N 10 - H 13 2.77 0.44 0.041 128. BD*( 2) C 3 - C 4 / 53. RY*( 3) C 3 0.58 1.74 0.073 128. BD*( 2) C 3 - C 4 / 55. RY*( 5) C 3 0.85 0.88 0.063 128. BD*( 2) C 3 - C 4 / 64. RY*( 4) C 4 1.37 1.29 0.096 135. BD*( 2) C 6 - C 7 / 84. RY*( 4) C 6 1.62 1.16 0.097 135. BD*( 2) C 6 - C 7 / 93. RY*( 3) C 7 1.00 1.44 0.085 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H10N) 1. BD ( 1) C 1 - C 2 1.98356 -0.72616 127(v),134(v),126(g),125(g) 51(v),91(v) 2. BD ( 1) C 1 - H 16 1.99051 -0.61634 125(v) 3. BD ( 1) C 1 - H 17 1.97800 -0.61540 29(v),126(v),43(v) 4. BD ( 1) C 1 - H 18 1.97800 -0.61540 29(v),126(v),43(v) 5. BD ( 1) C 2 - C 3 1.98049 -0.82155 126(g),131(v),137(v),127(g) 62(v),121(g),129(g),92(v) 31(v) 6. BD ( 1) C 2 - C 7 1.98052 -0.82101 125(g),136(v),129(v),134(g) 82(v),121(g),137(g),52(v) 81(v),31(v),51(v) 7. BD ( 1) C 3 - C 4 1.97477 -0.82711 133(v),121(v),130(g),125(g) 42(v),71(v),131(g),41(v) 129(g),72(v) 8. BD ( 2) C 3 - C 4 1.66519 -0.39368 30(v),29(v) 9. BD ( 1) C 3 - H 15 1.98138 -0.66040 126(v),130(v),41(v),125(g) 61(v),127(g) 10. BD ( 1) C 4 - C 5 1.97981 -0.86076 132(g),127(g),136(v),129(v) 52(v),138(v),131(g),51(v) 82(v),103(v),81(v) 11. BD ( 1) C 4 - H 14 1.98169 -0.68457 132(v),125(v),72(v),51(v) 127(g),133(v) 12. BD ( 1) C 5 - C 6 1.97998 -0.86057 130(g),134(g),131(v),137(v) 92(v),91(v),136(g),61(v) 139(v),140(v),62(v) 13. BD ( 1) C 5 - N 10 1.99506 -0.94926 127(v),134(v),61(v),81(v) 14. BD ( 1) C 6 - C 7 1.97496 -0.82769 133(v),121(v),132(g),126(g) 42(v),71(v),136(g),41(v) 137(g),72(v) 15. BD ( 2) C 6 - C 7 1.65190 -0.39291 30(v),29(v),94(g) 16. BD ( 1) C 6 - H 9 1.98085 -0.68636 130(v),126(v),91(v),72(v) 134(g),133(v) 17. BD ( 1) C 7 - H 8 1.98142 -0.65991 125(v),132(v),41(v),126(g) 81(v),134(g) 18. BD ( 1) N 10 - H 11 1.99405 -0.88314 130(v),71(v) 19. BD ( 1) N 10 - H 12 1.99159 -0.88042 30(v),132(v),73(v) 20. BD ( 1) N 10 - H 13 1.99159 -0.88042 30(v),132(v),73(v) 21. CR ( 1) C 1 1.99939 -10.17264 41(v),125(v),126(v) 22. CR ( 1) C 2 1.99909 -10.21282 52(v),92(v),33(v),134(v) 127(v),137(v),129(v) 23. CR ( 1) C 3 1.99906 -10.20614 42(v),62(v),126(v),130(v) 121(v),131(v),41(v),117(v) 24. CR ( 1) C 4 1.99906 -10.22611 71(v),52(v),133(v),132(v) 72(v),125(v),54(v),129(v) 25. CR ( 1) C 5 1.99886 -10.28938 62(v),82(v),133(g),130(g) 132(g),136(v),131(v),134(v) 26. CR ( 1) C 6 1.99906 -10.22715 71(v),92(v),133(v),130(v) 126(v),72(v),137(v) 27. CR ( 1) C 7 1.99906 -10.20538 42(v),82(v),125(v),132(v) 121(v),136(v),41(v),101(v) 28. CR ( 1) N 10 1.99961 -14.52339 75(v),72(v) 29. LP*( 1) C 2 0.91228 -0.23659 128(v),135(v),123(v),124(v) 55(v),94(v),47(g),32(v) 30. LP ( 1) C 5 1.16356 -0.30766 135(v),128(v),139(v),140(v) 63(v),83(v),104(v),73(g) 31. RY*( 1) C 1 0.00248 0.66414 32. RY*( 2) C 1 0.00057 1.17651 33. RY*( 3) C 1 0.00033 0.53996 34. RY*( 4) C 1 0.00002 2.14453 35. RY*( 5) C 1 0.00001 1.06876 36. RY*( 6) C 1 0.00000 1.87635 37. RY*( 7) C 1 0.00001 1.83684 38. RY*( 8) C 1 0.00001 1.20682 39. RY*( 9) C 1 0.00001 4.03787 40. RY*( 10) C 1 0.00000 1.96814 41. RY*( 1) C 2 0.00518 1.13492 42. RY*( 2) C 2 0.00330 0.82827 43. RY*( 3) C 2 0.00131 0.89552 44. RY*( 4) C 2 0.00047 1.76415 45. RY*( 5) C 2 0.00037 1.67910 46. RY*( 6) C 2 0.00023 1.40161 47. RY*( 7) C 2 0.00010 1.41011 48. RY*( 8) C 2 0.00006 2.58830 49. RY*( 9) C 2 0.00004 3.14774 50. RY*( 10) C 2 0.00001 2.63547 51. RY*( 1) C 3 0.00478 1.11097 52. RY*( 2) C 3 0.00266 0.62281 53. RY*( 3) C 3 0.00051 1.61501 54. RY*( 4) C 3 0.00031 0.98717 55. RY*( 5) C 3 0.00028 0.75617 56. RY*( 6) C 3 0.00007 2.12730 57. RY*( 7) C 3 0.00004 3.26939 58. RY*( 8) C 3 0.00002 2.08689 59. RY*( 9) C 3 0.00001 1.55019 60. RY*( 10) C 3 0.00001 2.85739 61. RY*( 1) C 4 0.00416 1.06519 62. RY*( 2) C 4 0.00269 0.59911 63. RY*( 3) C 4 0.00106 1.13217 64. RY*( 4) C 4 0.00034 1.16596 65. RY*( 5) C 4 0.00028 0.92575 66. RY*( 6) C 4 0.00008 2.23831 67. RY*( 7) C 4 0.00003 3.21082 68. RY*( 8) C 4 0.00002 2.06443 69. RY*( 9) C 4 0.00000 1.56714 70. RY*( 10) C 4 0.00001 2.81412 71. RY*( 1) C 5 0.00469 0.77373 72. RY*( 2) C 5 0.00355 1.14233 73. RY*( 3) C 5 0.00236 0.55640 74. RY*( 4) C 5 0.00078 1.71810 75. RY*( 5) C 5 0.00034 1.13443 76. RY*( 6) C 5 0.00018 1.66707 77. RY*( 7) C 5 0.00016 1.63666 78. RY*( 8) C 5 0.00014 2.02479 79. RY*( 9) C 5 0.00005 3.72991 80. RY*( 10) C 5 0.00001 2.37409 81. RY*( 1) C 6 0.00407 1.07778 82. RY*( 2) C 6 0.00255 0.59538 83. RY*( 3) C 6 0.00095 1.26230 84. RY*( 4) C 6 0.00038 1.03396 85. RY*( 5) C 6 0.00027 0.92041 86. RY*( 6) C 6 0.00007 2.26094 87. RY*( 7) C 6 0.00003 3.14699 88. RY*( 8) C 6 0.00002 2.03952 89. RY*( 9) C 6 0.00000 1.56092 90. RY*( 10) C 6 0.00001 2.87296 91. RY*( 1) C 7 0.00478 1.10301 92. RY*( 2) C 7 0.00256 0.61817 93. RY*( 3) C 7 0.00058 1.31547 94. RY*( 4) C 7 0.00030 1.00779 95. RY*( 5) C 7 0.00028 1.08041 96. RY*( 6) C 7 0.00007 2.07668 97. RY*( 7) C 7 0.00004 3.21946 98. RY*( 8) C 7 0.00001 2.04038 99. RY*( 9) C 7 0.00001 1.59272 100. RY*( 10) C 7 0.00001 2.91649 101. RY*( 1) H 8 0.00073 0.44898 102. RY*( 1) H 9 0.00082 0.42201 103. RY*( 1) N 10 0.00175 0.86324 104. RY*( 2) N 10 0.00085 1.66346 105. RY*( 3) N 10 0.00019 0.78372 106. RY*( 4) N 10 0.00005 0.73934 107. RY*( 5) N 10 0.00003 2.11227 108. RY*( 6) N 10 0.00002 1.34869 109. RY*( 7) N 10 0.00001 1.57099 110. RY*( 8) N 10 0.00001 1.60240 111. RY*( 9) N 10 0.00000 3.16161 112. RY*( 10) N 10 0.00001 1.75291 113. RY*( 1) H 11 0.00110 0.39719 114. RY*( 1) H 12 0.00106 0.38374 115. RY*( 1) H 13 0.00106 0.38374 116. RY*( 1) H 14 0.00083 0.41101 117. RY*( 1) H 15 0.00074 0.43836 118. RY*( 1) H 16 0.00066 0.55339 119. RY*( 1) H 17 0.00065 0.53841 120. RY*( 1) H 18 0.00065 0.53841 121. BD*( 1) C 1 - C 2 0.01234 0.26073 122. BD*( 1) C 1 - H 16 0.00307 0.35020 123. BD*( 1) C 1 - H 17 0.00524 0.34990 124. BD*( 1) C 1 - H 18 0.00524 0.34990 125. BD*( 1) C 2 - C 3 0.01983 0.40044 126. BD*( 1) C 2 - C 7 0.01895 0.40317 127. BD*( 1) C 3 - C 4 0.01110 0.38764 128. BD*( 2) C 3 - C 4 0.30223 -0.12563 135(r),29(v),30(v),64(g) 55(g),53(g) 129. BD*( 1) C 3 - H 15 0.00960 0.33992 130. BD*( 1) C 4 - C 5 0.01946 0.36065 131. BD*( 1) C 4 - H 14 0.01006 0.30941 132. BD*( 1) C 5 - C 6 0.01921 0.36197 133. BD*( 1) C 5 - N 10 0.03184 0.06159 134. BD*( 1) C 6 - C 7 0.01156 0.38739 135. BD*( 2) C 6 - C 7 0.31824 -0.12587 128(r),29(v),30(v),84(g) 93(g) 136. BD*( 1) C 6 - H 9 0.01028 0.30694 137. BD*( 1) C 7 - H 8 0.00981 0.33995 138. BD*( 1) N 10 - H 11 0.00634 0.12641 139. BD*( 1) N 10 - H 12 0.00947 0.12912 140. BD*( 1) N 10 - H 13 0.00947 0.12912 ------------------------------- Total Lewis 56.17207 ( 96.8484%) Valence non-Lewis 1.75559 ( 3.0269%) Rydberg non-Lewis 0.07234 ( 0.1247%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-COMPUTE-1-0\SP\RB3LYP\6-31G(d)\C7H10N1(1+)\AVANAARTSEN\03-Mar -2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connecti vity\\C7H10N(+1)\\1,1\C\C,1,1.54\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1 ,179.9999988,0\C,4,1.4245,3,120.,2,0.00000242,0\C,5,1.4245,4,120.,3,-0 .00000148,0\C,6,1.4245,5,120.,4,0.,0\H,7,1.09,6,120.,5,180.,0\H,6,1.09 ,5,120.,4,-180.,0\N,5,1.52,4,120.,3,180.,0\H,10,1.07,5,109.47122063,4, 180.,0\H,10,1.07,5,109.47122063,4,-60.,0\H,10,1.07,5,109.47122063,4,60 .,0\H,4,1.09,3,120.,2,-180.,0\H,3,1.09,4,120.,5,-180.,0\H,1,1.09,2,109 .47122063,3,180.,0\H,1,1.09,2,109.47122063,3,-60.,0\H,1,1.09,2,109.471 22063,3,60.,0\\Version=ES64L-G16RevB.01\State=1-A'\HF=-327.2658142\RMS D=3.914e-09\Dipole=0.0356042,0.,3.4557914\Quadrupole=-6.2611342,-14.09 56136,20.3567478,0.,-0.0962397,0.0000001\PG=CS [SG(C7H6N1),X(H4)]\\@ MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 51.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 51.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 3 17:03:17 2019.