Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/107134/Gau-617089.inp" -scrdir="/scratch/webmo-1704971/107134/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 617090. Copyright (c) 1988-2019, 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 C.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, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 14-Feb-2024 ****************************************** ----------------------------------------------------------------- #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; --------------------- C7H9ON 4-aminoanisole --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 8 A8 3 D7 0 N 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 11 B12 6 A11 7 D10 0 H 5 B13 6 A12 7 D11 0 H 4 B14 5 A13 6 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 1.41478 B2 1.37286 B3 1.39736 B4 1.39806 B5 1.39931 B6 1.40632 B7 1.38849 B8 1.08579 B9 1.08798 B10 1.40767 B11 1.01369 B12 1.01372 B13 1.08804 B14 1.08432 B15 1.09204 B16 1.0992 B17 1.09911 A1 117.78771 A2 125.05783 A3 120.08503 A4 121.33705 A5 117.96286 A6 120.9801 A7 120.7944 A8 119.491 A9 120.73535 A10 113.68511 A11 113.66887 A12 119.54988 A13 118.85967 A14 106.09014 A15 111.76463 A16 111.75021 D1 0.44792 D2 179.80016 D3 0.0829 D4 -0.02733 D5 -0.05971 D6 -179.8394 D7 -179.58569 D8 -176.95137 D9 -155.93805 D10 -28.99935 D11 -179.68661 D12 179.90206 D13 179.7416 D14 -61.41371 D15 60.87838 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.414775 3 6 0 1.214544 0.000000 2.054799 4 6 0 2.457871 0.008942 1.417087 5 6 0 3.633539 0.012214 2.173638 6 6 0 3.598787 0.004969 3.572502 7 6 0 2.340679 -0.005172 4.200827 8 6 0 1.169392 -0.006664 3.455181 9 1 0 0.199601 -0.011890 3.943455 10 1 0 2.283985 -0.017281 5.287263 11 7 0 4.782578 -0.057907 4.331599 12 1 0 5.590485 0.331410 3.859067 13 1 0 4.694089 0.344921 5.257622 14 1 0 4.593087 0.014941 1.660718 15 1 0 2.531619 0.016450 0.335308 16 1 0 -1.049253 -0.004732 -0.302659 17 1 0 0.488456 0.896402 -0.407578 18 1 0 0.496816 -0.891810 -0.407286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414775 0.000000 3 C 2.386906 1.372862 0.000000 4 C 2.837137 2.457888 1.397361 0.000000 5 C 4.234083 3.711958 2.421943 1.398061 0.000000 6 C 5.070903 4.196078 2.826315 2.438753 1.399314 7 C 4.808925 3.638803 2.423560 2.786241 2.404430 8 C 3.647711 2.351760 1.401125 2.411275 2.777540 9 H 3.948521 2.536573 2.144125 3.388620 3.863258 10 H 5.759517 4.495892 3.404824 3.874169 3.393645 11 N 6.452841 5.602166 4.232970 3.728687 2.445813 12 H 6.801158 6.110476 4.744899 3.985037 2.602344 13 H 7.056631 6.076258 4.741759 4.456822 3.278173 14 H 4.884123 4.599691 3.401481 2.149079 1.088038 15 H 2.553781 2.752202 2.166011 1.084316 2.143292 16 H 1.092042 2.012594 3.268395 3.906102 5.297251 17 H 1.099202 2.088803 2.719199 2.827646 4.163654 18 H 1.099106 2.088554 2.715202 2.825850 4.161425 6 7 8 9 10 6 C 0.000000 7 C 1.406318 0.000000 8 C 2.432254 1.388490 0.000000 9 H 3.419408 2.156502 1.085786 0.000000 10 H 2.160927 1.087982 2.144518 2.480021 0.000000 11 N 1.407673 2.445966 3.718312 4.599614 2.675427 12 H 2.038515 3.285015 4.452357 5.402462 3.618600 13 H 2.038354 2.603444 3.974406 4.696251 2.437349 14 H 2.154913 3.394982 3.865521 4.951194 4.299398 15 H 3.408578 3.870292 3.404380 4.296258 4.958258 16 H 6.051548 5.636757 4.363914 4.425965 6.508292 17 H 5.129313 5.047867 4.024936 4.454202 6.040692 18 H 5.124953 5.041891 4.019265 4.448768 6.032135 11 12 13 14 15 11 N 0.000000 12 H 1.013690 0.000000 13 H 1.013716 1.661223 0.000000 14 H 2.678585 2.434686 3.613421 0.000000 15 H 4.587230 4.676830 5.386404 2.450788 0.000000 16 H 7.449122 7.843409 8.001560 5.974214 3.637319 17 H 6.466064 6.674892 7.077145 4.680045 2.345359 18 H 6.443615 6.755997 7.158057 4.677422 2.348788 16 17 18 16 H 0.000000 17 H 1.785384 0.000000 18 H 1.785548 1.788231 0.000000 Stoichiometry C7H9NO Framework group C1[X(C7H9NO)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.205070 -0.496896 0.004037 2 8 0 2.287848 0.580263 0.008690 3 6 0 0.948205 0.280193 0.000731 4 6 0 0.414988 -1.011428 -0.002727 5 6 0 -0.970616 -1.197602 -0.006709 6 6 0 -1.851033 -0.109971 -0.009065 7 6 0 -1.300472 1.184095 -0.006714 8 6 0 0.074720 1.375717 -0.000953 9 1 0 0.496545 2.376205 0.003463 10 1 0 -1.961611 2.048117 -0.014780 11 7 0 -3.244196 -0.298951 -0.079251 12 1 0 -3.554580 -1.185533 0.301802 13 1 0 -3.778863 0.460282 0.327340 14 1 0 -1.368654 -2.210195 -0.013620 15 1 0 1.060143 -1.882924 0.000612 16 1 0 4.200167 -0.047086 0.007004 17 1 0 3.093675 -1.130926 0.895015 18 1 0 3.094589 -1.122039 -0.893194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8573189 0.9844784 0.8236142 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 0.5484671660D+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 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 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 **** 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 153 symmetry adapted cartesian basis functions of A symmetry. There are 153 symmetry adapted basis functions of A symmetry. 153 basis functions, 288 primitive gaussians, 153 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.3387137194 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 153 RedAO= T EigKep= 4.19D-04 NBF= 153 NBsUse= 153 1.00D-06 EigRej= -1.00D+00 NBFU= 153 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. Keep R1 ints in memory in canonical form, NReq=71229476. 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) = -402.121437110 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16513 -14.33264 -10.23325 -10.23012 -10.21560 Alpha occ. eigenvalues -- -10.18058 -10.17897 -10.17867 -10.17702 -1.05023 Alpha occ. eigenvalues -- -0.90772 -0.82655 -0.74138 -0.72994 -0.67883 Alpha occ. eigenvalues -- -0.60904 -0.58019 -0.52595 -0.50668 -0.49314 Alpha occ. eigenvalues -- -0.45843 -0.45157 -0.43926 -0.41438 -0.39969 Alpha occ. eigenvalues -- -0.38714 -0.37265 -0.34957 -0.33328 -0.31698 Alpha occ. eigenvalues -- -0.27055 -0.24187 -0.18167 Alpha virt. eigenvalues -- 0.00687 0.03491 0.08384 0.10051 0.11556 Alpha virt. eigenvalues -- 0.12871 0.14437 0.16047 0.17192 0.17306 Alpha virt. eigenvalues -- 0.18200 0.18571 0.21031 0.25427 0.27540 Alpha virt. eigenvalues -- 0.33984 0.34541 0.35634 0.36664 0.49075 Alpha virt. eigenvalues -- 0.51209 0.52809 0.53704 0.55828 0.56063 Alpha virt. eigenvalues -- 0.57320 0.59460 0.60030 0.60816 0.62156 Alpha virt. eigenvalues -- 0.62420 0.63332 0.65855 0.67232 0.69870 Alpha virt. eigenvalues -- 0.71625 0.74915 0.77632 0.81213 0.84014 Alpha virt. eigenvalues -- 0.84384 0.85258 0.86357 0.87292 0.89459 Alpha virt. eigenvalues -- 0.90438 0.91177 0.93954 0.94403 0.95624 Alpha virt. eigenvalues -- 1.00402 1.00482 1.01888 1.05209 1.06211 Alpha virt. eigenvalues -- 1.08524 1.17185 1.18100 1.19972 1.26038 Alpha virt. eigenvalues -- 1.26536 1.30552 1.36888 1.39972 1.41744 Alpha virt. eigenvalues -- 1.46122 1.46567 1.47792 1.52044 1.53501 Alpha virt. eigenvalues -- 1.54376 1.69738 1.77035 1.80567 1.83124 Alpha virt. eigenvalues -- 1.84674 1.88897 1.91035 1.91351 1.97960 Alpha virt. eigenvalues -- 1.98932 2.01115 2.04703 2.06808 2.09770 Alpha virt. eigenvalues -- 2.10429 2.12342 2.14579 2.18036 2.19035 Alpha virt. eigenvalues -- 2.24759 2.26294 2.32047 2.34509 2.36451 Alpha virt. eigenvalues -- 2.44523 2.46491 2.47855 2.54323 2.56031 Alpha virt. eigenvalues -- 2.63970 2.65964 2.69129 2.70724 2.76975 Alpha virt. eigenvalues -- 2.83459 2.89233 2.96792 2.99833 3.19501 Alpha virt. eigenvalues -- 3.43731 3.84099 4.06626 4.10358 4.12452 Alpha virt. eigenvalues -- 4.22314 4.32064 4.35770 4.47041 4.77775 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16513 -14.33264 -10.23325 -10.23012 -10.21560 1 1 C 1S 0.00001 0.00000 0.99294 0.00054 0.00001 2 2S 0.00022 0.00000 0.04932 -0.00010 -0.00002 3 2PX -0.00022 -0.00000 -0.00073 -0.00002 -0.00000 4 2PY 0.00035 -0.00000 0.00057 0.00002 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 6 3S -0.00171 -0.00001 -0.01396 -0.00008 0.00008 7 3PX 0.00040 0.00001 0.00068 -0.00050 -0.00004 8 3PY -0.00074 0.00000 0.00049 -0.00045 0.00007 9 3PZ -0.00000 -0.00000 0.00000 -0.00001 -0.00000 10 4XX 0.00014 0.00000 -0.00897 0.00014 0.00001 11 4YY 0.00027 0.00000 -0.00892 -0.00009 -0.00000 12 4ZZ 0.00002 0.00000 -0.00911 0.00004 -0.00000 13 4XY -0.00021 0.00000 -0.00013 -0.00007 -0.00001 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 O 1S 0.99263 -0.00000 -0.00007 0.00015 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0.02587 0.05440 0.01477 0.03780 143 2S -0.00314 0.00933 0.02029 0.00585 -0.02090 144 14 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00039 145 2S -0.00022 -0.00061 0.00011 -0.00001 -0.00282 146 15 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 147 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 149 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 131 132 133 134 135 131 3PX 0.17391 132 3PY -0.00000 0.11448 133 3PZ -0.00000 0.00000 0.42934 134 4XX 0.00000 0.00000 0.00000 0.00082 135 4YY 0.00000 0.00000 0.00000 -0.00008 0.00104 136 4ZZ 0.00000 0.00000 0.00000 -0.00014 -0.00008 137 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 138 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 140 12 H 1S 0.00637 0.05995 0.01509 -0.00111 0.00356 141 2S 0.00378 0.03570 0.01062 -0.00150 0.00164 142 13 H 1S 0.02021 0.04424 0.01692 -0.00065 0.00141 143 2S 0.01185 0.02622 0.01203 -0.00048 0.00024 144 14 H 1S -0.00035 -0.00027 -0.00001 -0.00000 0.00000 145 2S -0.00297 -0.00014 -0.00008 -0.00004 0.00009 146 15 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 147 2S -0.00008 0.00000 -0.00000 0.00000 0.00000 148 16 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 149 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 150 17 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 152 18 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 153 2S -0.00000 -0.00000 0.00000 -0.00000 0.00000 136 137 138 139 140 136 4ZZ 0.00185 137 4XY 0.00000 0.00084 138 4XZ -0.00000 0.00000 0.00139 139 4YZ 0.00000 0.00000 0.00000 0.00168 140 12 H 1S 0.00032 0.00100 0.00035 0.00317 0.20737 141 2S 0.00138 0.00017 0.00003 0.00040 0.07337 142 13 H 1S 0.00049 0.00228 0.00120 0.00257 -0.00116 143 2S 0.00158 0.00032 0.00012 0.00033 -0.00831 144 14 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 145 2S -0.00000 -0.00006 -0.00000 0.00000 0.00047 146 15 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 147 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 148 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 149 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 151 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 152 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 141 142 143 144 145 141 2S 0.07556 142 13 H 1S -0.00834 0.20733 143 2S -0.01392 0.07334 0.07558 144 14 H 1S 0.00066 0.00000 0.00001 0.21748 145 2S 0.00444 -0.00000 -0.00013 0.11661 0.16671 146 15 H 1S -0.00000 0.00000 0.00000 -0.00002 -0.00097 147 2S -0.00001 0.00000 0.00000 -0.00092 -0.00425 148 16 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 149 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 150 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 151 2S 0.00000 0.00000 0.00000 0.00000 0.00000 152 18 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 153 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 146 147 148 149 150 146 15 H 1S 0.21764 147 2S 0.11254 0.15877 148 16 H 1S 0.00000 -0.00002 0.21602 149 2S 0.00002 -0.00013 0.10251 0.12399 150 17 H 1S -0.00001 0.00039 -0.00047 -0.00650 0.21668 151 2S -0.00019 0.00179 -0.00705 -0.01871 0.11311 152 18 H 1S -0.00001 0.00039 -0.00047 -0.00647 -0.00055 153 2S -0.00019 0.00172 -0.00699 -0.01850 -0.00922 151 152 153 151 2S 0.17035 152 18 H 1S -0.00925 0.21657 153 2S -0.03337 0.11264 0.16919 Gross orbital populations: 1 1 1 C 1S 1.99180 2 2S 0.68760 3 2PX 0.67025 4 2PY 0.65663 5 2PZ 0.74699 6 3S 0.57638 7 3PX 0.26261 8 3PY 0.23451 9 3PZ 0.33011 10 4XX 0.00751 11 4YY 0.00241 12 4ZZ 0.00468 13 4XY 0.01622 14 4XZ 0.00363 15 4YZ 0.01877 16 2 O 1S 1.99216 17 2S 0.88914 18 2PX 0.82812 19 2PY 0.97668 20 2PZ 1.12404 21 3S 1.02814 22 3PX 0.41207 23 3PY 0.56356 24 3PZ 0.68991 25 4XX 0.01308 26 4YY -0.00526 27 4ZZ -0.01582 28 4XY 0.00949 29 4XZ 0.00510 30 4YZ 0.00326 31 3 C 1S 1.99200 32 2S 0.71311 33 2PX 0.63211 34 2PY 0.79107 35 2PZ 0.61314 36 3S 0.38914 37 3PX 0.01807 38 3PY 0.07030 39 3PZ 0.38489 40 4XX 0.00989 41 4YY 0.00208 42 4ZZ -0.02594 43 4XY 0.02159 44 4XZ 0.01480 45 4YZ 0.00701 46 4 C 1S 1.99185 47 2S 0.70332 48 2PX 0.75408 49 2PY 0.74470 50 2PZ 0.59642 51 3S 0.50793 52 3PX 0.23194 53 3PY 0.19164 54 3PZ 0.46783 55 4XX 0.00429 56 4YY 0.00777 57 4ZZ -0.02478 58 4XY 0.01377 59 4XZ 0.00526 60 4YZ 0.00381 61 5 C 1S 1.99185 62 2S 0.70331 63 2PX 0.75137 64 2PY 0.73691 65 2PZ 0.60349 66 3S 0.50937 67 3PX 0.21105 68 3PY 0.20612 69 3PZ 0.46003 70 4XX 0.00243 71 4YY 0.01082 72 4ZZ -0.02474 73 4XY 0.01260 74 4XZ 0.00607 75 4YZ 0.00242 76 6 C 1S 1.99187 77 2S 0.71730 78 2PX 0.69179 79 2PY 0.78245 80 2PZ 0.58619 81 3S 0.38079 82 3PX 0.04323 83 3PY 0.10908 84 3PZ 0.37772 85 4XX 0.00825 86 4YY 0.00197 87 4ZZ -0.02568 88 4XY 0.01583 89 4XZ 0.01385 90 4YZ 0.00632 91 7 C 1S 1.99185 92 2S 0.70437 93 2PX 0.75531 94 2PY 0.73797 95 2PZ 0.59828 96 3S 0.50989 97 3PX 0.21763 98 3PY 0.19252 99 3PZ 0.45680 100 4XX 0.00483 101 4YY 0.00697 102 4ZZ -0.02472 103 4XY 0.01412 104 4XZ 0.00500 105 4YZ 0.00348 106 8 C 1S 1.99187 107 2S 0.70738 108 2PX 0.76094 109 2PY 0.74582 110 2PZ 0.58522 111 3S 0.52590 112 3PX 0.19850 113 3PY 0.21161 114 3PZ 0.44125 115 4XX 0.00220 116 4YY 0.00977 117 4ZZ -0.02464 118 4XY 0.01319 119 4XZ 0.00640 120 4YZ 0.00261 121 9 H 1S 0.53053 122 2S 0.33524 123 10 H 1S 0.53338 124 2S 0.34874 125 11 N 1S 1.99168 126 2S 0.77293 127 2PX 0.77524 128 2PY 0.78227 129 2PZ 0.98119 130 3S 0.90168 131 3PX 0.41545 132 3PY 0.40198 133 3PZ 0.73999 134 4XX 0.00526 135 4YY 0.01752 136 4ZZ -0.02176 137 4XY 0.00783 138 4XZ 0.00692 139 4YZ 0.00829 140 12 H 1S 0.50986 141 2S 0.17636 142 13 H 1S 0.50972 143 2S 0.17604 144 14 H 1S 0.53358 145 2S 0.35098 146 15 H 1S 0.53361 147 2S 0.33932 148 16 H 1S 0.53196 149 2S 0.30321 150 17 H 1S 0.53214 151 2S 0.32244 152 18 H 1S 0.53195 153 2S 0.32125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.888441 0.254923 -0.044207 -0.006708 0.000361 -0.000011 2 O 0.254923 8.208989 0.272187 -0.061611 0.003967 0.000189 3 C -0.044207 0.272187 4.528235 0.476035 -0.007162 -0.035168 4 C -0.006708 -0.061611 0.476035 5.087001 0.491598 -0.014894 5 C 0.000361 0.003967 -0.007162 0.491598 4.988913 0.551308 6 C -0.000011 0.000189 -0.035168 -0.014894 0.551308 4.504320 7 C -0.000118 0.003212 -0.021244 -0.043591 -0.047724 0.536456 8 C 0.004022 -0.052804 0.543424 -0.064470 -0.039921 -0.017644 9 H -0.000222 0.000063 -0.036083 0.007802 0.000217 0.004112 10 H 0.000003 -0.000057 0.004333 0.000282 0.006231 -0.045532 11 N -0.000000 0.000000 0.000460 0.005262 -0.069294 0.305388 12 H 0.000000 -0.000000 -0.000007 -0.000037 -0.009215 -0.024102 13 H 0.000000 -0.000000 0.000004 -0.000161 0.005394 -0.023878 14 H -0.000006 -0.000048 0.003223 -0.037253 0.346480 -0.043055 15 H 0.005982 -0.007766 -0.045804 0.350352 -0.037658 0.003462 16 H 0.386200 -0.034135 0.003284 0.000208 0.000002 -0.000000 17 H 0.360531 -0.036817 -0.004128 0.005007 -0.000243 0.000006 18 H 0.360899 -0.036615 -0.004120 0.004990 -0.000158 -0.000013 7 8 9 10 11 12 1 C -0.000118 0.004022 -0.000222 0.000003 -0.000000 0.000000 2 O 0.003212 -0.052804 0.000063 -0.000057 0.000000 -0.000000 3 C -0.021244 0.543424 -0.036083 0.004333 0.000460 -0.000007 4 C -0.043591 -0.064470 0.007802 0.000282 0.005262 -0.000037 5 C -0.047724 -0.039921 0.000217 0.006231 -0.069294 -0.009215 6 C 0.536456 -0.017644 0.004112 -0.045532 0.305388 -0.024102 7 C 4.970104 0.535583 -0.041409 0.348850 -0.068794 0.005421 8 C 0.535583 4.956734 0.342241 -0.038992 0.004746 -0.000150 9 H -0.041409 0.342241 0.596096 -0.006809 -0.000097 0.000004 10 H 0.348850 -0.038992 -0.006809 0.616437 -0.007693 -0.000142 11 N -0.068794 0.004746 -0.000097 -0.007693 7.002960 0.310945 12 H 0.005421 -0.000150 0.000004 -0.000142 0.310945 0.429677 13 H -0.009158 -0.000063 -0.000009 0.005403 0.310485 -0.031728 14 H 0.005929 0.000571 0.000015 -0.000203 -0.007781 0.005561 15 H 0.000790 0.004755 -0.000180 0.000015 -0.000111 -0.000008 16 H 0.000004 -0.000107 -0.000030 -0.000000 -0.000000 -0.000000 17 H -0.000010 0.000064 0.000031 -0.000000 0.000000 0.000000 18 H 0.000002 0.000045 0.000031 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000006 0.005982 0.386200 0.360531 0.360899 2 O -0.000000 -0.000048 -0.007766 -0.034135 -0.036817 -0.036615 3 C 0.000004 0.003223 -0.045804 0.003284 -0.004128 -0.004120 4 C -0.000161 -0.037253 0.350352 0.000208 0.005007 0.004990 5 C 0.005394 0.346480 -0.037658 0.000002 -0.000243 -0.000158 6 C -0.023878 -0.043055 0.003462 -0.000000 0.000006 -0.000013 7 C -0.009158 0.005929 0.000790 0.000004 -0.000010 0.000002 8 C -0.000063 0.000571 0.004755 -0.000107 0.000064 0.000045 9 H -0.000009 0.000015 -0.000180 -0.000030 0.000031 0.000031 10 H 0.005403 -0.000203 0.000015 -0.000000 -0.000000 0.000000 11 N 0.310485 -0.007781 -0.000111 -0.000000 0.000000 -0.000000 12 H -0.031728 0.005561 -0.000008 -0.000000 0.000000 -0.000000 13 H 0.429596 -0.000130 0.000004 0.000000 0.000000 -0.000000 14 H -0.000130 0.617406 -0.006155 -0.000000 0.000001 0.000005 15 H 0.000004 -0.006155 0.601483 -0.000126 0.001985 0.001903 16 H 0.000000 -0.000000 -0.000126 0.545027 -0.032722 -0.032433 17 H 0.000000 0.000001 0.001985 -0.032722 0.613261 -0.052389 18 H -0.000000 0.000005 0.001903 -0.032433 -0.052389 0.611050 Mulliken charges: 1 1 C -0.210091 2 O -0.513676 3 C 0.366737 4 C -0.199812 5 C -0.183096 6 C 0.299054 7 C -0.174302 8 C -0.178034 9 H 0.134229 10 H 0.117873 11 N -0.786475 12 H 0.313783 13 H 0.314240 14 H 0.115440 15 H 0.127075 16 H 0.164829 17 H 0.145423 18 H 0.146802 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.246964 2 O -0.513676 3 C 0.366737 4 C -0.072737 5 C -0.067656 6 C 0.299054 7 C -0.056429 8 C -0.043805 11 N -0.158452 Electronic spatial extent (au): = 1376.6869 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5504 Y= -1.2245 Z= 1.2189 Tot= 1.8133 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8938 YY= -48.3747 ZZ= -56.6454 XY= -3.2413 XZ= -4.8922 YZ= -0.4546 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0775 YY= 0.5966 ZZ= -7.6741 XY= -3.2413 XZ= -4.8922 YZ= -0.4546 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9826 YYY= 0.4475 ZZZ= 1.0972 XYY= -7.4666 XXY= -9.2983 XXZ= 18.6311 XZZ= 5.5111 YZZ= 0.0300 YYZ= 0.8621 XYZ= 1.6035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1160.4846 YYYY= -321.8603 ZZZZ= -64.0421 XXXY= -13.2982 XXXZ= -71.8020 YYYX= 11.9001 YYYZ= -0.9453 ZZZX= -4.1560 ZZZY= -0.3596 XXYY= -259.6146 XXZZ= -252.0736 YYZZ= -73.3077 XXYZ= -5.7775 YYXZ= -3.5529 ZZXY= 0.3897 N-N= 4.233387137194D+02 E-N=-1.781865189058D+03 KE= 3.983278644678D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.165134 29.024156 2 O -14.332642 21.957849 3 O -10.233251 15.884330 4 O -10.230119 15.884521 5 O -10.215602 15.882823 6 O -10.180576 15.878577 7 O -10.178975 15.878475 8 O -10.178667 15.881838 9 O -10.177017 15.881569 10 O -1.050232 2.516187 11 O -0.907723 1.781180 12 O -0.826551 1.607541 13 O -0.741378 1.596085 14 O -0.729943 1.700297 15 O -0.678834 1.692058 16 O -0.609041 1.417778 17 O -0.580195 1.614856 18 O -0.525951 1.297966 19 O -0.506680 1.349995 20 O -0.493144 1.649170 21 O -0.458428 1.226322 22 O -0.451566 1.475553 23 O -0.439259 1.277462 24 O -0.414380 1.264707 25 O -0.399687 1.397693 26 O -0.387144 1.539890 27 O -0.372645 1.173602 28 O -0.349574 1.598437 29 O -0.333279 1.481522 30 O -0.316982 1.904056 31 O -0.270552 1.694347 32 O -0.241866 1.125530 33 O -0.181671 1.627560 34 V 0.006866 1.340255 35 V 0.034913 1.612427 36 V 0.083839 1.145055 37 V 0.100507 1.123265 38 V 0.115556 1.152824 39 V 0.128714 1.020916 40 V 0.144374 1.752963 41 V 0.160467 1.093852 42 V 0.171924 1.073968 43 V 0.173056 1.087596 44 V 0.182001 1.502934 45 V 0.185709 1.469189 46 V 0.210308 1.276508 47 V 0.254272 2.120829 48 V 0.275398 2.279995 49 V 0.339836 1.695568 50 V 0.345411 1.890947 51 V 0.356341 1.849922 52 V 0.366635 1.977052 53 V 0.490755 1.923686 54 V 0.512085 2.106612 55 V 0.528086 1.969989 56 V 0.537042 2.209524 57 V 0.558278 1.688909 58 V 0.560628 1.805668 59 V 0.573202 2.533768 60 V 0.594600 2.027170 61 V 0.600297 2.416261 62 V 0.608160 2.064382 63 V 0.621564 2.239830 64 V 0.624204 2.385885 65 V 0.633317 1.900511 66 V 0.658550 2.558002 67 V 0.672321 2.274632 68 V 0.698702 2.335904 69 V 0.716251 2.638197 70 V 0.749153 2.342262 71 V 0.776315 2.285614 72 V 0.812132 2.493125 73 V 0.840137 2.520816 74 V 0.843841 2.734819 75 V 0.852578 2.763920 76 V 0.863571 2.562228 77 V 0.872924 2.628479 78 V 0.894592 3.107621 79 V 0.904376 2.744040 80 V 0.911766 2.650868 81 V 0.939535 2.547153 82 V 0.944030 2.608435 83 V 0.956241 2.429944 84 V 1.004024 2.378135 85 V 1.004821 2.451473 86 V 1.018881 2.290666 87 V 1.052086 2.804562 88 V 1.062105 3.199847 89 V 1.085243 2.611801 90 V 1.171850 2.359845 91 V 1.181003 2.422912 92 V 1.199725 2.411644 93 V 1.260379 2.506870 94 V 1.265358 2.540390 95 V 1.305517 2.518127 96 V 1.368882 2.544532 97 V 1.399716 2.618770 98 V 1.417443 2.674370 99 V 1.461224 2.604529 100 V 1.465670 2.620942 101 V 1.477921 2.596508 102 V 1.520435 2.685514 103 V 1.535014 2.686087 104 V 1.543755 2.711428 105 V 1.697382 2.938941 106 V 1.770352 3.006620 107 V 1.805669 3.130928 108 V 1.831244 3.314242 109 V 1.846738 3.240157 110 V 1.888975 3.070141 111 V 1.910346 3.143981 112 V 1.913511 3.186532 113 V 1.979597 3.449796 114 V 1.989318 3.499129 115 V 2.011149 3.232321 116 V 2.047028 3.571504 117 V 2.068081 3.685183 118 V 2.097698 3.730950 119 V 2.104285 3.554006 120 V 2.123419 3.408924 121 V 2.145786 3.390759 122 V 2.180357 3.578398 123 V 2.190350 3.564470 124 V 2.247586 3.607003 125 V 2.262940 3.613310 126 V 2.320475 3.564095 127 V 2.345086 3.650777 128 V 2.364511 3.822059 129 V 2.445234 3.824902 130 V 2.464913 3.852485 131 V 2.478550 3.886064 132 V 2.543233 4.204446 133 V 2.560307 3.842114 134 V 2.639697 4.223639 135 V 2.659645 4.370027 136 V 2.691288 4.102897 137 V 2.707235 4.388638 138 V 2.769752 4.596373 139 V 2.834585 4.572537 140 V 2.892329 4.626124 141 V 2.967920 4.739703 142 V 2.998327 4.789994 143 V 3.195011 5.051862 144 V 3.437308 5.285120 145 V 3.840992 10.126548 146 V 4.066260 10.414512 147 V 4.103579 10.205994 148 V 4.124522 10.197895 149 V 4.223136 10.212858 150 V 4.320635 10.472050 151 V 4.357702 10.460755 152 V 4.470415 10.513757 153 V 4.777746 10.641497 Total kinetic energy from orbitals= 3.983278644678D+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: C7H9ON 4-aminoanisole Storage needed: 71370 in NPA, 94434 in NBO ( 104855800 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99944 -10.12356 2 C 1 S Val( 2S) 1.09611 -0.27062 3 C 1 S Ryd( 3S) 0.00149 1.15298 4 C 1 S Ryd( 4S) 0.00003 4.19040 5 C 1 px Val( 2p) 1.01944 -0.08383 6 C 1 px Ryd( 3p) 0.00231 0.73184 7 C 1 py Val( 2p) 0.96320 -0.07187 8 C 1 py Ryd( 3p) 0.00340 0.57345 9 C 1 pz Val( 2p) 1.22203 -0.09279 10 C 1 pz Ryd( 3p) 0.00026 0.59664 11 C 1 dxy Ryd( 3d) 0.00176 2.18186 12 C 1 dxz Ryd( 3d) 0.00062 1.77622 13 C 1 dyz Ryd( 3d) 0.00192 2.17535 14 C 1 dx2y2 Ryd( 3d) 0.00132 2.03641 15 C 1 dz2 Ryd( 3d) 0.00107 2.10520 16 O 2 S Cor( 1S) 1.99975 -18.95677 17 O 2 S Val( 2S) 1.59035 -0.84698 18 O 2 S Ryd( 3S) 0.00078 2.09290 19 O 2 S Ryd( 4S) 0.00006 3.62861 20 O 2 px Val( 2p) 1.39431 -0.28375 21 O 2 px Ryd( 3p) 0.00113 1.33797 22 O 2 py Val( 2p) 1.67936 -0.30430 23 O 2 py Ryd( 3p) 0.00198 1.29549 24 O 2 pz Val( 2p) 1.85159 -0.29054 25 O 2 pz Ryd( 3p) 0.00235 1.06614 26 O 2 dxy Ryd( 3d) 0.00129 2.51497 27 O 2 dxz Ryd( 3d) 0.00051 2.00726 28 O 2 dyz Ryd( 3d) 0.00149 1.90828 29 O 2 dx2y2 Ryd( 3d) 0.00129 2.49873 30 O 2 dz2 Ryd( 3d) 0.00077 2.29909 31 C 3 S Cor( 1S) 1.99876 -10.09392 32 C 3 S Val( 2S) 0.82765 -0.11834 33 C 3 S Ryd( 3S) 0.00125 1.23940 34 C 3 S Ryd( 4S) 0.00012 3.88224 35 C 3 px Val( 2p) 0.76996 -0.00351 36 C 3 px Ryd( 3p) 0.00657 1.00737 37 C 3 py Val( 2p) 1.07464 -0.02819 38 C 3 py Ryd( 3p) 0.00679 0.95824 39 C 3 pz Val( 2p) 1.02243 -0.09586 40 C 3 pz Ryd( 3p) 0.00083 0.66696 41 C 3 dxy Ryd( 3d) 0.00146 2.54176 42 C 3 dxz Ryd( 3d) 0.00200 1.96794 43 C 3 dyz Ryd( 3d) 0.00067 1.94072 44 C 3 dx2y2 Ryd( 3d) 0.00154 2.43360 45 C 3 dz2 Ryd( 3d) 0.00048 2.37503 46 C 4 S Cor( 1S) 1.99903 -10.03286 47 C 4 S Val( 2S) 0.95482 -0.15586 48 C 4 S Ryd( 3S) 0.00062 1.21978 49 C 4 S Ryd( 4S) 0.00006 4.04185 50 C 4 px Val( 2p) 1.11978 -0.03870 51 C 4 px Ryd( 3p) 0.00368 0.94163 52 C 4 py Val( 2p) 1.15383 -0.04291 53 C 4 py Ryd( 3p) 0.00414 1.03963 54 C 4 pz Val( 2p) 1.06324 -0.09699 55 C 4 pz Ryd( 3p) 0.00076 0.64282 56 C 4 dxy Ryd( 3d) 0.00081 2.41796 57 C 4 dxz Ryd( 3d) 0.00051 1.90005 58 C 4 dyz Ryd( 3d) 0.00045 1.87693 59 C 4 dx2y2 Ryd( 3d) 0.00054 2.46676 60 C 4 dz2 Ryd( 3d) 0.00046 2.33192 61 C 5 S Cor( 1S) 1.99904 -10.03085 62 C 5 S Val( 2S) 0.94697 -0.14988 63 C 5 S Ryd( 3S) 0.00069 1.26099 64 C 5 S Ryd( 4S) 0.00005 3.99772 65 C 5 px Val( 2p) 1.07834 -0.02884 66 C 5 px Ryd( 3p) 0.00414 0.79887 67 C 5 py Val( 2p) 1.16769 -0.04154 68 C 5 py Ryd( 3p) 0.00463 1.09930 69 C 5 pz Val( 2p) 1.06129 -0.09368 70 C 5 pz Ryd( 3p) 0.00077 0.63838 71 C 5 dxy Ryd( 3d) 0.00075 2.39624 72 C 5 dxz Ryd( 3d) 0.00053 1.94035 73 C 5 dyz Ryd( 3d) 0.00034 1.84060 74 C 5 dx2y2 Ryd( 3d) 0.00064 2.42876 75 C 5 dz2 Ryd( 3d) 0.00045 2.32865 76 C 6 S Cor( 1S) 1.99896 -10.07131 77 C 6 S Val( 2S) 0.84143 -0.11823 78 C 6 S Ryd( 3S) 0.00104 1.04207 79 C 6 S Ryd( 4S) 0.00009 4.09674 80 C 6 px Val( 2p) 0.90918 -0.01794 81 C 6 px Ryd( 3p) 0.00549 1.02682 82 C 6 py Val( 2p) 1.08953 -0.03515 83 C 6 py Ryd( 3p) 0.00430 0.91449 84 C 6 pz Val( 2p) 1.00040 -0.08870 85 C 6 pz Ryd( 3p) 0.00119 0.68079 86 C 6 dxy Ryd( 3d) 0.00088 2.47742 87 C 6 dxz Ryd( 3d) 0.00171 1.95049 88 C 6 dyz Ryd( 3d) 0.00058 1.93306 89 C 6 dx2y2 Ryd( 3d) 0.00110 2.44111 90 C 6 dz2 Ryd( 3d) 0.00041 2.33418 91 C 7 S Cor( 1S) 1.99903 -10.03116 92 C 7 S Val( 2S) 0.95028 -0.15117 93 C 7 S Ryd( 3S) 0.00057 1.27256 94 C 7 S Ryd( 4S) 0.00005 3.98252 95 C 7 px Val( 2p) 1.11674 -0.03478 96 C 7 px Ryd( 3p) 0.00421 0.89381 97 C 7 py Val( 2p) 1.13401 -0.03621 98 C 7 py Ryd( 3p) 0.00429 1.00372 99 C 7 pz Val( 2p) 1.05307 -0.09354 100 C 7 pz Ryd( 3p) 0.00063 0.63840 101 C 7 dxy Ryd( 3d) 0.00084 2.40637 102 C 7 dxz Ryd( 3d) 0.00050 1.90601 103 C 7 dyz Ryd( 3d) 0.00039 1.87524 104 C 7 dx2y2 Ryd( 3d) 0.00056 2.41888 105 C 7 dz2 Ryd( 3d) 0.00045 2.32948 106 C 8 S Cor( 1S) 1.99904 -10.02896 107 C 8 S Val( 2S) 0.95801 -0.15301 108 C 8 S Ryd( 3S) 0.00080 1.23588 109 C 8 S Ryd( 4S) 0.00005 4.02844 110 C 8 px Val( 2p) 1.08292 -0.02543 111 C 8 px Ryd( 3p) 0.00490 0.80997 112 C 8 py Val( 2p) 1.17602 -0.04216 113 C 8 py Ryd( 3p) 0.00484 1.09667 114 C 8 pz Val( 2p) 1.02536 -0.08995 115 C 8 pz Ryd( 3p) 0.00068 0.63786 116 C 8 dxy Ryd( 3d) 0.00081 2.41586 117 C 8 dxz Ryd( 3d) 0.00058 1.94406 118 C 8 dyz Ryd( 3d) 0.00038 1.84075 119 C 8 dx2y2 Ryd( 3d) 0.00057 2.42503 120 C 8 dz2 Ryd( 3d) 0.00045 2.33529 121 H 9 S Val( 1S) 0.75402 0.10701 122 H 9 S Ryd( 2S) 0.00124 0.58809 123 H 10 S Val( 1S) 0.76854 0.09226 124 H 10 S Ryd( 2S) 0.00102 0.58172 125 N 11 S Cor( 1S) 1.99953 -14.17710 126 N 11 S Val( 2S) 1.37002 -0.54350 127 N 11 S Ryd( 3S) 0.00011 1.54164 128 N 11 S Ryd( 4S) 0.00001 3.71457 129 N 11 px Val( 2p) 1.31003 -0.18853 130 N 11 px Ryd( 3p) 0.00240 0.79363 131 N 11 py Val( 2p) 1.38581 -0.19188 132 N 11 py Ryd( 3p) 0.00193 0.99782 133 N 11 pz Val( 2p) 1.76380 -0.22682 134 N 11 pz Ryd( 3p) 0.00367 0.78262 135 N 11 dxy Ryd( 3d) 0.00041 2.21294 136 N 11 dxz Ryd( 3d) 0.00116 1.94448 137 N 11 dyz Ryd( 3d) 0.00125 2.14326 138 N 11 dx2y2 Ryd( 3d) 0.00051 2.34170 139 N 11 dz2 Ryd( 3d) 0.00117 2.05507 140 H 12 S Val( 1S) 0.60782 0.13203 141 H 12 S Ryd( 2S) 0.00135 0.59746 142 H 13 S Val( 1S) 0.60752 0.13206 143 H 13 S Ryd( 2S) 0.00136 0.59786 144 H 14 S Val( 1S) 0.77020 0.09064 145 H 14 S Ryd( 2S) 0.00104 0.58170 146 H 15 S Val( 1S) 0.76276 0.09489 147 H 15 S Ryd( 2S) 0.00089 0.63514 148 H 16 S Val( 1S) 0.77375 0.08187 149 H 16 S Ryd( 2S) 0.00056 0.60284 150 H 17 S Val( 1S) 0.80000 0.05805 151 H 17 S Ryd( 2S) 0.00204 0.65792 152 H 18 S Val( 1S) 0.79914 0.05884 153 H 18 S Ryd( 2S) 0.00204 0.65809 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.31439 1.99944 4.30077 0.01418 6.31439 O 2 -0.52701 1.99975 6.51562 0.01164 8.52701 C 3 0.28485 1.99876 3.69468 0.02171 5.71515 C 4 -0.30274 1.99903 4.29167 0.01204 6.30274 C 5 -0.26631 1.99904 4.25429 0.01298 6.26631 C 6 0.14371 1.99896 3.84053 0.01680 5.85629 C 7 -0.26562 1.99903 4.25410 0.01248 6.26562 C 8 -0.25543 1.99904 4.24231 0.01408 6.25543 H 9 0.24474 0.00000 0.75402 0.00124 0.75526 H 10 0.23044 0.00000 0.76854 0.00102 0.76956 N 11 -0.84181 1.99953 5.82966 0.01262 7.84181 H 12 0.39083 0.00000 0.60782 0.00135 0.60917 H 13 0.39113 0.00000 0.60752 0.00136 0.60887 H 14 0.22876 0.00000 0.77020 0.00104 0.77124 H 15 0.23635 0.00000 0.76276 0.00089 0.76365 H 16 0.22570 0.00000 0.77375 0.00056 0.77430 H 17 0.19796 0.00000 0.80000 0.00204 0.80204 H 18 0.19883 0.00000 0.79914 0.00204 0.80117 ======================================================================= * Total * 0.00000 17.99257 47.86737 0.14006 66.00000 Natural Population -------------------------------------------------------- Core 17.99257 ( 99.9587% of 18) Valence 47.86737 ( 99.7237% of 48) Natural Minimal Basis 65.85994 ( 99.7878% of 66) Natural Rydberg Basis 0.14006 ( 0.2122% of 66) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.20)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.59)2p( 4.93)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.83)2p( 2.87)3p( 0.01)3d( 0.01) C 4 [core]2S( 0.95)2p( 3.34)3p( 0.01) C 5 [core]2S( 0.95)2p( 3.31)3p( 0.01) C 6 [core]2S( 0.84)2p( 3.00)3p( 0.01) C 7 [core]2S( 0.95)2p( 3.30)3p( 0.01) C 8 [core]2S( 0.96)2p( 3.28)3p( 0.01) H 9 1S( 0.75) H 10 1S( 0.77) N 11 [core]2S( 1.37)2p( 4.46)3p( 0.01) H 12 1S( 0.61) H 13 1S( 0.61) H 14 1S( 0.77) H 15 1S( 0.76) H 16 1S( 0.77) H 17 1S( 0.80) H 18 1S( 0.80) 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 62.75702 3.24298 9 20 0 4 3 4 0.48 2(2) 1.90 62.75702 3.24298 9 20 0 4 3 4 0.48 3(1) 1.80 62.56852 3.43148 9 18 0 6 3 3 0.48 4(2) 1.80 62.56852 3.43148 9 18 0 6 3 3 0.48 5(1) 1.70 63.86837 2.13163 9 20 0 4 1 3 0.39 6(2) 1.70 63.86837 2.13163 9 20 0 4 1 3 0.39 7(1) 1.60 64.47074 1.52926 9 21 0 3 0 3 0.42 8(2) 1.60 64.37530 1.62470 9 21 0 3 0 3 0.48 9(3) 1.60 63.86837 2.13163 9 20 0 4 1 3 0.39 10(4) 1.60 64.47074 1.52926 9 21 0 3 0 3 0.42 11(5) 1.60 64.37530 1.62470 9 21 0 3 0 3 0.48 12(6) 1.60 63.86837 2.13163 9 20 0 4 1 3 0.39 13(7) 1.60 64.47074 1.52926 9 21 0 3 0 3 0.42 14(8) 1.60 64.37530 1.62470 9 21 0 3 0 3 0.48 15(9) 1.60 63.86837 2.13163 9 20 0 4 1 3 0.39 16(1) 1.50 64.47074 1.52926 9 21 0 3 0 3 0.42 17(2) 1.50 64.37530 1.62470 9 21 0 3 0 3 0.48 18(3) 1.50 63.86837 2.13163 9 20 0 4 1 3 0.39 19(4) 1.50 64.47074 1.52926 9 21 0 3 0 3 0.42 20(5) 1.50 64.37530 1.62470 9 21 0 3 0 3 0.48 21(6) 1.50 63.86837 2.13163 9 20 0 4 1 3 0.39 22(7) 1.50 64.47074 1.52926 9 21 0 3 0 3 0.42 23(8) 1.50 64.37530 1.62470 9 21 0 3 0 3 0.48 24(9) 1.50 63.86837 2.13163 9 20 0 4 1 3 0.39 25(1) 1.60 64.47074 1.52926 9 21 0 3 0 3 0.42 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 17.99258 ( 99.959% of 18) Valence Lewis 46.47817 ( 96.830% of 48) ================== ============================ Total Lewis 64.47074 ( 97.683% of 66) ----------------------------------------------------- Valence non-Lewis 1.43501 ( 2.174% of 66) Rydberg non-Lewis 0.09425 ( 0.143% of 66) ================== ============================ Total non-Lewis 1.52926 ( 2.317% of 66) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99332) BD ( 1) C 1 - O 2 ( 32.21%) 0.5675* C 1 s( 21.25%)p 3.69( 78.49%)d 0.01( 0.26%) 0.0002 0.4598 -0.0337 -0.0019 -0.6045 -0.0072 0.6454 0.0533 0.0028 0.0003 -0.0437 -0.0002 0.0002 -0.0042 -0.0266 ( 67.79%) 0.8234* O 2 s( 28.40%)p 2.52( 71.54%)d 0.00( 0.07%) -0.0001 0.5329 -0.0070 -0.0000 0.5429 0.0194 -0.6482 0.0095 -0.0028 0.0001 -0.0131 -0.0000 0.0003 -0.0156 -0.0154 2. (1.99088) BD ( 1) C 1 - H 16 ( 61.38%) 0.7835* C 1 s( 26.03%)p 2.84( 73.90%)d 0.00( 0.07%) -0.0001 0.5101 -0.0058 -0.0003 0.7778 -0.0151 0.3658 -0.0032 0.0024 -0.0001 0.0195 0.0001 0.0001 0.0146 -0.0116 ( 38.62%) 0.6214* H 16 s(100.00%) 1.0000 0.0009 3. (1.99604) BD ( 1) C 1 - H 17 ( 60.58%) 0.7783* C 1 s( 26.38%)p 2.79( 73.54%)d 0.00( 0.07%) -0.0001 -0.5135 -0.0112 -0.0006 0.1150 -0.0190 0.4749 -0.0007 -0.7045 -0.0000 -0.0054 0.0038 0.0214 0.0069 -0.0136 ( 39.42%) 0.6278* H 17 s(100.00%) -1.0000 -0.0052 4. (1.99605) BD ( 1) C 1 - H 18 ( 60.62%) 0.7786* C 1 s( 26.41%)p 2.78( 73.52%)d 0.00( 0.07%) -0.0001 -0.5137 -0.0113 -0.0006 0.1140 -0.0190 0.4680 -0.0008 0.7091 -0.0001 -0.0054 -0.0039 -0.0212 0.0067 -0.0140 ( 39.38%) 0.6275* H 18 s(100.00%) -1.0000 -0.0052 5. (1.99122) BD ( 1) O 2 - C 3 ( 67.35%) 0.8206* O 2 s( 32.63%)p 2.06( 67.30%)d 0.00( 0.07%) 0.0000 -0.5712 0.0010 0.0001 0.7962 0.0052 0.1976 -0.0043 0.0047 -0.0000 -0.0187 -0.0003 -0.0002 -0.0103 0.0152 ( 32.65%) 0.5714* C 3 s( 24.95%)p 3.00( 74.84%)d 0.01( 0.21%) 0.0002 -0.4990 0.0215 0.0054 -0.8515 -0.0297 -0.1459 -0.0325 -0.0046 -0.0003 -0.0153 -0.0005 -0.0001 -0.0367 0.0224 6. (1.98030) BD ( 1) C 3 - C 4 ( 49.90%) 0.7064* C 3 s( 38.21%)p 1.62( 61.76%)d 0.00( 0.03%) -0.0001 0.6180 0.0091 0.0014 -0.2332 0.0065 -0.7504 -0.0036 -0.0025 -0.0000 0.0098 -0.0000 0.0000 -0.0135 -0.0085 ( 50.10%) 0.7078* C 4 s( 34.44%)p 1.90( 65.52%)d 0.00( 0.04%) -0.0001 0.5868 -0.0034 0.0030 0.3386 0.0246 0.7348 0.0000 0.0013 0.0001 0.0122 0.0000 0.0001 -0.0114 -0.0124 7. (1.68057) BD ( 2) C 3 - C 4 ( 48.39%) 0.6956* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0004 0.0002 -0.0001 -0.0048 0.0002 -0.0021 -0.0002 0.9997 -0.0134 0.0001 -0.0151 -0.0139 0.0001 -0.0000 ( 51.61%) 0.7184* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 0.0004 0.0002 -0.0037 0.0002 0.0002 -0.0001 0.9997 -0.0093 -0.0001 -0.0007 0.0202 0.0000 0.0001 8. (1.97473) BD ( 1) C 3 - C 8 ( 50.32%) 0.7093* C 3 s( 36.65%)p 1.73( 63.31%)d 0.00( 0.04%) -0.0003 0.6054 0.0019 0.0012 -0.4663 0.0320 0.6438 0.0121 -0.0006 0.0000 -0.0158 -0.0001 0.0000 -0.0065 -0.0085 ( 49.68%) 0.7049* C 8 s( 34.34%)p 1.91( 65.62%)d 0.00( 0.04%) 0.0001 0.5859 -0.0066 0.0024 0.5191 0.0298 -0.6212 0.0059 0.0012 0.0001 -0.0165 0.0001 -0.0001 -0.0044 -0.0123 9. (1.97353) BD ( 1) C 4 - C 5 ( 50.22%) 0.7087* C 4 s( 35.88%)p 1.79( 64.08%)d 0.00( 0.04%) -0.0002 0.5989 -0.0115 -0.0003 -0.7918 -0.0122 -0.1130 -0.0307 -0.0028 -0.0001 0.0007 -0.0000 0.0000 0.0151 -0.0115 ( 49.78%) 0.7055* C 5 s( 35.76%)p 1.80( 64.20%)d 0.00( 0.04%) -0.0001 0.5979 -0.0118 -0.0002 0.7943 0.0209 0.0992 -0.0285 0.0046 -0.0001 0.0070 0.0002 0.0001 0.0143 -0.0114 10. (1.97862) BD ( 1) C 4 - H 15 ( 61.84%) 0.7864* C 4 s( 29.64%)p 2.37( 70.31%)d 0.00( 0.05%) -0.0003 0.5443 0.0115 -0.0024 0.5070 -0.0150 -0.6677 0.0019 0.0021 -0.0002 -0.0181 0.0002 -0.0002 -0.0047 -0.0124 ( 38.16%) 0.6178* H 15 s(100.00%) 1.0000 0.0012 11. (1.97497) BD ( 1) C 5 - C 6 ( 49.31%) 0.7022* C 5 s( 35.11%)p 1.85( 64.85%)d 0.00( 0.04%) 0.0001 0.5925 -0.0046 0.0025 -0.5220 -0.0259 0.6126 -0.0067 0.0044 -0.0003 -0.0160 -0.0001 0.0001 -0.0038 -0.0120 ( 50.69%) 0.7119* C 6 s( 35.96%)p 1.78( 64.00%)d 0.00( 0.03%) -0.0002 0.5996 0.0071 0.0011 0.4703 -0.0195 -0.6468 -0.0085 0.0066 -0.0010 -0.0151 0.0002 0.0000 -0.0047 -0.0098 12. (1.66516) BD ( 2) C 5 - C 6 ( 52.39%) 0.7238* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 -0.0018 0.0030 0.0007 -0.0034 0.0011 -0.0084 -0.0016 0.9997 -0.0097 -0.0000 -0.0034 0.0188 0.0002 0.0005 ( 47.61%) 0.6900* C 6 s( 0.01%)p99.99( 99.95%)d 3.71( 0.04%) 0.0001 0.0072 0.0078 0.0003 -0.0243 0.0061 -0.0009 0.0018 0.9993 -0.0159 0.0000 0.0184 -0.0088 0.0001 0.0008 13. (1.98060) BD ( 1) C 5 - H 14 ( 61.49%) 0.7842* C 5 s( 29.10%)p 2.44( 70.85%)d 0.00( 0.05%) 0.0003 -0.5392 -0.0130 0.0019 0.3079 -0.0117 0.7832 -0.0083 0.0067 0.0013 -0.0133 0.0000 0.0002 0.0137 0.0125 ( 38.51%) 0.6206* H 14 s(100.00%) -1.0000 -0.0015 14. (1.97448) BD ( 1) C 6 - C 7 ( 50.69%) 0.7120* C 6 s( 35.51%)p 1.82( 64.46%)d 0.00( 0.04%) -0.0002 0.5958 0.0078 0.0011 0.2758 -0.0212 0.7537 0.0022 0.0031 -0.0010 0.0103 0.0001 0.0001 -0.0122 -0.0100 ( 49.31%) 0.7022* C 7 s( 34.74%)p 1.88( 65.22%)d 0.00( 0.04%) 0.0000 0.5894 -0.0045 0.0022 -0.3361 -0.0269 -0.7338 -0.0004 -0.0006 -0.0002 0.0117 -0.0002 -0.0002 -0.0117 -0.0120 15. (1.99208) BD ( 1) C 6 - N 11 ( 40.57%) 0.6369* C 6 s( 28.37%)p 2.52( 71.53%)d 0.00( 0.10%) -0.0001 0.5322 -0.0217 -0.0030 -0.8370 -0.0304 -0.1148 -0.0042 -0.0240 -0.0073 0.0070 0.0009 0.0003 0.0253 -0.0167 ( 59.43%) 0.7709* N 11 s( 35.81%)p 1.79( 64.14%)d 0.00( 0.05%) 0.0001 0.5984 0.0013 0.0008 0.7931 0.0077 0.1076 0.0010 0.0265 -0.0028 0.0035 0.0124 0.0019 0.0133 -0.0133 16. (1.97547) BD ( 1) C 7 - C 8 ( 50.08%) 0.7077* C 7 s( 36.06%)p 1.77( 63.90%)d 0.00( 0.04%) -0.0001 0.6004 -0.0103 0.0002 0.7895 0.0112 0.1202 0.0330 0.0038 -0.0001 0.0015 0.0003 -0.0000 0.0159 -0.0113 ( 49.92%) 0.7065* C 8 s( 35.98%)p 1.78( 63.98%)d 0.00( 0.04%) -0.0001 0.5998 -0.0112 -0.0000 -0.7931 -0.0200 -0.0976 0.0300 -0.0036 -0.0001 0.0075 -0.0000 0.0000 0.0138 -0.0112 17. (1.73550) BD ( 2) C 7 - C 8 ( 51.00%) 0.7141* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0002 0.0018 0.0003 -0.0049 0.0016 0.0011 0.0003 0.9997 -0.0100 -0.0003 0.0187 -0.0070 -0.0001 0.0007 ( 49.00%) 0.7000* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0004 0.0009 0.0002 -0.0046 0.0005 -0.0023 0.0004 0.9997 -0.0106 0.0001 -0.0171 -0.0128 0.0001 -0.0001 18. (1.98067) BD ( 1) C 7 - H 10 ( 61.58%) 0.7847* C 7 s( 29.15%)p 2.43( 70.79%)d 0.00( 0.05%) -0.0003 0.5398 0.0120 -0.0020 -0.5120 0.0141 0.6675 -0.0041 -0.0032 -0.0014 -0.0185 -0.0001 0.0000 -0.0045 -0.0125 ( 38.42%) 0.6199* H 10 s(100.00%) 1.0000 0.0015 19. (1.97907) BD ( 1) C 8 - H 9 ( 62.27%) 0.7891* C 8 s( 29.65%)p 2.37( 70.30%)d 0.00( 0.05%) -0.0003 0.5443 0.0136 -0.0021 0.3157 -0.0084 0.7766 -0.0114 0.0035 -0.0002 0.0137 0.0001 0.0002 -0.0124 -0.0122 ( 37.73%) 0.6143* H 9 s(100.00%) 1.0000 0.0018 20. (1.98883) BD ( 1) N 11 - H 12 ( 69.68%) 0.8348* N 11 s( 24.99%)p 3.00( 74.94%)d 0.00( 0.07%) -0.0002 0.4999 -0.0020 -0.0009 -0.2842 -0.0256 -0.7568 -0.0148 0.3081 -0.0031 0.0051 -0.0081 -0.0223 -0.0113 -0.0021 ( 30.32%) 0.5506* H 12 s(100.00%) 1.0000 -0.0027 21. (1.98851) BD ( 1) N 11 - H 13 ( 69.70%) 0.8349* N 11 s( 24.94%)p 3.01( 74.99%)d 0.00( 0.07%) -0.0002 0.4994 -0.0021 -0.0009 -0.4745 -0.0287 0.6434 0.0077 0.3313 -0.0026 -0.0097 -0.0140 0.0197 -0.0065 -0.0009 ( 30.30%) 0.5505* H 13 s(100.00%) 1.0000 -0.0028 22. (1.99943) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 23. (1.99975) CR ( 1) O 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 24. (1.99876) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -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 25. (1.99903) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 26. (1.99904) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0003 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 27. (1.99896) CR ( 1) C 6 s(100.00%) 1.0000 0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 28. (1.99904) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 0.0003 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 29. (1.99904) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 0.0003 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 30. (1.99953) CR ( 1) N 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 31. (1.96337) LP ( 1) O 2 s( 38.95%)p 1.57( 60.99%)d 0.00( 0.06%) -0.0002 0.6241 0.0038 -0.0002 0.2651 -0.0036 0.7346 -0.0036 0.0050 -0.0001 -0.0146 -0.0001 -0.0002 0.0174 0.0078 32. (1.85327) LP ( 2) O 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0011 0.0000 0.0000 -0.0035 0.0000 -0.0064 0.0000 0.9995 -0.0025 0.0002 -0.0119 -0.0274 -0.0001 -0.0004 33. (1.87092) LP ( 1) N 11 s( 14.17%)p 6.05( 85.76%)d 0.00( 0.07%) 0.0004 0.3765 0.0022 0.0011 -0.2518 0.0064 -0.0193 0.0002 -0.8903 0.0333 -0.0006 -0.0138 -0.0013 -0.0027 -0.0224 34. (0.00236) RY*( 1) C 1 s( 20.36%)p 2.46( 50.04%)d 1.45( 29.60%) -0.0000 0.0064 0.4473 -0.0586 -0.0052 0.5990 0.0524 -0.3726 0.0004 -0.0014 0.0335 -0.0035 0.0065 -0.5394 0.0622 35. (0.00163) RY*( 2) C 1 s( 0.74%)p99.99( 94.80%)d 6.05( 4.46%) 0.0000 -0.0252 -0.0260 0.0778 0.0426 0.4100 -0.0183 0.8819 0.0003 0.0063 -0.0891 -0.0101 0.0131 -0.1904 0.0120 36. (0.00158) RY*( 3) C 1 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 -0.0004 -0.0002 0.0007 0.0007 0.0071 0.0000 0.0118 -0.0211 0.0054 -0.0036 0.5896 -0.8071 -0.0148 -0.0049 37. (0.00039) RY*( 4) C 1 s( 9.34%)p 2.58( 24.11%)d 7.13( 66.55%) -0.0000 0.0004 0.2973 0.0707 -0.0136 0.4875 0.0193 -0.0440 0.0001 -0.0310 0.0270 0.0088 -0.0052 0.8152 0.0083 38. (0.00027) RY*( 5) C 1 s( 0.01%)p99.99( 95.36%)d99.99( 4.63%) -0.0000 0.0000 0.0102 0.0033 -0.0004 0.0134 0.0008 -0.0076 -0.0046 0.9764 0.0025 -0.1754 -0.1219 0.0257 0.0008 39. (0.00003) RY*( 6) C 1 s( 14.26%)p 0.27( 3.80%)d 5.75( 81.95%) 40. (0.00000) RY*( 7) C 1 s( 0.00%)p 1.00( 4.61%)d20.69( 95.39%) 41. (0.00000) RY*( 8) C 1 s( 58.04%)p 0.46( 26.49%)d 0.27( 15.47%) 42. (0.00000) RY*( 9) C 1 s( 96.40%)p 0.01( 1.11%)d 0.03( 2.49%) 43. (0.00000) RY*(10) C 1 s( 0.79%)p 0.21( 0.16%)d99.99( 99.05%) 44. (0.00270) RY*( 1) O 2 s( 20.05%)p 3.52( 70.62%)d 0.47( 9.33%) -0.0000 0.0101 0.4474 -0.0173 0.0066 -0.2721 -0.0100 -0.7950 -0.0001 0.0052 0.1787 -0.0003 0.0002 -0.2405 0.0593 45. (0.00240) RY*( 2) O 2 s( 0.00%)p 1.00( 97.26%)d 0.03( 2.74%) -0.0000 0.0001 0.0061 0.0010 0.0000 0.0002 -0.0001 -0.0019 0.0025 -0.9862 0.0011 0.0552 0.1559 -0.0022 0.0029 46. (0.00057) RY*( 3) O 2 s( 8.55%)p 8.88( 75.95%)d 1.81( 15.50%) -0.0000 0.0037 0.2913 0.0265 -0.0003 -0.7500 -0.0061 0.4438 -0.0001 0.0010 -0.2793 -0.0061 -0.0002 -0.2666 0.0765 47. (0.00026) RY*( 4) O 2 s( 0.01%)p 0.64( 0.01%)d99.99( 99.98%) 0.0000 -0.0000 0.0101 0.0055 -0.0000 0.0034 0.0000 0.0052 0.0032 0.0060 -0.0037 0.9537 -0.3003 -0.0062 0.0030 48. (0.00016) RY*( 5) O 2 s( 67.51%)p 0.27( 18.54%)d 0.21( 13.95%) 0.0000 -0.0029 0.7725 0.2798 0.0077 0.2981 -0.0011 0.3106 -0.0001 0.0039 0.2763 -0.0091 0.0020 0.2458 -0.0519 49. (0.00008) RY*( 6) O 2 s( 41.26%)p 0.47( 19.23%)d 0.96( 39.52%) 50. (0.00004) RY*( 7) O 2 s( 54.20%)p 0.14( 7.59%)d 0.70( 38.21%) 51. (0.00001) RY*( 8) O 2 s( 0.01%)p 1.00( 2.82%)d34.44( 97.17%) 52. (0.00001) RY*( 9) O 2 s( 5.51%)p 1.23( 6.78%)d15.93( 87.71%) 53. (0.00001) RY*(10) O 2 s( 2.92%)p 0.50( 1.46%)d32.74( 95.62%) 54. (0.00709) RY*( 1) C 3 s( 1.03%)p94.09( 97.16%)d 1.75( 1.81%) 0.0000 0.0388 0.0707 -0.0618 0.0192 -0.6034 0.0251 -0.7787 0.0000 -0.0063 0.1028 0.0004 -0.0002 0.0857 -0.0140 55. (0.00451) RY*( 2) C 3 s( 0.02%)p99.99( 86.04%)d99.99( 13.94%) 0.0000 0.0109 -0.0044 -0.0050 -0.0193 -0.7026 0.0087 0.6053 0.0002 -0.0023 0.3500 0.0049 0.0039 0.1248 -0.0361 56. (0.00213) RY*( 3) C 3 s( 0.00%)p 1.00( 0.31%)d99.99( 99.69%) -0.0000 0.0001 0.0052 0.0017 0.0001 0.0011 -0.0000 -0.0023 0.0191 0.0519 -0.0063 0.9560 0.2878 -0.0077 0.0091 57. (0.00157) RY*( 4) C 3 s( 54.68%)p 0.02( 0.91%)d 0.81( 44.41%) -0.0000 0.0027 0.7377 -0.0516 0.0286 0.0891 0.0169 -0.0045 0.0001 0.0060 0.3934 -0.0080 0.0041 -0.5334 0.0682 58. (0.00071) RY*( 5) C 3 s( 0.00%)p 1.00( 10.16%)d 8.85( 89.84%) 0.0000 0.0001 0.0040 -0.0010 0.0001 -0.0041 0.0001 0.0011 -0.0045 0.3186 -0.0005 0.2574 -0.9122 -0.0026 -0.0002 59. (0.00057) RY*( 6) C 3 s( 0.01%)p 1.00( 89.58%)d 0.12( 10.42%) -0.0000 -0.0000 0.0070 0.0014 0.0004 0.0056 0.0001 0.0037 -0.0147 -0.9463 0.0013 0.1392 -0.2912 -0.0032 0.0024 60. (0.00025) RY*( 7) C 3 s( 19.54%)p 0.58( 11.30%)d 3.54( 69.16%) -0.0000 0.0184 0.4133 0.1559 0.0287 -0.3023 -0.0034 0.1442 0.0001 -0.0001 -0.8051 -0.0099 0.0009 -0.0619 0.1987 61. (0.00014) RY*( 8) C 3 s( 27.64%)p 0.14( 3.92%)d 2.48( 68.44%) 0.0000 -0.0137 0.5218 0.0623 -0.0243 0.1963 -0.0071 -0.0055 -0.0003 0.0025 0.1076 0.0049 0.0013 0.8084 -0.1387 62. (0.00008) RY*( 9) C 3 s( 76.09%)p 0.01( 0.54%)d 0.31( 23.37%) 63. (0.00001) RY*(10) C 3 s( 21.17%)p 0.01( 0.22%)d 3.71( 78.61%) 64. (0.00371) RY*( 1) C 4 s( 0.15%)p99.99( 93.02%)d45.92( 6.83%) -0.0000 -0.0133 0.0253 0.0259 0.0191 0.4093 -0.0154 -0.8729 -0.0000 0.0069 0.2586 -0.0037 -0.0008 0.0068 0.0370 65. (0.00273) RY*( 2) C 4 s( 0.09%)p99.99( 98.41%)d17.32( 1.50%) 0.0000 0.0087 0.0276 0.0054 -0.0182 0.8947 -0.0267 0.4273 -0.0001 0.0033 0.0191 -0.0034 -0.0023 0.1208 0.0079 66. (0.00082) RY*( 3) C 4 s( 0.13%)p99.99( 26.82%)d99.99( 73.05%) 0.0000 0.0002 0.0356 0.0001 -0.0006 -0.0081 0.0005 0.0038 0.0132 0.5177 -0.0027 -0.7307 -0.4434 -0.0046 -0.0054 67. (0.00055) RY*( 4) C 4 s( 0.09%)p99.99( 69.25%)d99.99( 30.66%) 0.0000 -0.0003 0.0296 0.0068 -0.0004 0.0029 0.0006 -0.0052 0.0014 -0.8321 -0.0081 -0.3095 -0.4590 -0.0033 -0.0081 68. (0.00035) RY*( 5) C 4 s( 93.96%)p 0.00( 0.04%)d 0.06( 5.99%) 0.0000 0.0012 0.9629 0.1114 -0.0177 0.0024 0.0088 -0.0036 -0.0011 0.0062 -0.1063 0.0317 0.0356 -0.2093 -0.0503 69. (0.00008) RY*( 6) C 4 s( 4.78%)p 0.30( 1.42%)d19.61( 93.80%) 70. (0.00004) RY*( 7) C 4 s( 71.97%)p 0.00( 0.18%)d 0.39( 27.85%) 71. (0.00004) RY*( 8) C 4 s( 2.03%)p 3.41( 6.91%)d44.91( 91.07%) 72. (0.00003) RY*( 9) C 4 s( 0.01%)p 1.00( 4.02%)d23.88( 95.98%) 73. (0.00001) RY*(10) C 4 s( 26.84%)p 0.00( 0.05%)d 2.72( 73.10%) 74. (0.00445) RY*( 1) C 5 s( 0.07%)p99.99( 93.47%)d94.42( 6.46%) 0.0000 -0.0117 0.0144 0.0184 -0.0088 -0.4192 -0.0266 -0.8704 -0.0012 0.0247 -0.1863 -0.0106 0.0031 0.1700 0.0297 75. (0.00287) RY*( 2) C 5 s( 0.06%)p99.99( 98.04%)d31.41( 1.90%) -0.0000 -0.0101 0.0011 0.0224 -0.0303 0.8923 0.0137 -0.4273 -0.0020 -0.0200 -0.0983 -0.0092 0.0064 -0.0959 -0.0003 76. (0.00070) RY*( 3) C 5 s( 0.95%)p34.38( 32.83%)d69.34( 66.22%) 0.0000 -0.0002 0.0963 0.0167 0.0020 -0.0208 0.0018 0.0008 -0.0122 -0.5724 0.0203 -0.7892 0.1974 -0.0051 0.0017 77. (0.00057) RY*( 4) C 5 s( 0.98%)p64.79( 63.31%)d36.55( 35.71%) 0.0000 0.0010 0.0947 0.0282 0.0009 0.0219 0.0008 0.0293 -0.0009 0.7948 -0.0284 -0.4760 0.3592 0.0144 -0.0239 78. (0.00034) RY*( 5) C 5 s( 95.87%)p 0.00( 0.13%)d 0.04( 3.99%) 0.0000 0.0025 0.9741 0.0996 0.0144 -0.0193 0.0137 0.0060 -0.0018 -0.0232 -0.0437 0.1275 -0.0425 -0.1407 -0.0119 79. (0.00007) RY*( 6) C 5 s( 5.19%)p 0.35( 1.79%)d17.93( 93.02%) 80. (0.00004) RY*( 7) C 5 s( 63.37%)p 0.01( 0.88%)d 0.56( 35.75%) 81. (0.00003) RY*( 8) C 5 s( 0.66%)p 5.51( 3.63%)d99.99( 95.72%) 82. (0.00002) RY*( 9) C 5 s( 1.10%)p 5.25( 5.77%)d84.70( 93.13%) 83. (0.00001) RY*(10) C 5 s( 31.79%)p 0.01( 0.28%)d 2.14( 67.92%) 84. (0.00451) RY*( 1) C 6 s( 0.09%)p99.99( 93.65%)d71.34( 6.26%) -0.0000 -0.0063 0.0287 0.0041 0.0003 -0.2982 -0.0028 0.9205 0.0002 -0.0175 -0.2482 -0.0237 -0.0047 0.0194 0.0064 85. (0.00439) RY*( 2) C 6 s( 1.93%)p45.82( 88.58%)d 4.91( 9.48%) -0.0000 -0.0362 0.1331 0.0177 -0.0014 -0.8863 -0.0002 -0.2985 0.0057 -0.1059 -0.0267 -0.1280 -0.0084 -0.2768 0.0323 86. (0.00188) RY*( 3) C 6 s( 7.66%)p 0.50( 3.80%)d11.56( 88.54%) -0.0000 -0.0036 0.2722 -0.0502 -0.0041 -0.0643 -0.0006 -0.0112 -0.0217 -0.1823 -0.0127 0.9402 0.0312 -0.0191 0.0008 87. (0.00094) RY*( 4) C 6 s( 18.14%)p 4.12( 74.74%)d 0.39( 7.11%) -0.0000 0.0083 0.3985 -0.1503 -0.0218 0.0294 -0.0030 -0.0009 0.0091 0.8637 -0.0785 0.0403 -0.0068 -0.2494 0.0332 88. (0.00067) RY*( 5) C 6 s( 0.20%)p 0.35( 0.07%)d99.99( 99.73%) -0.0000 0.0003 0.0439 -0.0080 -0.0015 0.0091 0.0015 -0.0177 0.0090 -0.0147 -0.0835 -0.0492 0.9938 0.0175 0.0036 89. (0.00028) RY*( 6) C 6 s( 56.44%)p 0.40( 22.51%)d 0.37( 21.05%) 0.0000 0.0133 0.7509 -0.0207 -0.0227 0.2346 -0.0098 0.1089 -0.0096 -0.3968 0.2475 -0.2790 -0.0286 -0.2396 0.1149 90. (0.00027) RY*( 7) C 6 s( 5.44%)p 1.51( 8.19%)d15.88( 86.37%) 0.0000 0.0043 0.2332 -0.0022 -0.0103 0.1118 0.0176 -0.2231 -0.0037 -0.1384 -0.8987 -0.0946 -0.1010 0.1859 0.0479 91. (0.00010) RY*( 8) C 6 s( 11.41%)p 0.62( 7.10%)d 7.14( 81.50%) -0.0000 -0.0115 0.3339 0.0497 0.0193 -0.2232 0.0029 -0.0375 0.0026 0.1390 0.2320 -0.0615 -0.0097 0.8695 -0.0343 92. (0.00007) RY*( 9) C 6 s( 73.53%)p 0.02( 1.28%)d 0.34( 25.20%) 93. (0.00001) RY*(10) C 6 s( 25.31%)p 0.01( 0.15%)d 2.95( 74.55%) 94. (0.00430) RY*( 1) C 7 s( 0.04%)p99.99( 93.24%)d99.99( 6.72%) 0.0000 -0.0116 0.0050 0.0138 -0.0148 -0.6815 0.0247 0.6830 0.0012 0.0242 0.2512 -0.0071 -0.0031 0.0540 0.0342 95. (0.00273) RY*( 2) C 7 s( 0.16%)p99.99( 97.78%)d12.95( 2.06%) -0.0000 -0.0107 0.0282 0.0261 -0.0247 0.7041 -0.0207 0.6935 -0.0015 -0.0122 0.0517 -0.0108 -0.0130 -0.1327 0.0025 96. (0.00066) RY*( 3) C 7 s( 1.19%)p 0.33( 0.39%)d82.77( 98.42%) -0.0000 0.0003 0.1051 0.0292 0.0021 -0.0068 -0.0007 -0.0192 0.0110 0.0579 -0.0050 -0.7930 -0.5959 0.0066 -0.0111 97. (0.00049) RY*( 4) C 7 s( 0.17%)p99.99( 94.68%)d30.06( 5.15%) 0.0000 0.0010 0.0365 0.0195 0.0000 0.0270 0.0006 -0.0188 0.0054 0.9724 0.0396 0.1770 -0.1333 -0.0193 -0.0219 98. (0.00027) RY*( 5) C 7 s( 96.62%)p 0.00( 0.44%)d 0.03( 2.94%) -0.0000 0.0020 0.9744 0.1293 0.0159 -0.0442 -0.0089 -0.0132 -0.0032 -0.0437 -0.0757 0.0824 0.0648 -0.1117 -0.0134 99. (0.00008) RY*( 6) C 7 s( 7.66%)p 0.27( 2.03%)d11.79( 90.31%) 100. (0.00003) RY*( 7) C 7 s( 90.64%)p 0.00( 0.41%)d 0.10( 8.95%) 101. (0.00003) RY*( 8) C 7 s( 0.04%)p99.99( 4.63%)d99.99( 95.33%) 102. (0.00002) RY*( 9) C 7 s( 3.24%)p 1.91( 6.19%)d27.95( 90.57%) 103. (0.00002) RY*(10) C 7 s( 0.29%)p 1.15( 0.34%)d99.99( 99.37%) 104. (0.00472) RY*( 1) C 8 s( 0.47%)p99.99( 94.35%)d11.03( 5.18%) 0.0000 -0.0109 0.0599 0.0314 0.0018 0.6010 0.0294 0.7625 -0.0006 0.0073 -0.1607 -0.0043 0.0001 0.1587 0.0274 105. (0.00331) RY*( 2) C 8 s( 0.01%)p99.99( 98.18%)d99.99( 1.80%) 0.0000 0.0080 0.0067 -0.0032 -0.0355 0.7874 0.0065 -0.6005 -0.0003 0.0019 0.1291 -0.0006 0.0010 0.0344 -0.0136 106. (0.00072) RY*( 3) C 8 s( 0.39%)p10.76( 4.24%)d99.99( 95.36%) 0.0000 0.0001 0.0626 0.0051 -0.0005 -0.0042 -0.0013 -0.0032 -0.0131 -0.2055 0.0031 -0.9059 0.3645 -0.0036 -0.0101 107. (0.00053) RY*( 4) C 8 s( 0.14%)p99.99( 92.30%)d53.40( 7.56%) 0.0000 0.0004 0.0375 -0.0034 -0.0006 -0.0074 -0.0005 -0.0081 0.0045 0.9607 -0.0077 -0.2557 -0.1004 -0.0051 -0.0002 108. (0.00042) RY*( 5) C 8 s( 97.36%)p 0.00( 0.30%)d 0.02( 2.34%) 0.0000 0.0019 0.9818 0.0984 -0.0118 -0.0287 -0.0171 -0.0340 -0.0004 -0.0239 -0.0124 0.0662 -0.0227 -0.1111 -0.0777 109. (0.00010) RY*( 6) C 8 s( 0.64%)p 3.34( 2.15%)d99.99( 97.20%) 110. (0.00003) RY*( 7) C 8 s( 99.83%)p 0.00( 0.10%)d 0.00( 0.08%) 111. (0.00003) RY*( 8) C 8 s( 0.00%)p 1.00( 3.44%)d28.09( 96.56%) 112. (0.00002) RY*( 9) C 8 s( 0.75%)p 6.28( 4.70%)d99.99( 94.55%) 113. (0.00002) RY*(10) C 8 s( 0.43%)p 0.88( 0.38%)d99.99( 99.19%) 114. (0.00125) RY*( 1) H 9 s(100.00%) -0.0018 1.0000 115. (0.00102) RY*( 1) H 10 s(100.00%) -0.0015 1.0000 116. (0.00194) RY*( 1) N 11 s( 3.33%)p24.87( 82.90%)d 4.13( 13.77%) 0.0000 -0.0008 0.1825 -0.0047 -0.0043 0.1504 0.0007 -0.1382 0.0293 0.8868 -0.0561 0.3631 0.0452 0.0117 0.0227 117. (0.00175) RY*( 2) N 11 s( 0.08%)p99.99( 85.70%)d99.99( 14.23%) 0.0000 0.0000 0.0275 0.0002 0.0007 -0.0987 -0.0108 0.9082 0.0042 0.1495 0.3571 0.0640 0.0133 -0.1022 0.0041 118. (0.00020) RY*( 3) N 11 s( 12.64%)p 6.76( 85.45%)d 0.15( 1.91%) -0.0000 -0.0211 0.3302 -0.1299 0.0237 -0.9101 0.0034 -0.1196 -0.0151 0.1056 0.0244 -0.0866 -0.0117 0.0855 -0.0597 119. (0.00002) RY*( 4) N 11 s( 13.07%)p 0.35( 4.61%)d 6.30( 82.33%) 120. (0.00002) RY*( 5) N 11 s( 7.01%)p 0.06( 0.41%)d13.20( 92.58%) 121. (0.00001) RY*( 6) N 11 s( 0.86%)p16.36( 14.09%)d98.79( 85.05%) 122. (0.00001) RY*( 7) N 11 s( 0.19%)p73.79( 14.25%)d99.99( 85.56%) 123. (0.00001) RY*( 8) N 11 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 124. (0.00000) RY*( 9) N 11 s( 84.92%)p 0.01( 0.72%)d 0.17( 14.36%) 125. (0.00000) RY*(10) N 11 s( 77.98%)p 0.15( 11.78%)d 0.13( 10.24%) 126. (0.00136) RY*( 1) H 12 s(100.00%) 0.0027 1.0000 127. (0.00136) RY*( 1) H 13 s(100.00%) 0.0028 1.0000 128. (0.00104) RY*( 1) H 14 s(100.00%) -0.0015 1.0000 129. (0.00089) RY*( 1) H 15 s(100.00%) -0.0012 1.0000 130. (0.00056) RY*( 1) H 16 s(100.00%) -0.0009 1.0000 131. (0.00206) RY*( 1) H 17 s(100.00%) -0.0052 1.0000 132. (0.00206) RY*( 1) H 18 s(100.00%) -0.0052 1.0000 133. (0.00756) BD*( 1) C 1 - O 2 ( 67.79%) 0.8234* C 1 s( 21.25%)p 3.69( 78.49%)d 0.01( 0.26%) 0.0002 0.4598 -0.0337 -0.0019 -0.6045 -0.0072 0.6454 0.0533 0.0028 0.0003 -0.0437 -0.0002 0.0002 -0.0042 -0.0266 ( 32.21%) -0.5675* O 2 s( 28.40%)p 2.52( 71.54%)d 0.00( 0.07%) -0.0001 0.5329 -0.0070 -0.0000 0.5429 0.0194 -0.6482 0.0095 -0.0028 0.0001 -0.0131 -0.0000 0.0003 -0.0156 -0.0154 134. (0.00808) BD*( 1) C 1 - H 16 ( 38.62%) 0.6214* C 1 s( 26.03%)p 2.84( 73.90%)d 0.00( 0.07%) 0.0001 -0.5101 0.0058 0.0003 -0.7778 0.0151 -0.3658 0.0032 -0.0024 0.0001 -0.0195 -0.0001 -0.0001 -0.0146 0.0116 ( 61.38%) -0.7835* H 16 s(100.00%) -1.0000 -0.0009 135. (0.02171) BD*( 1) C 1 - H 17 ( 39.42%) 0.6278* C 1 s( 26.38%)p 2.79( 73.54%)d 0.00( 0.07%) 0.0001 0.5135 0.0112 0.0006 -0.1150 0.0190 -0.4749 0.0007 0.7045 0.0000 0.0054 -0.0038 -0.0214 -0.0069 0.0136 ( 60.58%) -0.7783* H 17 s(100.00%) 1.0000 0.0052 136. (0.02161) BD*( 1) C 1 - H 18 ( 39.38%) 0.6275* C 1 s( 26.41%)p 2.78( 73.52%)d 0.00( 0.07%) 0.0001 0.5137 0.0113 0.0006 -0.1140 0.0190 -0.4680 0.0008 -0.7091 0.0001 0.0054 0.0039 0.0212 -0.0067 0.0140 ( 60.62%) -0.7786* H 18 s(100.00%) 1.0000 0.0052 137. (0.02949) BD*( 1) O 2 - C 3 ( 32.65%) 0.5714* O 2 s( 32.63%)p 2.06( 67.30%)d 0.00( 0.07%) -0.0000 0.5712 -0.0010 -0.0001 -0.7962 -0.0052 -0.1976 0.0043 -0.0047 0.0000 0.0187 0.0003 0.0002 0.0103 -0.0152 ( 67.35%) -0.8206* C 3 s( 24.95%)p 3.00( 74.84%)d 0.01( 0.21%) -0.0002 0.4990 -0.0215 -0.0054 0.8515 0.0297 0.1459 0.0325 0.0046 0.0003 0.0153 0.0005 0.0001 0.0367 -0.0224 138. (0.02798) BD*( 1) C 3 - C 4 ( 50.10%) 0.7078* C 3 s( 38.21%)p 1.62( 61.76%)d 0.00( 0.03%) -0.0001 0.6180 0.0091 0.0014 -0.2332 0.0065 -0.7504 -0.0036 -0.0025 -0.0000 0.0098 -0.0000 0.0000 -0.0135 -0.0085 ( 49.90%) -0.7064* C 4 s( 34.44%)p 1.90( 65.52%)d 0.00( 0.04%) -0.0001 0.5868 -0.0034 0.0030 0.3386 0.0246 0.7348 0.0000 0.0013 0.0001 0.0122 0.0000 0.0001 -0.0114 -0.0124 139. (0.40551) BD*( 2) C 3 - C 4 ( 51.61%) 0.7184* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0004 0.0002 -0.0001 -0.0048 0.0002 -0.0021 -0.0002 0.9997 -0.0134 0.0001 -0.0151 -0.0139 0.0001 -0.0000 ( 48.39%) -0.6956* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0002 0.0004 0.0002 -0.0037 0.0002 0.0002 -0.0001 0.9997 -0.0093 -0.0001 -0.0007 0.0202 0.0000 0.0001 140. (0.02215) BD*( 1) C 3 - C 8 ( 49.68%) 0.7049* C 3 s( 36.65%)p 1.73( 63.31%)d 0.00( 0.04%) 0.0003 -0.6054 -0.0019 -0.0012 0.4663 -0.0320 -0.6438 -0.0121 0.0006 -0.0000 0.0158 0.0001 -0.0000 0.0065 0.0085 ( 50.32%) -0.7093* C 8 s( 34.34%)p 1.91( 65.62%)d 0.00( 0.04%) -0.0001 -0.5859 0.0066 -0.0024 -0.5191 -0.0298 0.6212 -0.0059 -0.0012 -0.0001 0.0165 -0.0001 0.0001 0.0044 0.0123 141. (0.01255) BD*( 1) C 4 - C 5 ( 49.78%) 0.7055* C 4 s( 35.88%)p 1.79( 64.08%)d 0.00( 0.04%) 0.0002 -0.5989 0.0115 0.0003 0.7918 0.0122 0.1130 0.0307 0.0028 0.0001 -0.0007 0.0000 -0.0000 -0.0151 0.0115 ( 50.22%) -0.7087* C 5 s( 35.76%)p 1.80( 64.20%)d 0.00( 0.04%) 0.0001 -0.5979 0.0118 0.0002 -0.7943 -0.0209 -0.0992 0.0285 -0.0046 0.0001 -0.0070 -0.0002 -0.0001 -0.0143 0.0114 142. (0.01240) BD*( 1) C 4 - H 15 ( 38.16%) 0.6178* C 4 s( 29.64%)p 2.37( 70.31%)d 0.00( 0.05%) 0.0003 -0.5443 -0.0115 0.0024 -0.5070 0.0150 0.6677 -0.0019 -0.0021 0.0002 0.0181 -0.0002 0.0002 0.0047 0.0124 ( 61.84%) -0.7864* H 15 s(100.00%) -1.0000 -0.0012 143. (0.02222) BD*( 1) C 5 - C 6 ( 50.69%) 0.7119* C 5 s( 35.11%)p 1.85( 64.85%)d 0.00( 0.04%) 0.0001 0.5925 -0.0046 0.0025 -0.5220 -0.0259 0.6126 -0.0067 0.0044 -0.0003 -0.0160 -0.0001 0.0001 -0.0038 -0.0120 ( 49.31%) -0.7022* C 6 s( 35.96%)p 1.78( 64.00%)d 0.00( 0.03%) -0.0002 0.5996 0.0071 0.0011 0.4703 -0.0195 -0.6468 -0.0085 0.0066 -0.0010 -0.0151 0.0002 0.0000 -0.0047 -0.0098 144. (0.39760) BD*( 2) C 5 - C 6 ( 47.61%) 0.6900* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0018 -0.0030 -0.0007 0.0034 -0.0011 0.0084 0.0016 -0.9997 0.0097 0.0000 0.0034 -0.0188 -0.0002 -0.0005 ( 52.39%) -0.7238* C 6 s( 0.01%)p99.99( 99.95%)d 3.71( 0.04%) -0.0001 -0.0072 -0.0078 -0.0003 0.0243 -0.0061 0.0009 -0.0018 -0.9993 0.0159 -0.0000 -0.0184 0.0088 -0.0001 -0.0008 145. (0.01220) BD*( 1) C 5 - H 14 ( 38.51%) 0.6206* C 5 s( 29.10%)p 2.44( 70.85%)d 0.00( 0.05%) -0.0003 0.5392 0.0130 -0.0019 -0.3079 0.0117 -0.7832 0.0083 -0.0067 -0.0013 0.0133 -0.0000 -0.0002 -0.0137 -0.0125 ( 61.49%) -0.7842* H 14 s(100.00%) 1.0000 0.0015 146. (0.02270) BD*( 1) C 6 - C 7 ( 49.31%) 0.7022* C 6 s( 35.51%)p 1.82( 64.46%)d 0.00( 0.04%) 0.0002 -0.5958 -0.0078 -0.0011 -0.2758 0.0212 -0.7537 -0.0022 -0.0031 0.0010 -0.0103 -0.0001 -0.0001 0.0122 0.0100 ( 50.69%) -0.7120* C 7 s( 34.74%)p 1.88( 65.22%)d 0.00( 0.04%) -0.0000 -0.5894 0.0045 -0.0022 0.3361 0.0269 0.7338 0.0004 0.0006 0.0002 -0.0117 0.0002 0.0002 0.0117 0.0120 147. (0.01820) BD*( 1) C 6 - N 11 ( 59.43%) 0.7709* C 6 s( 28.37%)p 2.52( 71.53%)d 0.00( 0.10%) -0.0001 0.5322 -0.0217 -0.0030 -0.8370 -0.0304 -0.1148 -0.0042 -0.0240 -0.0073 0.0070 0.0009 0.0003 0.0253 -0.0167 ( 40.57%) -0.6369* N 11 s( 35.81%)p 1.79( 64.14%)d 0.00( 0.05%) 0.0001 0.5984 0.0013 0.0008 0.7931 0.0077 0.1076 0.0010 0.0265 -0.0028 0.0035 0.0124 0.0019 0.0133 -0.0133 148. (0.01152) BD*( 1) C 7 - C 8 ( 49.92%) 0.7065* C 7 s( 36.06%)p 1.77( 63.90%)d 0.00( 0.04%) 0.0001 -0.6004 0.0103 -0.0002 -0.7895 -0.0112 -0.1202 -0.0330 -0.0038 0.0001 -0.0015 -0.0003 0.0000 -0.0159 0.0113 ( 50.08%) -0.7077* C 8 s( 35.98%)p 1.78( 63.98%)d 0.00( 0.04%) 0.0001 -0.5998 0.0112 0.0000 0.7931 0.0200 0.0976 -0.0300 0.0036 0.0001 -0.0075 0.0000 -0.0000 -0.0138 0.0112 149. (0.34366) BD*( 2) C 7 - C 8 ( 49.00%) 0.7000* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0002 -0.0018 -0.0003 0.0049 -0.0016 -0.0011 -0.0003 -0.9997 0.0100 0.0003 -0.0187 0.0070 0.0001 -0.0007 ( 51.00%) -0.7141* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0004 -0.0009 -0.0002 0.0046 -0.0005 0.0023 -0.0004 -0.9997 0.0106 -0.0001 0.0171 0.0128 -0.0001 0.0001 150. (0.01222) BD*( 1) C 7 - H 10 ( 38.42%) 0.6199* C 7 s( 29.15%)p 2.43( 70.79%)d 0.00( 0.05%) 0.0003 -0.5398 -0.0120 0.0020 0.5120 -0.0141 -0.6675 0.0041 0.0032 0.0014 0.0185 0.0001 -0.0000 0.0045 0.0125 ( 61.58%) -0.7847* H 10 s(100.00%) -1.0000 -0.0015 151. (0.01159) BD*( 1) C 8 - H 9 ( 37.73%) 0.6143* C 8 s( 29.65%)p 2.37( 70.30%)d 0.00( 0.05%) 0.0003 -0.5443 -0.0136 0.0021 -0.3157 0.0084 -0.7766 0.0114 -0.0035 0.0002 -0.0137 -0.0001 -0.0002 0.0124 0.0122 ( 62.27%) -0.7891* H 9 s(100.00%) -1.0000 -0.0018 152. (0.00698) BD*( 1) N 11 - H 12 ( 30.32%) 0.5506* N 11 s( 24.99%)p 3.00( 74.94%)d 0.00( 0.07%) 0.0002 -0.4999 0.0020 0.0009 0.2842 0.0256 0.7568 0.0148 -0.3081 0.0031 -0.0051 0.0081 0.0223 0.0113 0.0021 ( 69.68%) -0.8348* H 12 s(100.00%) -1.0000 0.0027 153. (0.00709) BD*( 1) N 11 - H 13 ( 30.30%) 0.5505* N 11 s( 24.94%)p 3.01( 74.99%)d 0.00( 0.07%) 0.0002 -0.4994 0.0021 0.0009 0.4745 0.0287 -0.6434 -0.0077 -0.3313 0.0026 0.0097 0.0140 -0.0197 0.0065 0.0009 ( 69.70%) -0.8349* H 13 s(100.00%) -1.0000 0.0028 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 89.8 24.3 89.8 25.4 1.1 -- -- -- 3. BD ( 1) C 1 - H 17 35.8 260.0 34.5 258.6 1.6 -- -- -- 4. BD ( 1) C 1 - H 18 144.7 260.0 146.1 258.5 1.6 -- -- -- 5. BD ( 1) O 2 - C 3 90.3 192.6 -- -- -- 89.7 11.4 1.2 6. BD ( 1) C 3 - C 4 90.1 247.6 90.2 253.3 5.7 89.9 63.7 3.9 7. BD ( 2) C 3 - C 4 90.1 247.6 179.7 26.5 90.1 0.2 179.3 89.9 8. BD ( 1) C 3 - C 8 90.1 128.6 90.0 123.5 5.1 89.9 311.7 3.2 9. BD ( 1) C 4 - C 5 90.2 187.7 90.2 190.1 2.5 89.7 5.0 2.7 11. BD ( 1) C 5 - C 6 90.1 129.0 89.7 132.1 3.2 89.6 304.5 4.5 12. BD ( 2) C 5 - C 6 90.1 129.0 0.6 256.9 90.5 1.1 177.2 90.6 14. BD ( 1) C 6 - C 7 89.9 67.0 89.8 71.4 4.4 90.1 243.7 3.3 15. BD ( 1) C 6 - N 11 92.9 187.7 -- -- -- 88.3 7.7 1.2 16. BD ( 1) C 7 - C 8 89.8 7.9 89.7 10.8 2.9 90.3 184.8 3.2 17. BD ( 2) C 7 - C 8 89.8 7.9 0.2 157.1 89.9 0.3 205.4 90.0 20. BD ( 1) N 11 - H 12 67.9 250.7 69.9 248.1 3.1 -- -- -- 21. BD ( 1) N 11 - H 13 66.4 125.2 68.2 127.7 3.0 -- -- -- 31. LP ( 1) O 2 -- -- 89.6 70.3 -- -- -- -- 32. LP ( 2) O 2 -- -- 0.4 241.3 -- -- -- -- 33. LP ( 1) N 11 -- -- 164.0 184.4 -- -- -- -- 139. BD*( 2) C 3 - C 4 90.1 247.6 179.7 26.5 90.1 0.2 179.3 89.9 144. BD*( 2) C 5 - C 6 90.1 129.0 0.6 256.9 90.5 1.1 177.2 90.6 149. BD*( 2) C 7 - C 8 89.8 7.9 0.2 157.1 89.9 0.3 205.4 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 - O 2 / 54. RY*( 1) C 3 1.55 1.78 0.047 1. BD ( 1) C 1 - O 2 / 55. RY*( 2) C 3 0.95 2.04 0.039 1. BD ( 1) C 1 - O 2 /140. BD*( 1) C 3 - C 8 2.73 1.39 0.055 2. BD ( 1) C 1 - H 16 / 44. RY*( 1) O 2 0.79 1.68 0.033 2. BD ( 1) C 1 - H 16 /137. BD*( 1) O 2 - C 3 3.45 0.90 0.050 3. BD ( 1) C 1 - H 17 / 45. RY*( 2) O 2 0.69 1.59 0.030 4. BD ( 1) C 1 - H 18 / 45. RY*( 2) O 2 0.70 1.59 0.030 5. BD ( 1) O 2 - C 3 / 35. RY*( 2) C 1 1.49 1.64 0.044 5. BD ( 1) O 2 - C 3 /104. RY*( 1) C 8 0.65 2.13 0.033 5. BD ( 1) O 2 - C 3 /134. BD*( 1) C 1 - H 16 0.74 1.33 0.028 5. BD ( 1) O 2 - C 3 /138. BD*( 1) C 3 - C 4 0.75 1.45 0.030 5. BD ( 1) O 2 - C 3 /141. BD*( 1) C 4 - C 5 1.04 1.46 0.035 5. BD ( 1) O 2 - C 3 /148. BD*( 1) C 7 - C 8 1.40 1.48 0.041 6. BD ( 1) C 3 - C 4 / 74. RY*( 1) C 5 0.71 1.97 0.034 6. BD ( 1) C 3 - C 4 / 75. RY*( 2) C 5 1.65 1.46 0.044 6. BD ( 1) C 3 - C 4 /104. RY*( 1) C 8 0.90 1.95 0.037 6. BD ( 1) C 3 - C 4 /105. RY*( 2) C 8 0.66 1.47 0.028 6. BD ( 1) C 3 - C 4 /140. BD*( 1) C 3 - C 8 3.76 1.27 0.062 6. BD ( 1) C 3 - C 4 /141. BD*( 1) C 4 - C 5 2.76 1.29 0.053 6. BD ( 1) C 3 - C 4 /142. BD*( 1) C 4 - H 15 1.30 1.17 0.035 6. BD ( 1) C 3 - C 4 /145. BD*( 1) C 5 - H 14 2.08 1.16 0.044 6. BD ( 1) C 3 - C 4 /151. BD*( 1) C 8 - H 9 1.97 1.18 0.043 7. BD ( 2) C 3 - C 4 / 45. RY*( 2) O 2 0.73 1.31 0.030 7. BD ( 2) C 3 - C 4 / 76. RY*( 3) C 5 1.11 1.76 0.043 7. BD ( 2) C 3 - C 4 /106. RY*( 3) C 8 0.54 2.15 0.033 7. BD ( 2) C 3 - C 4 /107. RY*( 4) C 8 0.89 0.96 0.028 7. BD ( 2) C 3 - C 4 /144. BD*( 2) C 5 - C 6 18.52 0.29 0.067 7. BD ( 2) C 3 - C 4 /149. BD*( 2) C 7 - C 8 19.21 0.29 0.067 8. BD ( 1) C 3 - C 8 / 44. RY*( 1) O 2 0.81 1.84 0.035 8. BD ( 1) C 3 - C 8 / 65. RY*( 2) C 4 1.12 1.53 0.037 8. BD ( 1) C 3 - C 8 / 94. RY*( 1) C 7 0.65 1.96 0.032 8. BD ( 1) C 3 - C 8 / 95. RY*( 2) C 7 1.73 1.45 0.045 8. BD ( 1) C 3 - C 8 /133. BD*( 1) C 1 - O 2 2.79 0.99 0.047 8. BD ( 1) C 3 - C 8 /138. BD*( 1) C 3 - C 4 3.60 1.26 0.060 8. BD ( 1) C 3 - C 8 /142. BD*( 1) C 4 - H 15 2.42 1.16 0.047 8. BD ( 1) C 3 - C 8 /148. BD*( 1) C 7 - C 8 2.48 1.29 0.051 8. BD ( 1) C 3 - C 8 /150. BD*( 1) C 7 - H 10 2.32 1.15 0.046 8. BD ( 1) C 3 - C 8 /151. BD*( 1) C 8 - H 9 1.13 1.17 0.032 9. BD ( 1) C 4 - C 5 / 55. RY*( 2) C 3 1.86 1.91 0.053 9. BD ( 1) C 4 - C 5 / 84. RY*( 1) C 6 1.43 1.70 0.044 9. BD ( 1) C 4 - C 5 / 85. RY*( 2) C 6 0.93 1.89 0.038 9. BD ( 1) C 4 - C 5 /137. BD*( 1) O 2 - C 3 4.83 1.05 0.064 9. BD ( 1) C 4 - C 5 /138. BD*( 1) C 3 - C 4 3.08 1.26 0.056 9. BD ( 1) C 4 - C 5 /142. BD*( 1) C 4 - H 15 1.33 1.15 0.035 9. BD ( 1) C 4 - C 5 /143. BD*( 1) C 5 - C 6 2.98 1.26 0.055 9. BD ( 1) C 4 - C 5 /145. BD*( 1) C 5 - H 14 1.19 1.15 0.033 9. BD ( 1) C 4 - C 5 /147. BD*( 1) C 6 - N 11 3.80 1.12 0.058 10. BD ( 1) C 4 - H 15 / 54. RY*( 1) C 3 0.81 1.49 0.031 10. BD ( 1) C 4 - H 15 / 74. RY*( 1) C 5 1.21 1.79 0.042 10. BD ( 1) C 4 - H 15 /138. BD*( 1) C 3 - C 4 0.88 1.09 0.028 10. BD ( 1) C 4 - H 15 /140. BD*( 1) C 3 - C 8 3.78 1.10 0.057 10. BD ( 1) C 4 - H 15 /141. BD*( 1) C 4 - C 5 0.99 1.11 0.030 10. BD ( 1) C 4 - H 15 /143. BD*( 1) C 5 - C 6 3.79 1.10 0.058 11. BD ( 1) C 5 - C 6 / 64. RY*( 1) C 4 1.25 1.96 0.044 11. BD ( 1) C 5 - C 6 / 65. RY*( 2) C 4 0.90 1.54 0.033 11. BD ( 1) C 5 - C 6 / 94. RY*( 1) C 7 0.65 1.96 0.032 11. BD ( 1) C 5 - C 6 / 95. RY*( 2) C 7 0.65 1.45 0.028 11. BD ( 1) C 5 - C 6 /117. RY*( 2) N 11 0.62 1.86 0.030 11. BD ( 1) C 5 - C 6 /141. BD*( 1) C 4 - C 5 2.68 1.28 0.052 11. BD ( 1) C 5 - C 6 /142. BD*( 1) C 4 - H 15 2.02 1.16 0.043 11. BD ( 1) C 5 - C 6 /145. BD*( 1) C 5 - H 14 1.13 1.15 0.032 11. BD ( 1) C 5 - C 6 /146. BD*( 1) C 6 - C 7 3.45 1.26 0.059 11. BD ( 1) C 5 - C 6 /147. BD*( 1) C 6 - N 11 1.11 1.12 0.032 11. BD ( 1) C 5 - C 6 /150. BD*( 1) C 7 - H 10 2.19 1.16 0.045 11. BD ( 1) C 5 - C 6 /153. BD*( 1) N 11 - H 13 1.59 1.15 0.038 12. BD ( 2) C 5 - C 6 / 66. RY*( 3) C 4 1.06 1.84 0.043 12. BD ( 2) C 5 - C 6 / 97. RY*( 4) C 7 1.13 0.92 0.032 12. BD ( 2) C 5 - C 6 /116. RY*( 1) N 11 1.28 1.14 0.037 12. BD ( 2) C 5 - C 6 /139. BD*( 2) C 3 - C 4 20.11 0.28 0.068 12. BD ( 2) C 5 - C 6 /149. BD*( 2) C 7 - C 8 18.48 0.28 0.065 12. BD ( 2) C 5 - C 6 /153. BD*( 1) N 11 - H 13 0.63 0.70 0.020 13. BD ( 1) C 5 - H 14 / 64. RY*( 1) C 4 1.09 1.79 0.040 13. BD ( 1) C 5 - H 14 / 85. RY*( 2) C 6 1.28 1.72 0.042 13. BD ( 1) C 5 - H 14 /138. BD*( 1) C 3 - C 4 3.76 1.09 0.057 13. BD ( 1) C 5 - H 14 /141. BD*( 1) C 4 - C 5 0.93 1.10 0.029 13. BD ( 1) C 5 - H 14 /143. BD*( 1) C 5 - C 6 0.79 1.09 0.026 13. BD ( 1) C 5 - H 14 /146. BD*( 1) C 6 - C 7 4.06 1.08 0.059 14. BD ( 1) C 6 - C 7 / 74. RY*( 1) C 5 0.59 1.96 0.030 14. BD ( 1) C 6 - C 7 / 75. RY*( 2) C 5 0.75 1.44 0.029 14. BD ( 1) C 6 - C 7 /105. RY*( 2) C 8 2.13 1.46 0.050 14. BD ( 1) C 6 - C 7 /117. RY*( 2) N 11 0.58 1.85 0.029 14. BD ( 1) C 6 - C 7 /143. BD*( 1) C 5 - C 6 3.44 1.26 0.059 14. BD ( 1) C 6 - C 7 /145. BD*( 1) C 5 - H 14 2.29 1.15 0.046 14. BD ( 1) C 6 - C 7 /147. BD*( 1) C 6 - N 11 1.01 1.12 0.030 14. BD ( 1) C 6 - C 7 /148. BD*( 1) C 7 - C 8 2.66 1.28 0.052 14. BD ( 1) C 6 - C 7 /150. BD*( 1) C 7 - H 10 1.06 1.15 0.031 14. BD ( 1) C 6 - C 7 /151. BD*( 1) C 8 - H 9 2.19 1.16 0.045 14. BD ( 1) C 6 - C 7 /152. BD*( 1) N 11 - H 12 1.65 1.14 0.039 15. BD ( 1) C 6 - N 11 / 74. RY*( 1) C 5 0.65 2.05 0.033 15. BD ( 1) C 6 - N 11 / 94. RY*( 1) C 7 0.66 2.05 0.033 15. BD ( 1) C 6 - N 11 /141. BD*( 1) C 4 - C 5 1.50 1.36 0.040 15. BD ( 1) C 6 - N 11 /143. BD*( 1) C 5 - C 6 1.50 1.35 0.040 15. BD ( 1) C 6 - N 11 /146. BD*( 1) C 6 - C 7 1.38 1.34 0.039 15. BD ( 1) C 6 - N 11 /148. BD*( 1) C 7 - C 8 1.42 1.38 0.040 16. BD ( 1) C 7 - C 8 / 54. RY*( 1) C 3 2.06 1.65 0.052 16. BD ( 1) C 7 - C 8 / 84. RY*( 1) C 6 2.17 1.71 0.055 16. BD ( 1) C 7 - C 8 /137. BD*( 1) O 2 - C 3 3.58 1.06 0.055 16. BD ( 1) C 7 - C 8 /140. BD*( 1) C 3 - C 8 2.58 1.26 0.051 16. BD ( 1) C 7 - C 8 /146. BD*( 1) C 6 - C 7 2.94 1.26 0.054 16. BD ( 1) C 7 - C 8 /147. BD*( 1) C 6 - N 11 3.69 1.12 0.058 16. BD ( 1) C 7 - C 8 /150. BD*( 1) C 7 - H 10 1.28 1.15 0.034 16. BD ( 1) C 7 - C 8 /151. BD*( 1) C 8 - H 9 1.33 1.17 0.035 17. BD ( 2) C 7 - C 8 / 59. RY*( 6) C 3 1.11 1.03 0.032 17. BD ( 2) C 7 - C 8 /139. BD*( 2) C 3 - C 4 18.36 0.28 0.066 17. BD ( 2) C 7 - C 8 /144. BD*( 2) C 5 - C 6 19.24 0.28 0.068 18. BD ( 1) C 7 - H 10 / 85. RY*( 2) C 6 1.30 1.72 0.042 18. BD ( 1) C 7 - H 10 /104. RY*( 1) C 8 1.07 1.77 0.039 18. BD ( 1) C 7 - H 10 /140. BD*( 1) C 3 - C 8 3.77 1.09 0.057 18. BD ( 1) C 7 - H 10 /143. BD*( 1) C 5 - C 6 3.93 1.10 0.059 18. BD ( 1) C 7 - H 10 /146. BD*( 1) C 6 - C 7 0.71 1.08 0.025 18. BD ( 1) C 7 - H 10 /148. BD*( 1) C 7 - C 8 1.02 1.12 0.030 19. BD ( 1) C 8 - H 9 / 55. RY*( 2) C 3 0.51 1.74 0.027 19. BD ( 1) C 8 - H 9 / 94. RY*( 1) C 7 1.03 1.78 0.038 19. BD ( 1) C 8 - H 9 /137. BD*( 1) O 2 - C 3 0.94 0.88 0.026 19. BD ( 1) C 8 - H 9 /138. BD*( 1) C 3 - C 4 4.16 1.09 0.060 19. BD ( 1) C 8 - H 9 /140. BD*( 1) C 3 - C 8 0.71 1.09 0.025 19. BD ( 1) C 8 - H 9 /146. BD*( 1) C 6 - C 7 3.92 1.08 0.058 19. BD ( 1) C 8 - H 9 /148. BD*( 1) C 7 - C 8 1.06 1.11 0.031 20. BD ( 1) N 11 - H 12 / 84. RY*( 1) C 6 1.03 1.65 0.037 20. BD ( 1) N 11 - H 12 /146. BD*( 1) C 6 - C 7 4.02 1.20 0.062 21. BD ( 1) N 11 - H 13 / 84. RY*( 1) C 6 0.63 1.65 0.029 21. BD ( 1) N 11 - H 13 /143. BD*( 1) C 5 - C 6 3.97 1.21 0.062 21. BD ( 1) N 11 - H 13 /144. BD*( 2) C 5 - C 6 0.63 0.67 0.020 22. CR ( 1) C 1 /133. BD*( 1) C 1 - O 2 0.88 10.43 0.086 22. CR ( 1) C 1 /137. BD*( 1) O 2 - C 3 1.00 10.50 0.092 23. CR ( 1) O 2 / 34. RY*( 1) C 1 0.89 20.12 0.120 23. CR ( 1) O 2 / 54. RY*( 1) C 3 1.70 19.93 0.164 23. CR ( 1) O 2 /138. BD*( 1) C 3 - C 4 0.63 19.54 0.100 24. CR ( 1) C 3 / 64. RY*( 1) C 4 0.55 11.37 0.070 24. CR ( 1) C 3 / 65. RY*( 2) C 4 0.97 10.95 0.092 24. CR ( 1) C 3 /105. RY*( 2) C 8 1.62 10.88 0.119 24. CR ( 1) C 3 /133. BD*( 1) C 1 - O 2 0.97 10.40 0.090 24. CR ( 1) C 3 /137. BD*( 1) O 2 - C 3 1.34 10.47 0.106 24. CR ( 1) C 3 /138. BD*( 1) C 3 - C 4 0.78 10.68 0.082 24. CR ( 1) C 3 /140. BD*( 1) C 3 - C 8 0.88 10.68 0.087 24. CR ( 1) C 3 /141. BD*( 1) C 4 - C 5 0.63 10.69 0.073 24. CR ( 1) C 3 /142. BD*( 1) C 4 - H 15 0.74 10.58 0.079 24. CR ( 1) C 3 /148. BD*( 1) C 7 - C 8 0.66 10.70 0.075 24. CR ( 1) C 3 /151. BD*( 1) C 8 - H 9 0.61 10.58 0.072 25. CR ( 1) C 4 / 54. RY*( 1) C 3 2.27 11.01 0.141 25. CR ( 1) C 4 / 75. RY*( 2) C 5 1.38 10.80 0.109 25. CR ( 1) C 4 /137. BD*( 1) O 2 - C 3 1.02 10.41 0.092 25. CR ( 1) C 4 /140. BD*( 1) C 3 - C 8 0.89 10.62 0.087 25. CR ( 1) C 4 /143. BD*( 1) C 5 - C 6 0.84 10.62 0.085 25. CR ( 1) C 4 /145. BD*( 1) C 5 - H 14 0.63 10.51 0.073 26. CR ( 1) C 5 / 65. RY*( 2) C 4 1.64 10.89 0.119 26. CR ( 1) C 5 / 84. RY*( 1) C 6 2.12 11.06 0.137 26. CR ( 1) C 5 /138. BD*( 1) C 3 - C 4 0.84 10.61 0.085 26. CR ( 1) C 5 /142. BD*( 1) C 4 - H 15 0.65 10.51 0.074 26. CR ( 1) C 5 /146. BD*( 1) C 6 - C 7 0.87 10.61 0.086 26. CR ( 1) C 5 /147. BD*( 1) C 6 - N 11 0.88 10.47 0.086 27. CR ( 1) C 6 / 75. RY*( 2) C 5 1.45 10.84 0.112 27. CR ( 1) C 6 / 95. RY*( 2) C 7 1.49 10.84 0.113 27. CR ( 1) C 6 /118. RY*( 3) N 11 0.54 11.04 0.069 27. CR ( 1) C 6 /141. BD*( 1) C 4 - C 5 0.68 10.67 0.076 27. CR ( 1) C 6 /143. BD*( 1) C 5 - C 6 0.64 10.66 0.074 27. CR ( 1) C 6 /145. BD*( 1) C 5 - H 14 0.65 10.55 0.074 27. CR ( 1) C 6 /146. BD*( 1) C 6 - C 7 0.57 10.65 0.070 27. CR ( 1) C 6 /148. BD*( 1) C 7 - C 8 0.65 10.68 0.074 27. CR ( 1) C 6 /150. BD*( 1) C 7 - H 10 0.63 10.55 0.073 28. CR ( 1) C 7 / 84. RY*( 1) C 6 1.35 11.06 0.109 28. CR ( 1) C 7 / 85. RY*( 2) C 6 0.92 11.25 0.091 28. CR ( 1) C 7 /104. RY*( 1) C 8 0.71 11.29 0.080 28. CR ( 1) C 7 /105. RY*( 2) C 8 1.12 10.81 0.098 28. CR ( 1) C 7 /140. BD*( 1) C 3 - C 8 0.79 10.61 0.082 28. CR ( 1) C 7 /143. BD*( 1) C 5 - C 6 0.85 10.62 0.085 28. CR ( 1) C 7 /147. BD*( 1) C 6 - N 11 0.84 10.47 0.084 28. CR ( 1) C 7 /151. BD*( 1) C 8 - H 9 0.68 10.52 0.075 29. CR ( 1) C 8 / 55. RY*( 2) C 3 1.63 11.26 0.121 29. CR ( 1) C 8 / 95. RY*( 2) C 7 1.27 10.80 0.105 29. CR ( 1) C 8 / 98. RY*( 5) C 7 0.54 11.18 0.069 29. CR ( 1) C 8 /137. BD*( 1) O 2 - C 3 0.68 10.41 0.076 29. CR ( 1) C 8 /138. BD*( 1) C 3 - C 4 1.04 10.61 0.094 29. CR ( 1) C 8 /146. BD*( 1) C 6 - C 7 0.85 10.61 0.085 29. CR ( 1) C 8 /150. BD*( 1) C 7 - H 10 0.67 10.50 0.075 30. CR ( 1) N 11 / 85. RY*( 2) C 6 1.91 15.39 0.153 30. CR ( 1) N 11 / 89. RY*( 6) C 6 0.79 15.33 0.098 30. CR ( 1) N 11 /143. BD*( 1) C 5 - C 6 0.60 14.76 0.084 30. CR ( 1) N 11 /146. BD*( 1) C 6 - C 7 0.57 14.75 0.083 31. LP ( 1) O 2 / 34. RY*( 1) C 1 2.26 1.69 0.056 31. LP ( 1) O 2 / 54. RY*( 1) C 3 2.54 1.51 0.056 31. LP ( 1) O 2 / 55. RY*( 2) C 3 0.91 1.76 0.036 31. LP ( 1) O 2 / 57. RY*( 4) C 3 0.82 2.39 0.040 31. LP ( 1) O 2 /134. BD*( 1) C 1 - H 16 1.87 0.99 0.039 31. LP ( 1) O 2 /135. BD*( 1) C 1 - H 17 1.29 0.97 0.032 31. LP ( 1) O 2 /136. BD*( 1) C 1 - H 18 1.30 0.97 0.032 31. LP ( 1) O 2 /138. BD*( 1) C 3 - C 4 7.39 1.11 0.081 31. LP ( 1) O 2 /140. BD*( 1) C 3 - C 8 0.62 1.11 0.023 32. LP ( 2) O 2 / 36. RY*( 3) C 1 1.53 2.29 0.055 32. LP ( 2) O 2 / 56. RY*( 3) C 3 2.23 2.27 0.066 32. LP ( 2) O 2 /135. BD*( 1) C 1 - H 17 5.79 0.73 0.060 32. LP ( 2) O 2 /136. BD*( 1) C 1 - H 18 5.76 0.73 0.060 32. LP ( 2) O 2 /139. BD*( 2) C 3 - C 4 28.37 0.34 0.094 33. LP ( 1) N 11 / 86. RY*( 3) C 6 1.68 2.14 0.055 33. LP ( 1) N 11 /144. BD*( 2) C 5 - C 6 23.11 0.34 0.085 139. BD*( 2) C 3 - C 4 / 58. RY*( 5) C 3 0.54 1.76 0.061 139. BD*( 2) C 3 - C 4 / 59. RY*( 6) C 3 0.59 0.75 0.042 139. BD*( 2) C 3 - C 4 / 67. RY*( 4) C 4 2.40 0.98 0.096 144. BD*( 2) C 5 - C 6 / 77. RY*( 4) C 5 2.23 1.05 0.097 144. BD*( 2) C 5 - C 6 / 87. RY*( 4) C 6 0.78 0.93 0.054 144. BD*( 2) C 5 - C 6 /116. RY*( 1) N 11 0.65 0.86 0.047 149. BD*( 2) C 7 - C 8 / 97. RY*( 4) C 7 2.47 0.63 0.085 149. BD*( 2) C 7 - C 8 /107. RY*( 4) C 8 2.80 0.67 0.093 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H9NO) 1. BD ( 1) C 1 - O 2 1.99332 -0.80713 140(v),54(v),55(v) 2. BD ( 1) C 1 - H 16 1.99088 -0.51763 137(v),44(v) 3. BD ( 1) C 1 - H 17 1.99604 -0.51985 45(v) 4. BD ( 1) C 1 - H 18 1.99605 -0.51973 45(v) 5. BD ( 1) O 2 - C 3 1.99122 -0.86674 35(v),148(v),141(v),138(g) 134(v),104(v) 6. BD ( 1) C 3 - C 4 1.98030 -0.68914 140(g),141(g),145(v),151(v) 75(v),142(g),104(v),74(v) 105(v) 7. BD ( 2) C 3 - C 4 1.68057 -0.23942 149(v),144(v),76(v),107(v) 45(v),106(v) 8. BD ( 1) C 3 - C 8 1.97473 -0.67773 138(g),133(v),148(g),142(v) 150(v),95(v),151(g),65(v) 44(v),94(v) 9. BD ( 1) C 4 - C 5 1.97353 -0.67402 137(v),147(v),138(g),143(g) 55(v),84(v),142(g),145(g) 85(v) 10. BD ( 1) C 4 - H 15 1.97862 -0.51339 143(v),140(v),74(v),141(g) 138(g),54(v) 11. BD ( 1) C 5 - C 6 1.97497 -0.68073 146(g),141(g),150(v),142(v) 153(v),64(v),145(g),147(g) 65(v),95(v),94(v),117(v) 12. BD ( 2) C 5 - C 6 1.66516 -0.23373 139(v),149(v),116(v),97(v) 66(v),153(v) 13. BD ( 1) C 5 - H 14 1.98060 -0.50783 146(v),138(v),85(v),64(v) 141(g),143(g) 14. BD ( 1) C 6 - C 7 1.97448 -0.67584 143(g),148(g),145(v),151(v) 105(v),152(v),150(g),147(g) 75(v),74(v),117(v) 15. BD ( 1) C 6 - N 11 1.99208 -0.76676 143(g),141(v),148(v),146(g) 94(v),74(v) 16. BD ( 1) C 7 - C 8 1.97547 -0.67942 147(v),137(v),146(g),140(g) 84(v),54(v),151(g),150(g) 17. BD ( 2) C 7 - C 8 1.73550 -0.23496 144(v),139(v),59(v) 18. BD ( 1) C 7 - H 10 1.98067 -0.50795 143(v),140(v),85(v),104(v) 148(g),146(g) 19. BD ( 1) C 8 - H 9 1.97907 -0.50350 138(v),146(v),148(g),94(v) 137(v),140(g),55(v) 20. BD ( 1) N 11 - H 12 1.98883 -0.62406 146(v),84(v),144(v) 21. BD ( 1) N 11 - H 13 1.98851 -0.62381 143(v),144(v),84(v) 22. CR ( 1) C 1 1.99943 -10.12344 137(v),133(g) 23. CR ( 1) O 2 1.99975 -18.95736 54(v),34(v),138(v) 24. CR ( 1) C 3 1.99876 -10.09436 105(v),137(g),133(v),65(v) 140(g),138(g),142(v),148(v) 141(v),151(v),64(v) 25. CR ( 1) C 4 1.99903 -10.03336 54(v),75(v),137(v),140(v) 143(v),145(v) 26. CR ( 1) C 5 1.99904 -10.03116 84(v),65(v),147(v),146(v) 138(v),142(v) 27. CR ( 1) C 6 1.99896 -10.07174 95(v),75(v),141(v),143(g) 148(v),145(v),150(v),146(g) 118(v) 28. CR ( 1) C 7 1.99904 -10.03148 84(v),105(v),85(v),143(v) 147(v),140(v),104(v),151(v) 29. CR ( 1) C 8 1.99904 -10.02927 55(v),95(v),138(v),146(v) 137(v),150(v),98(v) 30. CR ( 1) N 11 1.99953 -14.17704 85(v),89(v),143(v),146(v) 31. LP ( 1) O 2 1.96337 -0.53103 138(v),54(v),34(v),134(v) 136(v),135(v),55(v),57(v) 140(v) 32. LP ( 2) O 2 1.85327 -0.29132 139(v),135(v),136(v),56(v) 36(v) 33. LP ( 1) N 11 1.87092 -0.28717 144(v),86(v) 34. RY*( 1) C 1 0.00236 1.16120 35. RY*( 2) C 1 0.00163 0.77708 36. RY*( 3) C 1 0.00158 1.99942 37. RY*( 4) C 1 0.00039 1.67701 38. RY*( 5) C 1 0.00027 0.61787 39. RY*( 6) C 1 0.00003 2.02408 40. RY*( 7) C 1 0.00000 1.92623 41. RY*( 8) C 1 0.00000 1.14013 42. RY*( 9) C 1 0.00000 4.05560 43. RY*( 10) C 1 0.00000 2.10912 44. RY*( 1) O 2 0.00270 1.16111 45. RY*( 2) O 2 0.00240 1.06865 46. RY*( 3) O 2 0.00057 1.75605 47. RY*( 4) O 2 0.00026 2.01151 48. RY*( 5) O 2 0.00016 2.07575 49. RY*( 6) O 2 0.00008 2.93762 50. RY*( 7) O 2 0.00004 3.12477 51. RY*( 8) O 2 0.00001 1.90248 52. RY*( 9) O 2 0.00001 2.36116 53. RY*( 10) O 2 0.00001 2.24731 54. RY*( 1) C 3 0.00709 0.97527 55. RY*( 2) C 3 0.00451 1.23247 56. RY*( 3) C 3 0.00213 1.97450 57. RY*( 4) C 3 0.00157 1.86074 58. RY*( 5) C 3 0.00071 1.80388 59. RY*( 6) C 3 0.00057 0.79759 60. RY*( 7) C 3 0.00025 2.02867 61. RY*( 8) C 3 0.00014 2.04432 62. RY*( 9) C 3 0.00008 3.73573 63. RY*( 10) C 3 0.00001 2.54618 64. RY*( 1) C 4 0.00371 1.27806 65. RY*( 2) C 4 0.00273 0.85707 66. RY*( 3) C 4 0.00082 1.60488 67. RY*( 4) C 4 0.00055 1.02697 68. RY*( 5) C 4 0.00035 1.19667 69. RY*( 6) C 4 0.00008 2.35769 70. RY*( 7) C 4 0.00004 3.71984 71. RY*( 8) C 4 0.00004 2.23358 72. RY*( 9) C 4 0.00003 1.79140 73. RY*( 10) C 4 0.00001 2.79698 74. RY*( 1) C 5 0.00445 1.27917 75. RY*( 2) C 5 0.00287 0.76617 76. RY*( 3) C 5 0.00070 1.51626 77. RY*( 4) C 5 0.00057 1.10120 78. RY*( 5) C 5 0.00034 1.17341 79. RY*( 6) C 5 0.00007 2.41365 80. RY*( 7) C 5 0.00004 3.48011 81. RY*( 8) C 5 0.00003 1.80712 82. RY*( 9) C 5 0.00002 2.32482 83. RY*( 10) C 5 0.00001 2.85128 84. RY*( 1) C 6 0.00451 1.02854 85. RY*( 2) C 6 0.00439 1.21678 86. RY*( 3) C 6 0.00188 1.85430 87. RY*( 4) C 6 0.00094 0.98173 88. RY*( 5) C 6 0.00067 1.93341 89. RY*( 6) C 6 0.00028 1.14908 90. RY*( 7) C 6 0.00027 2.23389 91. RY*( 8) C 6 0.00010 2.15638 92. RY*( 9) C 6 0.00007 3.71315 93. RY*( 10) C 6 0.00001 2.62120 94. RY*( 1) C 7 0.00430 1.28067 95. RY*( 2) C 7 0.00273 0.77040 96. RY*( 3) C 7 0.00066 1.94966 97. RY*( 4) C 7 0.00049 0.68325 98. RY*( 5) C 7 0.00027 1.14592 99. RY*( 6) C 7 0.00008 2.48791 100. RY*( 7) C 7 0.00003 4.01361 101. RY*( 8) C 7 0.00003 1.78435 102. RY*( 9) C 7 0.00002 2.27535 103. RY*( 10) C 7 0.00002 2.31959 104. RY*( 1) C 8 0.00472 1.25845 105. RY*( 2) C 8 0.00331 0.78346 106. RY*( 3) C 8 0.00072 1.90766 107. RY*( 4) C 8 0.00053 0.71769 108. RY*( 5) C 8 0.00042 1.16657 109. RY*( 6) C 8 0.00010 2.37058 110. RY*( 7) C 8 0.00003 4.14269 111. RY*( 8) C 8 0.00003 1.79457 112. RY*( 9) C 8 0.00002 2.31807 113. RY*( 10) C 8 0.00002 2.29274 114. RY*( 1) H 9 0.00125 0.58710 115. RY*( 1) H 10 0.00102 0.58091 116. RY*( 1) N 11 0.00194 0.90526 117. RY*( 2) N 11 0.00175 1.17570 118. RY*( 3) N 11 0.00020 0.96874 119. RY*( 4) N 11 0.00002 2.26451 120. RY*( 5) N 11 0.00002 2.25469 121. RY*( 6) N 11 0.00001 2.02468 122. RY*( 7) N 11 0.00001 1.79602 123. RY*( 8) N 11 0.00001 2.14331 124. RY*( 9) N 11 0.00000 3.49628 125. RY*( 10) N 11 0.00000 1.49235 126. RY*( 1) H 12 0.00136 0.59571 127. RY*( 1) H 13 0.00136 0.59610 128. RY*( 1) H 14 0.00104 0.58090 129. RY*( 1) H 15 0.00089 0.63450 130. RY*( 1) H 16 0.00056 0.60232 131. RY*( 1) H 17 0.00206 0.65497 132. RY*( 1) H 18 0.00206 0.65515 133. BD*( 1) C 1 - O 2 0.00756 0.30793 134. BD*( 1) C 1 - H 16 0.00808 0.46186 135. BD*( 1) C 1 - H 17 0.02171 0.43420 136. BD*( 1) C 1 - H 18 0.02161 0.43483 137. BD*( 1) O 2 - C 3 0.02949 0.38029 138. BD*( 1) C 3 - C 4 0.02798 0.58161 139. BD*( 2) C 3 - C 4 0.40551 0.04609 144(v),149(v),67(g),59(g) 58(g) 140. BD*( 1) C 3 - C 8 0.02215 0.58200 141. BD*( 1) C 4 - C 5 0.01255 0.59711 142. BD*( 1) C 4 - H 15 0.01240 0.48078 143. BD*( 1) C 5 - C 6 0.02222 0.58711 144. BD*( 2) C 5 - C 6 0.39760 0.04976 149(v),139(v),77(g),87(g) 116(v) 145. BD*( 1) C 5 - H 14 0.01220 0.47366 146. BD*( 1) C 6 - C 7 0.02270 0.57689 147. BD*( 1) C 6 - N 11 0.01820 0.44332 148. BD*( 1) C 7 - C 8 0.01152 0.60896 149. BD*( 2) C 7 - C 8 0.34366 0.05118 144(v),139(v),107(g),97(g) 150. BD*( 1) C 7 - H 10 0.01222 0.47488 151. BD*( 1) C 8 - H 9 0.01159 0.48772 152. BD*( 1) N 11 - H 12 0.00698 0.46556 153. BD*( 1) N 11 - H 13 0.00709 0.46551 ------------------------------- Total Lewis 64.47074 ( 97.6829%) Valence non-Lewis 1.43501 ( 2.1743%) Rydberg non-Lewis 0.09425 ( 0.1428%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C7H9N1O1\BESSELMAN\14-Feb-2024 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\ \C7H9ON 4-aminoanisole\\0,1\C\O,1,1.414775374\C,2,1.372861507,1,117.78 77114\C,3,1.397360775,2,125.0578277,1,0.44792253,0\C,4,1.398061179,3,1 20.0850287,2,179.8001634,0\C,5,1.399314417,4,121.3370505,3,0.08289874, 0\C,6,1.4063178,5,117.9628575,4,-0.02733272,0\C,7,1.388490265,6,120.98 01006,5,-0.0597064,0\H,8,1.085786383,7,120.7944048,6,-179.8393989,0\H, 7,1.08798155,8,119.4909962,3,-179.585693,0\N,6,1.407672781,7,120.73535 07,8,-176.9513657,0\H,11,1.013689923,6,113.6851061,7,-155.9380508,0\H, 11,1.013715833,6,113.6688667,7,-28.9993524,0\H,5,1.088037957,6,119.549 8839,7,-179.6866145,0\H,4,1.084316098,5,118.8596651,6,179.9020594,0\H, 1,1.092042068,2,106.0901432,3,179.7415997,0\H,1,1.099201839,2,111.7646 302,3,-61.41370763,0\H,1,1.099105677,2,111.7502136,3,60.87837645,0\\Ve rsion=ES64L-G16RevC.01\State=1-A\HF=-402.1214371\RMSD=7.996e-09\Dipole =0.4732055,0.4842216,-0.2248061\Quadrupole=0.8078405,-5.6694061,4.8615 656,3.0334116,2.7550518,2.0889228\PG=C01 [X(C7H9N1O1)]\\@ The archive entry for this job was punched. CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 34.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 34.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Feb 14 06:25:28 2024.