Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112096/Gau-31866.inp" -scrdir="/scratch/webmo-13362/112096/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31867. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; --------------------------------- C9H11O2N N-acyl-4-aminoanisole Cs --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 O 7 B11 8 A10 9 D9 0 C 12 B12 7 A11 8 D10 0 H 13 B13 12 A12 7 D11 0 H 13 B14 12 A13 7 D12 0 H 13 B15 12 A14 7 D13 0 H 6 B16 7 A15 8 D14 0 H 5 B17 4 A16 9 D15 0 H 3 B18 4 A17 5 D16 0 O 2 B19 1 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.52391 B2 1.37588 B3 1.41477 B4 1.40621 B5 1.38884 B6 1.40137 B7 1.39841 B8 1.39858 B9 1.08868 B10 1.08395 B11 1.36784 B12 1.41667 B13 1.09169 B14 1.09866 B15 1.09866 B16 1.08564 B17 1.08083 B18 1.01034 B19 1.22358 B20 1.09438 B21 1.09477 B22 1.09438 A1 114.44058 A2 129.03114 A3 123.46822 A4 119.77778 A5 121.26683 A6 119.135 A7 118.8423 A8 119.78456 A9 119.05467 A10 124.8552 A11 118.03518 A12 106.00691 A13 111.66176 A14 111.66176 A15 118.38828 A16 119.3971 A17 114.73541 A18 121.30387 A19 108.63971 A20 114.38916 A21 108.63971 D1 180. D2 0. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 0. D11 180. D12 -61.17923 D13 61.17923 D14 180. D15 180. D16 180. D17 180. D18 -121.8012 D19 0. D20 121.8012 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.523912 3 7 0 1.252585 0.000000 2.093180 4 6 0 1.608980 0.000000 3.462324 5 6 0 0.669114 0.000000 4.508307 6 6 0 1.104763 0.000000 5.827055 7 6 0 2.470290 0.000000 6.141956 8 6 0 3.408197 0.000000 5.104712 9 6 0 2.971173 0.000000 3.779289 10 1 0 3.712031 0.000000 2.981569 11 1 0 4.472923 0.000000 5.307936 12 8 0 2.778544 0.000000 7.474606 13 6 0 4.146868 0.000000 7.841534 14 1 0 4.165839 0.000000 8.933059 15 1 0 4.666066 -0.894595 7.471141 16 1 0 4.666066 0.894595 7.471141 17 1 0 0.387184 0.000000 6.641730 18 1 0 -0.385918 0.000000 4.273559 19 1 0 2.034137 0.000000 1.452895 20 8 0 -1.045456 0.000000 2.159656 21 1 0 -0.546461 0.881310 -0.349783 22 1 0 0.997076 0.000000 -0.452066 23 1 0 -0.546461 -0.881310 -0.349783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523912 0.000000 3 N 2.439338 1.375876 0.000000 4 C 3.817918 2.519177 1.414769 0.000000 5 C 4.557690 3.058484 2.484608 1.406211 0.000000 6 C 5.930857 4.442695 3.736800 2.417889 1.388844 7 C 6.620117 5.237238 4.227930 2.814655 2.431676 8 C 6.137906 4.943474 3.703510 2.436108 2.803262 9 C 4.807379 3.730227 2.407594 1.398584 2.414735 10 H 4.761190 3.987974 2.614978 2.157301 3.404449 11 H 6.941270 5.858829 4.550300 3.407119 3.886949 12 O 7.974336 6.567424 5.593594 4.179269 3.639866 13 C 8.870523 7.557041 6.435872 5.061459 4.817176 14 H 9.856661 8.499981 7.434447 6.038748 5.639638 15 H 8.853836 7.611964 6.432310 5.120224 5.055127 16 H 8.853836 7.611964 6.432310 5.120224 5.055127 17 H 6.653006 5.132444 4.630144 3.406085 2.151972 18 H 4.290949 2.776597 2.727407 2.153537 1.080832 19 H 2.499723 2.035376 1.010341 2.053914 3.346465 20 O 2.399394 1.223581 2.299003 2.956852 2.907905 21 H 1.094383 2.141508 3.159326 4.467078 5.084817 22 H 1.094771 2.213289 2.558039 3.961928 4.971203 23 H 1.094383 2.141508 3.159326 4.467078 5.084817 6 7 8 9 10 6 C 0.000000 7 C 1.401366 0.000000 8 C 2.414040 1.398407 0.000000 9 C 2.770710 2.415177 1.395614 0.000000 10 H 3.859356 3.395580 2.144773 1.088681 0.000000 11 H 3.407930 2.169361 1.083948 2.142899 2.447639 12 O 2.348610 1.367836 2.452113 3.700334 4.588984 13 C 3.648634 2.387358 2.834754 4.228960 4.879379 14 H 4.360900 3.265753 3.902597 5.290423 5.968766 15 H 4.023207 2.718173 2.825335 4.159656 4.676188 16 H 4.023207 2.718173 2.825335 4.159656 4.676188 17 H 1.085641 2.142220 3.389535 3.856238 4.944834 18 H 2.153016 3.413038 3.884086 3.393282 4.296792 19 H 4.471802 4.709302 3.901770 2.508016 2.269840 20 O 4.251265 5.312173 5.339324 4.330880 4.827963 21 H 6.454190 7.212500 6.794670 5.495424 5.478080 22 H 6.280044 6.756588 6.057333 4.669199 4.377309 23 H 6.454190 7.212500 6.794670 5.495424 5.478080 11 12 13 14 15 11 H 0.000000 12 O 2.750524 0.000000 13 C 2.554493 1.416668 0.000000 14 H 3.638107 2.012877 1.091690 0.000000 15 H 2.348842 2.088792 1.098662 1.785422 0.000000 16 H 2.348842 2.088792 1.098662 1.785422 1.789190 17 H 4.297939 2.532249 3.946487 4.419097 4.449388 18 H 4.967723 4.501169 5.768587 6.513788 6.045442 19 H 4.561690 6.067549 6.728919 7.777982 6.629226 20 O 6.353281 6.547646 7.697011 8.546145 7.850710 21 H 7.614506 8.547129 9.481651 10.447661 9.565099 22 H 6.727491 8.124393 8.871584 9.905637 8.777186 23 H 7.614506 8.547129 9.481651 10.447661 9.398801 16 17 18 19 20 16 H 0.000000 17 H 4.449388 0.000000 18 H 6.045442 2.491168 0.000000 19 H 6.629226 5.443939 3.716560 0.000000 20 O 7.850710 4.705470 2.214402 3.159653 0.000000 21 H 9.398801 7.108421 4.709328 3.268920 2.706102 22 H 8.777186 7.119966 4.923841 2.168956 3.315574 23 H 9.565099 7.108421 4.709328 3.268920 2.706102 21 22 23 21 H 0.000000 22 H 1.780358 0.000000 23 H 1.762620 1.780358 0.000000 Stoichiometry C9H11NO2 Framework group CS[SG(C9H7NO2),X(H4)] Deg. of freedom 41 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436235 4.215093 0.000000 2 6 0 1.511405 2.693036 0.000000 3 7 0 0.288425 2.062675 0.000000 4 6 0 0.000000 0.677618 0.000000 5 6 0 0.990317 -0.320731 0.000000 6 6 0 0.620248 -1.659363 0.000000 7 6 0 -0.728084 -2.041238 0.000000 8 6 0 -1.716013 -1.051521 0.000000 9 6 0 -1.344900 0.293846 0.000000 10 1 0 -2.124205 1.054050 0.000000 11 1 0 -2.769419 -1.307017 0.000000 12 8 0 -0.970228 -3.387471 0.000000 13 6 0 -2.318787 -3.821448 0.000000 14 1 0 -2.283893 -4.912580 0.000000 15 1 0 -2.855623 -3.477116 0.894595 16 1 0 -2.855623 -3.477116 -0.894595 17 1 0 1.377139 -2.437651 0.000000 18 1 0 2.032485 -0.034228 0.000000 19 1 0 -0.523759 2.663629 0.000000 20 8 0 2.586948 2.109635 0.000000 21 1 0 1.964778 4.591405 -0.881310 22 1 0 0.418075 4.617426 0.000000 23 1 0 1.964778 4.591405 0.881310 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4190115 0.4046676 0.3634953 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 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 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 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 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 **** 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 **** 19 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 **** 20 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 **** 21 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 **** 22 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 **** 23 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 150 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 150 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 202 basis functions, 380 primitive gaussians, 202 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 660.5627779161 Hartrees. NAtoms= 23 NActive= 23 NUniq= 21 SFac= 1.20D+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= 202 RedAO= T EigKep= 5.89D-04 NBF= 150 52 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 150 52 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (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") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -554.786467522 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (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") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (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 -- -19.17466 -19.11204 -14.37535 -10.29198 -10.24201 Alpha occ. eigenvalues -- -10.24022 -10.22891 -10.19504 -10.19435 -10.18993 Alpha occ. eigenvalues -- -10.18199 -10.18125 -1.06037 -1.03245 -0.93768 Alpha occ. eigenvalues -- -0.84370 -0.76368 -0.74811 -0.72963 -0.69222 Alpha occ. eigenvalues -- -0.62416 -0.60987 -0.56858 -0.53934 -0.52109 Alpha occ. eigenvalues -- -0.48451 -0.46654 -0.46617 -0.45043 -0.44476 Alpha occ. eigenvalues -- -0.42464 -0.41853 -0.41042 -0.39901 -0.39482 Alpha occ. eigenvalues -- -0.38586 -0.36521 -0.35892 -0.32734 -0.32545 Alpha occ. eigenvalues -- -0.27900 -0.24953 -0.24794 -0.19894 Alpha virt. eigenvalues -- -0.00206 0.00140 0.05570 0.06420 0.09368 Alpha virt. eigenvalues -- 0.10970 0.12559 0.13944 0.14603 0.15577 Alpha virt. eigenvalues -- 0.16602 0.17265 0.17412 0.17917 0.18735 Alpha virt. eigenvalues -- 0.20456 0.22863 0.24248 0.26898 0.30405 Alpha virt. eigenvalues -- 0.32183 0.32800 0.35665 0.37927 0.41482 Alpha virt. eigenvalues -- 0.48961 0.50932 0.51362 0.52513 0.53108 Alpha virt. eigenvalues -- 0.53743 0.54293 0.55399 0.56553 0.58580 Alpha virt. eigenvalues -- 0.58727 0.59058 0.60259 0.61228 0.61956 Alpha virt. eigenvalues -- 0.62975 0.63853 0.65554 0.67648 0.68834 Alpha virt. eigenvalues -- 0.71120 0.73756 0.74634 0.77138 0.80684 Alpha virt. eigenvalues -- 0.82049 0.82525 0.84357 0.84894 0.85743 Alpha virt. eigenvalues -- 0.86134 0.87196 0.88792 0.89293 0.91014 Alpha virt. eigenvalues -- 0.93206 0.93725 0.95099 0.95730 0.97964 Alpha virt. eigenvalues -- 0.99653 1.00515 1.02226 1.04178 1.05212 Alpha virt. eigenvalues -- 1.08488 1.13369 1.16582 1.18197 1.22151 Alpha virt. eigenvalues -- 1.24375 1.26119 1.28977 1.29646 1.33585 Alpha virt. eigenvalues -- 1.34406 1.36824 1.38090 1.41751 1.44768 Alpha virt. eigenvalues -- 1.45542 1.48081 1.49795 1.51616 1.52827 Alpha virt. eigenvalues -- 1.54631 1.59230 1.68210 1.69925 1.76528 Alpha virt. eigenvalues -- 1.79117 1.80918 1.81104 1.82374 1.83761 Alpha virt. eigenvalues -- 1.86396 1.86997 1.89463 1.91875 1.93610 Alpha virt. eigenvalues -- 1.94756 1.98550 2.01637 2.02493 2.05089 Alpha virt. eigenvalues -- 2.07609 2.09434 2.10718 2.14309 2.14533 Alpha virt. eigenvalues -- 2.14923 2.20949 2.21606 2.24567 2.24884 Alpha virt. eigenvalues -- 2.30178 2.31202 2.32192 2.34286 2.35898 Alpha virt. eigenvalues -- 2.38144 2.42374 2.44774 2.52001 2.54776 Alpha virt. eigenvalues -- 2.59828 2.61816 2.66408 2.67175 2.70776 Alpha virt. eigenvalues -- 2.73578 2.76421 2.77603 2.83111 2.90752 Alpha virt. eigenvalues -- 2.95575 2.99436 2.99652 3.14588 3.30091 Alpha virt. eigenvalues -- 3.44570 4.03680 4.05560 4.09932 4.12075 Alpha virt. eigenvalues -- 4.13053 4.18077 4.23446 4.31807 4.35297 Alpha virt. eigenvalues -- 4.43687 4.54754 4.79037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17466 -19.11204 -14.37535 -10.29198 -10.24201 1 1 C 1S 0.00000 0.00002 0.00000 0.00100 0.00000 2 2S 0.00001 0.00017 0.00007 -0.00024 -0.00002 3 2PX 0.00000 0.00002 0.00001 0.00001 0.00000 4 2PY 0.00000 0.00005 0.00002 0.00021 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00008 -0.00157 -0.00008 0.00516 0.00007 7 3PX 0.00000 0.00068 0.00011 -0.00074 0.00000 8 3PY 0.00004 0.00056 0.00001 -0.00259 -0.00005 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.00002 -0.00002 -0.00014 0.00000 11 4YY 0.00000 -0.00002 -0.00005 -0.00046 0.00000 12 4ZZ 0.00000 0.00004 0.00001 -0.00014 -0.00001 13 4XY 0.00000 -0.00003 -0.00004 0.00009 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00002 0.00004 0.99294 0.00000 17 2S 0.00000 0.00040 0.00019 0.04847 -0.00002 18 2PX -0.00001 -0.00003 -0.00029 -0.00008 0.00003 19 2PY -0.00002 -0.00005 -0.00017 -0.00063 0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00007 -0.00197 -0.00061 -0.00779 0.00006 22 3PX 0.00000 -0.00415 0.00008 0.00337 -0.00007 23 3PY 0.00006 0.00250 0.00011 -0.00498 -0.00008 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00000 -0.00063 0.00016 -0.00818 -0.00002 26 4YY 0.00001 -0.00025 0.00007 -0.00890 -0.00001 27 4ZZ 0.00001 -0.00009 -0.00001 -0.00947 -0.00002 28 4XY 0.00000 0.00043 0.00006 -0.00021 -0.00001 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 N 1S 0.00001 0.00000 0.99261 -0.00011 -0.00004 32 2S 0.00005 0.00001 0.03492 0.00020 -0.00016 33 2PX 0.00001 0.00003 -0.00013 -0.00006 -0.00002 34 2PY 0.00000 0.00012 0.00002 -0.00025 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00052 -0.00012 0.00400 -0.00033 0.00209 37 3PX -0.00004 -0.00055 0.00010 -0.00237 -0.00005 38 3PY 0.00019 -0.00185 0.00021 0.00268 -0.00081 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00003 -0.00011 -0.00844 -0.00055 -0.00008 41 4YY 0.00000 0.00008 -0.00850 -0.00025 -0.00002 42 4ZZ 0.00003 -0.00001 -0.00842 0.00016 -0.00007 43 4XY 0.00000 0.00008 -0.00008 -0.00033 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00002 -0.00003 0.00003 0.00001 -0.00044 47 2S 0.00008 -0.00011 0.00018 -0.00007 -0.00041 48 2PX 0.00001 -0.00003 0.00006 -0.00012 0.00001 49 2PY -0.00003 -0.00010 0.00029 0.00008 0.00009 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00104 0.00012 -0.00092 0.00097 0.00570 52 3PX 0.00032 0.00105 -0.00001 0.00425 -0.00146 53 3PY 0.00099 -0.00171 0.00061 0.00149 -0.00491 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00002 -0.00002 0.00005 0.00002 0.00002 56 4YY 0.00003 -0.00013 0.00022 0.00030 -0.00009 57 4ZZ 0.00004 -0.00006 0.00000 0.00000 -0.00014 58 4XY 0.00001 -0.00004 0.00004 0.00002 -0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 -0.00001 -0.00001 0.00002 0.00006 62 2S 0.00003 -0.00003 0.00002 0.00018 0.00020 63 2PX -0.00004 -0.00005 0.00001 -0.00001 0.00007 64 2PY -0.00004 0.00004 0.00001 -0.00005 0.00006 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00096 -0.00017 0.00070 -0.00183 -0.00774 67 3PX -0.00052 0.00137 -0.00051 0.00050 0.00394 68 3PY -0.00006 -0.00106 -0.00022 -0.00173 0.00178 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00002 -0.00002 -0.00001 0.00001 0.00002 71 4YY 0.00003 0.00002 -0.00007 -0.00013 0.00006 72 4ZZ 0.00004 0.00000 -0.00001 0.00003 0.00004 73 4XY -0.00001 0.00006 0.00002 0.00003 0.00003 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00001 0.00001 0.00000 -0.00002 0.00409 77 2S 0.00015 0.00006 0.00002 -0.00011 -0.00056 78 2PX -0.00002 0.00001 0.00000 0.00005 0.00030 79 2PY -0.00002 0.00001 -0.00001 -0.00001 0.00002 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00099 -0.00041 -0.00052 0.00008 0.01155 82 3PX 0.00102 -0.00068 0.00012 -0.00091 -0.00505 83 3PY -0.00112 -0.00050 -0.00022 -0.00020 0.00494 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX -0.00010 0.00001 0.00001 0.00000 -0.00035 86 4YY -0.00007 -0.00002 0.00000 0.00003 -0.00033 87 4ZZ 0.00002 0.00003 0.00000 -0.00005 -0.00031 88 4XY 0.00000 -0.00002 0.00001 0.00001 -0.00019 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 C 1S -0.00005 0.00000 0.00000 -0.00002 0.99295 92 2S 0.00009 -0.00001 -0.00001 -0.00002 0.04942 93 2PX -0.00001 0.00000 0.00000 -0.00002 -0.00026 94 2PY -0.00045 -0.00001 0.00000 0.00000 -0.00088 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00009 -0.00009 0.00028 0.00009 -0.01930 97 3PX 0.00016 -0.00046 0.00004 -0.00073 -0.00124 98 3PY 0.00465 0.00030 0.00015 0.00063 -0.01157 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00003 -0.00001 -0.00001 -0.00003 -0.00895 101 4YY 0.00007 0.00000 0.00000 -0.00002 -0.00826 102 4ZZ -0.00009 0.00000 0.00000 -0.00001 -0.00933 103 4XY -0.00007 -0.00001 0.00000 -0.00003 0.00012 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 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0.51121 181 2S 0.16234 182 20 O 1S 1.99243 183 2S 0.90050 184 2PX 0.94654 185 2PY 1.06932 186 2PZ 0.86437 187 3S 1.05156 188 3PX 0.49775 189 3PY 0.60646 190 3PZ 0.57505 191 4XX -0.00323 192 4YY -0.01103 193 4ZZ -0.01051 194 4XY 0.00756 195 4XZ 0.00796 196 4YZ 0.00219 197 21 H 1S 0.51951 198 2S 0.29143 199 22 H 1S 0.52857 200 2S 0.33009 201 23 H 1S 0.51951 202 2S 0.29143 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.316947 0.342671 -0.112353 0.006217 0.000455 0.000007 2 C 0.342671 4.319184 0.265742 -0.029053 -0.002974 0.000431 3 N -0.112353 0.265742 7.247697 0.223966 -0.064027 0.005182 4 C 0.006217 -0.029053 0.223966 4.544474 0.555928 -0.019240 5 C 0.000455 -0.002974 -0.064027 0.555928 4.997345 0.490834 6 C 0.000007 0.000431 0.005182 -0.019240 0.490834 5.016562 7 C 0.000000 -0.000005 0.000198 -0.035176 -0.016564 0.534056 8 C 0.000001 -0.000069 0.005674 -0.013504 -0.042607 -0.062056 9 C -0.000481 0.005129 -0.054845 0.511633 -0.060659 -0.040529 10 H 0.000001 0.000064 -0.009866 -0.044893 0.006087 0.000507 11 H 0.000000 0.000001 -0.000100 0.003509 0.000622 0.004669 12 O 0.000000 0.000000 0.000000 0.000113 0.003079 -0.053680 13 C 0.000000 0.000000 0.000000 0.000000 -0.000125 0.004205 14 H 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000102 15 H 0.000000 0.000000 0.000000 -0.000004 -0.000002 0.000035 16 H 0.000000 0.000000 0.000000 -0.000004 -0.000002 0.000035 17 H 0.000000 -0.000002 -0.000092 0.003656 -0.040599 0.346472 18 H 0.000488 0.002303 -0.012390 -0.027696 0.340691 -0.039012 19 H 0.002777 -0.017891 0.292293 -0.028334 0.005208 -0.000019 20 O -0.079090 0.579970 -0.084921 -0.004177 -0.008413 0.000823 21 H 0.362254 -0.019991 0.001238 -0.000113 0.000002 0.000000 22 H 0.338064 -0.027150 0.006541 0.000297 -0.000032 0.000000 23 H 0.362254 -0.019991 0.001238 -0.000113 0.000002 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000001 -0.000481 0.000001 0.000000 0.000000 2 C -0.000005 -0.000069 0.005129 0.000064 0.000001 0.000000 3 N 0.000198 0.005674 -0.054845 -0.009866 -0.000100 0.000000 4 C -0.035176 -0.013504 0.511633 -0.044893 0.003509 0.000113 5 C -0.016564 -0.042607 -0.060659 0.006087 0.000622 0.003079 6 C 0.534056 -0.062056 -0.040529 0.000507 0.004669 -0.053680 7 C 4.515955 0.471684 -0.005430 0.003105 -0.043871 0.278862 8 C 0.471684 5.080795 0.491501 -0.033757 0.352221 -0.062199 9 C -0.005430 0.491501 5.051621 0.341850 -0.038312 0.004217 10 H 0.003105 -0.033757 0.341850 0.615512 -0.006173 -0.000050 11 H -0.043871 0.352221 -0.038312 -0.006173 0.594144 -0.007711 12 O 0.278862 -0.062199 0.004217 -0.000050 -0.007711 8.200402 13 C -0.043898 -0.006680 0.000320 -0.000006 0.006178 0.251494 14 H 0.003283 0.000189 0.000001 0.000000 -0.000129 -0.033683 15 H -0.004447 0.004969 -0.000182 0.000003 0.001917 -0.036026 16 H -0.004447 0.004969 -0.000182 0.000003 0.001917 -0.036026 17 H -0.037009 0.007702 0.000268 0.000015 -0.000171 -0.000058 18 H 0.003831 0.000008 0.006103 -0.000162 0.000010 -0.000042 19 H -0.000026 0.000041 -0.005767 0.008849 -0.000017 0.000000 20 O -0.000005 -0.000002 0.000305 0.000003 0.000000 0.000000 21 H 0.000000 0.000000 0.000007 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 -0.000021 -0.000023 0.000000 0.000000 23 H 0.000000 0.000000 0.000007 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000488 2 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.002303 3 N 0.000000 0.000000 0.000000 0.000000 -0.000092 -0.012390 4 C 0.000000 0.000000 -0.000004 -0.000004 0.003656 -0.027696 5 C -0.000125 0.000004 -0.000002 -0.000002 -0.040599 0.340691 6 C 0.004205 -0.000102 0.000035 0.000035 0.346472 -0.039012 7 C -0.043898 0.003283 -0.004447 -0.004447 -0.037009 0.003831 8 C -0.006680 0.000189 0.004969 0.004969 0.007702 0.000008 9 C 0.000320 0.000001 -0.000182 -0.000182 0.000268 0.006103 10 H -0.000006 0.000000 0.000003 0.000003 0.000015 -0.000162 11 H 0.006178 -0.000129 0.001917 0.001917 -0.000171 0.000010 12 O 0.251494 -0.033683 -0.036026 -0.036026 -0.000058 -0.000042 13 C 4.892311 0.386771 0.361534 0.361534 -0.000217 0.000002 14 H 0.386771 0.538143 -0.031995 -0.031995 -0.000030 0.000000 15 H 0.361534 -0.031995 0.606016 -0.051001 0.000030 0.000000 16 H 0.361534 -0.031995 -0.051001 0.606016 0.000030 0.000000 17 H -0.000217 -0.000030 0.000030 0.000030 0.583333 -0.005711 18 H 0.000002 0.000000 0.000000 0.000000 -0.005711 0.516947 19 H 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000184 20 O 0.000000 0.000000 0.000000 0.000000 -0.000001 0.025958 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000017 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 19 20 21 22 23 1 C 0.002777 -0.079090 0.362254 0.338064 0.362254 2 C -0.017891 0.579970 -0.019991 -0.027150 -0.019991 3 N 0.292293 -0.084921 0.001238 0.006541 0.001238 4 C -0.028334 -0.004177 -0.000113 0.000297 -0.000113 5 C 0.005208 -0.008413 0.000002 -0.000032 0.000002 6 C -0.000019 0.000823 0.000000 0.000000 0.000000 7 C -0.000026 -0.000005 0.000000 0.000000 0.000000 8 C 0.000041 -0.000002 0.000000 0.000000 0.000000 9 C -0.005767 0.000305 0.000007 -0.000021 0.000007 10 H 0.008849 0.000003 0.000000 -0.000023 0.000000 11 H -0.000017 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000004 -0.000001 0.000000 0.000000 0.000000 18 H -0.000184 0.025958 -0.000002 -0.000017 -0.000002 19 H 0.410423 0.003345 -0.000111 0.003071 -0.000111 20 O 0.003345 8.058576 0.000696 0.003158 0.000696 21 H -0.000111 0.000696 0.516571 -0.025791 -0.023816 22 H 0.003071 0.003158 -0.025791 0.586353 -0.025791 23 H -0.000111 0.000696 -0.023816 -0.025791 0.516571 Mulliken charges: 1 1 C -0.540213 2 C 0.601632 3 N -0.711177 4 C 0.352512 5 C -0.164253 6 C -0.189178 7 C 0.379904 8 C -0.198878 9 C -0.206556 10 H 0.118932 11 H 0.131297 12 O -0.508690 13 C -0.213421 14 H 0.169544 15 H 0.149154 16 H 0.149154 17 H 0.142380 18 H 0.188878 19 H 0.326449 20 O -0.496922 21 H 0.189056 22 H 0.141341 23 H 0.189056 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020760 2 C 0.601632 3 N -0.384728 4 C 0.352512 5 C 0.024625 6 C -0.046798 7 C 0.379904 8 C -0.067581 9 C -0.087624 12 O -0.508690 13 C 0.254430 20 O -0.496922 Electronic spatial extent (au): = 2952.6294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2971 Y= 1.2497 Z= 0.0000 Tot= 4.4751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.3963 YY= -55.4425 ZZ= -72.2909 XY= 0.4551 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3530 YY= 10.6007 ZZ= -6.2477 XY= 0.4551 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.1620 YYY= 28.2276 ZZZ= 0.0000 XYY= -22.2980 XXY= -33.8996 XXZ= 0.0000 XZZ= 4.2648 YZZ= 2.8977 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1058.9475 YYYY= -2436.5300 ZZZZ= -82.6359 XXXY= -577.2003 XXXZ= 0.0000 YYYX= -428.7335 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -550.5639 XXZZ= -183.3593 YYZZ= -464.2825 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -179.7801 N-N= 6.605627779161D+02 E-N=-2.612754969290D+03 KE= 5.496092138003D+02 Symmetry A' KE= 5.274594109063D+02 Symmetry A" KE= 2.214980289408D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.174662 29.024041 2 O -19.112039 29.026166 3 O -14.375352 21.955291 4 O -10.291982 15.886464 5 O -10.242007 15.884662 6 O -10.240216 15.884296 7 O -10.228907 15.882790 8 O -10.195038 15.880916 9 O -10.194346 15.879600 10 O -10.189931 15.880653 11 O -10.181985 15.875289 12 O -10.181245 15.884622 13 O -1.060369 2.518700 14 O -1.032451 2.461632 15 O -0.937678 2.078250 16 O -0.843699 1.593243 17 O -0.763675 1.633188 18 O -0.748107 1.568865 19 O -0.729629 1.590886 20 O -0.692217 1.650651 21 O -0.624160 1.494869 22 O -0.609867 1.682160 23 O -0.568585 1.600599 24 O -0.539343 1.254158 25 O -0.521087 1.699020 26 O -0.484511 1.584359 27 O -0.466536 1.232737 28 O -0.466175 1.525331 29 O -0.450428 1.109672 30 O -0.444761 1.280551 31 O -0.424642 1.282088 32 O -0.418528 1.315440 33 O -0.410417 1.661062 34 O -0.399013 1.746336 35 O -0.394824 1.099531 36 O -0.385858 1.697236 37 O -0.365209 1.306776 38 O -0.358925 1.590007 39 O -0.327340 1.674819 40 O -0.325446 1.924180 41 O -0.279000 1.852874 42 O -0.249525 1.126494 43 O -0.247940 2.352105 44 O -0.198940 1.671997 45 V -0.002060 1.566162 46 V 0.001401 1.516389 47 V 0.055704 1.879964 48 V 0.064201 1.053703 49 V 0.093679 1.138070 50 V 0.109701 1.156908 51 V 0.125592 1.287026 52 V 0.139442 1.578294 53 V 0.146030 1.072082 54 V 0.155774 1.090760 55 V 0.166024 1.094676 56 V 0.172655 1.189759 57 V 0.174124 1.233874 58 V 0.179174 1.639087 59 V 0.187346 1.287316 60 V 0.204564 1.974388 61 V 0.228629 1.494602 62 V 0.242476 2.088663 63 V 0.268980 2.377378 64 V 0.304047 1.764561 65 V 0.321825 1.745173 66 V 0.328003 1.889411 67 V 0.356648 1.859423 68 V 0.379275 2.139183 69 V 0.414818 2.190645 70 V 0.489607 2.151831 71 V 0.509324 2.051027 72 V 0.513622 1.970429 73 V 0.525129 2.241121 74 V 0.531077 1.866434 75 V 0.537430 2.157810 76 V 0.542932 1.855175 77 V 0.553991 1.780428 78 V 0.565530 2.282882 79 V 0.585801 2.355898 80 V 0.587270 1.972589 81 V 0.590581 2.230022 82 V 0.602591 2.034322 83 V 0.612277 2.607944 84 V 0.619555 2.340898 85 V 0.629750 2.110448 86 V 0.638529 2.157215 87 V 0.655542 2.406957 88 V 0.676483 2.164183 89 V 0.688337 2.820622 90 V 0.711203 2.191246 91 V 0.737557 2.563889 92 V 0.746344 2.280233 93 V 0.771379 2.362184 94 V 0.806844 2.459603 95 V 0.820487 2.697619 96 V 0.825248 2.644040 97 V 0.843568 2.897577 98 V 0.848937 2.711181 99 V 0.857427 2.552309 100 V 0.861342 2.682051 101 V 0.871959 2.641333 102 V 0.887925 2.599646 103 V 0.892932 2.688066 104 V 0.910138 2.582226 105 V 0.932060 2.614566 106 V 0.937246 2.599554 107 V 0.950994 2.693742 108 V 0.957303 2.406559 109 V 0.979636 2.515717 110 V 0.996533 2.449696 111 V 1.005153 2.352326 112 V 1.022258 2.518891 113 V 1.041780 3.444367 114 V 1.052119 3.404326 115 V 1.084880 2.798382 116 V 1.133687 2.524269 117 V 1.165820 2.393452 118 V 1.181965 2.439726 119 V 1.221507 2.706906 120 V 1.243751 2.399041 121 V 1.261189 2.759268 122 V 1.289772 2.470158 123 V 1.296461 2.613338 124 V 1.335846 2.478536 125 V 1.344062 3.031914 126 V 1.368243 2.515981 127 V 1.380897 2.549181 128 V 1.417512 2.774217 129 V 1.447683 2.606473 130 V 1.455417 2.621227 131 V 1.480811 2.690803 132 V 1.497949 2.687832 133 V 1.516157 2.713952 134 V 1.528274 2.693494 135 V 1.546307 2.823169 136 V 1.592296 2.894075 137 V 1.682103 2.880858 138 V 1.699251 2.967179 139 V 1.765278 3.096546 140 V 1.791168 3.039916 141 V 1.809182 3.349706 142 V 1.811039 2.832075 143 V 1.823744 3.412313 144 V 1.837614 3.275543 145 V 1.863963 3.151704 146 V 1.869967 3.049745 147 V 1.894632 3.098294 148 V 1.918752 3.129033 149 V 1.936105 3.157274 150 V 1.947558 3.509010 151 V 1.985499 3.512892 152 V 2.016372 3.231963 153 V 2.024934 3.621012 154 V 2.050893 3.561283 155 V 2.076090 3.693564 156 V 2.094344 3.780419 157 V 2.107179 3.376758 158 V 2.143093 3.592437 159 V 2.145327 3.575108 160 V 2.149227 3.373916 161 V 2.209489 3.558769 162 V 2.216056 3.625698 163 V 2.245674 3.666949 164 V 2.248843 3.539564 165 V 2.301776 3.545198 166 V 2.312018 3.562233 167 V 2.321918 4.020551 168 V 2.342861 3.890919 169 V 2.358981 3.865685 170 V 2.381435 3.645849 171 V 2.423745 3.699533 172 V 2.447740 4.049952 173 V 2.520008 4.137153 174 V 2.547765 3.826210 175 V 2.598285 4.389023 176 V 2.618165 4.434212 177 V 2.664081 3.947799 178 V 2.671747 4.276539 179 V 2.707764 3.988140 180 V 2.735775 4.598738 181 V 2.764209 4.500322 182 V 2.776030 4.618395 183 V 2.831108 4.542738 184 V 2.907518 4.694231 185 V 2.955751 4.775582 186 V 2.994362 5.034716 187 V 2.996523 4.807266 188 V 3.145882 5.005677 189 V 3.300913 5.276362 190 V 3.445696 5.325363 191 V 4.036805 10.461192 192 V 4.055600 10.397407 193 V 4.099318 10.226339 194 V 4.120752 10.318145 195 V 4.130530 10.447099 196 V 4.180768 10.443250 197 V 4.234462 10.225098 198 V 4.318065 10.455987 199 V 4.352974 10.428338 200 V 4.436867 10.704210 201 V 4.547539 10.577713 202 V 4.790366 10.624450 Total kinetic energy from orbitals= 5.496092138003D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112096/Gau-31867.EIn" output file "/scratch/webmo-13362/112096/Gau-31867.EOu" message file "/scratch/webmo-13362/112096/Gau-31867.EMs" fchk file "/scratch/webmo-13362/112096/Gau-31867.EFC" mat. el file "/scratch/webmo-13362/112096/Gau-31867.EUF" Writing Wrt12E file "/scratch/webmo-13362/112096/Gau-31867.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 20503 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C9H11O2N N-acyl-4-aminoanisole Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.19502 2 C 1 s Val( 2s) 1.13737 -0.21306 3 C 1 s Ryd( 3s) 0.00032 1.42115 4 C 1 s Ryd( 4s) 0.00002 4.10156 5 C 1 px Val( 2p) 1.24631 -0.09901 6 C 1 px Ryd( 3p) 0.00199 0.67651 7 C 1 py Val( 2p) 1.10769 -0.08341 8 C 1 py Ryd( 3p) 0.00091 0.54428 9 C 1 pz Val( 2p) 1.26297 -0.10466 10 C 1 pz Ryd( 3p) 0.00050 0.60812 11 C 1 dxy Ryd( 3d) 0.00052 2.04149 12 C 1 dxz Ryd( 3d) 0.00103 2.02615 13 C 1 dyz Ryd( 3d) 0.00049 1.88508 14 C 1 dx2y2 Ryd( 3d) 0.00115 2.18361 15 C 1 dz2 Ryd( 3d) 0.00100 2.07855 16 C 2 s Cor( 1s) 2.00000 -10.29196 17 C 2 s Val( 2s) 0.78346 -0.07863 18 C 2 s Ryd( 3s) 0.00343 1.35243 19 C 2 s Ryd( 4s) 0.00031 3.45011 20 C 2 px Val( 2p) 0.75577 0.07470 21 C 2 px Ryd( 3p) 0.01460 0.72658 22 C 2 py Val( 2p) 0.92969 -0.00716 23 C 2 py Ryd( 3p) 0.00881 0.90019 24 C 2 pz Val( 2p) 0.80370 -0.11007 25 C 2 pz Ryd( 3p) 0.00205 0.59869 26 C 2 dxy Ryd( 3d) 0.00243 2.43756 27 C 2 dxz Ryd( 3d) 0.00277 2.11791 28 C 2 dyz Ryd( 3d) 0.00077 1.93734 29 C 2 dx2y2 Ryd( 3d) 0.00296 2.56809 30 C 2 dz2 Ryd( 3d) 0.00042 2.29458 31 N 3 s Cor( 1s) 2.00000 -14.37530 32 N 3 s Val( 2s) 1.25250 -0.42272 33 N 3 s Ryd( 3s) 0.00065 1.63634 34 N 3 s Ryd( 4s) 0.00004 3.97480 35 N 3 px Val( 2p) 1.36871 -0.23150 36 N 3 px Ryd( 3p) 0.00231 1.41133 37 N 3 py Val( 2p) 1.32683 -0.21563 38 N 3 py Ryd( 3p) 0.00178 1.18111 39 N 3 pz Val( 2p) 1.66818 -0.25626 40 N 3 pz Ryd( 3p) 0.00222 0.79075 41 N 3 dxy Ryd( 3d) 0.00127 2.44643 42 N 3 dxz Ryd( 3d) 0.00030 1.79649 43 N 3 dyz Ryd( 3d) 0.00046 1.83570 44 N 3 dx2y2 Ryd( 3d) 0.00074 2.39014 45 N 3 dz2 Ryd( 3d) 0.00119 2.20537 46 C 4 s Cor( 1s) 2.00000 -10.22888 47 C 4 s Val( 2s) 0.83745 -0.05290 48 C 4 s Ryd( 3s) 0.00068 1.02669 49 C 4 s Ryd( 4s) 0.00008 4.20853 50 C 4 px Val( 2p) 1.08876 -0.01268 51 C 4 px Ryd( 3p) 0.00627 1.07676 52 C 4 py Val( 2p) 0.89046 0.01567 53 C 4 py Ryd( 3p) 0.00415 1.03546 54 C 4 pz Val( 2p) 1.03869 -0.10502 55 C 4 pz Ryd( 3p) 0.00132 0.67426 56 C 4 dxy Ryd( 3d) 0.00079 2.50586 57 C 4 dxz Ryd( 3d) 0.00065 1.93420 58 C 4 dyz Ryd( 3d) 0.00115 1.95544 59 C 4 dx2y2 Ryd( 3d) 0.00109 2.49067 60 C 4 dz2 Ryd( 3d) 0.00052 2.34355 61 C 5 s Cor( 1s) 2.00000 -10.18136 62 C 5 s Val( 2s) 0.96084 -0.07455 63 C 5 s Ryd( 3s) 0.00056 1.31131 64 C 5 s Ryd( 4s) 0.00006 4.04673 65 C 5 px Val( 2p) 1.21199 -0.03370 66 C 5 px Ryd( 3p) 0.00476 1.12015 67 C 5 py Val( 2p) 1.06197 0.00955 68 C 5 py Ryd( 3p) 0.00386 0.83974 69 C 5 pz Val( 2p) 0.99702 -0.09173 70 C 5 pz Ryd( 3p) 0.00066 0.64153 71 C 5 dxy Ryd( 3d) 0.00095 2.40851 72 C 5 dxz Ryd( 3d) 0.00042 1.82045 73 C 5 dyz Ryd( 3d) 0.00055 1.94037 74 C 5 dx2y2 Ryd( 3d) 0.00083 2.41208 75 C 5 dz2 Ryd( 3d) 0.00076 2.29540 76 C 6 s Cor( 1s) 2.00000 -10.18183 77 C 6 s Val( 2s) 0.96265 -0.08161 78 C 6 s Ryd( 3s) 0.00062 1.29951 79 C 6 s Ryd( 4s) 0.00007 4.05197 80 C 6 px Val( 2p) 1.11954 -0.01767 81 C 6 px Ryd( 3p) 0.00406 0.93820 82 C 6 py Val( 2p) 1.13924 -0.01329 83 C 6 py Ryd( 3p) 0.00514 0.95662 84 C 6 pz Val( 2p) 1.02494 -0.09533 85 C 6 pz Ryd( 3p) 0.00075 0.63515 86 C 6 dxy Ryd( 3d) 0.00095 2.39685 87 C 6 dxz Ryd( 3d) 0.00045 1.88176 88 C 6 dyz Ryd( 3d) 0.00050 1.88416 89 C 6 dx2y2 Ryd( 3d) 0.00078 2.39353 90 C 6 dz2 Ryd( 3d) 0.00076 2.28767 91 C 7 s Cor( 1s) 2.00000 -10.24198 92 C 7 s Val( 2s) 0.83248 -0.06252 93 C 7 s Ryd( 3s) 0.00101 1.23631 94 C 7 s Ryd( 4s) 0.00013 3.99253 95 C 7 px Val( 2p) 1.07468 -0.00977 96 C 7 px Ryd( 3p) 0.00434 0.95798 97 C 7 py Val( 2p) 0.77174 0.02663 98 C 7 py Ryd( 3p) 0.00755 0.98002 99 C 7 pz Val( 2p) 0.99855 -0.10493 100 C 7 pz Ryd( 3p) 0.00077 0.65848 101 C 7 dxy Ryd( 3d) 0.00130 2.49878 102 C 7 dxz Ryd( 3d) 0.00066 1.93272 103 C 7 dyz Ryd( 3d) 0.00178 2.00081 104 C 7 dx2y2 Ryd( 3d) 0.00167 2.49365 105 C 7 dz2 Ryd( 3d) 0.00054 2.35821 106 C 8 s Cor( 1s) 2.00000 -10.18993 107 C 8 s Val( 2s) 0.95696 -0.08836 108 C 8 s Ryd( 3s) 0.00051 1.23031 109 C 8 s Ryd( 4s) 0.00008 4.09577 110 C 8 px Val( 2p) 1.19577 -0.04773 111 C 8 px Ryd( 3p) 0.00415 1.11468 112 C 8 py Val( 2p) 1.07748 -0.00874 113 C 8 py Ryd( 3p) 0.00326 0.82162 114 C 8 pz Val( 2p) 1.07115 -0.10724 115 C 8 pz Ryd( 3p) 0.00092 0.63362 116 C 8 dxy Ryd( 3d) 0.00090 2.39516 117 C 8 dxz Ryd( 3d) 0.00038 1.81134 118 C 8 dyz Ryd( 3d) 0.00057 1.93073 119 C 8 dx2y2 Ryd( 3d) 0.00084 2.40468 120 C 8 dz2 Ryd( 3d) 0.00080 2.27965 121 C 9 s Cor( 1s) 2.00000 -10.19431 122 C 9 s Val( 2s) 0.94794 -0.08638 123 C 9 s Ryd( 3s) 0.00057 1.32358 124 C 9 s Ryd( 4s) 0.00007 4.01929 125 C 9 px Val( 2p) 1.11576 -0.02436 126 C 9 px Ryd( 3p) 0.00402 0.94048 127 C 9 py Val( 2p) 1.12975 -0.02919 128 C 9 py Ryd( 3p) 0.00411 0.92912 129 C 9 pz Val( 2p) 1.04316 -0.10723 130 C 9 pz Ryd( 3p) 0.00063 0.62234 131 C 9 dxy Ryd( 3d) 0.00102 2.38665 132 C 9 dxz Ryd( 3d) 0.00047 1.87307 133 C 9 dyz Ryd( 3d) 0.00047 1.87095 134 C 9 dx2y2 Ryd( 3d) 0.00070 2.38814 135 C 9 dz2 Ryd( 3d) 0.00078 2.27866 136 H 10 s Val( 1s) 0.76862 0.08391 137 H 10 s Ryd( 2s) 0.00102 0.59565 138 H 11 s Val( 1s) 0.75696 0.09751 139 H 11 s Ryd( 2s) 0.00076 0.64490 140 O 12 s Cor( 1s) 2.00000 -19.17463 141 O 12 s Val( 2s) 1.59157 -0.69416 142 O 12 s Ryd( 3s) 0.00073 2.32089 143 O 12 s Ryd( 4s) 0.00004 3.58903 144 O 12 px Val( 2p) 1.55369 -0.29015 145 O 12 px Ryd( 3p) 0.00119 1.42008 146 O 12 py Val( 2p) 1.52067 -0.28994 147 O 12 py Ryd( 3p) 0.00180 1.26634 148 O 12 pz Val( 2p) 1.84363 -0.29957 149 O 12 pz Ryd( 3p) 0.00215 1.07067 150 O 12 dxy Ryd( 3d) 0.00154 2.23609 151 O 12 dxz Ryd( 3d) 0.00105 1.90514 152 O 12 dyz Ryd( 3d) 0.00124 1.93868 153 O 12 dx2y2 Ryd( 3d) 0.00263 2.54824 154 O 12 dz2 Ryd( 3d) 0.00148 2.17349 155 C 13 s Cor( 1s) 2.00000 -10.24020 156 C 13 s Val( 2s) 1.10143 -0.21854 157 C 13 s Ryd( 3s) 0.00129 1.15963 158 C 13 s Ryd( 4s) 0.00003 4.20732 159 C 13 px Val( 2p) 0.79180 -0.05115 160 C 13 px Ryd( 3p) 0.00293 0.53474 161 C 13 py Val( 2p) 1.18674 -0.10231 162 C 13 py Ryd( 3p) 0.00234 0.77711 163 C 13 pz Val( 2p) 1.22164 -0.09984 164 C 13 pz Ryd( 3p) 0.00028 0.59275 165 C 13 dxy Ryd( 3d) 0.00108 1.98867 166 C 13 dxz Ryd( 3d) 0.00212 2.08738 167 C 13 dyz Ryd( 3d) 0.00056 1.85341 168 C 13 dx2y2 Ryd( 3d) 0.00192 2.21512 169 C 13 dz2 Ryd( 3d) 0.00126 2.09078 170 H 14 s Val( 1s) 0.77025 0.08999 171 H 14 s Ryd( 2s) 0.00049 0.60656 172 H 15 s Val( 1s) 0.79722 0.06592 173 H 15 s Ryd( 2s) 0.00190 0.66137 174 H 16 s Val( 1s) 0.79722 0.06592 175 H 16 s Ryd( 2s) 0.00190 0.66137 176 H 17 s Val( 1s) 0.74629 0.11729 177 H 17 s Ryd( 2s) 0.00111 0.60271 178 H 18 s Val( 1s) 0.71961 0.15075 179 H 18 s Ryd( 2s) 0.00149 0.68863 180 H 19 s Val( 1s) 0.58164 0.12273 181 H 19 s Ryd( 2s) 0.00168 0.64353 182 O 20 s Cor( 1s) 2.00000 -19.11188 183 O 20 s Val( 2s) 1.69967 -0.64303 184 O 20 s Ryd( 3s) 0.00046 1.95613 185 O 20 s Ryd( 4s) 0.00005 3.67480 186 O 20 px Val( 2p) 1.63688 -0.25129 187 O 20 px Ryd( 3p) 0.00058 1.29436 188 O 20 py Val( 2p) 1.79549 -0.23568 189 O 20 py Ryd( 3p) 0.00145 1.31741 190 O 20 pz Val( 2p) 1.47302 -0.22220 191 O 20 pz Ryd( 3p) 0.00083 1.04673 192 O 20 dxy Ryd( 3d) 0.00377 2.36317 193 O 20 dxz Ryd( 3d) 0.00303 1.97976 194 O 20 dyz Ryd( 3d) 0.00084 1.88129 195 O 20 dx2y2 Ryd( 3d) 0.00358 2.26834 196 O 20 dz2 Ryd( 3d) 0.00113 2.09300 197 H 21 s Val( 1s) 0.73764 0.09476 198 H 21 s Ryd( 2s) 0.00083 0.64604 199 H 22 s Val( 1s) 0.77571 0.07100 200 H 22 s Ryd( 2s) 0.00087 0.65811 201 H 23 s Val( 1s) 0.73764 0.09476 202 H 23 s Ryd( 2s) 0.00083 0.64604 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.76226 2.00000 4.75435 0.00791 6.76226 C 2 0.68883 2.00000 3.27263 0.03854 5.31117 N 3 -0.62716 2.00000 5.61621 0.01095 7.62716 C 4 0.12793 2.00000 3.85536 0.01671 5.87207 C 5 -0.24521 2.00000 4.23181 0.01340 6.24521 C 6 -0.26043 2.00000 4.24636 0.01407 6.26043 C 7 0.30280 2.00000 3.67745 0.01975 5.69720 C 8 -0.31375 2.00000 4.30136 0.01240 6.31375 C 9 -0.24945 2.00000 4.23661 0.01284 6.24945 H 10 0.23036 0.00000 0.76862 0.00102 0.76964 H 11 0.24227 0.00000 0.75696 0.00076 0.75773 O 12 -0.52340 2.00000 6.50956 0.01384 8.52340 C 13 -0.31541 2.00000 4.30162 0.01380 6.31541 H 14 0.22925 0.00000 0.77025 0.00049 0.77075 H 15 0.20087 0.00000 0.79722 0.00190 0.79913 H 16 0.20087 0.00000 0.79722 0.00190 0.79913 H 17 0.25260 0.00000 0.74629 0.00111 0.74740 H 18 0.27890 0.00000 0.71961 0.00149 0.72110 H 19 0.41668 0.00000 0.58164 0.00168 0.58332 O 20 -0.62079 2.00000 6.60506 0.01573 8.62079 H 21 0.26153 0.00000 0.73764 0.00083 0.73847 H 22 0.22341 0.00000 0.77571 0.00087 0.77659 H 23 0.26153 0.00000 0.73764 0.00083 0.73847 ==================================================================== * Total * 0.00000 23.99997 63.79719 0.20284 88.00000 Natural Population --------------------------------------------------------- Core 23.99997 ( 99.9999% of 24) Valence 63.79719 ( 99.6831% of 64) Natural Minimal Basis 87.79716 ( 99.7695% of 88) Natural Rydberg Basis 0.20284 ( 0.2305% of 88) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.62) C 2 [core]2s( 0.78)2p( 2.49)3p( 0.03)3d( 0.01) N 3 [core]2s( 1.25)2p( 4.36)3p( 0.01) C 4 [core]2s( 0.84)2p( 3.02)3p( 0.01) C 5 [core]2s( 0.96)2p( 3.27)3p( 0.01) C 6 [core]2s( 0.96)2p( 3.28)3p( 0.01) C 7 [core]2s( 0.83)2p( 2.84)3p( 0.01)3d( 0.01) C 8 [core]2s( 0.96)2p( 3.34)3p( 0.01) C 9 [core]2s( 0.95)2p( 3.29)3p( 0.01) H 10 1s( 0.77) H 11 1s( 0.76) O 12 [core]2s( 1.59)2p( 4.92)3p( 0.01)3d( 0.01) C 13 [core]2s( 1.10)2p( 3.20)3p( 0.01)3d( 0.01) H 14 1s( 0.77) H 15 1s( 0.80) H 16 1s( 0.80) H 17 1s( 0.75) H 18 1s( 0.72) H 19 1s( 0.58) O 20 [core]2s( 1.70)2p( 4.91)3d( 0.01) H 21 1s( 0.74) H 22 1s( 0.78) H 23 1s( 0.74) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 84.21623 3.78377 12 25 0 7 5 4 2 2 1.89 84.21623 3.78377 12 25 0 7 5 4 3 2 1.88 84.21623 3.78377 12 25 0 7 5 4 4 2 1.86 84.21623 3.78377 12 25 0 7 4 4 5 2 1.84 84.09290 3.90710 12 24 0 8 4 4 6 2 1.80 84.21771 3.78229 12 25 0 7 3 4 7 2 1.71 84.82044 3.17956 12 26 0 6 2 4 8 2 1.70 85.50234 2.49766 12 27 0 5 1 4 9 2 1.68 85.50234 2.49766 12 27 0 5 1 4 10 2 1.66 85.99489 2.00511 12 27 0 5 0 4 11 2 1.62 85.99489 2.00511 12 27 0 5 0 4 12 2 1.50 85.99489 2.00511 12 27 0 5 0 4 13 2 1.47 85.47935 2.52065 12 26 0 6 0 4 14 2 1.44 85.47935 2.52065 12 26 0 6 0 4 15 2 1.43 85.47935 2.52065 12 26 0 6 0 4 16 2 1.42 84.90781 3.09219 12 25 0 7 0 5 17 2 1.66 85.99489 2.00511 12 27 0 5 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 23.99997 (100.000% of 24) Valence Lewis 61.99492 ( 96.867% of 64) ================== ============================= Total Lewis 85.99489 ( 97.721% of 88) ----------------------------------------------------- Valence non-Lewis 1.87175 ( 2.127% of 88) Rydberg non-Lewis 0.13335 ( 0.152% of 88) ================== ============================= Total non-Lewis 2.00511 ( 2.279% of 88) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) N 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) O 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) O 20 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.66848) LP ( 1) N 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0107 0.0000 0.0074 0.0034 0.0000 0.0000 14. (1.96347) LP ( 1) O 12 s( 39.13%)p 1.55( 60.79%)d 0.00( 0.08%) 0.0000 0.6256 0.0049 -0.0011 0.5727 -0.0027 -0.5290 0.0040 0.0000 0.0000 0.0257 0.0000 0.0000 -0.0017 0.0105 15. (1.84564) LP ( 2) O 12 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0017 0.0000 -0.0226 0.0240 0.0000 0.0000 16. (1.97510) LP ( 1) O 20 s( 58.96%)p 0.70( 41.00%)d 0.00( 0.05%) 0.0000 0.7678 0.0073 -0.0009 0.5723 -0.0003 -0.2872 0.0007 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0115 0.0113 17. (1.86082) LP ( 2) O 20 s( 0.01%)p99.99( 99.80%)d18.58( 0.19%) 0.0000 0.0088 0.0046 0.0014 -0.4575 -0.0044 -0.8880 -0.0108 0.0000 0.0000 0.0266 0.0000 0.0000 0.0343 -0.0005 18. (1.98691) BD ( 1) C 1- C 2 ( 51.27%) 0.7160* C 1 s( 27.05%)p 2.69( 72.89%)d 0.00( 0.07%) 0.0000 0.5200 -0.0010 -0.0024 0.0060 0.0053 -0.8537 -0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0234 -0.0115 ( 48.73%) 0.6981* C 2 s( 35.59%)p 1.81( 64.35%)d 0.00( 0.06%) 0.0000 0.5961 0.0242 -0.0032 -0.0246 0.0177 0.8015 -0.0159 0.0000 0.0000 -0.0085 0.0000 0.0000 -0.0211 -0.0083 19. (1.97805) BD ( 1) C 1- H 21 ( 62.88%) 0.7930* C 1 s( 23.99%)p 3.17( 75.94%)d 0.00( 0.08%) 0.0000 0.4898 0.0000 0.0007 0.4114 -0.0035 0.3009 0.0095 -0.7067 0.0024 0.0065 -0.0200 -0.0108 0.0032 0.0146 ( 37.12%) 0.6093* H 21 s(100.00%) 1.0000 0.0005 20. (1.99000) BD ( 1) C 1- H 22 ( 61.23%) 0.7825* C 1 s( 24.95%)p 3.00( 74.96%)d 0.00( 0.08%) 0.0000 0.4995 -0.0017 0.0005 -0.8126 0.0035 0.2983 0.0159 0.0000 0.0000 -0.0142 0.0000 0.0000 0.0198 -0.0158 ( 38.77%) 0.6226* H 22 s(100.00%) 1.0000 0.0010 21. (1.97805) BD ( 1) C 1- H 23 ( 62.88%) 0.7930* C 1 s( 23.99%)p 3.17( 75.94%)d 0.00( 0.08%) 0.0000 0.4898 0.0000 0.0007 0.4114 -0.0035 0.3009 0.0095 0.7067 -0.0024 0.0065 0.0200 0.0108 0.0032 0.0146 ( 37.12%) 0.6093* H 23 s(100.00%) 1.0000 0.0005 22. (1.99163) BD ( 1) C 2- N 3 ( 36.42%) 0.6035* C 2 s( 31.30%)p 2.19( 68.57%)d 0.00( 0.13%) 0.0000 0.5594 -0.0050 0.0037 -0.7032 -0.0206 -0.4366 -0.0108 0.0000 0.0000 0.0269 0.0000 0.0000 0.0180 -0.0154 ( 63.58%) 0.7974* N 3 s( 37.06%)p 1.70( 62.87%)d 0.00( 0.06%) 0.0000 0.6088 -0.0038 0.0017 0.7134 -0.0004 0.3459 0.0133 0.0000 0.0000 0.0154 0.0000 0.0000 0.0117 -0.0164 23. (1.99483) BD ( 1) C 2- O 20 ( 34.78%) 0.5898* C 2 s( 33.00%)p 2.03( 66.85%)d 0.00( 0.15%) 0.0000 0.5737 -0.0295 0.0031 0.7070 0.0554 -0.4059 -0.0277 0.0000 0.0000 -0.0311 0.0000 0.0000 0.0166 -0.0163 ( 65.22%) 0.8076* O 20 s( 41.01%)p 1.43( 58.68%)d 0.01( 0.31%) 0.0000 0.6403 -0.0135 0.0018 -0.6783 0.0097 0.3557 -0.0063 0.0000 0.0000 -0.0398 0.0000 0.0000 0.0289 -0.0258 24. (1.99246) BD ( 2) C 2- O 20 ( 30.25%) 0.5500* C 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0424 0.0000 0.0434 -0.0249 0.0000 0.0000 ( 69.75%) 0.8352* O 20 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0120 0.0000 -0.0461 0.0237 0.0000 0.0000 25. (1.98685) BD ( 1) N 3- C 4 ( 61.74%) 0.7857* N 3 s( 36.62%)p 1.73( 63.32%)d 0.00( 0.06%) 0.0000 0.6051 -0.0022 0.0013 -0.1366 -0.0076 -0.7839 0.0013 0.0000 0.0000 0.0061 0.0000 0.0000 -0.0156 -0.0172 ( 38.26%) 0.6186* C 4 s( 27.94%)p 2.58( 71.96%)d 0.00( 0.10%) 0.0000 0.5282 -0.0184 -0.0004 0.2016 -0.0024 0.8236 0.0246 0.0000 0.0000 0.0103 0.0000 0.0000 -0.0239 -0.0181 26. (1.98468) BD ( 1) N 3- H 19 ( 71.25%) 0.8441* N 3 s( 26.21%)p 2.81( 73.71%)d 0.00( 0.08%) 0.0000 0.5119 0.0020 -0.0031 -0.6869 -0.0039 0.5150 0.0081 0.0000 0.0000 -0.0206 0.0000 0.0000 0.0058 -0.0193 ( 28.75%) 0.5362* H 19 s(100.00%) 1.0000 0.0054 27. (1.97388) BD ( 1) C 4- C 5 ( 51.47%) 0.7175* C 4 s( 36.44%)p 1.74( 63.52%)d 0.00( 0.04%) 0.0000 0.6036 0.0082 -0.0001 0.5928 0.0087 -0.5324 0.0149 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0018 -0.0123 ( 48.53%) 0.6966* C 5 s( 33.81%)p 1.96( 66.12%)d 0.00( 0.07%) 0.0000 0.5814 -0.0069 0.0020 -0.5527 0.0097 0.5959 0.0226 0.0000 0.0000 -0.0209 0.0000 0.0000 0.0006 -0.0168 28. (1.97610) BD ( 1) C 4- C 9 ( 50.88%) 0.7133* C 4 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.05%) 0.0000 0.5957 0.0025 0.0000 -0.7794 0.0002 -0.1917 0.0197 0.0000 0.0000 0.0058 0.0000 0.0000 0.0168 -0.0130 ( 49.12%) 0.7009* C 9 s( 35.39%)p 1.82( 64.54%)d 0.00( 0.07%) 0.0000 0.5949 -0.0048 0.0025 0.7652 0.0022 0.2435 0.0244 0.0000 0.0000 0.0108 0.0000 0.0000 0.0170 -0.0168 29. (1.68104) BD ( 2) C 4- C 9 ( 49.82%) 0.7058* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0134 0.0000 -0.0159 -0.0100 0.0000 0.0000 ( 50.18%) 0.7084* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0100 0.0000 0.0202 -0.0030 0.0000 0.0000 30. (1.97476) BD ( 1) C 5- C 6 ( 49.96%) 0.7068* C 5 s( 35.83%)p 1.79( 64.11%)d 0.00( 0.06%) 0.0000 0.5985 -0.0113 0.0001 -0.2044 0.0294 -0.7732 -0.0232 0.0000 0.0000 0.0129 0.0000 0.0000 -0.0143 -0.0159 ( 50.04%) 0.7074* C 6 s( 36.37%)p 1.75( 63.57%)d 0.00( 0.06%) 0.0000 0.6030 -0.0102 0.0005 0.2217 0.0359 0.7650 0.0057 0.0000 0.0000 0.0063 0.0000 0.0000 -0.0175 -0.0157 31. (1.70744) BD ( 2) C 5- C 6 ( 48.99%) 0.7000* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0103 0.0000 -0.0172 -0.0155 0.0000 0.0000 ( 51.01%) 0.7142* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0139 0.0000 -0.0070 0.0206 0.0000 0.0000 32. (1.97947) BD ( 1) C 5- H 18 ( 64.21%) 0.8013* C 5 s( 30.28%)p 2.30( 69.65%)d 0.00( 0.07%) 0.0000 0.5501 0.0143 -0.0014 0.8070 -0.0086 0.2123 -0.0077 0.0000 0.0000 0.0112 0.0000 0.0000 0.0178 -0.0157 ( 35.79%) 0.5982* H 18 s(100.00%) 1.0000 0.0037 33. (1.97606) BD ( 1) C 6- C 7 ( 49.36%) 0.7026* C 6 s( 34.45%)p 1.90( 65.48%)d 0.00( 0.07%) 0.0000 0.5869 -0.0069 0.0020 -0.7726 -0.0046 -0.2383 -0.0315 0.0000 0.0000 0.0103 0.0000 0.0000 0.0179 -0.0167 ( 50.64%) 0.7116* C 7 s( 36.49%)p 1.74( 63.46%)d 0.00( 0.05%) 0.0000 0.6041 0.0021 -0.0011 0.7739 -0.0008 0.1855 -0.0357 0.0000 0.0000 0.0069 0.0000 0.0000 0.0180 -0.0113 34. (1.97939) BD ( 1) C 6- H 17 ( 62.67%) 0.7917* C 6 s( 29.10%)p 2.43( 70.83%)d 0.00( 0.07%) 0.0000 0.5393 0.0135 -0.0022 0.5932 -0.0045 -0.5969 0.0106 0.0000 0.0000 -0.0211 0.0000 0.0000 -0.0018 -0.0157 ( 37.33%) 0.6109* H 17 s(100.00%) 1.0000 0.0016 35. (1.98075) BD ( 1) C 7- C 8 ( 49.91%) 0.7065* C 7 s( 37.86%)p 1.64( 62.09%)d 0.00( 0.05%) 0.0000 0.6153 0.0088 -0.0006 -0.6024 -0.0070 0.5078 -0.0068 0.0000 0.0000 -0.0190 0.0000 0.0000 0.0032 -0.0114 ( 50.09%) 0.7077* C 8 s( 34.60%)p 1.89( 65.33%)d 0.00( 0.07%) 0.0000 0.5882 -0.0030 0.0030 0.5433 -0.0102 -0.5979 -0.0222 0.0000 0.0000 -0.0206 0.0000 0.0000 -0.0003 -0.0169 36. (1.66777) BD ( 2) C 7- C 8 ( 47.12%) 0.6864* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0145 0.0000 -0.0074 0.0204 0.0000 0.0000 ( 52.88%) 0.7272* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0125 0.0000 0.0199 -0.0061 0.0000 0.0000 37. (1.99138) BD ( 1) C 7- O 12 ( 32.63%) 0.5713* C 7 s( 25.42%)p 2.93( 74.40%)d 0.01( 0.18%) 0.0000 0.5038 -0.0208 0.0037 -0.1934 0.0169 -0.8395 -0.0399 0.0000 0.0000 0.0149 0.0000 0.0000 -0.0338 -0.0214 ( 67.37%) 0.8208* O 12 s( 32.76%)p 2.05( 67.10%)d 0.00( 0.14%) 0.0000 0.5723 -0.0007 0.0013 0.1234 0.0056 0.8098 0.0025 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0307 -0.0209 38. (1.97375) BD ( 1) C 8- C 9 ( 50.02%) 0.7073* C 8 s( 36.08%)p 1.77( 63.86%)d 0.00( 0.06%) 0.0000 0.6006 -0.0123 0.0001 0.2005 -0.0254 0.7728 0.0230 0.0000 0.0000 0.0119 0.0000 0.0000 -0.0138 -0.0165 ( 49.98%) 0.7069* C 9 s( 36.19%)p 1.76( 63.76%)d 0.00( 0.06%) 0.0000 0.6014 -0.0117 0.0000 -0.2237 -0.0355 -0.7656 -0.0066 0.0000 0.0000 0.0069 0.0000 0.0000 -0.0168 -0.0158 39. (1.97953) BD ( 1) C 8- H 11 ( 62.15%) 0.7884* C 8 s( 29.22%)p 2.42( 70.70%)d 0.00( 0.07%) 0.0000 0.5405 0.0120 -0.0027 -0.8144 0.0043 -0.2089 0.0123 0.0000 0.0000 0.0103 0.0000 0.0000 0.0190 -0.0162 ( 37.85%) 0.6152* H 11 s(100.00%) 1.0000 0.0009 40. (1.98100) BD ( 1) C 9- H 10 ( 61.59%) 0.7848* C 9 s( 28.34%)p 2.53( 71.59%)d 0.00( 0.08%) 0.0000 0.5321 0.0136 -0.0021 -0.6022 -0.0005 0.5941 -0.0152 0.0000 0.0000 -0.0222 0.0000 0.0000 -0.0002 -0.0163 ( 38.41%) 0.6197* H 10 s(100.00%) 1.0000 0.0013 41. (1.99269) BD ( 1) O 12- C 13 ( 68.02%) 0.8247* O 12 s( 28.06%)p 2.56( 71.80%)d 0.00( 0.14%) 0.0000 0.5297 -0.0091 0.0009 -0.8091 0.0022 -0.2505 -0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0303 -0.0218 ( 31.98%) 0.5655* C 13 s( 20.66%)p 3.83( 79.10%)d 0.01( 0.24%) 0.0000 0.4534 -0.0317 0.0010 0.8326 0.0498 0.3085 -0.0145 0.0000 0.0000 0.0278 0.0000 0.0000 0.0311 -0.0252 42. (1.99089) BD ( 1) C 13- H 14 ( 61.55%) 0.7845* C 13 s( 26.10%)p 2.83( 73.80%)d 0.00( 0.10%) 0.0000 0.5109 -0.0061 0.0009 0.0403 0.0027 -0.8580 0.0143 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0273 -0.0141 ( 38.45%) 0.6201* H 14 s(100.00%) 1.0000 0.0008 43. (1.99602) BD ( 1) C 13- H 15 ( 60.69%) 0.7791* C 13 s( 26.65%)p 2.75( 73.25%)d 0.00( 0.10%) 0.0000 0.5161 0.0107 -0.0006 -0.3868 -0.0063 0.2885 -0.0184 0.7067 0.0004 -0.0093 -0.0210 0.0141 0.0019 0.0159 ( 39.31%) 0.6270* H 15 s(100.00%) 1.0000 0.0050 44. (1.99602) BD ( 1) C 13- H 16 ( 60.69%) 0.7791* C 13 s( 26.65%)p 2.75( 73.25%)d 0.00( 0.10%) 0.0000 0.5161 0.0107 -0.0006 -0.3868 -0.0063 0.2885 -0.0184 -0.7067 -0.0004 -0.0093 0.0210 -0.0141 0.0019 0.0159 ( 39.31%) 0.6270* H 16 s(100.00%) 1.0000 0.0050 ---------------- non-Lewis ---------------------------------------------------- 45. (0.05627) BD*( 1) C 1- C 2 ( 48.73%) 0.6981* C 1 s( 27.05%)p 2.69( 72.89%)d 0.00( 0.07%) 0.0000 -0.5200 0.0010 0.0024 -0.0060 -0.0053 0.8537 0.0004 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0234 0.0115 ( 51.27%) -0.7160* C 2 s( 35.59%)p 1.81( 64.35%)d 0.00( 0.06%) 0.0000 -0.5961 -0.0242 0.0032 0.0246 -0.0177 -0.8015 0.0159 0.0000 0.0000 0.0085 0.0000 0.0000 0.0211 0.0083 46. (0.00531) BD*( 1) C 1- H 21 ( 37.12%) 0.6093* C 1 s( 23.99%)p 3.17( 75.94%)d 0.00( 0.08%) 0.0000 -0.4898 0.0000 -0.0007 -0.4114 0.0035 -0.3009 -0.0095 0.7067 -0.0024 -0.0065 0.0200 0.0108 -0.0032 -0.0146 ( 62.88%) -0.7930* H 21 s(100.00%) -1.0000 -0.0005 47. (0.00688) BD*( 1) C 1- H 22 ( 38.77%) 0.6226* C 1 s( 24.95%)p 3.00( 74.96%)d 0.00( 0.08%) 0.0000 -0.4995 0.0017 -0.0005 0.8126 -0.0035 -0.2983 -0.0159 0.0000 0.0000 0.0142 0.0000 0.0000 -0.0198 0.0158 ( 61.23%) -0.7825* H 22 s(100.00%) -1.0000 -0.0010 48. (0.00531) BD*( 1) C 1- H 23 ( 37.12%) 0.6093* C 1 s( 23.99%)p 3.17( 75.94%)d 0.00( 0.08%) 0.0000 -0.4898 0.0000 -0.0007 -0.4114 0.0035 -0.3009 -0.0095 -0.7067 0.0024 -0.0065 -0.0200 -0.0108 -0.0032 -0.0146 ( 62.88%) -0.7930* H 23 s(100.00%) -1.0000 -0.0005 49. (0.07842) BD*( 1) C 2- N 3 ( 63.58%) 0.7974* C 2 s( 31.30%)p 2.19( 68.57%)d 0.00( 0.13%) 0.0000 0.5594 -0.0050 0.0037 -0.7032 -0.0206 -0.4366 -0.0108 0.0000 0.0000 0.0269 0.0000 0.0000 0.0180 -0.0154 ( 36.42%) -0.6035* N 3 s( 37.06%)p 1.70( 62.87%)d 0.00( 0.06%) 0.0000 0.6088 -0.0038 0.0017 0.7134 -0.0004 0.3459 0.0133 0.0000 0.0000 0.0154 0.0000 0.0000 0.0117 -0.0164 50. (0.01267) BD*( 1) C 2- O 20 ( 65.22%) 0.8076* C 2 s( 33.00%)p 2.03( 66.85%)d 0.00( 0.15%) 0.0000 0.5737 -0.0295 0.0031 0.7070 0.0554 -0.4059 -0.0277 0.0000 0.0000 -0.0311 0.0000 0.0000 0.0166 -0.0163 ( 34.78%) -0.5898* O 20 s( 41.01%)p 1.43( 58.68%)d 0.01( 0.31%) 0.0000 0.6403 -0.0135 0.0018 -0.6783 0.0097 0.3557 -0.0063 0.0000 0.0000 -0.0398 0.0000 0.0000 0.0289 -0.0258 51. (0.28810) BD*( 2) C 2- O 20 ( 69.75%) 0.8352* C 2 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0424 0.0000 0.0434 -0.0249 0.0000 0.0000 ( 30.25%) -0.5500* O 20 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0120 0.0000 -0.0461 0.0237 0.0000 0.0000 52. (0.02889) BD*( 1) N 3- C 4 ( 38.26%) 0.6186* N 3 s( 36.62%)p 1.73( 63.32%)d 0.00( 0.06%) 0.0000 -0.6051 0.0022 -0.0013 0.1366 0.0076 0.7839 -0.0013 0.0000 0.0000 -0.0061 0.0000 0.0000 0.0156 0.0172 ( 61.74%) -0.7857* C 4 s( 27.94%)p 2.58( 71.96%)d 0.00( 0.10%) 0.0000 -0.5282 0.0184 0.0004 -0.2016 0.0024 -0.8236 -0.0246 0.0000 0.0000 -0.0103 0.0000 0.0000 0.0239 0.0181 53. (0.01543) BD*( 1) N 3- H 19 ( 28.75%) 0.5362* N 3 s( 26.21%)p 2.81( 73.71%)d 0.00( 0.08%) 0.0000 -0.5119 -0.0020 0.0031 0.6869 0.0039 -0.5150 -0.0081 0.0000 0.0000 0.0206 0.0000 0.0000 -0.0058 0.0193 ( 71.25%) -0.8441* H 19 s(100.00%) -1.0000 -0.0054 54. (0.02203) BD*( 1) C 4- C 5 ( 48.53%) 0.6966* C 4 s( 36.44%)p 1.74( 63.52%)d 0.00( 0.04%) 0.0000 0.6036 0.0082 -0.0001 0.5928 0.0087 -0.5324 0.0149 0.0000 0.0000 -0.0164 0.0000 0.0000 0.0018 -0.0123 ( 51.47%) -0.7175* C 5 s( 33.81%)p 1.96( 66.12%)d 0.00( 0.07%) 0.0000 0.5814 -0.0069 0.0020 -0.5527 0.0097 0.5959 0.0226 0.0000 0.0000 -0.0209 0.0000 0.0000 0.0006 -0.0168 55. (0.01905) BD*( 1) C 4- C 9 ( 49.12%) 0.7009* C 4 s( 35.49%)p 1.82( 64.47%)d 0.00( 0.05%) 0.0000 -0.5957 -0.0025 0.0000 0.7794 -0.0002 0.1917 -0.0197 0.0000 0.0000 -0.0058 0.0000 0.0000 -0.0168 0.0130 ( 50.88%) -0.7133* C 9 s( 35.39%)p 1.82( 64.54%)d 0.00( 0.07%) 0.0000 -0.5949 0.0048 -0.0025 -0.7652 -0.0022 -0.2435 -0.0244 0.0000 0.0000 -0.0108 0.0000 0.0000 -0.0170 0.0168 56. (0.40121) BD*( 2) C 4- C 9 ( 50.18%) 0.7084* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0134 0.0000 -0.0159 -0.0100 0.0000 0.0000 ( 49.82%) -0.7058* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0100 0.0000 0.0202 -0.0030 0.0000 0.0000 57. (0.01216) BD*( 1) C 5- C 6 ( 50.04%) 0.7074* C 5 s( 35.83%)p 1.79( 64.11%)d 0.00( 0.06%) 0.0000 -0.5985 0.0113 -0.0001 0.2044 -0.0294 0.7732 0.0232 0.0000 0.0000 -0.0129 0.0000 0.0000 0.0143 0.0159 ( 49.96%) -0.7068* C 6 s( 36.37%)p 1.75( 63.57%)d 0.00( 0.06%) 0.0000 -0.6030 0.0102 -0.0005 -0.2217 -0.0359 -0.7650 -0.0057 0.0000 0.0000 -0.0063 0.0000 0.0000 0.0175 0.0157 58. (0.31547) BD*( 2) C 5- C 6 ( 51.01%) 0.7142* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0103 0.0000 -0.0172 -0.0155 0.0000 0.0000 ( 48.99%) -0.7000* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0139 0.0000 -0.0070 0.0206 0.0000 0.0000 59. (0.01737) BD*( 1) C 5- H 18 ( 35.79%) 0.5982* C 5 s( 30.28%)p 2.30( 69.65%)d 0.00( 0.07%) 0.0000 -0.5501 -0.0143 0.0014 -0.8070 0.0086 -0.2123 0.0077 0.0000 0.0000 -0.0112 0.0000 0.0000 -0.0178 0.0157 ( 64.21%) -0.8013* H 18 s(100.00%) -1.0000 -0.0037 60. (0.02242) BD*( 1) C 6- C 7 ( 50.64%) 0.7116* C 6 s( 34.45%)p 1.90( 65.48%)d 0.00( 0.07%) 0.0000 -0.5869 0.0069 -0.0020 0.7726 0.0046 0.2383 0.0315 0.0000 0.0000 -0.0103 0.0000 0.0000 -0.0179 0.0167 ( 49.36%) -0.7026* C 7 s( 36.49%)p 1.74( 63.46%)d 0.00( 0.05%) 0.0000 -0.6041 -0.0021 0.0011 -0.7739 0.0008 -0.1855 0.0357 0.0000 0.0000 -0.0069 0.0000 0.0000 -0.0180 0.0113 61. (0.01191) BD*( 1) C 6- H 17 ( 37.33%) 0.6109* C 6 s( 29.10%)p 2.43( 70.83%)d 0.00( 0.07%) 0.0000 -0.5393 -0.0135 0.0022 -0.5932 0.0045 0.5969 -0.0106 0.0000 0.0000 0.0211 0.0000 0.0000 0.0018 0.0157 ( 62.67%) -0.7917* H 17 s(100.00%) -1.0000 -0.0016 62. (0.02799) BD*( 1) C 7- C 8 ( 50.09%) 0.7077* C 7 s( 37.86%)p 1.64( 62.09%)d 0.00( 0.05%) 0.0000 0.6153 0.0088 -0.0006 -0.6024 -0.0070 0.5078 -0.0068 0.0000 0.0000 -0.0190 0.0000 0.0000 0.0032 -0.0114 ( 49.91%) -0.7065* C 8 s( 34.60%)p 1.89( 65.33%)d 0.00( 0.07%) 0.0000 0.5882 -0.0030 0.0030 0.5433 -0.0102 -0.5979 -0.0222 0.0000 0.0000 -0.0206 0.0000 0.0000 -0.0003 -0.0169 63. (0.40251) BD*( 2) C 7- C 8 ( 52.88%) 0.7272* C 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0145 0.0000 -0.0074 0.0204 0.0000 0.0000 ( 47.12%) -0.6864* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0125 0.0000 0.0199 -0.0061 0.0000 0.0000 64. (0.02861) BD*( 1) C 7- O 12 ( 67.37%) 0.8208* C 7 s( 25.42%)p 2.93( 74.40%)d 0.01( 0.18%) 0.0000 0.5038 -0.0208 0.0037 -0.1934 0.0169 -0.8395 -0.0399 0.0000 0.0000 0.0149 0.0000 0.0000 -0.0338 -0.0214 ( 32.63%) -0.5713* O 12 s( 32.76%)p 2.05( 67.10%)d 0.00( 0.14%) 0.0000 0.5723 -0.0007 0.0013 0.1234 0.0056 0.8098 0.0025 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0307 -0.0209 65. (0.01177) BD*( 1) C 8- C 9 ( 49.98%) 0.7069* C 8 s( 36.08%)p 1.77( 63.86%)d 0.00( 0.06%) 0.0000 -0.6006 0.0123 -0.0001 -0.2005 0.0254 -0.7728 -0.0230 0.0000 0.0000 -0.0119 0.0000 0.0000 0.0138 0.0165 ( 50.02%) -0.7073* C 9 s( 36.19%)p 1.76( 63.76%)d 0.00( 0.06%) 0.0000 -0.6014 0.0117 0.0000 0.2237 0.0355 0.7656 0.0066 0.0000 0.0000 -0.0069 0.0000 0.0000 0.0168 0.0158 66. (0.01253) BD*( 1) C 8- H 11 ( 37.85%) 0.6152* C 8 s( 29.22%)p 2.42( 70.70%)d 0.00( 0.07%) 0.0000 -0.5405 -0.0120 0.0027 0.8144 -0.0043 0.2089 -0.0123 0.0000 0.0000 -0.0103 0.0000 0.0000 -0.0190 0.0162 ( 62.15%) -0.7884* H 11 s(100.00%) -1.0000 -0.0009 67. (0.01261) BD*( 1) C 9- H 10 ( 38.41%) 0.6197* C 9 s( 28.34%)p 2.53( 71.59%)d 0.00( 0.08%) 0.0000 -0.5321 -0.0136 0.0021 0.6022 0.0005 -0.5941 0.0152 0.0000 0.0000 0.0222 0.0000 0.0000 0.0002 0.0163 ( 61.59%) -0.7848* H 10 s(100.00%) -1.0000 -0.0013 68. (0.00747) BD*( 1) O 12- C 13 ( 31.98%) 0.5655* O 12 s( 28.06%)p 2.56( 71.80%)d 0.00( 0.14%) 0.0000 -0.5297 0.0091 -0.0009 0.8091 -0.0022 0.2505 0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0303 0.0218 ( 68.02%) -0.8247* C 13 s( 20.66%)p 3.83( 79.10%)d 0.01( 0.24%) 0.0000 -0.4534 0.0317 -0.0010 -0.8326 -0.0498 -0.3085 0.0145 0.0000 0.0000 -0.0278 0.0000 0.0000 -0.0311 0.0252 69. (0.00776) BD*( 1) C 13- H 14 ( 38.45%) 0.6201* C 13 s( 26.10%)p 2.83( 73.80%)d 0.00( 0.10%) 0.0000 -0.5109 0.0061 -0.0009 -0.0403 -0.0027 0.8580 -0.0143 0.0000 0.0000 0.0044 0.0000 0.0000 0.0273 0.0141 ( 61.55%) -0.7845* H 14 s(100.00%) -1.0000 -0.0008 70. (0.02081) BD*( 1) C 13- H 15 ( 39.31%) 0.6270* C 13 s( 26.65%)p 2.75( 73.25%)d 0.00( 0.10%) 0.0000 -0.5161 -0.0107 0.0006 0.3868 0.0063 -0.2885 0.0184 -0.7067 -0.0004 0.0093 0.0210 -0.0141 -0.0019 -0.0159 ( 60.69%) -0.7791* H 15 s(100.00%) -1.0000 -0.0050 71. (0.02081) BD*( 1) C 13- H 16 ( 39.31%) 0.6270* C 13 s( 26.65%)p 2.75( 73.25%)d 0.00( 0.10%) 0.0000 -0.5161 -0.0107 0.0006 0.3868 0.0063 -0.2885 0.0184 0.7067 0.0004 0.0093 -0.0210 0.0141 -0.0019 -0.0159 ( 60.69%) -0.7791* H 16 s(100.00%) -1.0000 -0.0050 72. (0.00197) RY ( 1) C 1 s( 2.48%)p38.78( 96.17%)d 0.55( 1.35%) 0.0000 -0.0029 0.1574 0.0011 0.0060 0.9728 0.0057 0.1231 0.0000 0.0000 -0.0900 0.0000 0.0000 -0.0704 0.0222 73. (0.00071) RY ( 2) C 1 s( 35.41%)p 1.31( 46.34%)d 0.52( 18.25%) 0.0000 -0.0099 0.5942 0.0307 -0.0086 -0.1526 -0.0060 0.6633 0.0000 0.0000 0.4048 0.0000 0.0000 -0.1138 0.0755 74. (0.00056) RY ( 3) C 1 s( 0.00%)p 1.00( 84.96%)d 0.18( 15.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0062 0.9217 0.0000 0.0925 -0.3766 0.0000 0.0000 75. (0.00018) RY ( 4) C 1 s( 0.00%)p 1.00( 10.29%)d 8.72( 89.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0226 0.3200 0.0000 0.3671 0.8731 0.0000 0.0000 76. (0.00009) RY ( 5) C 1 s( 2.37%)p15.36( 36.34%)d25.91( 61.30%) 77. (0.00004) RY ( 6) C 1 s( 64.95%)p 0.22( 14.44%)d 0.32( 20.60%) 78. (0.00002) RY ( 7) C 1 s( 2.39%)p 0.79( 1.89%)d39.98( 95.71%) 79. (0.00000) RY ( 8) C 1 s( 79.71%)p 0.04( 3.07%)d 0.22( 17.22%) 80. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 4.85%)d19.63( 95.15%) 81. (0.00000) RY (10) C 1 s( 12.71%)p 0.15( 1.94%)d 6.72( 85.36%) 82. (0.01617) RY ( 1) C 2 s( 11.16%)p 7.93( 88.50%)d 0.03( 0.35%) 0.0000 0.0408 0.3278 0.0496 0.0540 -0.8086 -0.0101 0.4776 0.0000 0.0000 -0.0185 0.0000 0.0000 0.0507 -0.0232 83. (0.00796) RY ( 2) C 2 s( 3.00%)p21.16( 63.55%)d11.14( 33.45%) 0.0000 0.0093 0.1582 -0.0702 -0.0272 0.4328 -0.0247 0.6684 0.0000 0.0000 -0.3563 0.0000 0.0000 -0.4555 0.0120 84. (0.00426) RY ( 3) C 2 s( 0.00%)p 1.00( 22.00%)d 3.55( 78.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0611 -0.4650 0.0000 0.8723 -0.1380 0.0000 0.0000 85. (0.00205) RY ( 4) C 2 s( 3.48%)p10.11( 35.22%)d17.60( 61.30%) 0.0000 -0.0048 0.1865 0.0006 -0.0016 -0.2725 -0.0288 -0.5264 0.0000 0.0000 -0.3216 0.0000 0.0000 -0.7138 -0.0033 86. (0.00118) RY ( 5) C 2 s( 0.00%)p 1.00( 54.83%)d 0.82( 45.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0228 0.7401 0.0000 0.4719 0.4786 0.0000 0.0000 87. (0.00092) RY ( 6) C 2 s( 41.27%)p 0.09( 3.69%)d 1.33( 55.04%) 0.0000 0.0049 0.6115 -0.1968 0.0298 0.1836 -0.0241 -0.0415 0.0000 0.0000 0.7127 0.0000 0.0000 -0.2003 0.0479 88. (0.00021) RY ( 7) C 2 s( 71.94%)p 0.10( 7.02%)d 0.29( 21.04%) 0.0000 -0.0145 0.5968 0.6025 -0.0151 0.2128 -0.0077 -0.1570 0.0000 0.0000 -0.3150 0.0000 0.0000 0.3334 -0.0067 89. (0.00019) RY ( 8) C 2 s( 68.90%)p 0.03( 2.14%)d 0.42( 28.96%) 0.0000 0.0069 -0.3165 0.7673 0.0138 -0.0260 0.0057 0.1430 0.0000 0.0000 0.4001 0.0000 0.0000 -0.3579 -0.0385 90. (0.00016) RY ( 9) C 2 s( 0.00%)p 1.00( 23.43%)d 3.27( 76.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 -0.4840 0.0000 -0.1204 0.8667 0.0000 0.0000 91. (0.00000) RY (10) C 2 s( 0.36%)p 0.32( 0.11%)d99.99( 99.53%) 92. (0.00296) RY ( 1) N 3 s( 9.07%)p 9.41( 85.30%)d 0.62( 5.63%) 0.0000 0.0140 0.3005 0.0147 0.0055 0.7678 -0.0027 -0.5133 0.0000 0.0000 -0.2286 0.0000 0.0000 0.0585 0.0243 93. (0.00224) RY ( 2) N 3 s( 0.00%)p 1.00( 89.67%)d 0.12( 10.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 0.9469 0.0000 -0.0025 -0.3214 0.0000 0.0000 94. (0.00160) RY ( 3) N 3 s( 15.76%)p 4.71( 74.22%)d 0.64( 10.02%) 0.0000 0.0066 0.3969 0.0044 -0.0019 -0.5381 0.0065 -0.6728 0.0000 0.0000 0.2708 0.0000 0.0000 0.1588 0.0404 95. (0.00043) RY ( 4) N 3 s( 0.00%)p 1.00( 5.53%)d17.07( 94.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 0.2352 0.0000 0.6873 0.6873 0.0000 0.0000 96. (0.00027) RY ( 5) N 3 s( 37.22%)p 0.21( 7.69%)d 1.48( 55.09%) 0.0000 0.0013 0.6091 -0.0341 -0.0022 0.0781 0.0128 0.2657 0.0000 0.0000 0.3021 0.0000 0.0000 -0.6712 0.0955 97. (0.00009) RY ( 6) N 3 s( 25.89%)p 0.80( 20.72%)d 2.06( 53.39%) 98. (0.00003) RY ( 7) N 3 s( 27.50%)p 0.32( 8.83%)d 2.32( 63.67%) 99. (0.00001) RY ( 8) N 3 s( 56.73%)p 0.05( 2.65%)d 0.72( 40.62%) 100. (0.00001) RY ( 9) N 3 s( 0.00%)p 1.00( 4.80%)d19.82( 95.20%) 101. (0.00000) RY (10) N 3 s( 27.94%)p 0.02( 0.70%)d 2.55( 71.37%) 102. (0.00648) RY ( 1) C 4 s( 0.06%)p99.99( 95.78%)d68.21( 4.16%) 0.0000 -0.0059 0.0239 -0.0022 0.0000 0.9755 0.0076 0.0785 0.0000 0.0000 0.1408 0.0000 0.0000 0.1468 0.0133 103. (0.00358) RY ( 2) C 4 s( 2.86%)p29.96( 85.65%)d 4.02( 11.49%) 0.0000 -0.0291 0.1655 0.0190 0.0037 -0.0858 0.0048 0.9215 0.0000 0.0000 -0.2189 0.0000 0.0000 0.2561 0.0379 104. (0.00194) RY ( 3) C 4 s( 0.00%)p 1.00( 49.79%)d 1.01( 50.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0189 0.7054 0.0000 0.1524 0.6920 0.0000 0.0000 105. (0.00074) RY ( 4) C 4 s( 0.00%)p 1.00( 0.93%)d99.99( 99.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 -0.0955 0.0000 0.9880 -0.1205 0.0000 0.0000 106. (0.00038) RY ( 5) C 4 s( 80.13%)p 0.10( 8.21%)d 0.15( 11.66%) 0.0000 0.0155 0.8927 0.0643 0.0020 -0.0076 0.0302 -0.2848 0.0000 0.0000 -0.2085 0.0000 0.0000 0.2476 0.1086 107. (0.00036) RY ( 6) C 4 s( 0.00%)p 1.00( 49.31%)d 1.03( 50.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 -0.7022 0.0000 0.0190 0.7117 0.0000 0.0000 108. (0.00017) RY ( 7) C 4 s( 39.36%)p 0.09( 3.69%)d 1.45( 56.95%) 0.0000 0.0041 -0.2948 0.5538 -0.0083 0.1131 0.0110 -0.1546 0.0000 0.0000 -0.7473 0.0000 0.0000 0.1006 0.0303 109. (0.00010) RY ( 8) C 4 s( 18.86%)p 0.19( 3.68%)d 4.11( 77.46%) 110. (0.00002) RY ( 9) C 4 s( 57.78%)p 0.05( 3.00%)d 0.68( 39.21%) 111. (0.00001) RY (10) C 4 s( 1.08%)p 0.05( 0.05%)d91.84( 98.87%) 112. (0.00427) RY ( 1) C 5 s( 0.11%)p99.99( 93.82%)d56.97( 6.08%) 0.0000 -0.0151 -0.0178 0.0228 0.0268 0.9399 0.0107 0.2323 0.0000 0.0000 -0.1560 0.0000 0.0000 -0.1895 0.0223 113. (0.00286) RY ( 2) C 5 s( 0.17%)p99.99( 99.30%)d 3.11( 0.53%) 0.0000 -0.0089 0.0396 0.0066 -0.0087 0.2261 0.0316 -0.9700 0.0000 0.0000 -0.0717 0.0000 0.0000 -0.0105 -0.0044 114. (0.00068) RY ( 3) C 5 s( 0.00%)p 1.00( 20.78%)d 3.81( 79.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0129 0.4557 0.0000 -0.2814 0.8444 0.0000 0.0000 115. (0.00051) RY ( 4) C 5 s( 0.00%)p 1.00( 74.04%)d 0.35( 25.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 0.8604 0.0000 -0.1037 -0.4989 0.0000 0.0000 116. (0.00015) RY ( 5) C 5 s( 51.14%)p 0.00( 0.06%)d 0.95( 48.80%) 0.0000 0.0016 0.6472 0.3042 -0.0135 0.0141 0.0128 -0.0045 0.0000 0.0000 0.5587 0.0000 0.0000 -0.4191 0.0146 117. (0.00011) RY ( 6) C 5 s( 48.42%)p 0.01( 0.44%)d 1.06( 51.13%) 0.0000 0.0039 0.6272 0.3013 -0.0075 -0.0118 -0.0250 0.0599 0.0000 0.0000 -0.5531 0.0000 0.0000 0.4504 0.0515 118. (0.00005) RY ( 7) C 5 s( 63.46%)p 0.03( 1.77%)d 0.55( 34.77%) 119. (0.00002) RY ( 8) C 5 s( 32.43%)p 0.14( 4.48%)d 1.95( 63.09%) 120. (0.00001) RY ( 9) C 5 s( 0.00%)p 1.00( 5.24%)d18.10( 94.76%) 121. (0.00000) RY (10) C 5 s( 4.34%)p 0.06( 0.26%)d21.96( 95.39%) 122. (0.00486) RY ( 1) C 6 s( 0.24%)p99.99( 94.76%)d21.15( 5.00%) 0.0000 -0.0140 0.0390 0.0255 0.0283 0.4227 -0.0110 -0.8764 0.0000 0.0000 0.2219 0.0000 0.0000 0.0100 0.0269 123. (0.00255) RY ( 2) C 6 s( 0.03%)p99.99( 97.54%)d94.61( 2.43%) 0.0000 0.0097 0.0110 -0.0064 0.0179 -0.8779 0.0298 -0.4512 0.0000 0.0000 -0.1044 0.0000 0.0000 -0.1152 -0.0121 124. (0.00067) RY ( 3) C 6 s( 0.00%)p 1.00( 21.99%)d 3.55( 78.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0142 0.4687 0.0000 -0.6518 -0.5961 0.0000 0.0000 125. (0.00049) RY ( 4) C 6 s( 0.00%)p 1.00( 74.08%)d 0.35( 25.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 0.8607 0.0000 0.1854 0.4741 0.0000 0.0000 126. (0.00026) RY ( 5) C 6 s( 98.70%)p 0.00( 0.11%)d 0.01( 1.19%) 0.0000 0.0030 0.9653 0.2349 -0.0120 0.0034 0.0154 0.0262 0.0000 0.0000 -0.1000 0.0000 0.0000 0.0430 0.0070 127. (0.00011) RY ( 6) C 6 s( 3.75%)p 0.59( 2.22%)d25.05( 94.03%) 0.0000 -0.0022 -0.0309 0.1913 -0.0228 0.1460 -0.0173 0.0040 0.0000 0.0000 -0.2422 0.0000 0.0000 -0.9372 0.0582 128. (0.00005) RY ( 7) C 6 s( 89.81%)p 0.00( 0.10%)d 0.11( 10.09%) 129. (0.00002) RY ( 8) C 6 s( 0.00%)p 1.00( 3.98%)d24.14( 96.02%) 130. (0.00001) RY ( 9) C 6 s( 4.69%)p 1.05( 4.90%)d19.27( 90.41%) 131. (0.00000) RY (10) C 6 s( 2.86%)p 0.17( 0.49%)d33.77( 96.65%) 132. (0.00590) RY ( 1) C 7 s( 1.89%)p50.61( 95.40%)d 1.44( 2.71%) 0.0000 0.0414 0.1067 0.0759 0.0177 -0.4243 -0.0260 0.8792 0.0000 0.0000 -0.0453 0.0000 0.0000 -0.1575 -0.0155 133. (0.00422) RY ( 2) C 7 s( 0.11%)p99.99( 84.86%)d99.99( 15.03%) 0.0000 0.0101 0.0307 -0.0052 0.0140 0.8565 0.0149 0.3384 0.0000 0.0000 -0.1747 0.0000 0.0000 -0.3440 -0.0384 134. (0.00187) RY ( 3) C 7 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0204 -0.0477 0.0000 0.0823 0.9953 0.0000 0.0000 135. (0.00138) RY ( 4) C 7 s( 44.79%)p 0.03( 1.41%)d 1.20( 53.81%) 0.0000 0.0013 0.6675 0.0486 0.0040 -0.0411 -0.0352 -0.1055 0.0000 0.0000 -0.6992 0.0000 0.0000 0.1945 0.1066 136. (0.00075) RY ( 5) C 7 s( 0.00%)p 1.00( 6.12%)d15.34( 93.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0054 -0.2474 0.0000 0.9646 -0.0916 0.0000 0.0000 137. (0.00048) RY ( 6) C 7 s( 0.00%)p 1.00( 93.66%)d 0.07( 6.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0153 0.9676 0.0000 0.2505 0.0260 0.0000 0.0000 138. (0.00019) RY ( 7) C 7 s( 43.24%)p 0.15( 6.46%)d 1.16( 50.30%) 0.0000 0.0154 0.5180 -0.4048 -0.0136 0.1922 -0.0164 0.1651 0.0000 0.0000 0.5663 0.0000 0.0000 0.3841 0.1865 139. (0.00010) RY ( 8) C 7 s( 45.34%)p 0.18( 8.30%)d 1.02( 46.36%) 0.0000 0.0099 -0.1735 0.6505 -0.0092 0.2146 -0.0166 0.1913 0.0000 0.0000 0.0296 0.0000 0.0000 0.6802 0.0096 140. (0.00003) RY ( 9) C 7 s( 57.41%)p 0.06( 3.25%)d 0.69( 39.34%) 141. (0.00000) RY (10) C 7 s( 7.46%)p 0.05( 0.37%)d12.36( 92.17%) 142. (0.00386) RY ( 1) C 8 s( 0.13%)p99.99( 93.13%)d53.48( 6.74%) 0.0000 -0.0163 -0.0014 0.0315 -0.0219 -0.9601 -0.0106 -0.0941 0.0000 0.0000 -0.1733 0.0000 0.0000 -0.1915 0.0270 143. (0.00215) RY ( 2) C 8 s( 0.16%)p99.99( 98.52%)d 8.27( 1.32%) 0.0000 0.0095 0.0342 0.0182 -0.0152 0.0949 0.0272 -0.9876 0.0000 0.0000 0.0911 0.0000 0.0000 -0.0692 0.0089 144. (0.00082) RY ( 3) C 8 s( 0.00%)p 1.00( 51.66%)d 0.94( 48.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0141 0.7186 0.0000 -0.0478 0.6936 0.0000 0.0000 145. (0.00057) RY ( 4) C 8 s( 0.00%)p 1.00( 44.10%)d 1.27( 55.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 -0.6641 0.0000 -0.3429 0.6644 0.0000 0.0000 146. (0.00022) RY ( 5) C 8 s( 82.83%)p 0.00( 0.08%)d 0.21( 17.09%) 0.0000 0.0024 0.8694 0.2690 0.0124 -0.0109 0.0190 -0.0115 0.0000 0.0000 -0.2516 0.0000 0.0000 0.3270 0.0255 147. (0.00007) RY ( 6) C 8 s( 30.58%)p 0.04( 1.29%)d 2.23( 68.13%) 148. (0.00005) RY ( 7) C 8 s( 36.62%)p 0.09( 3.13%)d 1.65( 60.25%) 149. (0.00002) RY ( 8) C 8 s( 0.00%)p 1.00( 4.28%)d22.38( 95.72%) 150. (0.00002) RY ( 9) C 8 s( 47.27%)p 0.08( 3.95%)d 1.03( 48.77%) 151. (0.00000) RY (10) C 8 s( 2.51%)p 0.00( 0.01%)d38.91( 97.49%) 152. (0.00436) RY ( 1) C 9 s( 0.04%)p99.99( 93.62%)d99.99( 6.34%) 0.0000 -0.0130 -0.0080 0.0140 -0.0219 -0.5947 0.0188 0.7627 0.0000 0.0000 0.2503 0.0000 0.0000 0.0106 0.0242 153. (0.00228) RY ( 2) C 9 s( 0.15%)p99.99( 97.48%)d15.73( 2.37%) 0.0000 -0.0142 0.0163 0.0322 0.0226 -0.7715 0.0202 -0.6154 0.0000 0.0000 0.0348 0.0000 0.0000 0.1498 -0.0005 154. (0.00076) RY ( 3) C 9 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0120 -0.0080 0.0000 0.6940 0.7199 0.0000 0.0000 155. (0.00049) RY ( 4) C 9 s( 0.00%)p 1.00( 92.37%)d 0.08( 7.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0049 -0.9611 0.0000 -0.2041 0.1861 0.0000 0.0000 156. (0.00021) RY ( 5) C 9 s( 96.58%)p 0.00( 0.28%)d 0.03( 3.14%) 0.0000 0.0052 0.9516 0.2453 0.0035 0.0431 -0.0183 0.0244 0.0000 0.0000 0.0335 0.0000 0.0000 0.1605 0.0677 157. (0.00007) RY ( 6) C 9 s( 21.26%)p 0.08( 1.66%)d 3.63( 77.08%) 158. (0.00004) RY ( 7) C 9 s( 73.76%)p 0.03( 1.97%)d 0.33( 24.27%) 159. (0.00002) RY ( 8) C 9 s( 6.87%)p 0.74( 5.06%)d12.83( 88.08%) 160. (0.00001) RY ( 9) C 9 s( 0.00%)p 1.00( 7.65%)d12.07( 92.35%) 161. (0.00000) RY (10) C 9 s( 1.43%)p 0.03( 0.04%)d68.80( 98.52%) 162. (0.00102) RY ( 1) H 10 s(100.00%) -0.0013 1.0000 163. (0.00076) RY ( 1) H 11 s(100.00%) -0.0009 1.0000 164. (0.00252) RY ( 1) O 12 s( 18.94%)p 3.80( 71.97%)d 0.48( 9.09%) 0.0000 0.0130 0.4337 0.0337 -0.0147 -0.5924 -0.0013 0.6071 0.0000 0.0000 -0.2815 0.0000 0.0000 0.0636 0.0870 165. (0.00220) RY ( 2) O 12 s( 0.00%)p 1.00( 97.23%)d 0.03( 2.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0038 0.9861 0.0000 -0.0934 0.1377 0.0000 0.0000 166. (0.00049) RY ( 3) O 12 s( 6.53%)p11.30( 73.73%)d 3.02( 19.74%) 0.0000 0.0037 0.2555 0.0015 0.0009 0.7125 0.0088 0.4792 0.0000 0.0000 0.0373 0.0000 0.0000 0.4417 0.0312 167. (0.00021) RY ( 4) O 12 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 -0.0484 0.0000 0.6307 0.7745 0.0000 0.0000 168. (0.00012) RY ( 5) O 12 s( 71.93%)p 0.35( 24.98%)d 0.04( 3.10%) 0.0000 -0.0056 0.8293 -0.1777 0.0051 0.0509 0.0006 -0.4971 0.0000 0.0000 0.0201 0.0000 0.0000 -0.0111 -0.1745 169. (0.00005) RY ( 6) O 12 s( 30.88%)p 0.44( 13.49%)d 1.80( 55.63%) 170. (0.00002) RY ( 7) O 12 s( 40.77%)p 0.14( 5.81%)d 1.31( 53.42%) 171. (0.00001) RY ( 8) O 12 s( 0.00%)p 1.00( 2.64%)d36.88( 97.36%) 172. (0.00001) RY ( 9) O 12 s( 14.44%)p 0.51( 7.44%)d 5.41( 78.12%) 173. (0.00000) RY (10) O 12 s( 16.55%)p 0.18( 2.90%)d 4.87( 80.55%) 174. (0.00201) RY ( 1) C 13 s( 19.01%)p 2.87( 54.49%)d 1.39( 26.50%) 0.0000 0.0098 0.4316 0.0610 0.0551 -0.6872 -0.0110 -0.2636 0.0000 0.0000 -0.3890 0.0000 0.0000 0.3256 0.0876 175. (0.00148) RY ( 2) C 13 s( 1.16%)p78.46( 90.87%)d 6.88( 7.97%) 0.0000 0.0236 -0.0548 0.0896 0.0210 -0.5201 0.0356 0.7978 0.0000 0.0000 0.1087 0.0000 0.0000 -0.2550 -0.0532 176. (0.00133) RY ( 3) C 13 s( 0.00%)p 1.00( 0.29%)d99.99( 99.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0254 0.0470 0.0000 0.9813 0.1850 0.0000 0.0000 177. (0.00028) RY ( 4) C 13 s( 0.00%)p 1.00( 97.37%)d 0.03( 2.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0057 0.9868 0.0000 -0.0742 0.1441 0.0000 0.0000 178. (0.00027) RY ( 5) C 13 s( 10.23%)p 2.25( 23.04%)d 6.53( 66.73%) 0.0000 -0.0002 0.3106 -0.0760 0.0216 -0.2493 0.0094 -0.4095 0.0000 0.0000 0.5107 0.0000 0.0000 -0.6359 -0.0465 179. (0.00003) RY ( 6) C 13 s( 13.21%)p 0.17( 2.19%)d 6.40( 84.60%) 180. (0.00001) RY ( 7) C 13 s( 30.72%)p 0.04( 1.09%)d 2.22( 68.19%) 181. (0.00000) RY ( 8) C 13 s( 64.11%)p 0.42( 26.86%)d 0.14( 9.03%) 182. (0.00000) RY ( 9) C 13 s( 0.00%)p 1.00( 2.47%)d39.48( 97.53%) 183. (0.00000) RY (10) C 13 s( 61.51%)p 0.03( 1.91%)d 0.59( 36.58%) 184. (0.00050) RY ( 1) H 14 s(100.00%) -0.0008 1.0000 185. (0.00192) RY ( 1) H 15 s(100.00%) -0.0050 1.0000 186. (0.00192) RY ( 1) H 16 s(100.00%) -0.0050 1.0000 187. (0.00111) RY ( 1) H 17 s(100.00%) -0.0016 1.0000 188. (0.00150) RY ( 1) H 18 s(100.00%) -0.0037 1.0000 189. (0.00169) RY ( 1) H 19 s(100.00%) -0.0054 1.0000 190. (0.00149) RY ( 1) O 20 s( 0.38%)p99.99( 99.34%)d 0.74( 0.28%) 0.0000 0.0003 0.0382 0.0484 0.0035 -0.4708 0.0096 -0.8784 0.0000 0.0000 -0.0070 0.0000 0.0000 -0.0440 0.0286 191. (0.00084) RY ( 2) O 20 s( 0.00%)p 1.00( 97.07%)d 0.03( 2.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0197 0.9850 0.0000 0.1713 0.0011 0.0000 0.0000 192. (0.00015) RY ( 3) O 20 s( 5.69%)p15.53( 88.38%)d 1.04( 5.93%) 0.0000 0.0105 0.1891 -0.1451 -0.0228 -0.8227 0.0031 0.4544 0.0000 0.0000 0.0359 0.0000 0.0000 -0.2343 0.0557 193. (0.00010) RY ( 4) O 20 s( 91.91%)p 0.02( 1.69%)d 0.07( 6.40%) 194. (0.00003) RY ( 5) O 20 s( 41.01%)p 0.01( 0.57%)d 1.42( 58.42%) 195. (0.00001) RY ( 6) O 20 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 196. (0.00001) RY ( 7) O 20 s( 28.91%)p 0.23( 6.59%)d 2.23( 64.50%) 197. (0.00000) RY ( 8) O 20 s( 1.76%)p 0.22( 0.39%)d55.44( 97.85%) 198. (0.00000) RY ( 9) O 20 s( 30.35%)p 0.12( 3.56%)d 2.18( 66.08%) 199. (0.00000) RY (10) O 20 s( 0.00%)p 1.00( 3.00%)d32.35( 97.00%) 200. (0.00083) RY ( 1) H 21 s(100.00%) -0.0005 1.0000 201. (0.00088) RY ( 1) H 22 s(100.00%) -0.0010 1.0000 202. (0.00083) RY ( 1) H 23 s(100.00%) -0.0005 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 13. LP ( 1) N 3 -- -- 0.2 55.4 -- -- -- -- 14. LP ( 1) O 12 -- -- 90.0 318.2 -- -- -- -- 15. LP ( 2) O 12 -- -- 0.4 133.0 -- -- -- -- 16. LP ( 1) O 20 -- -- 90.0 333.3 -- -- -- -- 17. LP ( 2) O 20 -- -- 90.0 242.4 -- -- -- -- 18. BD ( 1) C 1- C 2 90.0 272.8 90.0 270.9 1.9 -- -- -- 22. BD ( 1) C 2- N 3 90.0 207.3 90.0 210.4 3.2 -- -- -- 23. BD ( 1) C 2- O 20 90.0 331.5 90.0 330.0 1.6 -- -- -- 24. BD ( 2) C 2- O 20 90.0 331.5 2.0 331.8 88.0 179.4 152.9 89.4 25. BD ( 1) N 3- C 4 90.0 258.2 90.0 259.9 1.7 -- -- -- 27. BD ( 1) C 4- C 5 90.0 314.8 90.0 318.0 3.2 90.0 133.3 1.5 28. BD ( 1) C 4- C 9 90.0 195.9 90.0 193.3 2.6 90.0 17.3 1.3 29. BD ( 2) C 4- C 9 90.0 195.9 179.3 211.0 89.3 0.7 2.6 89.3 31. BD ( 2) C 5- C 6 90.0 254.5 179.2 230.1 89.3 179.3 100.5 89.3 33. BD ( 1) C 6- C 7 90.0 195.8 90.0 197.2 1.3 90.0 12.6 3.2 35. BD ( 1) C 7- C 8 90.0 134.9 90.0 139.0 4.1 90.0 312.6 2.3 36. BD ( 2) C 7- C 8 90.0 134.9 0.9 111.6 89.2 179.3 333.1 89.3 37. BD ( 1) C 7- O 12 90.0 259.8 90.0 258.0 1.8 90.0 81.2 1.4 38. BD ( 1) C 8- C 9 90.0 74.6 -- -- -- 90.0 253.4 1.2 41. BD ( 1) O 12- C 13 90.0 197.8 -- -- -- 90.0 19.2 1.4 43. BD ( 1) C 13- H 15 35.5 147.3 34.5 145.2 1.6 -- -- -- 44. BD ( 1) C 13- H 16 144.5 147.3 145.5 145.2 1.6 -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. O 20:- C 2-: N 3 66.1/33.9 3.9490 24 13 30 31 13 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 13. LP ( 1) N 3 51. BD*( 2) C 2- O 20 62.32 0.28 0.118 13. LP ( 1) N 3 56. BD*( 2) C 4- C 9 32.17 0.29 0.086 13. LP ( 1) N 3 84. RY ( 3) C 2 2.28 2.04 0.061 13. LP ( 1) N 3 90. RY ( 9) C 2 0.57 1.90 0.029 13. LP ( 1) N 3 104. RY ( 3) C 4 2.54 1.57 0.056 14. LP ( 1) O 12 60. BD*( 1) C 6- C 7 0.93 1.04 0.028 14. LP ( 1) O 12 62. BD*( 1) C 7- C 8 7.12 1.04 0.077 14. LP ( 1) O 12 69. BD*( 1) C 13- H 14 2.03 0.93 0.039 14. LP ( 1) O 12 70. BD*( 1) C 13- H 15 1.17 0.90 0.029 14. LP ( 1) O 12 71. BD*( 1) C 13- H 16 1.17 0.90 0.029 14. LP ( 1) O 12 132. RY ( 1) C 7 2.07 1.46 0.049 14. LP ( 1) O 12 133. RY ( 2) C 7 0.69 1.71 0.031 14. LP ( 1) O 12 135. RY ( 4) C 7 0.55 2.40 0.032 14. LP ( 1) O 12 174. RY ( 1) C 13 1.69 1.54 0.046 15. LP ( 2) O 12 63. BD*( 2) C 7- C 8 34.08 0.34 0.096 15. LP ( 2) O 12 70. BD*( 1) C 13- H 15 6.00 0.73 0.059 15. LP ( 2) O 12 71. BD*( 1) C 13- H 16 6.00 0.73 0.059 15. LP ( 2) O 12 134. RY ( 3) C 7 2.07 2.30 0.062 15. LP ( 2) O 12 176. RY ( 3) C 13 1.40 2.32 0.051 16. LP ( 1) O 20 45. BD*( 1) C 1- C 2 1.41 0.90 0.032 16. LP ( 1) O 20 49. BD*( 1) C 2- N 3 1.72 0.99 0.037 16. LP ( 1) O 20 59. BD*( 1) C 5- H 18 1.17 1.04 0.031 16. LP ( 1) O 20 82. RY ( 1) C 2 11.12 1.34 0.109 17. LP ( 2) O 20 45. BD*( 1) C 1- C 2 21.23 0.61 0.102 17. LP ( 2) O 20 47. BD*( 1) C 1- H 22 0.63 0.67 0.018 17. LP ( 2) O 20 49. BD*( 1) C 2- N 3 27.33 0.70 0.123 17. LP ( 2) O 20 59. BD*( 1) C 5- H 18 2.12 0.75 0.035 17. LP ( 2) O 20 83. RY ( 2) C 2 2.15 1.59 0.052 17. LP ( 2) O 20 85. RY ( 4) C 2 2.22 2.19 0.062 18. BD ( 1) C 1- C 2 52. BD*( 1) N 3- C 4 3.89 0.98 0.055 18. BD ( 1) C 1- C 2 92. RY ( 1) N 3 1.01 2.04 0.040 18. BD ( 1) C 1- C 2 190. RY ( 1) O 20 0.76 1.82 0.033 19. BD ( 1) C 1- H 21 49. BD*( 1) C 2- N 3 1.63 0.94 0.035 19. BD ( 1) C 1- H 21 51. BD*( 2) C 2- O 20 4.94 0.50 0.045 20. BD ( 1) C 1- H 22 49. BD*( 1) C 2- N 3 0.60 0.96 0.021 20. BD ( 1) C 1- H 22 50. BD*( 1) C 2- O 20 3.67 1.10 0.057 20. BD ( 1) C 1- H 22 53. BD*( 1) N 3- H 19 0.56 0.92 0.020 21. BD ( 1) C 1- H 23 49. BD*( 1) C 2- N 3 1.63 0.94 0.035 21. BD ( 1) C 1- H 23 51. BD*( 2) C 2- O 20 4.94 0.50 0.045 22. BD ( 1) C 2- N 3 52. BD*( 1) N 3- C 4 1.29 1.15 0.034 22. BD ( 1) C 2- N 3 53. BD*( 1) N 3- H 19 0.52 1.15 0.022 22. BD ( 1) C 2- N 3 55. BD*( 1) C 4- C 9 1.29 1.30 0.037 22. BD ( 1) C 2- N 3 72. RY ( 1) C 1 0.63 1.41 0.027 22. BD ( 1) C 2- N 3 102. RY ( 1) C 4 2.49 1.89 0.061 23. BD ( 1) C 2- O 20 45. BD*( 1) C 1- C 2 0.63 1.26 0.025 23. BD ( 1) C 2- O 20 53. BD*( 1) N 3- H 19 1.19 1.31 0.035 24. BD ( 2) C 2- O 20 46. BD*( 1) C 1- H 21 0.70 0.80 0.021 24. BD ( 2) C 2- O 20 48. BD*( 1) C 1- H 23 0.70 0.80 0.021 24. BD ( 2) C 2- O 20 51. BD*( 2) C 2- O 20 1.19 0.38 0.019 25. BD ( 1) N 3- C 4 45. BD*( 1) C 1- C 2 1.41 1.07 0.035 25. BD ( 1) N 3- C 4 49. BD*( 1) C 2- N 3 1.20 1.15 0.033 25. BD ( 1) N 3- C 4 54. BD*( 1) C 4- C 5 1.07 1.26 0.033 25. BD ( 1) N 3- C 4 55. BD*( 1) C 4- C 9 0.79 1.26 0.028 25. BD ( 1) N 3- C 4 57. BD*( 1) C 5- C 6 0.97 1.30 0.032 25. BD ( 1) N 3- C 4 65. BD*( 1) C 8- C 9 1.23 1.28 0.035 25. BD ( 1) N 3- C 4 82. RY ( 1) C 2 1.20 1.50 0.038 25. BD ( 1) N 3- C 4 152. RY ( 1) C 9 0.68 1.94 0.033 26. BD ( 1) N 3- H 19 50. BD*( 1) C 2- O 20 4.14 1.23 0.064 26. BD ( 1) N 3- H 19 54. BD*( 1) C 4- C 5 3.56 1.19 0.058 26. BD ( 1) N 3- H 19 102. RY ( 1) C 4 1.37 1.79 0.044 27. BD ( 1) C 4- C 5 52. BD*( 1) N 3- C 4 0.85 1.01 0.026 27. BD ( 1) C 4- C 5 53. BD*( 1) N 3- H 19 1.57 1.01 0.036 27. BD ( 1) C 4- C 5 55. BD*( 1) C 4- C 9 2.72 1.16 0.050 27. BD ( 1) C 4- C 5 57. BD*( 1) C 5- C 6 1.66 1.19 0.040 27. BD ( 1) C 4- C 5 59. BD*( 1) C 5- H 18 1.30 1.09 0.034 27. BD ( 1) C 4- C 5 61. BD*( 1) C 6- H 17 1.83 1.06 0.039 27. BD ( 1) C 4- C 5 67. BD*( 1) C 9- H 10 1.89 1.03 0.039 27. BD ( 1) C 4- C 5 92. RY ( 1) N 3 0.57 2.06 0.031 27. BD ( 1) C 4- C 5 122. RY ( 1) C 6 0.63 1.81 0.030 27. BD ( 1) C 4- C 5 123. RY ( 2) C 6 1.43 1.40 0.040 27. BD ( 1) C 4- C 5 152. RY ( 1) C 9 0.67 1.83 0.031 28. BD ( 1) C 4- C 9 49. BD*( 1) C 2- N 3 2.49 1.05 0.046 28. BD ( 1) C 4- C 9 52. BD*( 1) N 3- C 4 0.73 1.02 0.024 28. BD ( 1) C 4- C 9 54. BD*( 1) C 4- C 5 2.69 1.16 0.050 28. BD ( 1) C 4- C 9 59. BD*( 1) C 5- H 18 1.64 1.10 0.038 28. BD ( 1) C 4- C 9 65. BD*( 1) C 8- C 9 1.91 1.18 0.042 28. BD ( 1) C 4- C 9 66. BD*( 1) C 8- H 11 1.71 1.06 0.038 28. BD ( 1) C 4- C 9 67. BD*( 1) C 9- H 10 1.12 1.04 0.031 28. BD ( 1) C 4- C 9 92. RY ( 1) N 3 1.02 2.07 0.041 28. BD ( 1) C 4- C 9 112. RY ( 1) C 5 0.76 1.86 0.034 28. BD ( 1) C 4- C 9 142. RY ( 1) C 8 1.42 1.85 0.046 29. BD ( 2) C 4- C 9 58. BD*( 2) C 5- C 6 18.75 0.30 0.067 29. BD ( 2) C 4- C 9 63. BD*( 2) C 7- C 8 18.81 0.28 0.065 29. BD ( 2) C 4- C 9 93. RY ( 2) N 3 1.47 1.12 0.036 29. BD ( 2) C 4- C 9 114. RY ( 3) C 5 1.00 1.92 0.039 29. BD ( 2) C 4- C 9 144. RY ( 3) C 8 1.63 1.51 0.044 30. BD ( 1) C 5- C 6 52. BD*( 1) N 3- C 4 3.82 1.00 0.055 30. BD ( 1) C 5- C 6 54. BD*( 1) C 4- C 5 2.00 1.15 0.043 30. BD ( 1) C 5- C 6 59. BD*( 1) C 5- H 18 1.31 1.09 0.034 30. BD ( 1) C 5- C 6 60. BD*( 1) C 6- C 7 1.77 1.15 0.040 30. BD ( 1) C 5- C 6 61. BD*( 1) C 6- H 17 1.25 1.06 0.033 30. BD ( 1) C 5- C 6 64. BD*( 1) C 7- O 12 2.98 0.95 0.048 30. BD ( 1) C 5- C 6 102. RY ( 1) C 4 1.53 1.74 0.046 30. BD ( 1) C 5- C 6 132. RY ( 1) C 7 1.50 1.57 0.043 31. BD ( 2) C 5- C 6 56. BD*( 2) C 4- C 9 20.39 0.27 0.067 31. BD ( 2) C 5- C 6 63. BD*( 2) C 7- C 8 21.97 0.27 0.069 31. BD ( 2) C 5- C 6 107. RY ( 6) C 4 0.92 1.56 0.034 31. BD ( 2) C 5- C 6 137. RY ( 6) C 7 1.21 0.98 0.031 32. BD ( 1) C 5- H 18 52. BD*( 1) N 3- C 4 0.72 0.89 0.023 32. BD ( 1) C 5- H 18 54. BD*( 1) C 4- C 5 0.61 1.04 0.022 32. BD ( 1) C 5- H 18 55. BD*( 1) C 4- C 9 3.56 1.04 0.054 32. BD ( 1) C 5- H 18 57. BD*( 1) C 5- C 6 0.88 1.07 0.027 32. BD ( 1) C 5- H 18 60. BD*( 1) C 6- C 7 3.40 1.04 0.053 32. BD ( 1) C 5- H 18 103. RY ( 2) C 4 0.68 1.74 0.031 32. BD ( 1) C 5- H 18 122. RY ( 1) C 6 0.59 1.69 0.028 33. BD ( 1) C 6- C 7 57. BD*( 1) C 5- C 6 1.58 1.19 0.039 33. BD ( 1) C 6- C 7 59. BD*( 1) C 5- H 18 1.73 1.10 0.039 33. BD ( 1) C 6- C 7 61. BD*( 1) C 6- H 17 1.08 1.07 0.030 33. BD ( 1) C 6- C 7 62. BD*( 1) C 7- C 8 2.41 1.16 0.047 33. BD ( 1) C 6- C 7 66. BD*( 1) C 8- H 11 2.06 1.06 0.042 33. BD ( 1) C 6- C 7 68. BD*( 1) O 12- C 13 2.39 0.89 0.041 33. BD ( 1) C 6- C 7 112. RY ( 1) C 5 1.33 1.85 0.044 33. BD ( 1) C 6- C 7 113. RY ( 2) C 5 0.81 1.40 0.030 33. BD ( 1) C 6- C 7 142. RY ( 1) C 8 0.60 1.84 0.030 33. BD ( 1) C 6- C 7 143. RY ( 2) C 8 0.57 1.43 0.025 33. BD ( 1) C 6- C 7 164. RY ( 1) O 12 0.62 1.73 0.029 34. BD ( 1) C 6- H 17 54. BD*( 1) C 4- C 5 3.48 1.04 0.054 34. BD ( 1) C 6- H 17 57. BD*( 1) C 5- C 6 0.76 1.08 0.026 34. BD ( 1) C 6- H 17 62. BD*( 1) C 7- C 8 3.61 1.04 0.055 34. BD ( 1) C 6- H 17 64. BD*( 1) C 7- O 12 1.39 0.85 0.031 34. BD ( 1) C 6- H 17 112. RY ( 1) C 5 0.86 1.74 0.034 35. BD ( 1) C 7- C 8 60. BD*( 1) C 6- C 7 2.59 1.17 0.049 35. BD ( 1) C 7- C 8 61. BD*( 1) C 6- H 17 1.62 1.08 0.037 35. BD ( 1) C 7- C 8 65. BD*( 1) C 8- C 9 1.93 1.18 0.043 35. BD ( 1) C 7- C 8 66. BD*( 1) C 8- H 11 1.26 1.07 0.033 35. BD ( 1) C 7- C 8 67. BD*( 1) C 9- H 10 1.83 1.05 0.039 35. BD ( 1) C 7- C 8 122. RY ( 1) C 6 1.25 1.82 0.043 35. BD ( 1) C 7- C 8 152. RY ( 1) C 9 0.94 1.85 0.037 35. BD ( 1) C 7- C 8 153. RY ( 2) C 9 1.10 1.39 0.035 36. BD ( 2) C 7- C 8 56. BD*( 2) C 4- C 9 21.42 0.28 0.070 36. BD ( 2) C 7- C 8 58. BD*( 2) C 5- C 6 17.62 0.30 0.065 36. BD ( 2) C 7- C 8 124. RY ( 3) C 6 1.00 1.91 0.039 36. BD ( 2) C 7- C 8 154. RY ( 3) C 9 0.53 2.20 0.031 36. BD ( 2) C 7- C 8 155. RY ( 4) C 9 1.66 0.93 0.035 36. BD ( 2) C 7- C 8 165. RY ( 2) O 12 0.85 1.31 0.030 37. BD ( 1) C 7- O 12 57. BD*( 1) C 5- C 6 1.17 1.38 0.036 37. BD ( 1) C 7- O 12 65. BD*( 1) C 8- C 9 0.89 1.36 0.031 37. BD ( 1) C 7- O 12 69. BD*( 1) C 13- H 14 0.69 1.23 0.026 37. BD ( 1) C 7- O 12 122. RY ( 1) C 6 0.67 2.00 0.033 37. BD ( 1) C 7- O 12 175. RY ( 2) C 13 1.07 1.68 0.038 38. BD ( 1) C 8- C 9 52. BD*( 1) N 3- C 4 3.22 1.01 0.051 38. BD ( 1) C 8- C 9 55. BD*( 1) C 4- C 9 2.20 1.16 0.045 38. BD ( 1) C 8- C 9 62. BD*( 1) C 7- C 8 2.22 1.15 0.045 38. BD ( 1) C 8- C 9 64. BD*( 1) C 7- O 12 4.04 0.96 0.056 38. BD ( 1) C 8- C 9 66. BD*( 1) C 8- H 11 1.27 1.05 0.033 38. BD ( 1) C 8- C 9 67. BD*( 1) C 9- H 10 1.17 1.04 0.031 38. BD ( 1) C 8- C 9 103. RY ( 2) C 4 1.66 1.86 0.050 38. BD ( 1) C 8- C 9 133. RY ( 2) C 7 1.51 1.83 0.047 38. BD ( 1) C 8- C 9 162. RY ( 1) H 10 0.55 1.18 0.023 39. BD ( 1) C 8- H 11 55. BD*( 1) C 4- C 9 3.24 1.06 0.052 39. BD ( 1) C 8- H 11 60. BD*( 1) C 6- C 7 3.20 1.06 0.052 39. BD ( 1) C 8- H 11 62. BD*( 1) C 7- C 8 0.59 1.06 0.022 39. BD ( 1) C 8- H 11 64. BD*( 1) C 7- O 12 0.82 0.87 0.024 39. BD ( 1) C 8- H 11 65. BD*( 1) C 8- C 9 0.67 1.08 0.024 39. BD ( 1) C 8- H 11 152. RY ( 1) C 9 0.80 1.74 0.033 40. BD ( 1) C 9- H 10 52. BD*( 1) N 3- C 4 0.91 0.92 0.026 40. BD ( 1) C 9- H 10 54. BD*( 1) C 4- C 5 3.52 1.06 0.055 40. BD ( 1) C 9- H 10 62. BD*( 1) C 7- C 8 3.20 1.06 0.052 40. BD ( 1) C 9- H 10 65. BD*( 1) C 8- C 9 0.65 1.08 0.024 40. BD ( 1) C 9- H 10 103. RY ( 2) C 4 0.90 1.77 0.036 40. BD ( 1) C 9- H 10 142. RY ( 1) C 8 0.92 1.75 0.036 41. BD ( 1) O 12- C 13 60. BD*( 1) C 6- C 7 2.64 1.30 0.052 41. BD ( 1) O 12- C 13 132. RY ( 1) C 7 0.77 1.71 0.032 41. BD ( 1) O 12- C 13 133. RY ( 2) C 7 1.66 1.97 0.051 42. BD ( 1) C 13- H 14 64. BD*( 1) C 7- O 12 2.91 0.87 0.045 42. BD ( 1) C 13- H 14 164. RY ( 1) O 12 0.82 1.64 0.033 43. BD ( 1) C 13- H 15 165. RY ( 2) O 12 0.62 1.57 0.028 44. BD ( 1) C 13- H 16 165. RY ( 2) O 12 0.62 1.57 0.028 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C9H11NO2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.19502 2. CR ( 1) C 2 2.00000 -10.29196 3. CR ( 1) N 3 2.00000 -14.37530 4. CR ( 1) C 4 2.00000 -10.22888 5. CR ( 1) C 5 2.00000 -10.18136 6. CR ( 1) C 6 2.00000 -10.18183 7. CR ( 1) C 7 2.00000 -10.24198 8. CR ( 1) C 8 2.00000 -10.18993 9. CR ( 1) C 9 2.00000 -10.19431 10. CR ( 1) O 12 2.00000 -19.17463 11. CR ( 1) C 13 2.00000 -10.24020 12. CR ( 1) O 20 2.00000 -19.11188 13. LP ( 1) N 3 1.66848 -0.25660 51(v),56(v),104(v),84(v) 90(v) 14. LP ( 1) O 12 1.96347 -0.47220 62(v),132(v),69(v),174(v) 70(v),71(v),60(v),133(v) 135(v) 15. LP ( 2) O 12 1.84564 -0.30072 63(v),70(v),71(v),134(v) 176(v) 16. LP ( 1) O 20 1.97510 -0.52882 82(v),49(v),45(v),59(r) 17. LP ( 2) O 20 1.86082 -0.23384 49(v),45(v),85(v),83(v) 59(r),47(r) 18. BD ( 1) C 1- C 2 1.98691 -0.55947 52(v),92(v),190(v) 19. BD ( 1) C 1- H 21 1.97805 -0.47996 51(v),49(v) 20. BD ( 1) C 1- H 22 1.99000 -0.49174 50(v),49(v),53(r) 21. BD ( 1) C 1- H 23 1.97805 -0.47996 51(v),49(v) 22. BD ( 1) C 2- N 3 1.99163 -0.72273 102(v),52(g),55(v),72(v) 53(g) 23. BD ( 1) C 2- O 20 1.99483 -0.88253 53(v),45(g) 24. BD ( 2) C 2- O 20 1.99246 -0.35417 51(g),46(v),48(v) 25. BD ( 1) N 3- C 4 1.98685 -0.68969 45(v),65(v),49(g),82(v) 54(g),57(v),55(g),152(v) 26. BD ( 1) N 3- H 19 1.98468 -0.62278 50(v),54(v),102(v) 27. BD ( 1) C 4- C 5 1.97388 -0.58178 55(g),67(v),61(v),57(g) 53(v),123(v),59(g),52(g) 152(v),122(v),92(v) 28. BD ( 1) C 4- C 9 1.97610 -0.59139 54(g),49(v),65(g),66(v) 59(v),142(v),67(g),92(v) 112(v),52(g) 29. BD ( 2) C 4- C 9 1.68104 -0.24835 63(v),58(v),144(v),93(v) 114(v) 30. BD ( 1) C 5- C 6 1.97476 -0.57652 52(v),64(v),54(g),60(g) 102(v),132(v),59(g),61(g) 31. BD ( 2) C 5- C 6 1.70744 -0.23718 63(v),56(v),137(v),107(v) 32. BD ( 1) C 5- H 18 1.97947 -0.46658 55(v),60(v),57(g),52(v) 103(v),54(g),122(v) 33. BD ( 1) C 6- C 7 1.97606 -0.58758 62(g),68(v),66(v),59(v) 57(g),112(v),61(g),113(v) 164(v),142(v),143(v) 34. BD ( 1) C 6- H 17 1.97939 -0.47263 62(v),54(v),64(v),112(v) 57(g) 35. BD ( 1) C 7- C 8 1.98075 -0.59789 60(g),65(g),67(v),61(v) 66(g),122(v),153(v),152(v) 36. BD ( 2) C 7- C 8 1.66777 -0.24872 56(v),58(v),155(v),124(v) 165(v),154(v) 37. BD ( 1) C 7- O 12 1.99138 -0.77811 57(v),175(v),65(v),69(v) 122(v) 38. BD ( 1) C 8- C 9 1.97375 -0.58268 64(v),52(v),62(g),55(g) 103(v),133(v),66(g),67(g) 162(v) 39. BD ( 1) C 8- H 11 1.97953 -0.48934 55(v),60(v),64(v),152(v) 65(g),62(g) 40. BD ( 1) C 9- H 10 1.98100 -0.49063 54(v),62(v),142(v),52(v) 103(v),65(g) 41. BD ( 1) O 12- C 13 1.99269 -0.72457 60(v),133(v),132(v) 42. BD ( 1) C 13- H 14 1.99089 -0.49740 64(v),164(v) 43. BD ( 1) C 13- H 15 1.99602 -0.50013 165(v) 44. BD ( 1) C 13- H 16 1.99602 -0.50013 165(v) ------ non-Lewis ---------------------------------- 45. BD*( 1) C 1- C 2 0.05627 0.37600 46. BD*( 1) C 1- H 21 0.00531 0.44532 47. BD*( 1) C 1- H 22 0.00688 0.43370 48. BD*( 1) C 1- H 23 0.00531 0.44532 49. BD*( 1) C 2- N 3 0.07842 0.46359 50. BD*( 1) C 2- O 20 0.01267 0.60518 51. BD*( 2) C 2- O 20 0.28810 0.02378 52. BD*( 1) N 3- C 4 0.02889 0.42485 53. BD*( 1) N 3- H 19 0.01543 0.43110 54. BD*( 1) C 4- C 5 0.02203 0.56956 55. BD*( 1) C 4- C 9 0.01905 0.57355 56. BD*( 2) C 4- C 9 0.40121 0.03515 57. BD*( 1) C 5- C 6 0.01216 0.60631 58. BD*( 2) C 5- C 6 0.31547 0.04935 59. BD*( 1) C 5- H 18 0.01737 0.51142 60. BD*( 1) C 6- C 7 0.02242 0.57201 61. BD*( 1) C 6- H 17 0.01191 0.48162 62. BD*( 1) C 7- C 8 0.02799 0.56852 63. BD*( 2) C 7- C 8 0.40251 0.03553 64. BD*( 1) C 7- O 12 0.02861 0.37613 65. BD*( 1) C 8- C 9 0.01177 0.58676 66. BD*( 1) C 8- H 11 0.01253 0.46744 67. BD*( 1) C 9- H 10 0.01261 0.45249 68. BD*( 1) O 12- C 13 0.00747 0.29841 69. BD*( 1) C 13- H 14 0.00776 0.45660 70. BD*( 1) C 13- H 15 0.02081 0.42995 71. BD*( 1) C 13- H 16 0.02081 0.42995 72. RY ( 1) C 1 0.00197 0.68886 73. RY ( 2) C 1 0.00071 1.16521 74. RY ( 3) C 1 0.00056 0.77322 75. RY ( 4) C 1 0.00018 1.85946 76. RY ( 5) C 1 0.00009 1.56856 77. RY ( 6) C 1 0.00004 2.14008 78. RY ( 7) C 1 0.00002 2.03898 79. RY ( 8) C 1 0.00000 3.20165 80. RY ( 9) C 1 0.00000 1.88168 81. RY (10) C 1 0.00000 2.23323 82. RY ( 1) C 2 0.01617 0.80676 83. RY ( 2) C 2 0.00796 1.35963 84. RY ( 3) C 2 0.00426 1.78672 85. RY ( 4) C 2 0.00205 1.95773 86. RY ( 5) C 2 0.00118 1.21906 87. RY ( 6) C 2 0.00092 1.77286 88. RY ( 7) C 2 0.00021 3.25697 89. RY ( 8) C 2 0.00019 2.25730 90. RY ( 9) C 2 0.00016 1.64600 91. RY (10) C 2 0.00000 2.28572 92. RY ( 1) N 3 0.00296 1.47661 93. RY ( 2) N 3 0.00224 0.87185 94. RY ( 3) N 3 0.00160 1.47648 95. RY ( 4) N 3 0.00043 1.83175 96. RY ( 5) N 3 0.00027 2.13006 97. RY ( 6) N 3 0.00009 1.76612 98. RY ( 7) N 3 0.00003 2.60377 99. RY ( 8) N 3 0.00001 2.89619 100. RY ( 9) N 3 0.00001 1.71968 101. RY (10) N 3 0.00000 2.88991 102. RY ( 1) C 4 0.00648 1.16744 103. RY ( 2) C 4 0.00358 1.27567 104. RY ( 3) C 4 0.00194 1.31702 105. RY ( 4) C 4 0.00074 1.92271 106. RY ( 5) C 4 0.00038 1.07305 107. RY ( 6) C 4 0.00036 1.32484 108. RY ( 7) C 4 0.00017 2.82342 109. RY ( 8) C 4 0.00010 2.68198 110. RY ( 9) C 4 0.00002 3.29703 111. RY (10) C 4 0.00001 2.35795 112. RY ( 1) C 5 0.00427 1.26648 113. RY ( 2) C 5 0.00286 0.81639 114. RY ( 3) C 5 0.00068 1.67091 115. RY ( 4) C 5 0.00051 0.95361 116. RY ( 5) C 5 0.00015 1.83135 117. RY ( 6) C 5 0.00011 1.80816 118. RY ( 7) C 5 0.00005 3.48099 119. RY ( 8) C 5 0.00002 2.82539 120. RY ( 9) C 5 0.00001 1.77795 121. RY (10) C 5 0.00000 2.38881 122. RY ( 1) C 6 0.00486 1.22498 123. RY ( 2) C 6 0.00255 0.82147 124. RY ( 3) C 6 0.00067 1.66432 125. RY ( 4) C 6 0.00049 0.95469 126. RY ( 5) C 6 0.00026 1.11887 127. RY ( 6) C 6 0.00011 2.41800 128. RY ( 7) C 6 0.00005 4.08343 129. RY ( 8) C 6 0.00002 1.78271 130. RY ( 9) C 6 0.00001 2.22297 131. RY (10) C 6 0.00000 2.41753 132. RY ( 1) C 7 0.00590 0.98939 133. RY ( 2) C 7 0.00422 1.24279 134. RY ( 3) C 7 0.00187 1.99629 135. RY ( 4) C 7 0.00138 1.93077 136. RY ( 5) C 7 0.00075 1.85759 137. RY ( 6) C 7 0.00048 0.73865 138. RY ( 7) C 7 0.00019 2.03378 139. RY ( 8) C 7 0.00010 2.72725 140. RY ( 9) C 7 0.00003 3.19399 141. RY (10) C 7 0.00000 2.38505 142. RY ( 1) C 8 0.00386 1.25659 143. RY ( 2) C 8 0.00215 0.84228 144. RY ( 3) C 8 0.00082 1.25852 145. RY ( 4) C 8 0.00057 1.34351 146. RY ( 5) C 8 0.00022 1.32206 147. RY ( 6) C 8 0.00007 2.64460 148. RY ( 7) C 8 0.00005 2.81468 149. RY ( 8) C 8 0.00002 1.77415 150. RY ( 9) C 8 0.00002 3.09157 151. RY (10) C 8 0.00000 2.35406 152. RY ( 1) C 9 0.00436 1.25275 153. RY ( 2) C 9 0.00228 0.78894 154. RY ( 3) C 9 0.00076 1.94632 155. RY ( 4) C 9 0.00049 0.68223 156. RY ( 5) C 9 0.00021 1.10698 157. RY ( 6) C 9 0.00007 2.68283 158. RY ( 7) C 9 0.00004 3.65632 159. RY ( 8) C 9 0.00002 2.44186 160. RY ( 9) C 9 0.00001 1.73807 161. RY (10) C 9 0.00000 2.32006 162. RY ( 1) H 10 0.00102 0.59498 163. RY ( 1) H 11 0.00076 0.64442 164. RY ( 1) O 12 0.00252 1.14556 165. RY ( 2) O 12 0.00220 1.06603 166. RY ( 3) O 12 0.00049 1.91084 167. RY ( 4) O 12 0.00021 1.96944 168. RY ( 5) O 12 0.00012 2.22615 169. RY ( 6) O 12 0.00005 2.57963 170. RY ( 7) O 12 0.00002 2.88705 171. RY ( 8) O 12 0.00001 1.88016 172. RY ( 9) O 12 0.00001 2.51073 173. RY (10) O 12 0.00000 2.29137 174. RY ( 1) C 13 0.00201 1.07085 175. RY ( 2) C 13 0.00148 0.90046 176. RY ( 3) C 13 0.00133 2.02086 177. RY ( 4) C 13 0.00028 0.59147 178. RY ( 5) C 13 0.00027 1.67518 179. RY ( 6) C 13 0.00003 2.08713 180. RY ( 7) C 13 0.00001 2.66512 181. RY ( 8) C 13 0.00000 1.18570 182. RY ( 9) C 13 0.00000 1.91506 183. RY (10) C 13 0.00000 3.36231 184. RY ( 1) H 14 0.00050 0.60607 185. RY ( 1) H 15 0.00192 0.65851 186. RY ( 1) H 16 0.00192 0.65851 187. RY ( 1) H 17 0.00111 0.60183 188. RY ( 1) H 18 0.00150 0.68660 189. RY ( 1) H 19 0.00169 0.64006 190. RY ( 1) O 20 0.00149 1.26039 191. RY ( 2) O 20 0.00084 1.04251 192. RY ( 3) O 20 0.00015 1.23597 193. RY ( 4) O 20 0.00010 2.14333 194. RY ( 5) O 20 0.00003 2.72572 195. RY ( 6) O 20 0.00001 1.84685 196. RY ( 7) O 20 0.00001 2.43422 197. RY ( 8) O 20 0.00000 1.92492 198. RY ( 9) O 20 0.00000 3.23975 199. RY (10) O 20 0.00000 2.01870 200. RY ( 1) H 21 0.00083 0.64575 201. RY ( 1) H 22 0.00088 0.65751 202. RY ( 1) H 23 0.00083 0.64575 ------------------------------- Total Lewis 85.99489 ( 97.7215%) Valence non-Lewis 1.87175 ( 2.1270%) Rydberg non-Lewis 0.13335 ( 0.1515%) ------------------------------- Total unit 1 88.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 3 1 12 2 20 2 END BOND S 1 2 S 1 21 S 1 22 S 1 23 S 2 3 D 2 20 S 3 4 S 3 19 S 4 5 D 4 9 D 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 12 S 8 9 S 8 11 S 9 10 S 12 13 S 13 14 S 13 15 S 13 16 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 4266158 words of 99864817 available 101 candidate reference structure(s) calculated by SR LEWIS 0 candidate reference structure(s) added by SR HBRES NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 38 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.44 above minimum (rhomin=2.00511) Initial loops searched 115 bonding pattern(s); 4 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.75 kcal/mol for reference 3 Delocalization list threshold set to 1.75 kcal/mol for reference 4 Reference 1: rho*=2.00511, f(w)=0.96571 converged after 122 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 2: rho*=2.09384, f(w)=0.96775 converged after 151 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 3: rho*=2.27478, f(w)=0.95694 converged after 115 iterations Warning: reference structure has lower weight than 5 of the secondaries Reference 4: rho*=2.36352, f(w)=0.95884 converged after 131 iterations low weight, neglected in multi-reference treatment Multi-ref( 3): D(W)=0.03521, F(W)=0.24356 converged after 224 iterations 2 reference structures have low weight (<35.0% of 12.1%); discarded Multi-ref( 2): D(W)=0.03682, F(W)=0.20900 converged after 210 iterations Delocalization list threshold set to 1.75 kcal/mol for reference 3 Delocalization list threshold set to 1.75 kcal/mol for reference 4 Reference 3: rho*=2.27478, f(w)=0.95694 converged after 115 iterations Warning: reference structure has lower weight than 5 of the secondaries Reference 4: rho*=2.36352, f(w)=0.95884 converged after 131 iterations low weight, neglected in multi-reference treatment Multi-ref( 3): D(W)=0.03521, F(W)=0.24356 converged after 224 iterations 2 reference structures have low weight (<35.0% of 12.1%); discarded Multi-ref( 2): D(W)=0.03682, F(W)=0.20900 converged after 210 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.51481 2.00511 0.06971 0.96571 0.97695 0.97695 2 0.48519 2.09384 0.07410 0.96775 0.97834 0.97834 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. N 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 5. C 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 6. C 0 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 1 7. C 0 0 0 0 0 1 0 2 0 0 0 1 0 0 0 0 0 8. C 0 0 0 0 0 0 2 0 1 0 1 0 0 0 0 0 0 9. C 0 0 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 12. O 0 0 0 0 0 0 1 0 0 0 0 2 1 0 0 0 0 13. C 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 14. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 17. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 18. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 19. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. O 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 ---- --- --- --- --- --- --- 1. C 0 0 0 1 1 1 2. C 0 0 2 0 0 0 3. N 0 1 0 0 0 0 4. C 0 0 0 0 0 0 5. C 1 0 0 0 0 0 6. C 0 0 0 0 0 0 7. C 0 0 0 0 0 0 8. C 0 0 0 0 0 0 9. C 0 0 0 0 0 0 10. H 0 0 0 0 0 0 11. H 0 0 0 0 0 0 12. O 0 0 0 0 0 0 13. C 0 0 0 0 0 0 14. H 0 0 0 0 0 0 15. H 0 0 0 0 0 0 16. H 0 0 0 0 0 0 17. H 0 0 0 0 0 0 18. H 0 0 0 0 0 0 19. H 0 0 0 0 0 0 20. O 0 0 2 0 0 0 21. H 0 0 0 0 0 0 22. H 0 0 0 0 0 0 23. H 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 20.00 2* 17.85 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9 3 6.80 C 2- N 3, ( C 2- O 20), ( N 3), O 20 4 6.40 C 2- N 3, ( C 2- O 20), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( N 3), O 20 5 (2) 3.39 ( C 7- C 8), C 7- O 12, C 8, ( O 12) 6 3.32 ( C 4- C 9), ( C 7- C 8), C 8- C 9, C 4 7 2.90 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 8 2.79 C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( C 7- C 8), C 7- O 12, C 8- C 9, C 6, ( O 12) 9 2.11 N 3- C 4, ( C 4- C 9), ( N 3), C 9 10 (2) 2.08 ( C 2- N 3), C 2- O 20, N 3, ( O 20) 11 2.00 N 3- C 4, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( N 3), C 5 12 (2) 1.97 ( C 2- N 3), C 2- O 20, C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, N 3, ( O 20) 13 1.84 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6 14 1.79 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 9 15 (2) 1.53 ( C 1- C 2), C 2- O 20, C 1, ( O 20) 16 (2) 1.44 ( C 1- C 2), C 2- O 20, C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 1, ( O 20) 17 1.17 ( C 4- C 9), ( C 7- C 8), C 8- C 9, C 7 18 1.10 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 19 0.60 O 12- C 13, ( C 13- H 15), ( O 12), H 15 20 0.60 O 12- C 13, ( C 13- H 16), ( O 12), H 16 21 0.57 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, O 12- C 13, ( C 13- H 15), ( O 12), H 15 22 0.57 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, O 12- C 13, ( C 13- H 16), ( O 12), H 16 23 0.48 C 1- C 2, ( C 1- H 21), ( C 2- O 20), O 20 24 0.48 C 1- C 2, ( C 1- H 23), ( C 2- O 20), O 20 25 0.46 C 1- C 2, ( C 1- H 21), ( C 2- O 20), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, O 20 26 0.46 C 1- C 2, ( C 1- H 23), ( C 2- O 20), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, O 20 27 0.40 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 7- O 12, C 8- C 9, C 8, ( O 12) 28 0.38 N 3- C 4, ( N 3- H 19), ( C 4- C 5), H 19 29 0.36 N 3- C 4, ( N 3- H 19), ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, H 19 30 0.32 C 6- C 7, ( C 6- H 17), ( C 7- O 12), O 12 31 0.30 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 17), ( C 7- C 8), ( C 7- O 12), C 8- C 9, O 12 32 0.27 O 12- C 13, ( C 13- H 14), ( O 12), H 14 33 0.26 ( C 1- C 2), C 2- N 3, ( N 3- C 4), C 4 34 0.26 ( C 6- C 7), C 7- O 12, ( O 12- C 13), C 13 35 0.25 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, O 12- C 13, ( C 13- H 14), ( O 12), H 14 36 0.25 C 4- C 5, ( C 4- C 9), ( C 5- H 18), C 9 37 0.25 ( C 4- C 9), C 8- C 9, ( C 8- H 11), C 4 38 0.24 ( C 5- H 18), H 18- O 20, C 5, ( O 20) 39 0.24 ( C 5- H 18), C 5- O 20, H 18, ( O 20) 40 0.24 ( C 1- C 2), C 2- N 3, ( N 3- C 4), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 4 41 0.24 C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( C 7- C 8), C 7- O 12, C 8- C 9, ( O 12- C 13), C 13 42 0.23 C 4- C 5, C 4- C 5, ( C 4- C 9), ( C 4- C 9), ( C 5- C 6), ( C 5- H 18), C 6- C 7, ( C 7- C 8), C 8- C 9, C 9 43 0.23 C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( C 5- H 18), C 6- C 7, ( C 7- C 8), C 8- C 9, H 18- O 20, C 5, ( O 20) 44 0.23 C 4- C 5, ( C 4- C 9), ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 8- H 11), C 4 45 0.23 ( N 3- C 4), C 4- C 5, ( C 5- C 6), N 3 46 0.23 C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( C 5- H 18), C 5- O 20, C 6- C 7, ( C 7- C 8), C 8- C 9, H 18, ( O 20) 47 0.22 ( N 3- C 4), C 4- C 5, C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, N 3 48 0.22 C 5- C 6, ( C 5- H 18), ( C 6- C 7), C 7 49 0.22 ( C 6- C 7), C 7- C 8, ( C 8- H 11), C 6 50 0.22 ( C 7- C 8), C 8- C 9, ( C 9- H 10), C 7 51 0.21 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 9- H 10), C 7 52 0.21 ( N 3- C 4), C 4- C 9, ( C 8- C 9), N 3 53 0.21 ( C 4- C 5), C 4- C 9, ( C 9- H 10), C 5 54 0.21 C 4- C 5, ( C 4- C 9), ( C 5- H 18), ( C 7- C 8), C 8- C 9, C 7 55 0.21 C 2- N 3, ( C 2- O 20), ( N 3- H 19), O 20 56 0.21 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 8- C 9, ( C 8- H 11), C 6 57 0.20 C 2- N 3, ( C 2- O 20), ( N 3- H 19), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, O 20 58 0.20 ( N 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), N 3 59 0.19 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( C 9- H 10), C 5 60 0.19 ( C 5- C 6), C 6- C 7, ( C 7- O 12), C 5 61 0.19 C 1- C 2, ( C 1- H 22), ( C 2- O 20), O 20 62 0.17 C 1- C 2, ( C 1- H 22), ( C 2- O 20), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, O 20 63 0.17 ( C 5- C 6), C 6- C 7, ( C 7- O 12), O 12 64 0.17 C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- O 12), C 8- C 9, C 5 65 0.17 ( C 7- O 12), O 12- C 13, ( C 13- H 14), C 7 66 0.16 C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- O 12), C 8- C 9, O 12 67 0.15 C 7- C 8, ( C 7- O 12), ( C 8- C 9), O 12 68 0.15 ( C 4- C 9), C 8- C 9, ( C 8- H 11), H 11 69 0.15 ( C 4- C 9), ( C 9- H 10), C 9, H 10 70 0.15 ( N 3- C 4), C 4- C 9, ( C 8- C 9), C 8 71 0.15 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- O 12), C 8- C 9, O 12- C 13, ( C 13- H 14), C 7 72 0.15 C 4- C 5, ( C 4- C 9), ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, ( C 9- H 10), C 9, H 10 73 0.14 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- O 12), O 12 74 0.14 C 4- C 5, ( C 4- C 9), ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 8- H 11), H 11 75 0.14 ( C 6- C 7), C 7- O 12, ( O 12- C 13), C 6 76 0.14 ( N 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 77 0.14 C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( C 7- C 8), C 7- O 12, C 8- C 9, ( O 12- C 13), C 6 78 0.12 C 4- C 5, ( C 4- C 9), ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8, C 9 79 0.12 ( C 4- C 9), ( C 8- C 9), C 8, C 9 80 0.12 ( C 2- N 3), ( N 3- C 4), N 3, C 4 81 0.11 C 4- C 5, ( C 4- C 9), ( C 5- C 6), ( C 5- C 6), ( C 7- C 8), C 8- C 9, C 5, C 6 82 0.11 ( C 2- N 3), ( N 3- C 4), C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8- C 9, N 3, C 4 83 0.11 C 6- C 7, ( C 6- H 17), ( C 7- C 8), H 17 84 0.10 ( C 7- C 8), C 8- C 9, ( C 9- H 10), H 10 85 0.10 N 3- C 4, ( N 3- H 19), ( C 4- C 5), C 5 86 0.10 ( C 4- C 5), C 5- C 6, ( C 6- H 17), H 17 87 0.10 ( C 5- C 6), ( C 6- C 7), C 5, C 6 88 0.10 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- H 17), ( C 7- C 8), ( C 7- C 8), C 8- C 9, H 17 89 0.10 C 4- C 5, ( C 4- C 9), ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 8- C 9, C 8- C 9, ( C 9- H 10), H 10 90-153 3.01 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0300 0.9878 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9878 0.0005 1.0987 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9407 --- 0.7115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0471 --- 0.3872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. N t 0.0000 1.0987 0.8789 1.0299 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7115 --- 0.7513 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.3872 --- 0.2786 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0299 0.0522 1.4230 0.0000 0.0000 0.0000 1.4668 c 0.0000 0.0000 0.7513 --- 1.3557 0.0000 0.0000 0.0000 1.4133 i 0.0000 0.0000 0.2786 --- 0.0673 0.0000 0.0000 0.0000 0.0534 5. C t 0.0000 0.0000 0.0000 1.4230 0.0540 1.4920 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3557 --- 1.4533 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0673 --- 0.0388 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4920 0.0610 1.4267 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4533 --- 1.3665 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0388 --- 0.0602 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4267 0.0260 1.4490 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3665 --- 1.3995 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0602 --- 0.0495 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4490 0.0804 1.4614 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3995 --- 1.4181 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0495 --- 0.0433 9. C t 0.0000 0.0000 0.0000 1.4668 0.0000 0.0000 0.0000 1.4614 0.0539 c 0.0000 0.0000 0.0000 1.4133 0.0000 0.0000 0.0000 1.4181 --- i 0.0000 0.0000 0.0000 0.0534 0.0000 0.0000 0.0000 0.0433 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9842 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7560 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2282 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9833 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7443 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2390 0.0000 12. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0543 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6435 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4108 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9838 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7344 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2494 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.9805 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7019 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2787 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.9851 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.4186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. O t 0.0000 1.9102 0.0000 0.0000 0.0047 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.7051 0.0000 0.0000 0.0047 0.0000 0.0000 0.0000 0.0000 21. H t 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7726 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9805 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7019 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2787 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9838 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7344 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2494 0.0000 7. C t 0.0000 0.0000 1.0543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.4108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.9833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.9842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. O t 0.0000 0.0000 1.9180 1.0241 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.6348 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.3893 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 1.0241 0.0050 0.9917 0.9882 0.9882 0.0000 0.0000 c 0.0000 0.0000 0.6348 --- 0.7626 0.7769 0.7769 0.0000 0.0000 i 0.0000 0.0000 0.3893 --- 0.2291 0.2113 0.2113 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9917 0.0052 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7626 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2291 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.9882 0.0000 0.0118 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7769 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2113 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.9882 0.0000 0.0000 0.0118 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7769 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2113 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0072 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0056 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.9904 0.9964 0.9904 c 0.0000 0.0000 0.7353 0.7726 0.7353 i 0.0000 0.0000 0.2551 0.2238 0.2551 2. C t 0.0000 1.9102 0.0000 0.0000 0.0000 c 0.0000 1.2051 0.0000 0.0000 0.0000 i 0.0000 0.7051 0.0000 0.0000 0.0000 3. N t 0.9851 0.0000 0.0000 0.0000 0.0000 c 0.5665 0.0000 0.0000 0.0000 0.0000 i 0.4186 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0047 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0047 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 12. O t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0048 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0048 0.0000 0.0000 0.0000 19. H t 0.0088 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 20. O t 0.0000 2.0789 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9650 3.1840 0.7811 2. C 3.9968 2.8573 1.1394 3. N 3.1137 2.0293 1.0844 4. C 3.9197 3.5204 0.3993 5. C 3.9003 3.5108 0.3894 6. C 3.9026 3.5542 0.3484 7. C 3.9300 3.4095 0.5205 8. C 3.8937 3.5619 0.3318 9. C 3.9123 3.5874 0.3249 10. H 0.9842 0.7560 0.2282 11. H 0.9833 0.7443 0.2390 12. O 2.0784 1.2783 0.8001 13. C 3.9923 2.9512 1.0411 14. H 0.9917 0.7626 0.2291 15. H 0.9882 0.7769 0.2113 16. H 0.9882 0.7769 0.2113 17. H 0.9838 0.7344 0.2494 18. H 0.9853 0.7019 0.2834 19. H 0.9851 0.5665 0.4186 20. O 1.9197 1.2051 0.7146 21. H 0.9904 0.7353 0.2551 22. H 0.9964 0.7726 0.2238 23. H 0.9904 0.7353 0.2551 $NRTSTR STR ! Wgt = 20.00% LONE 3 1 12 2 20 2 END BOND S 1 2 S 1 21 S 1 22 S 1 23 S 2 3 D 2 20 S 3 4 S 3 19 S 4 5 D 4 9 D 5 6 S 5 18 S 6 7 S 6 17 D 7 8 S 7 12 S 8 9 S 8 11 S 9 10 S 12 13 S 13 14 S 13 15 S 13 16 END END STR ! Wgt = 17.85% LONE 3 1 12 2 20 2 END BOND S 1 2 S 1 21 S 1 22 S 1 23 S 2 3 D 2 20 S 3 4 S 3 19 D 4 5 S 4 9 S 5 6 S 5 18 D 6 7 S 6 17 S 7 8 S 7 12 D 8 9 S 8 11 S 9 10 S 12 13 S 13 14 S 13 15 S 13 16 END END $END Maximum scratch memory used by NBO was 4416670 words Maximum scratch memory used by G09NBO was 227626 words Read Unf file /scratch/webmo-13362/112096/Gau-31867.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C9H11O2N N-acyl-4-aminoanisole Cs NAtoms= 23 NBasis= 202 NBsUse= 202 ICharg= 0 Multip= 1 NE= 88 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 23 LenBuf= 4000 N= 23 0 0 0 0 Recovered energy= -554.786467522 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\C9H11N1O2\BESSELMAN\24-Apr-20 17\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C9H11O2N N-acyl-4-aminoanisole Cs\\0,1\C\C,1,1.523912084\N,2,1.375 87611,1,114.4405762\C,3,1.414769195,2,129.0311447,1,180.,0\C,4,1.40621 0683,3,123.4682174,2,0.,0\C,5,1.388843654,4,119.7777833,3,180.,0\C,6,1 .401366368,5,121.2668257,4,0.,0\C,7,1.398407469,6,119.1349996,5,0.,0\C ,4,1.398583912,5,118.8423042,6,0.,0\H,9,1.088681039,4,119.7845581,5,18 0.,0\H,8,1.083947603,9,119.0546704,4,180.,0\O,7,1.367836439,8,124.8552 045,9,180.,0\C,12,1.416667714,7,118.0351846,8,0.,0\H,13,1.091689806,12 ,106.0069141,7,180.,0\H,13,1.098661746,12,111.6617607,7,-61.17923253,0 \H,13,1.098661746,12,111.6617607,7,61.17923253,0\H,6,1.085640915,7,118 .3882763,8,180.,0\H,5,1.080832137,4,119.3971025,9,180.,0\H,3,1.0103408 14,4,114.7354149,5,180.,0\O,2,1.223580595,1,121.3038699,3,180.,0\H,1,1 .094383243,2,108.6397108,3,-121.8012014,0\H,1,1.094771056,2,114.389155 ,3,0.,0\H,1,1.094383243,2,108.6397108,3,121.8012014,0\\Version=EM64L-G 09RevD.01\State=1-A'\HF=-554.7864675\RMSD=5.582e-09\Dipole=1.6642912,0 .,-0.5744524\Quadrupole=-3.1759813,-4.6449789,7.8209602,0.,0.884463,0. \PG=CS [SG(C9H7N1O2),X(H4)]\\@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 6 minutes 56.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:31:46 2017.