Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/354959/Gau-9519.inp" -scrdir="/scratch/webmo-13362/354959/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9520. 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 31-Mar-2019 ****************************************** ------------------------------------------------------------------ #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; ------------------------------ C9H10O2 4'-methoxyacetophenone ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 O 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 H 12 B12 11 A11 6 D10 0 H 12 B13 11 A12 6 D11 0 H 12 B14 11 A13 6 D12 0 H 5 B15 6 A14 7 D13 0 H 4 B16 5 A15 6 D14 0 O 2 B17 1 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.52196 B2 1.49229 B3 1.40184 B4 1.39093 B5 1.40361 B6 1.40443 B7 1.40711 B8 1.08581 B9 1.08538 B10 1.35935 B11 1.42145 B12 1.09121 B13 1.09738 B14 1.09738 B15 1.08398 B16 1.08533 B17 1.22361 B18 1.09132 B19 1.09665 B20 1.09665 A1 118.79853 A2 118.47582 A3 121.52969 A4 119.45087 A5 119.74659 A6 118.24178 A7 120.31172 A8 121.45739 A9 124.62504 A10 118.54481 A11 105.80073 A12 111.4648 A13 111.4648 A14 120.96632 A15 120.4372 A16 120.24721 A17 108.61192 A18 111.14794 A19 111.14794 D1 180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 0. D10 180. D11 -61.21666 D12 61.21666 D13 180. D14 180. D15 180. D16 180. D17 -59.73796 D18 59.73796 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 1.521965 3 6 0 1.307723 0.000000 2.240848 4 6 0 1.299827 0.000000 3.642666 5 6 0 2.481296 0.000000 4.376704 6 6 0 3.712502 0.000000 3.702730 7 6 0 3.738234 0.000000 2.298539 8 6 0 2.551058 0.000000 1.582006 9 1 0 2.596388 0.000000 0.497142 10 1 0 4.701594 0.000000 1.798561 11 8 0 4.927138 0.000000 4.313051 12 6 0 4.973437 0.000000 5.733746 13 1 0 6.032537 0.000000 5.996517 14 1 0 4.495037 0.895090 6.151115 15 1 0 4.495037 -0.895090 6.151115 16 1 0 2.438369 0.000000 5.459836 17 1 0 0.338971 0.000000 4.147349 18 8 0 -1.057028 0.000000 2.138336 19 1 0 -1.034247 0.000000 -0.348302 20 1 0 0.515441 0.883415 -0.395646 21 1 0 0.515441 -0.883415 -0.395646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521965 0.000000 3 C 2.594521 1.492291 0.000000 4 C 3.867630 2.487353 1.401840 0.000000 5 C 5.031140 3.782376 2.437039 1.390928 0.000000 6 C 5.243365 4.305625 2.814261 2.413422 1.403605 7 C 4.388357 3.818045 2.431196 2.784332 2.428717 8 C 3.001773 2.551765 1.407109 2.410788 2.795569 9 H 2.643555 2.791325 2.168218 3.402263 3.881269 10 H 5.033866 4.709723 3.422569 3.869462 3.402432 11 O 6.548213 5.662760 4.170635 3.688740 2.446670 12 C 7.590186 6.517222 5.063379 4.227059 2.837663 13 H 8.505864 7.510867 6.035638 5.285751 3.903217 14 H 7.670904 6.514260 5.123510 4.159672 2.829288 15 H 7.670904 6.514260 5.123510 4.159672 2.829288 16 H 5.979586 4.631681 3.411780 2.144384 1.083982 17 H 4.161178 2.647176 2.138510 1.085334 2.154567 18 O 2.385328 1.223610 2.366972 2.796028 4.186888 19 H 1.091321 2.137186 3.491206 4.623389 5.889374 20 H 1.096648 2.173323 2.891233 4.207570 5.236443 21 H 1.096648 2.173323 2.891233 4.207570 5.236443 6 7 8 9 10 6 C 0.000000 7 C 1.404427 0.000000 8 C 2.417938 1.386653 0.000000 9 H 3.394335 2.132802 1.085810 0.000000 10 H 2.145732 1.085375 2.161411 2.474992 0.000000 11 O 1.359350 2.339177 3.619995 4.471416 2.524585 12 C 2.390603 3.650531 4.806753 5.750860 3.944564 13 H 3.262518 4.351881 5.622153 6.484616 4.403890 14 H 2.721789 4.026944 5.045493 6.031042 4.448436 15 H 2.721789 4.026944 5.045493 6.031042 4.448436 16 H 2.170446 3.418106 3.879467 4.965209 4.304314 17 H 3.402704 3.869508 3.387376 4.291846 4.954723 18 O 5.019536 4.797938 3.650725 4.005118 5.768637 19 H 6.240391 5.457320 4.071916 3.727772 6.124450 20 H 5.272410 4.292488 2.972417 2.430603 4.808205 21 H 5.272410 4.292488 2.972417 2.430603 4.808205 11 12 13 14 15 11 O 0.000000 12 C 1.421450 0.000000 13 H 2.013943 1.091211 0.000000 14 H 2.089588 1.097383 1.785775 0.000000 15 H 2.089588 1.097383 1.785775 1.790180 0.000000 16 H 2.740271 2.549824 3.634016 2.347113 2.347113 17 H 4.591158 4.898462 5.986327 4.699909 4.699909 18 O 6.367074 7.020932 8.071400 6.908618 6.908618 19 H 7.567451 8.548894 9.497166 8.580011 8.580011 20 H 6.512704 7.630439 8.489907 7.661423 7.865135 21 H 6.512704 7.630439 8.489907 7.865135 7.661423 16 17 18 19 20 16 H 0.000000 17 H 2.475902 0.000000 18 O 4.821842 2.446415 0.000000 19 H 6.767091 4.700703 2.486743 0.000000 20 H 6.226133 4.631454 3.110329 1.784432 0.000000 21 H 6.226133 4.631454 3.110329 1.784432 1.766830 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 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 1.048150 3.481759 0.000000 2 6 0 -0.184623 2.589208 0.000000 3 6 0 0.000000 1.108382 0.000000 4 6 0 -1.140086 0.292686 0.000000 5 6 0 -1.041780 -1.094764 0.000000 6 6 0 0.226167 -1.696776 0.000000 7 6 0 1.378636 -0.894136 0.000000 8 6 0 1.262804 0.487671 0.000000 9 1 0 2.168114 1.087169 0.000000 10 1 0 2.348571 -1.381235 0.000000 11 8 0 0.444134 -3.038537 0.000000 12 6 0 -0.679460 -3.909201 0.000000 13 1 0 -0.271196 -4.921160 0.000000 14 1 0 -1.298080 -3.766467 0.895090 15 1 0 -1.298080 -3.766467 -0.895090 16 1 0 -1.944278 -1.695192 0.000000 17 1 0 -2.112364 0.774998 0.000000 18 8 0 -1.303767 3.083919 0.000000 19 1 0 0.723740 4.523747 0.000000 20 1 0 1.670897 3.296283 0.883415 21 1 0 1.670897 3.296283 -0.883415 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3256342 0.5668071 0.4872470 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.5484671660D+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 **** 12 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 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 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 **** 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 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 **** 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 **** There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 569.7625812151 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+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= 185 RedAO= T EigKep= 6.08D-04 NBF= 137 48 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 137 48 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") 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') 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) = -499.420844404 A.U. after 15 cycles NFock= 15 Conv=0.98D-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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19046 -19.12541 -10.26818 -10.26114 -10.25008 Alpha occ. eigenvalues -- -10.20288 -10.19739 -10.19615 -10.19351 -10.19195 Alpha occ. eigenvalues -- -10.18423 -1.07645 -1.02483 -0.85942 -0.77402 Alpha occ. eigenvalues -- -0.75916 -0.73200 -0.70506 -0.61759 -0.61375 Alpha occ. eigenvalues -- -0.55252 -0.53626 -0.49253 -0.47832 -0.47194 Alpha occ. eigenvalues -- -0.45648 -0.43681 -0.43297 -0.42773 -0.41036 Alpha occ. eigenvalues -- -0.40188 -0.38699 -0.37305 -0.36450 -0.35624 Alpha occ. eigenvalues -- -0.33280 -0.32040 -0.26039 -0.24034 -0.22846 Alpha virt. eigenvalues -- -0.04362 -0.00762 0.05198 0.08691 0.09720 Alpha virt. eigenvalues -- 0.11507 0.13464 0.14711 0.15185 0.15839 Alpha virt. eigenvalues -- 0.15842 0.16557 0.18362 0.18497 0.20574 Alpha virt. eigenvalues -- 0.22529 0.25035 0.26996 0.29517 0.32681 Alpha virt. eigenvalues -- 0.34127 0.36725 0.38999 0.48044 0.48370 Alpha virt. eigenvalues -- 0.50786 0.51957 0.53332 0.54971 0.55461 Alpha virt. eigenvalues -- 0.55565 0.57311 0.58670 0.58727 0.59178 Alpha virt. eigenvalues -- 0.60425 0.61290 0.62032 0.65322 0.68196 Alpha virt. eigenvalues -- 0.68475 0.70779 0.73129 0.73451 0.74972 Alpha virt. eigenvalues -- 0.78484 0.81599 0.82588 0.83571 0.84744 Alpha virt. eigenvalues -- 0.85082 0.86166 0.87537 0.87555 0.90517 Alpha virt. eigenvalues -- 0.91767 0.92587 0.95038 0.97108 0.98405 Alpha virt. eigenvalues -- 0.99059 1.02382 1.02508 1.04826 1.04967 Alpha virt. eigenvalues -- 1.10082 1.12806 1.16096 1.18702 1.23961 Alpha virt. eigenvalues -- 1.25470 1.26249 1.32905 1.33733 1.36620 Alpha virt. eigenvalues -- 1.36825 1.39885 1.42194 1.44616 1.45512 Alpha virt. eigenvalues -- 1.48631 1.50116 1.50592 1.51679 1.66846 Alpha virt. eigenvalues -- 1.68377 1.70610 1.76283 1.77630 1.80572 Alpha virt. eigenvalues -- 1.81376 1.84268 1.85875 1.87897 1.92317 Alpha virt. eigenvalues -- 1.94764 1.95528 1.97760 1.98027 2.04460 Alpha virt. eigenvalues -- 2.04795 2.05612 2.07865 2.09534 2.12148 Alpha virt. eigenvalues -- 2.13489 2.14467 2.22262 2.22386 2.24478 Alpha virt. eigenvalues -- 2.25905 2.27857 2.30534 2.34383 2.34477 Alpha virt. eigenvalues -- 2.39009 2.42835 2.51255 2.54100 2.54160 Alpha virt. eigenvalues -- 2.59875 2.59985 2.66568 2.67961 2.71974 Alpha virt. eigenvalues -- 2.74520 2.79672 2.83887 2.96546 2.98147 Alpha virt. eigenvalues -- 2.98411 3.07007 3.20958 3.42984 3.97277 Alpha virt. eigenvalues -- 4.03895 4.09840 4.11289 4.20179 4.23068 Alpha virt. eigenvalues -- 4.30578 4.32718 4.41985 4.55416 4.76317 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19046 -19.12541 -10.26818 -10.26114 -10.25008 1 1 C 1S 0.00000 0.00001 0.00123 0.00000 0.00000 2 2S 0.00001 0.00011 -0.00018 0.00001 -0.00001 3 2PX 0.00000 0.00004 0.00017 0.00002 -0.00001 4 2PY -0.00002 0.00004 0.00002 0.00001 -0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00003 -0.00146 0.00549 -0.00019 0.00038 7 3PX 0.00000 0.00010 -0.00170 -0.00005 -0.00017 8 3PY -0.00001 0.00105 -0.00236 0.00020 -0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.00050 0.00001 0.00001 11 4YY 0.00001 -0.00005 -0.00013 -0.00001 0.00001 12 4ZZ 0.00001 -0.00002 -0.00003 -0.00001 0.00000 13 4XY 0.00001 -0.00004 -0.00008 -0.00003 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 0.00001 -0.00004 0.99298 0.00000 -0.00001 17 2S 0.00003 0.00033 0.04899 -0.00009 -0.00001 18 2PX 0.00001 -0.00002 -0.00063 -0.00002 0.00003 19 2PY 0.00002 -0.00001 0.00033 -0.00006 0.00002 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00047 -0.00276 -0.01084 0.00229 0.00025 22 3PX -0.00020 0.00531 -0.00784 0.00045 -0.00062 23 3PY 0.00030 -0.00141 0.00181 -0.00114 -0.00034 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00001 -0.00080 -0.00831 0.00002 0.00001 26 4YY -0.00001 -0.00021 -0.00899 0.00003 0.00002 27 4ZZ 0.00001 -0.00010 -0.00937 -0.00002 0.00000 28 4XY 0.00000 0.00033 -0.00042 0.00000 0.00000 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 C 1S 0.00001 -0.00001 0.00163 -0.00011 0.00000 32 2S 0.00006 0.00001 -0.00022 -0.00031 0.00000 33 2PX 0.00001 0.00010 -0.00016 -0.00002 0.00001 34 2PY -0.00004 0.00002 -0.00033 0.00015 0.00002 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00074 0.00023 0.00585 0.00474 0.00004 37 3PX 0.00004 -0.00370 0.00633 0.00017 0.00094 38 3PY 0.00101 -0.00090 0.00209 -0.00510 -0.00026 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00003 -0.00005 -0.00023 0.00005 0.00001 41 4YY 0.00002 -0.00002 -0.00055 -0.00005 -0.00003 42 4ZZ 0.00003 -0.00002 -0.00021 -0.00011 -0.00001 43 4XY -0.00002 0.00012 -0.00001 0.00003 -0.00003 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 -0.00001 0.00001 -0.00002 0.00008 -0.00005 47 2S -0.00007 0.00006 -0.00018 0.00026 -0.00019 48 2PX 0.00002 0.00000 0.00007 -0.00005 -0.00004 49 2PY -0.00007 -0.00001 0.00001 0.00012 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00219 -0.00178 0.00248 -0.00830 0.00158 52 3PX 0.00081 -0.00164 0.00118 -0.00373 0.00068 53 3PY -0.00074 -0.00134 0.00208 0.00248 -0.00052 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 -0.00008 0.00011 0.00003 -0.00003 56 4YY 0.00006 0.00002 0.00006 0.00003 0.00007 57 4ZZ 0.00000 0.00002 -0.00005 0.00005 -0.00007 58 4XY 0.00001 -0.00006 0.00008 -0.00003 0.00000 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 0.00003 0.00000 -0.00001 0.00368 0.00001 62 2S 0.00023 0.00000 -0.00003 -0.00071 0.00012 63 2PX -0.00002 -0.00002 0.00002 -0.00029 -0.00003 64 2PY 0.00007 0.00002 -0.00004 -0.00001 0.00012 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00311 -0.00003 0.00052 0.01385 -0.00220 67 3PX -0.00179 0.00087 -0.00050 0.00684 -0.00040 68 3PY -0.00157 -0.00066 0.00106 0.00369 -0.00021 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00008 0.00002 -0.00001 -0.00036 0.00003 71 4YY -0.00007 -0.00001 0.00000 -0.00032 -0.00011 72 4ZZ 0.00006 0.00001 -0.00002 -0.00034 0.00000 73 4XY 0.00002 0.00000 0.00002 0.00016 0.00006 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 -0.00005 0.00000 -0.00001 0.99296 0.00015 77 2S 0.00012 0.00000 0.00004 0.04935 -0.00016 78 2PX 0.00014 0.00001 -0.00002 0.00008 0.00015 79 2PY -0.00043 0.00000 -0.00001 -0.00097 0.00009 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00014 -0.00010 -0.00124 -0.01872 -0.00055 82 3PX -0.00136 0.00086 -0.00137 0.00261 -0.00288 83 3PY 0.00437 0.00020 -0.00059 -0.01107 -0.00236 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00002 -0.00001 0.00000 -0.00893 0.00002 86 4YY -0.00001 0.00001 -0.00004 -0.00823 0.00019 87 4ZZ -0.00009 0.00000 0.00000 -0.00933 -0.00006 88 4XY -0.00009 0.00002 -0.00003 -0.00016 -0.00005 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 0.00001 0.00001 -0.00005 0.00353 -0.00004 92 2S 0.00014 0.00008 -0.00022 -0.00057 -0.00023 93 2PX -0.00001 -0.00001 0.00004 0.00028 -0.00002 94 2PY -0.00002 -0.00002 0.00004 0.00011 -0.00010 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00080 -0.00085 0.00230 0.01104 0.00388 97 3PX 0.00123 0.00068 -0.00199 -0.00619 -0.00198 98 3PY -0.00065 0.00014 -0.00002 0.00288 0.00025 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX -0.00009 0.00000 -0.00001 -0.00025 0.00000 101 4YY -0.00007 -0.00003 0.00006 -0.00044 0.00004 102 4ZZ 0.00002 0.00003 -0.00007 -0.00030 -0.00008 103 4XY -0.00002 0.00000 -0.00001 -0.00017 0.00001 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 8 C 1S 0.00001 0.00000 0.00001 0.00006 0.00003 107 2S 0.00005 -0.00004 0.00014 0.00016 0.00012 108 2PX -0.00002 -0.00004 0.00002 0.00006 -0.00001 109 2PY -0.00006 0.00008 -0.00016 0.00009 0.00006 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00075 0.00190 -0.00506 -0.00731 -0.00202 112 3PX -0.00033 -0.00107 0.00306 0.00271 0.00089 113 3PY -0.00013 0.00034 -0.00058 0.00272 0.00053 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00003 0.00005 0.00002 0.00001 0.00001 116 4YY 0.00002 0.00006 -0.00008 0.00008 -0.00005 117 4ZZ 0.00004 0.00002 -0.00001 0.00002 0.00003 118 4XY -0.00002 -0.00005 0.00008 0.00001 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 9 H 1S 0.00001 0.00000 0.00001 -0.00009 -0.00003 122 2S 0.00003 0.00026 -0.00086 -0.00062 -0.00017 123 10 H 1S 0.00000 -0.00002 0.00007 0.00017 0.00006 124 2S -0.00066 -0.00015 0.00052 0.00174 0.00043 125 11 O 1S 0.99263 0.00000 0.00000 0.00014 -0.00007 126 2S 0.02545 -0.00002 -0.00002 0.00114 0.00007 127 2PX -0.00090 0.00001 -0.00002 0.00002 -0.00004 128 2PY 0.00032 0.00001 -0.00002 0.00004 0.00005 129 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 3S 0.01523 0.00011 0.00007 -0.00645 0.00072 131 3PX -0.00011 -0.00014 0.00021 0.00037 0.00083 132 3PY 0.00111 -0.00003 0.00017 -0.00328 -0.00029 133 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XX -0.00853 0.00000 -0.00004 0.00066 -0.00049 135 4YY -0.00841 -0.00002 0.00002 -0.00044 -0.00032 136 4ZZ -0.00840 -0.00001 -0.00001 0.00087 0.00014 137 4XY -0.00007 -0.00001 0.00001 0.00020 -0.00033 138 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 139 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 12 C 1S 0.00001 0.00000 0.00001 -0.00017 0.99293 141 2S 0.00020 0.00000 0.00001 -0.00014 0.04933 142 2PX 0.00036 -0.00002 0.00003 0.00002 0.00064 143 2PY 0.00021 0.00000 0.00001 0.00001 0.00073 144 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 3S -0.00171 -0.00004 0.00005 -0.00008 -0.01396 146 3PX -0.00075 0.00001 0.00003 -0.00046 0.00042 147 3PY -0.00037 -0.00004 -0.00001 0.00054 -0.00073 148 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XX 0.00031 -0.00001 0.00002 -0.00009 -0.00892 150 4YY 0.00014 0.00000 0.00000 0.00015 -0.00898 151 4ZZ 0.00002 0.00000 0.00000 0.00005 -0.00911 152 4XY 0.00021 0.00000 0.00001 0.00009 0.00012 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 H 1S 0.00012 0.00000 0.00000 0.00009 -0.00021 156 2S 0.00010 -0.00001 -0.00001 0.00022 0.00213 157 14 H 1S 0.00007 0.00001 0.00000 -0.00008 -0.00004 158 2S 0.00007 0.00000 0.00000 -0.00013 0.00267 159 15 H 1S 0.00007 0.00001 0.00000 -0.00008 -0.00004 160 2S 0.00007 0.00000 0.00000 -0.00013 0.00267 161 16 H 1S -0.00009 0.00003 -0.00002 0.00020 0.00002 162 2S -0.00071 0.00014 0.00009 0.00176 0.00011 163 17 H 1S 0.00002 0.00008 -0.00010 -0.00011 0.00002 164 2S 0.00017 -0.00054 -0.00015 -0.00082 0.00021 165 18 O 1S 0.00000 0.99267 0.00000 0.00000 0.00001 166 2S 0.00002 0.02533 0.00097 -0.00003 0.00004 167 2PX 0.00000 0.00101 -0.00003 -0.00002 0.00000 168 2PY 0.00001 -0.00045 0.00001 -0.00002 0.00001 169 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 3S 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3PY 0.20532 114 3PZ 0.42228 115 4XX 0.00871 116 4YY 0.00353 117 4ZZ -0.02490 118 4XY 0.01426 119 4XZ 0.00343 120 4YZ 0.00582 121 9 H 1S 0.53425 122 2S 0.33021 123 10 H 1S 0.52932 124 2S 0.32776 125 11 O 1S 1.99215 126 2S 0.89075 127 2PX 0.97910 128 2PY 0.84082 129 2PZ 1.10922 130 3S 1.02552 131 3PX 0.55672 132 3PY 0.41494 133 3PZ 0.68158 134 4XX -0.00429 135 4YY 0.01281 136 4ZZ -0.01531 137 4XY 0.00893 138 4XZ 0.00325 139 4YZ 0.00517 140 12 C 1S 1.99180 141 2S 0.68841 142 2PX 0.64452 143 2PY 0.67770 144 2PZ 0.75206 145 3S 0.58222 146 3PX 0.22396 147 3PY 0.27360 148 3PZ 0.33289 149 4XX 0.00251 150 4YY 0.00754 151 4ZZ 0.00529 152 4XY 0.01556 153 4XZ 0.01820 154 4YZ 0.00323 155 13 H 1S 0.53097 156 2S 0.29440 157 14 H 1S 0.53117 158 2S 0.31079 159 15 H 1S 0.53117 160 2S 0.31079 161 16 H 1S 0.53236 162 2S 0.32924 163 17 H 1S 0.52656 164 2S 0.30802 165 18 O 1S 1.99244 166 2S 0.90787 167 2PX 0.96041 168 2PY 1.10414 169 2PZ 0.80128 170 3S 1.04295 171 3PX 0.47415 172 3PY 0.64683 173 3PZ 0.53863 174 4XX -0.00280 175 4YY -0.01273 176 4ZZ -0.00857 177 4XY 0.00786 178 4XZ 0.00862 179 4YZ 0.00182 180 19 H 1S 0.52151 181 2S 0.29903 182 20 H 1S 0.52134 183 2S 0.31045 184 21 H 1S 0.52134 185 2S 0.31045 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.396159 0.313295 -0.126033 0.011005 -0.000103 -0.000014 2 C 0.313295 4.552015 0.281553 -0.029006 0.007685 -0.000015 3 C -0.126033 0.281553 5.021816 0.485551 -0.028196 -0.032573 4 C 0.011005 -0.029006 0.485551 5.052415 0.438643 0.002243 5 C -0.000103 0.007685 -0.028196 0.438643 5.156744 0.458383 6 C -0.000014 -0.000015 -0.032573 0.002243 0.458383 4.503321 7 C -0.000142 0.004370 -0.020557 -0.038098 -0.064624 0.537169 8 C -0.010210 -0.041831 0.495163 -0.075828 -0.040095 -0.016628 9 H 0.008164 -0.012299 -0.037559 0.006344 0.000169 0.004193 10 H 0.000006 -0.000078 0.003617 0.000074 0.007364 -0.036085 11 O 0.000000 0.000000 0.000158 0.003782 -0.060945 0.285646 12 C 0.000000 0.000000 -0.000002 0.000280 -0.006389 -0.042518 13 H 0.000000 0.000000 0.000000 0.000001 0.000222 0.003125 14 H 0.000000 0.000000 -0.000004 -0.000133 0.004386 -0.004449 15 H 0.000000 0.000000 -0.000004 -0.000133 0.004386 -0.004449 16 H 0.000002 -0.000126 0.003088 -0.036799 0.355693 -0.046026 17 H 0.000790 -0.009990 -0.040931 0.351119 -0.039715 0.002860 18 O -0.093588 0.584031 -0.091302 0.000390 0.001280 -0.000018 19 H 0.348698 -0.019577 0.005330 -0.000140 0.000002 0.000000 20 H 0.347341 -0.017253 0.002430 -0.000367 -0.000005 0.000003 21 H 0.347341 -0.017253 0.002430 -0.000367 -0.000005 0.000003 7 8 9 10 11 12 1 C -0.000142 -0.010210 0.008164 0.000006 0.000000 0.000000 2 C 0.004370 -0.041831 -0.012299 -0.000078 0.000000 0.000000 3 C -0.020557 0.495163 -0.037559 0.003617 0.000158 -0.000002 4 C -0.038098 -0.075828 0.006344 0.000074 0.003782 0.000280 5 C -0.064624 -0.040095 0.000169 0.007364 -0.060945 -0.006389 6 C 0.537169 -0.016628 0.004193 -0.036085 0.285646 -0.042518 7 C 4.983910 0.517028 -0.043879 0.346689 -0.054660 0.004282 8 C 0.517028 5.031622 0.351912 -0.039834 0.003211 -0.000133 9 H -0.043879 0.351912 0.591263 -0.006051 -0.000059 0.000003 10 H 0.346689 -0.039834 -0.006051 0.581715 -0.000004 -0.000209 11 O -0.054660 0.003211 -0.000059 -0.000004 8.190061 0.244038 12 C 0.004282 -0.000133 0.000003 -0.000209 0.244038 4.899106 13 H -0.000101 0.000004 0.000000 -0.000028 -0.033068 0.386372 14 H 0.000028 0.000001 0.000000 0.000028 -0.034533 0.364219 15 H 0.000028 0.000001 0.000000 0.000028 -0.034533 0.364219 16 H 0.004393 0.000685 0.000016 -0.000154 -0.007693 0.006236 17 H 0.000471 0.006089 -0.000174 0.000016 -0.000044 -0.000005 18 O -0.000052 0.004295 0.000041 0.000000 0.000000 0.000000 19 H 0.000001 0.000140 -0.000102 0.000000 0.000000 0.000000 20 H 0.000087 0.000425 0.001236 -0.000004 0.000000 0.000000 21 H 0.000087 0.000425 0.001236 -0.000004 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000002 0.000790 -0.093588 2 C 0.000000 0.000000 0.000000 -0.000126 -0.009990 0.584031 3 C 0.000000 -0.000004 -0.000004 0.003088 -0.040931 -0.091302 4 C 0.000001 -0.000133 -0.000133 -0.036799 0.351119 0.000390 5 C 0.000222 0.004386 0.004386 0.355693 -0.039715 0.001280 6 C 0.003125 -0.004449 -0.004449 -0.046026 0.002860 -0.000018 7 C -0.000101 0.000028 0.000028 0.004393 0.000471 -0.000052 8 C 0.000004 0.000001 0.000001 0.000685 0.006089 0.004295 9 H 0.000000 0.000000 0.000000 0.000016 -0.000174 0.000041 10 H -0.000028 0.000028 0.000028 -0.000154 0.000016 0.000000 11 O -0.033068 -0.034533 -0.034533 -0.007693 -0.000044 0.000000 12 C 0.386372 0.364219 0.364219 0.006236 -0.000005 0.000000 13 H 0.531218 -0.031146 -0.031146 -0.000089 0.000000 0.000000 14 H -0.031146 0.589374 -0.047509 0.001693 0.000002 0.000000 15 H -0.031146 -0.047509 0.589374 0.001693 0.000002 0.000000 16 H -0.000089 0.001693 0.001693 0.583567 -0.004584 0.000002 17 H 0.000000 0.000002 0.000002 -0.004584 0.550547 0.018188 18 O 0.000000 0.000000 0.000000 0.000002 0.018188 8.029799 19 H 0.000000 0.000000 0.000000 0.000000 -0.000019 0.006916 20 H 0.000000 0.000000 0.000000 0.000000 -0.000022 0.001462 21 H 0.000000 0.000000 0.000000 0.000000 -0.000022 0.001462 19 20 21 1 C 0.348698 0.347341 0.347341 2 C -0.019577 -0.017253 -0.017253 3 C 0.005330 0.002430 0.002430 4 C -0.000140 -0.000367 -0.000367 5 C 0.000002 -0.000005 -0.000005 6 C 0.000000 0.000003 0.000003 7 C 0.000001 0.000087 0.000087 8 C 0.000140 0.000425 0.000425 9 H -0.000102 0.001236 0.001236 10 H 0.000000 -0.000004 -0.000004 11 O 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 17 H -0.000019 -0.000022 -0.000022 18 O 0.006916 0.001462 0.001462 19 H 0.522241 -0.021472 -0.021472 20 H -0.021472 0.547326 -0.029387 21 H -0.021472 -0.029387 0.547326 Mulliken charges: 1 1 C -0.542712 2 C 0.404479 3 C 0.076024 4 C -0.170976 5 C -0.194880 6 C 0.385829 7 C -0.176430 8 C -0.186444 9 H 0.135548 10 H 0.142914 11 O -0.501356 12 C -0.219498 13 H 0.174637 14 H 0.158043 15 H 0.158043 16 H 0.138404 17 H 0.165423 18 O -0.462907 19 H 0.179455 20 H 0.168202 21 H 0.168202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026853 2 C 0.404479 3 C 0.076024 4 C -0.005554 5 C -0.056476 6 C 0.385829 7 C -0.033516 8 C -0.050896 11 O -0.501356 12 C 0.271226 18 O -0.462907 Electronic spatial extent (au): = 2232.6232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1970 Y= -2.9834 Z= 0.0000 Tot= 3.2145 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9164 YY= -60.7680 ZZ= -65.4663 XY= 13.1517 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8005 YY= 1.9489 ZZ= -2.7494 XY= 13.1517 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3314 YYY= -61.0997 ZZZ= 0.0000 XYY= 8.3497 XXY= -11.9367 XXZ= 0.0000 XZZ= -1.5782 YZZ= 1.1481 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -450.4114 YYYY= -2172.0553 ZZZZ= -76.7909 XXXY= -42.9224 XXXZ= 0.0000 YYYX= 84.6315 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -488.6915 XXZZ= -93.7515 YYZZ= -397.3386 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.9059 N-N= 5.697625812151D+02 E-N=-2.301821356744D+03 KE= 4.947692058832D+02 Symmetry A' KE= 4.760641752238D+02 Symmetry A" KE= 1.870503065934D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.190463 29.023917 2 O -19.125406 29.026376 3 O -10.268182 15.886311 4 O -10.261137 15.885012 5 O -10.250084 15.884221 6 O -10.202884 15.880071 7 O -10.197393 15.877385 8 O -10.196148 15.882298 9 O -10.193509 15.879880 10 O -10.191954 15.880798 11 O -10.184228 15.880861 12 O -1.076449 2.525114 13 O -1.024831 2.627104 14 O -0.859418 1.551361 15 O -0.774019 1.684829 16 O -0.759156 1.566084 17 O -0.732001 1.554073 18 O -0.705060 1.601925 19 O -0.617588 1.502298 20 O -0.613749 1.646535 21 O -0.552523 1.265304 22 O -0.536263 1.771064 23 O -0.492531 1.448684 24 O -0.478321 1.252343 25 O -0.471936 1.566187 26 O -0.456476 1.318230 27 O -0.436815 1.038537 28 O -0.432968 1.477894 29 O -0.427734 1.300531 30 O -0.410362 1.575048 31 O -0.401876 1.620995 32 O -0.386991 1.088598 33 O -0.373046 1.587032 34 O -0.364499 1.710073 35 O -0.356238 1.544670 36 O -0.332796 1.835164 37 O -0.320395 1.682773 38 O -0.260392 1.125523 39 O -0.240342 2.309426 40 O -0.228456 1.620071 41 V -0.043620 1.728990 42 V -0.007618 1.356934 43 V 0.051985 1.745251 44 V 0.086906 1.189053 45 V 0.097201 1.047954 46 V 0.115074 1.454472 47 V 0.134643 1.374661 48 V 0.147112 1.132991 49 V 0.151854 1.065235 50 V 0.158385 1.072445 51 V 0.158416 0.993882 52 V 0.165574 1.398692 53 V 0.183616 1.143956 54 V 0.184971 1.463791 55 V 0.205742 1.312008 56 V 0.225290 1.929199 57 V 0.250348 2.275651 58 V 0.269960 1.909343 59 V 0.295173 1.782179 60 V 0.326812 1.547890 61 V 0.341274 1.802864 62 V 0.367249 2.034588 63 V 0.389994 2.383328 64 V 0.480439 2.069506 65 V 0.483699 1.928547 66 V 0.507860 1.946724 67 V 0.519566 2.093597 68 V 0.533319 1.847473 69 V 0.549706 2.565494 70 V 0.554608 2.030285 71 V 0.555649 1.839167 72 V 0.573111 2.415099 73 V 0.586696 1.998879 74 V 0.587268 2.198372 75 V 0.591783 2.527137 76 V 0.604250 2.315837 77 V 0.612901 1.996344 78 V 0.620321 1.926616 79 V 0.653225 2.218154 80 V 0.681959 2.590452 81 V 0.684754 2.161793 82 V 0.707789 3.203706 83 V 0.731293 2.142952 84 V 0.734507 2.375260 85 V 0.749723 2.271244 86 V 0.784836 2.271916 87 V 0.815993 2.698142 88 V 0.825884 2.704051 89 V 0.835708 2.759388 90 V 0.847438 2.609566 91 V 0.850821 2.544105 92 V 0.861655 2.558755 93 V 0.875373 2.578004 94 V 0.875545 2.573458 95 V 0.905166 2.463406 96 V 0.917671 2.526404 97 V 0.925868 2.559834 98 V 0.950382 2.486456 99 V 0.971085 2.485638 100 V 0.984054 2.389519 101 V 0.990592 2.567011 102 V 1.023818 3.405819 103 V 1.025083 2.652113 104 V 1.048259 2.521423 105 V 1.049672 3.369747 106 V 1.100824 2.373795 107 V 1.128057 2.706970 108 V 1.160959 2.438167 109 V 1.187024 2.531408 110 V 1.239612 2.400109 111 V 1.254698 2.824387 112 V 1.262495 2.575327 113 V 1.329055 2.470656 114 V 1.337330 2.692614 115 V 1.366201 2.726704 116 V 1.368250 2.548470 117 V 1.398852 2.665782 118 V 1.421944 2.580571 119 V 1.446163 2.626888 120 V 1.455124 2.618588 121 V 1.486309 2.748624 122 V 1.501162 2.760244 123 V 1.505919 2.694165 124 V 1.516789 2.684225 125 V 1.668462 2.922998 126 V 1.683766 2.974205 127 V 1.706103 3.080673 128 V 1.762833 2.830835 129 V 1.776301 3.109616 130 V 1.805718 3.205857 131 V 1.813759 3.184246 132 V 1.842680 3.406909 133 V 1.858754 3.021303 134 V 1.878966 3.103472 135 V 1.923171 3.334027 136 V 1.947636 3.222861 137 V 1.955278 3.165592 138 V 1.977598 3.471635 139 V 1.980269 3.424903 140 V 2.044604 3.599521 141 V 2.047947 3.268021 142 V 2.056121 3.647924 143 V 2.078653 3.781237 144 V 2.095341 3.372583 145 V 2.121478 3.590609 146 V 2.134888 3.584794 147 V 2.144668 3.376678 148 V 2.222620 3.507239 149 V 2.223860 3.627969 150 V 2.244783 3.568408 151 V 2.259045 3.614748 152 V 2.278574 3.793728 153 V 2.305340 3.566099 154 V 2.343834 3.839662 155 V 2.344766 3.608275 156 V 2.390086 3.986978 157 V 2.428348 3.712161 158 V 2.512548 4.212690 159 V 2.541005 3.834264 160 V 2.541602 4.226637 161 V 2.598745 3.843520 162 V 2.599849 4.371384 163 V 2.665683 4.315999 164 V 2.679609 3.964390 165 V 2.719739 4.526318 166 V 2.745201 4.438859 167 V 2.796717 4.519975 168 V 2.838871 4.623571 169 V 2.965457 4.715562 170 V 2.981473 4.877409 171 V 2.984115 4.899016 172 V 3.070071 4.821531 173 V 3.209583 5.084613 174 V 3.429836 5.297077 175 V 3.972770 10.245674 176 V 4.038946 10.392375 177 V 4.098404 10.314487 178 V 4.112894 10.232541 179 V 4.201789 10.327805 180 V 4.230685 10.412683 181 V 4.305776 10.559383 182 V 4.327183 10.330572 183 V 4.419851 10.849227 184 V 4.554165 10.575167 185 V 4.763166 10.572408 Total kinetic energy from orbitals= 4.947692058832D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/354959/Gau-9520.EIn" output file "/scratch/webmo-13362/354959/Gau-9520.EOu" message file "/scratch/webmo-13362/354959/Gau-9520.EMs" fchk file "/scratch/webmo-13362/354959/Gau-9520.EFC" mat. el file "/scratch/webmo-13362/354959/Gau-9520.EUF" Writing Wrt12E file "/scratch/webmo-13362/354959/Gau-9520.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 17205 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 1996-2017 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: C9H10O2 4'-methoxyacetophenone NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.18419 2 C 1 s Val( 2s) 1.13699 -0.20306 3 C 1 s Ryd( 3s) 0.00030 1.35397 4 C 1 s Ryd( 4s) 0.00002 4.20368 5 C 1 px Val( 2p) 1.16605 -0.07947 6 C 1 px Ryd( 3p) 0.00129 0.57491 7 C 1 py Val( 2p) 1.21878 -0.08850 8 C 1 py Ryd( 3p) 0.00193 0.71566 9 C 1 pz Val( 2p) 1.24182 -0.09523 10 C 1 pz Ryd( 3p) 0.00011 0.63594 11 C 1 dxy Ryd( 3d) 0.00099 2.15372 12 C 1 dxz Ryd( 3d) 0.00123 2.13527 13 C 1 dyz Ryd( 3d) 0.00031 1.78101 14 C 1 dx2y2 Ryd( 3d) 0.00070 2.09976 15 C 1 dz2 Ryd( 3d) 0.00091 2.10725 16 C 2 s Cor( 1s) 2.00000 -10.26815 17 C 2 s Val( 2s) 0.84812 -0.09238 18 C 2 s Ryd( 3s) 0.00424 1.28245 19 C 2 s Ryd( 4s) 0.00021 3.72590 20 C 2 px Val( 2p) 0.83285 0.04135 21 C 2 px Ryd( 3p) 0.01617 0.92409 22 C 2 py Val( 2p) 0.96698 0.00912 23 C 2 py Ryd( 3p) 0.00613 0.80629 24 C 2 pz Val( 2p) 0.75108 -0.10267 25 C 2 pz Ryd( 3p) 0.00142 0.63061 26 C 2 dxy Ryd( 3d) 0.00236 2.50069 27 C 2 dxz Ryd( 3d) 0.00164 2.07066 28 C 2 dyz Ryd( 3d) 0.00073 1.92559 29 C 2 dx2y2 Ryd( 3d) 0.00253 2.45088 30 C 2 dz2 Ryd( 3d) 0.00035 2.28354 31 C 3 s Cor( 1s) 2.00000 -10.19194 32 C 3 s Val( 2s) 0.91058 -0.06559 33 C 3 s Ryd( 3s) 0.00099 1.07307 34 C 3 s Ryd( 4s) 0.00007 4.25380 35 C 3 px Val( 2p) 1.09054 -0.00665 36 C 3 px Ryd( 3p) 0.00500 1.12598 37 C 3 py Val( 2p) 1.09641 -0.02493 38 C 3 py Ryd( 3p) 0.00462 1.24083 39 C 3 pz Val( 2p) 1.07240 -0.10254 40 C 3 pz Ryd( 3p) 0.00069 0.70788 41 C 3 dxy Ryd( 3d) 0.00074 2.52252 42 C 3 dxz Ryd( 3d) 0.00053 1.93882 43 C 3 dyz Ryd( 3d) 0.00030 1.90171 44 C 3 dx2y2 Ryd( 3d) 0.00086 2.43212 45 C 3 dz2 Ryd( 3d) 0.00050 2.31479 46 C 4 s Cor( 1s) 2.00000 -10.19728 47 C 4 s Val( 2s) 0.95916 -0.08250 48 C 4 s Ryd( 3s) 0.00072 1.23221 49 C 4 s Ryd( 4s) 0.00007 4.08065 50 C 4 px Val( 2p) 1.18368 -0.03481 51 C 4 px Ryd( 3p) 0.00547 1.05063 52 C 4 py Val( 2p) 1.07498 0.00146 53 C 4 py Ryd( 3p) 0.00500 0.88220 54 C 4 pz Val( 2p) 0.92739 -0.10095 55 C 4 pz Ryd( 3p) 0.00034 0.62649 56 C 4 dxy Ryd( 3d) 0.00097 2.37955 57 C 4 dxz Ryd( 3d) 0.00036 1.82934 58 C 4 dyz Ryd( 3d) 0.00059 1.91897 59 C 4 dx2y2 Ryd( 3d) 0.00086 2.42199 60 C 4 dz2 Ryd( 3d) 0.00071 2.27094 61 C 5 s Cor( 1s) 2.00000 -10.19619 62 C 5 s Val( 2s) 0.96475 -0.09834 63 C 5 s Ryd( 3s) 0.00054 1.24373 64 C 5 s Ryd( 4s) 0.00008 4.05685 65 C 5 px Val( 2p) 1.15446 -0.04025 66 C 5 px Ryd( 3p) 0.00378 1.04035 67 C 5 py Val( 2p) 1.11805 -0.02471 68 C 5 py Ryd( 3p) 0.00349 0.91331 69 C 5 pz Val( 2p) 1.07401 -0.11580 70 C 5 pz Ryd( 3p) 0.00073 0.62838 71 C 5 dxy Ryd( 3d) 0.00106 2.36048 72 C 5 dxz Ryd( 3d) 0.00042 1.83956 73 C 5 dyz Ryd( 3d) 0.00043 1.88904 74 C 5 dx2y2 Ryd( 3d) 0.00075 2.43236 75 C 5 dz2 Ryd( 3d) 0.00077 2.27293 76 C 6 s Cor( 1s) 2.00000 -10.26110 77 C 6 s Val( 2s) 0.84058 -0.08050 78 C 6 s Ryd( 3s) 0.00124 1.19487 79 C 6 s Ryd( 4s) 0.00013 3.97054 80 C 6 px Val( 2p) 1.07998 -0.01469 81 C 6 px Ryd( 3p) 0.00564 0.95339 82 C 6 py Val( 2p) 0.76068 0.01190 83 C 6 py Ryd( 3p) 0.00676 0.98048 84 C 6 pz Val( 2p) 0.95485 -0.11897 85 C 6 pz Ryd( 3p) 0.00059 0.64370 86 C 6 dxy Ryd( 3d) 0.00145 2.53327 87 C 6 dxz Ryd( 3d) 0.00069 1.92521 88 C 6 dyz Ryd( 3d) 0.00186 1.97861 89 C 6 dx2y2 Ryd( 3d) 0.00161 2.43837 90 C 6 dz2 Ryd( 3d) 0.00053 2.33973 91 C 7 s Cor( 1s) 2.00000 -10.19349 92 C 7 s Val( 2s) 0.96601 -0.09629 93 C 7 s Ryd( 3s) 0.00082 1.23984 94 C 7 s Ryd( 4s) 0.00006 4.06150 95 C 7 px Val( 2p) 1.16614 -0.04392 96 C 7 px Ryd( 3p) 0.00475 1.05302 97 C 7 py Val( 2p) 1.08820 -0.01037 98 C 7 py Ryd( 3p) 0.00482 0.82124 99 C 7 pz Val( 2p) 1.04293 -0.10972 100 C 7 pz Ryd( 3p) 0.00084 0.62184 101 C 7 dxy Ryd( 3d) 0.00105 2.37278 102 C 7 dxz Ryd( 3d) 0.00040 1.82225 103 C 7 dyz Ryd( 3d) 0.00045 1.91448 104 C 7 dx2y2 Ryd( 3d) 0.00071 2.38326 105 C 7 dz2 Ryd( 3d) 0.00075 2.27379 106 C 8 s Cor( 1s) 2.00000 -10.20284 107 C 8 s Val( 2s) 0.95614 -0.08873 108 C 8 s Ryd( 3s) 0.00043 1.37093 109 C 8 s Ryd( 4s) 0.00006 3.92874 110 C 8 px Val( 2p) 1.15266 -0.03077 111 C 8 px Ryd( 3p) 0.00454 1.02714 112 C 8 py Val( 2p) 1.10460 -0.01734 113 C 8 py Ryd( 3p) 0.00311 0.92001 114 C 8 pz Val( 2p) 0.96801 -0.10946 115 C 8 pz Ryd( 3p) 0.00041 0.62429 116 C 8 dxy Ryd( 3d) 0.00104 2.36779 117 C 8 dxz Ryd( 3d) 0.00037 1.84459 118 C 8 dyz Ryd( 3d) 0.00060 1.89372 119 C 8 dx2y2 Ryd( 3d) 0.00080 2.42707 120 C 8 dz2 Ryd( 3d) 0.00073 2.27211 121 H 9 s Val( 1s) 0.75907 0.09977 122 H 9 s Ryd( 2s) 0.00086 0.63569 123 H 10 s Val( 1s) 0.74805 0.10728 124 H 10 s Ryd( 2s) 0.00118 0.58245 125 O 11 s Cor( 1s) 2.00000 -19.19041 126 O 11 s Val( 2s) 1.59156 -0.70901 127 O 11 s Ryd( 3s) 0.00077 2.29863 128 O 11 s Ryd( 4s) 0.00004 3.55187 129 O 11 px Val( 2p) 1.67187 -0.31804 130 O 11 px Ryd( 3p) 0.00201 1.31872 131 O 11 py Val( 2p) 1.41267 -0.29324 132 O 11 py Ryd( 3p) 0.00108 1.35709 133 O 11 pz Val( 2p) 1.82664 -0.31420 134 O 11 pz Ryd( 3p) 0.00220 1.05489 135 O 11 dxy Ryd( 3d) 0.00202 2.37021 136 O 11 dxz Ryd( 3d) 0.00161 1.86220 137 O 11 dyz Ryd( 3d) 0.00068 1.95270 138 O 11 dx2y2 Ryd( 3d) 0.00216 2.39204 139 O 11 dz2 Ryd( 3d) 0.00151 2.15478 140 C 12 s Cor( 1s) 1.99999 -10.25005 141 C 12 s Val( 2s) 1.10664 -0.23084 142 C 12 s Ryd( 3s) 0.00135 1.14101 143 C 12 s Ryd( 4s) 0.00003 4.20254 144 C 12 px Val( 2p) 0.93491 -0.07721 145 C 12 px Ryd( 3p) 0.00314 0.55740 146 C 12 py Val( 2p) 1.04025 -0.09746 147 C 12 py Ryd( 3p) 0.00234 0.73094 148 C 12 pz Val( 2p) 1.22678 -0.11028 149 C 12 pz Ryd( 3p) 0.00024 0.58434 150 C 12 dxy Ryd( 3d) 0.00174 2.15370 151 C 12 dxz Ryd( 3d) 0.00215 2.14736 152 C 12 dyz Ryd( 3d) 0.00048 1.77191 153 C 12 dx2y2 Ryd( 3d) 0.00122 2.02008 154 C 12 dz2 Ryd( 3d) 0.00127 2.08286 155 H 13 s Val( 1s) 0.76674 0.08422 156 H 13 s Ryd( 2s) 0.00046 0.59547 157 H 14 s Val( 1s) 0.79061 0.06098 158 H 14 s Ryd( 2s) 0.00171 0.65091 159 H 15 s Val( 1s) 0.79061 0.06098 160 H 15 s Ryd( 2s) 0.00171 0.65091 161 H 16 s Val( 1s) 0.75609 0.09806 162 H 16 s Ryd( 2s) 0.00082 0.63459 163 H 17 s Val( 1s) 0.73744 0.12639 164 H 17 s Ryd( 2s) 0.00202 0.61220 165 O 18 s Cor( 1s) 2.00000 -19.12531 166 O 18 s Val( 2s) 1.69933 -0.65109 167 O 18 s Ryd( 3s) 0.00040 1.93951 168 O 18 s Ryd( 4s) 0.00004 3.61053 169 O 18 px Val( 2p) 1.64179 -0.26155 170 O 18 px Ryd( 3p) 0.00068 1.25885 171 O 18 py Val( 2p) 1.83797 -0.24570 172 O 18 py Ryd( 3p) 0.00225 1.23235 173 O 18 pz Val( 2p) 1.36239 -0.22647 174 O 18 pz Ryd( 3p) 0.00050 1.03322 175 O 18 dxy Ryd( 3d) 0.00354 2.33455 176 O 18 dxz Ryd( 3d) 0.00308 1.98349 177 O 18 dyz Ryd( 3d) 0.00063 1.86394 178 O 18 dx2y2 Ryd( 3d) 0.00357 2.29001 179 O 18 dz2 Ryd( 3d) 0.00115 2.08576 180 H 19 s Val( 1s) 0.73810 0.11449 181 H 19 s Ryd( 2s) 0.00164 0.65382 182 H 20 s Val( 1s) 0.75125 0.08540 183 H 20 s Ryd( 2s) 0.00079 0.67635 184 H 21 s Val( 1s) 0.75125 0.08540 185 H 21 s Ryd( 2s) 0.00079 0.67635 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.77145 1.99999 4.76364 0.00781 6.77145 C 2 0.56518 2.00000 3.39903 0.03579 5.43482 C 3 -0.18422 2.00000 4.16992 0.01430 6.18422 C 4 -0.16029 2.00000 4.14521 0.01508 6.16029 C 5 -0.32332 2.00000 4.31127 0.01206 6.32332 C 6 0.34339 2.00000 3.63609 0.02052 5.65661 C 7 -0.27794 2.00000 4.26329 0.01466 6.27794 C 8 -0.19350 2.00000 4.18142 0.01209 6.19350 H 9 0.24006 0.00000 0.75907 0.00086 0.75994 H 10 0.25076 0.00000 0.74805 0.00118 0.74924 O 11 -0.51682 2.00000 6.50275 0.01408 8.51682 C 12 -0.32252 1.99999 4.30858 0.01394 6.32252 H 13 0.23280 0.00000 0.76674 0.00046 0.76720 H 14 0.20768 0.00000 0.79061 0.00171 0.79232 H 15 0.20768 0.00000 0.79061 0.00171 0.79232 H 16 0.24308 0.00000 0.75609 0.00082 0.75692 H 17 0.26054 0.00000 0.73744 0.00202 0.73946 O 18 -0.55731 2.00000 6.54148 0.01583 8.55731 H 19 0.26026 0.00000 0.73810 0.00164 0.73974 H 20 0.24796 0.00000 0.75125 0.00079 0.75204 H 21 0.24796 0.00000 0.75125 0.00079 0.75204 ==================================================================== * Total * 0.00000 21.99996 57.81189 0.18815 80.00000 Natural Population --------------------------------------------------------- Core 21.99996 ( 99.9998% of 22) Valence 57.81189 ( 99.6757% of 58) Natural Minimal Basis 79.81185 ( 99.7648% of 80) Natural Rydberg Basis 0.18815 ( 0.2352% of 80) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.63) C 2 [core]2s( 0.85)2p( 2.55)3p( 0.02)3d( 0.01) C 3 [core]2s( 0.91)2p( 3.26)3p( 0.01) C 4 [core]2s( 0.96)2p( 3.19)3p( 0.01) C 5 [core]2s( 0.96)2p( 3.35)3p( 0.01) C 6 [core]2s( 0.84)2p( 2.80)3p( 0.01)3d( 0.01) C 7 [core]2s( 0.97)2p( 3.30)3p( 0.01) C 8 [core]2s( 0.96)2p( 3.23)3p( 0.01) H 9 1s( 0.76) H 10 1s( 0.75) O 11 [core]2s( 1.59)2p( 4.91)3p( 0.01)3d( 0.01) C 12 [core]2s( 1.11)2p( 3.20)3p( 0.01)3d( 0.01) H 13 1s( 0.77) H 14 1s( 0.79) H 15 1s( 0.79) H 16 1s( 0.76) H 17 1s( 0.74) O 18 [core]2s( 1.70)2p( 4.84)3d( 0.01) H 19 1s( 0.74) H 20 1s( 0.75) H 21 1s( 0.75) 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 76.63093 3.36907 11 23 0 6 4 4 2 2 1.89 76.63104 3.36896 11 23 0 6 3 4 3 2 1.88 76.63104 3.36896 11 23 0 6 3 4 4 2 1.86 76.63104 3.36896 11 23 0 6 3 4 5 2 1.82 76.49000 3.51000 11 22 0 7 3 4 6 2 1.70 77.15490 2.84510 11 23 0 6 2 4 7 2 1.68 77.76874 2.23126 11 24 0 5 1 4 8 2 1.63 77.76874 2.23126 11 24 0 5 1 4 9 2 1.62 78.26866 1.73134 11 25 0 4 0 4 10 2 1.60 78.26866 1.73134 11 25 0 4 0 4 11 2 1.62 78.26866 1.73134 11 25 0 4 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99996 (100.000% of 22) Valence Lewis 56.26871 ( 97.015% of 58) ================== ============================= Total Lewis 78.26866 ( 97.836% of 80) ----------------------------------------------------- Valence non-Lewis 1.61083 ( 2.014% of 80) Rydberg non-Lewis 0.12051 ( 0.151% of 80) ================== ============================= Total non-Lewis 1.73134 ( 2.164% of 80) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) 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) C 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) O 11 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. (1.99999) CR ( 1) C 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) O 18 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. (1.96410) LP ( 1) O 11 s( 38.56%)p 1.59( 61.36%)d 0.00( 0.08%) 0.0000 0.6210 0.0049 -0.0012 0.7192 -0.0041 -0.3103 0.0022 0.0000 0.0000 0.0194 0.0000 0.0000 -0.0172 0.0109 13. (1.82867) LP ( 2) O 11 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0012 0.0000 -0.0290 0.0164 0.0000 0.0000 14. (1.97819) LP ( 1) O 18 s( 57.75%)p 0.73( 42.20%)d 0.00( 0.05%) 0.0000 0.7599 0.0066 -0.0004 -0.5846 0.0001 0.2834 0.0008 0.0000 0.0000 0.0142 0.0000 0.0000 -0.0111 0.0126 15. (1.89045) LP ( 2) O 18 s( 0.02%)p99.99( 99.81%)d 8.46( 0.17%) 0.0000 0.0134 0.0045 0.0003 -0.4216 -0.0047 -0.9057 -0.0110 0.0000 0.0000 -0.0259 0.0000 0.0000 -0.0321 -0.0001 16. (1.99098) BD ( 1) C 1- C 2 ( 51.44%) 0.7172* C 1 s( 27.24%)p 2.67( 72.70%)d 0.00( 0.07%) 0.0000 0.5219 -0.0038 -0.0024 -0.6803 -0.0093 -0.5138 0.0064 0.0000 0.0000 0.0226 0.0000 0.0000 0.0047 -0.0116 ( 48.56%) 0.6969* C 2 s( 34.04%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5833 0.0155 0.0002 0.6427 -0.0203 0.4954 0.0108 0.0000 0.0000 0.0200 0.0000 0.0000 0.0087 -0.0092 17. (1.98945) BD ( 1) C 1- H 19 ( 63.04%) 0.7940* C 1 s( 24.92%)p 3.01( 75.01%)d 0.00( 0.07%) 0.0000 0.4992 -0.0014 0.0006 -0.2450 0.0128 0.8306 -0.0034 0.0000 0.0000 -0.0148 0.0000 0.0000 -0.0179 -0.0144 ( 36.96%) 0.6079* H 19 s(100.00%) 1.0000 0.0013 18. (1.97646) BD ( 1) C 1- H 20 ( 62.19%) 0.7886* C 1 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.08%) 0.0000 0.4889 0.0012 0.0008 0.4878 0.0065 -0.1497 0.0160 0.7067 0.0016 -0.0057 0.0211 -0.0105 0.0069 0.0141 ( 37.81%) 0.6149* H 20 s(100.00%) 1.0000 0.0007 19. (1.97646) BD ( 1) C 1- H 21 ( 62.19%) 0.7886* C 1 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.08%) 0.0000 0.4889 0.0012 0.0008 0.4878 0.0065 -0.1497 0.0160 -0.7067 -0.0016 -0.0057 -0.0211 0.0105 0.0069 0.0141 ( 37.81%) 0.6149* H 21 s(100.00%) 1.0000 0.0007 20. (1.98151) BD ( 1) C 2- C 3 ( 47.48%) 0.6890* C 2 s( 35.03%)p 1.85( 64.91%)d 0.00( 0.06%) 0.0000 0.5917 0.0141 -0.0027 0.0806 -0.0059 -0.8016 0.0086 0.0000 0.0000 -0.0068 0.0000 0.0000 -0.0215 -0.0097 ( 52.52%) 0.7247* C 3 s( 31.41%)p 2.18( 68.55%)d 0.00( 0.05%) 0.0000 0.5604 0.0067 0.0017 -0.0808 -0.0015 0.8239 -0.0141 0.0000 0.0000 -0.0039 0.0000 0.0000 -0.0179 -0.0126 21. (1.99597) BD ( 1) C 2- O 18 ( 34.06%) 0.5836* C 2 s( 30.78%)p 2.24( 69.05%)d 0.01( 0.16%) 0.0000 0.5530 -0.0442 0.0054 -0.7587 -0.0603 0.3317 0.0354 0.0000 0.0000 -0.0265 0.0000 0.0000 0.0258 -0.0164 ( 65.94%) 0.8120* O 18 s( 42.21%)p 1.36( 57.49%)d 0.01( 0.30%) 0.0000 0.6496 -0.0120 0.0007 0.6909 -0.0105 -0.3121 0.0022 0.0000 0.0000 -0.0372 0.0000 0.0000 0.0321 -0.0251 22. (1.97361) BD ( 2) C 2- O 18 ( 33.21%) 0.5763* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0290 0.0000 -0.0442 0.0177 0.0000 0.0000 ( 66.79%) 0.8173* O 18 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0123 0.0000 0.0478 -0.0216 0.0000 0.0000 23. (1.97510) BD ( 1) C 3- C 4 ( 50.95%) 0.7138* C 3 s( 34.04%)p 1.94( 65.91%)d 0.00( 0.05%) 0.0000 0.5834 -0.0052 -0.0007 -0.6673 -0.0133 -0.4622 0.0056 0.0000 0.0000 0.0163 0.0000 0.0000 0.0051 -0.0140 ( 49.05%) 0.7004* C 4 s( 35.00%)p 1.85( 64.93%)d 0.00( 0.07%) 0.0000 0.5916 -0.0047 0.0031 0.6489 -0.0057 0.4774 0.0187 0.0000 0.0000 0.0180 0.0000 0.0000 0.0087 -0.0159 24. (1.62785) BD ( 2) C 3- C 4 ( 55.77%) 0.7468* C 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 -0.0022 0.0000 -0.0076 -0.0094 0.0000 0.0000 ( 44.23%) 0.6651* C 4 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 0.9998 0.0013 0.0000 0.0217 0.0022 0.0000 0.0000 25. (1.97702) BD ( 1) C 3- C 8 ( 50.64%) 0.7116* C 3 s( 34.52%)p 1.90( 65.43%)d 0.00( 0.05%) 0.0000 0.5874 -0.0083 -0.0011 0.7398 0.0132 -0.3268 0.0095 0.0000 0.0000 -0.0136 0.0000 0.0000 0.0112 -0.0139 ( 49.36%) 0.7026* C 8 s( 35.28%)p 1.83( 64.65%)d 0.00( 0.06%) 0.0000 0.5940 -0.0042 0.0027 -0.7098 0.0025 0.3772 0.0195 0.0000 0.0000 -0.0151 0.0000 0.0000 0.0128 -0.0158 26. (1.97652) BD ( 1) C 4- C 5 ( 49.49%) 0.7035* C 4 s( 35.68%)p 1.80( 64.25%)d 0.00( 0.06%) 0.0000 0.5972 -0.0138 -0.0003 0.0439 -0.0329 -0.7995 -0.0176 0.0000 0.0000 -0.0054 0.0000 0.0000 -0.0193 -0.0157 ( 50.51%) 0.7107* C 5 s( 36.42%)p 1.74( 63.52%)d 0.00( 0.06%) 0.0000 0.6034 -0.0113 0.0001 -0.0698 -0.0300 0.7932 0.0136 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0187 -0.0162 27. (1.98049) BD ( 1) C 4- H 17 ( 63.27%) 0.7954* C 4 s( 29.26%)p 2.42( 70.67%)d 0.00( 0.07%) 0.0000 0.5407 0.0143 -0.0022 -0.7587 0.0140 0.3617 -0.0086 0.0000 0.0000 -0.0174 0.0000 0.0000 0.0134 -0.0153 ( 36.73%) 0.6061* H 17 s(100.00%) 1.0000 0.0042 28. (1.98176) BD ( 1) C 5- C 6 ( 49.77%) 0.7054* C 5 s( 33.96%)p 1.94( 65.97%)d 0.00( 0.07%) 0.0000 0.5827 -0.0044 0.0024 0.7175 -0.0012 -0.3798 -0.0250 0.0000 0.0000 -0.0168 0.0000 0.0000 0.0135 -0.0169 ( 50.23%) 0.7088* C 6 s( 37.96%)p 1.63( 61.99%)d 0.00( 0.05%) 0.0000 0.6160 0.0099 -0.0007 -0.7362 -0.0019 0.2791 -0.0069 0.0000 0.0000 -0.0129 0.0000 0.0000 0.0147 -0.0112 29. (1.63291) BD ( 2) C 5- C 6 ( 54.84%) 0.7405* C 5 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 -0.0087 0.0000 0.0204 0.0033 0.0000 0.0000 ( 45.16%) 0.6720* 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 -0.0127 0.0000 -0.0145 0.0162 0.0000 0.0000 30. (1.97970) BD ( 1) C 5- H 16 ( 62.22%) 0.7888* C 5 s( 29.54%)p 2.38( 70.39%)d 0.00( 0.07%) 0.0000 0.5433 0.0122 -0.0023 -0.6918 0.0015 -0.4744 0.0163 0.0000 0.0000 0.0203 0.0000 0.0000 0.0073 -0.0157 ( 37.78%) 0.6147* H 16 s(100.00%) 1.0000 0.0014 31. (1.97580) BD ( 1) C 6- C 7 ( 50.61%) 0.7114* C 6 s( 36.40%)p 1.75( 63.55%)d 0.00( 0.05%) 0.0000 0.6033 0.0021 -0.0011 0.6690 0.0083 0.4320 -0.0338 0.0000 0.0000 0.0170 0.0000 0.0000 0.0104 -0.0112 ( 49.39%) 0.7028* C 7 s( 34.04%)p 1.94( 65.89%)d 0.00( 0.07%) 0.0000 0.5834 -0.0071 0.0020 -0.6535 0.0036 -0.4804 -0.0306 0.0000 0.0000 0.0194 0.0000 0.0000 0.0081 -0.0169 32. (1.99210) BD ( 1) C 6- O 11 ( 32.47%) 0.5698* C 6 s( 25.44%)p 2.92( 74.37%)d 0.01( 0.19%) 0.0000 0.5038 -0.0237 0.0040 0.0968 0.0284 -0.8558 -0.0326 0.0000 0.0000 -0.0099 0.0000 0.0000 -0.0364 -0.0213 ( 67.53%) 0.8218* O 11 s( 33.30%)p 2.00( 66.55%)d 0.00( 0.15%) 0.0000 0.5771 -0.0021 0.0013 -0.1520 0.0043 0.8015 0.0047 0.0000 0.0000 -0.0225 0.0000 0.0000 -0.0221 -0.0215 33. (1.97779) BD ( 1) C 7- C 8 ( 49.96%) 0.7068* C 7 s( 36.35%)p 1.75( 63.59%)d 0.00( 0.06%) 0.0000 0.6028 -0.0123 0.0001 -0.0471 0.0318 0.7952 0.0189 0.0000 0.0000 -0.0065 0.0000 0.0000 -0.0181 -0.0157 ( 50.04%) 0.7074* C 8 s( 35.91%)p 1.78( 64.03%)d 0.00( 0.06%) 0.0000 0.5992 -0.0105 -0.0005 0.0785 0.0326 -0.7956 -0.0122 0.0000 0.0000 -0.0008 0.0000 0.0000 -0.0195 -0.0158 34. (1.70842) BD ( 2) C 7- C 8 ( 52.68%) 0.7258* 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 -0.0108 0.0000 -0.0140 0.0161 0.0000 0.0000 ( 47.32%) 0.6879* C 8 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 -0.0068 0.0000 -0.0070 -0.0210 0.0000 0.0000 35. (1.98031) BD ( 1) C 7- H 10 ( 62.60%) 0.7912* C 7 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 0.5434 0.0148 -0.0019 0.7542 -0.0105 -0.3671 0.0098 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0117 -0.0153 ( 37.40%) 0.6115* H 10 s(100.00%) 1.0000 0.0020 36. (1.98155) BD ( 1) C 8- H 9 ( 62.09%) 0.7880* C 8 s( 28.73%)p 2.48( 71.20%)d 0.00( 0.08%) 0.0000 0.5359 0.0119 -0.0018 0.6990 -0.0061 0.4724 -0.0141 0.0000 0.0000 0.0208 0.0000 0.0000 0.0089 -0.0157 ( 37.91%) 0.6157* H 9 s(100.00%) 1.0000 0.0013 37. (1.99282) BD ( 1) O 11- C 12 ( 68.30%) 0.8265* O 11 s( 28.09%)p 2.56( 71.78%)d 0.00( 0.13%) 0.0000 0.5299 -0.0075 0.0009 -0.6767 0.0098 -0.5093 -0.0186 0.0000 0.0000 0.0185 0.0000 0.0000 0.0231 -0.0216 ( 31.70%) 0.5630* C 12 s( 20.27%)p 3.92( 79.49%)d 0.01( 0.24%) 0.0000 0.4490 -0.0322 0.0008 0.6788 0.0526 0.5756 0.0043 0.0000 0.0000 0.0416 0.0000 0.0000 0.0058 -0.0251 38. (1.99112) BD ( 1) C 12- H 13 ( 61.72%) 0.7856* C 12 s( 26.21%)p 2.81( 73.69%)d 0.00( 0.10%) 0.0000 0.5120 -0.0061 0.0007 0.3329 -0.0028 -0.7911 0.0149 0.0000 0.0000 -0.0213 0.0000 0.0000 -0.0177 -0.0142 ( 38.28%) 0.6187* H 13 s(100.00%) 1.0000 0.0008 39. (1.99580) BD ( 1) C 12- H 14 ( 60.96%) 0.7808* C 12 s( 26.79%)p 2.73( 73.11%)d 0.00( 0.10%) 0.0000 0.5175 0.0106 -0.0005 -0.4600 -0.0005 0.1406 -0.0193 0.7067 0.0001 -0.0059 -0.0242 0.0065 0.0072 0.0161 ( 39.04%) 0.6248* H 14 s(100.00%) 1.0000 0.0044 40. (1.99580) BD ( 1) C 12- H 15 ( 60.96%) 0.7808* C 12 s( 26.79%)p 2.73( 73.11%)d 0.00( 0.10%) 0.0000 0.5175 0.0106 -0.0005 -0.4600 -0.0005 0.1406 -0.0193 -0.7067 -0.0001 -0.0059 0.0242 -0.0065 0.0072 0.0161 ( 39.04%) 0.6248* H 15 s(100.00%) 1.0000 0.0044 ---------------- non-Lewis ---------------------------------------------------- 41. (0.05296) BD*( 1) C 1- C 2 ( 48.56%) 0.6969* C 1 s( 27.24%)p 2.67( 72.70%)d 0.00( 0.07%) 0.0000 -0.5219 0.0038 0.0024 0.6803 0.0093 0.5138 -0.0064 0.0000 0.0000 -0.0226 0.0000 0.0000 -0.0047 0.0116 ( 51.44%) -0.7172* C 2 s( 34.04%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5833 -0.0155 -0.0002 -0.6427 0.0203 -0.4954 -0.0108 0.0000 0.0000 -0.0200 0.0000 0.0000 -0.0087 0.0092 42. (0.00447) BD*( 1) C 1- H 19 ( 36.96%) 0.6079* C 1 s( 24.92%)p 3.01( 75.01%)d 0.00( 0.07%) 0.0000 -0.4992 0.0014 -0.0006 0.2450 -0.0128 -0.8306 0.0034 0.0000 0.0000 0.0148 0.0000 0.0000 0.0179 0.0144 ( 63.04%) -0.7940* H 19 s(100.00%) -1.0000 -0.0013 43. (0.00619) BD*( 1) C 1- H 20 ( 37.81%) 0.6149* C 1 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.08%) 0.0000 -0.4889 -0.0012 -0.0008 -0.4878 -0.0065 0.1497 -0.0160 -0.7067 -0.0016 0.0057 -0.0211 0.0105 -0.0069 -0.0141 ( 62.19%) -0.7886* H 20 s(100.00%) -1.0000 -0.0007 44. (0.00619) BD*( 1) C 1- H 21 ( 37.81%) 0.6149* C 1 s( 23.91%)p 3.18( 76.01%)d 0.00( 0.08%) 0.0000 -0.4889 -0.0012 -0.0008 -0.4878 -0.0065 0.1497 -0.0160 0.7067 0.0016 0.0057 0.0211 -0.0105 -0.0069 -0.0141 ( 62.19%) -0.7886* H 21 s(100.00%) -1.0000 -0.0007 45. (0.06523) BD*( 1) C 2- C 3 ( 52.52%) 0.7247* C 2 s( 35.03%)p 1.85( 64.91%)d 0.00( 0.06%) 0.0000 0.5917 0.0141 -0.0027 0.0806 -0.0059 -0.8016 0.0086 0.0000 0.0000 -0.0068 0.0000 0.0000 -0.0215 -0.0097 ( 47.48%) -0.6890* C 3 s( 31.41%)p 2.18( 68.55%)d 0.00( 0.05%) 0.0000 0.5604 0.0067 0.0017 -0.0808 -0.0015 0.8239 -0.0141 0.0000 0.0000 -0.0039 0.0000 0.0000 -0.0179 -0.0126 46. (0.00953) BD*( 1) C 2- O 18 ( 65.94%) 0.8120* C 2 s( 30.78%)p 2.24( 69.05%)d 0.01( 0.16%) 0.0000 0.5530 -0.0442 0.0054 -0.7587 -0.0603 0.3317 0.0354 0.0000 0.0000 -0.0265 0.0000 0.0000 0.0258 -0.0164 ( 34.06%) -0.5836* O 18 s( 42.21%)p 1.36( 57.49%)d 0.01( 0.30%) 0.0000 0.6496 -0.0120 0.0007 0.6909 -0.0105 -0.3121 0.0022 0.0000 0.0000 -0.0372 0.0000 0.0000 0.0321 -0.0251 47. (0.14451) BD*( 2) C 2- O 18 ( 66.79%) 0.8173* C 2 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0290 0.0000 -0.0442 0.0177 0.0000 0.0000 ( 33.21%) -0.5763* O 18 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0123 0.0000 0.0478 -0.0216 0.0000 0.0000 48. (0.02013) BD*( 1) C 3- C 4 ( 49.05%) 0.7004* C 3 s( 34.04%)p 1.94( 65.91%)d 0.00( 0.05%) 0.0000 -0.5834 0.0052 0.0007 0.6673 0.0133 0.4622 -0.0056 0.0000 0.0000 -0.0163 0.0000 0.0000 -0.0051 0.0140 ( 50.95%) -0.7138* C 4 s( 35.00%)p 1.85( 64.93%)d 0.00( 0.07%) 0.0000 -0.5916 0.0047 -0.0031 -0.6489 0.0057 -0.4774 -0.0187 0.0000 0.0000 -0.0180 0.0000 0.0000 -0.0087 0.0159 49. (0.37206) BD*( 2) C 3- C 4 ( 44.23%) 0.6651* C 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 0.0022 0.0000 0.0076 0.0094 0.0000 0.0000 ( 55.77%) -0.7468* C 4 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 -0.9998 -0.0013 0.0000 -0.0217 -0.0022 0.0000 0.0000 50. (0.02167) BD*( 1) C 3- C 8 ( 49.36%) 0.7026* C 3 s( 34.52%)p 1.90( 65.43%)d 0.00( 0.05%) 0.0000 -0.5874 0.0083 0.0011 -0.7398 -0.0132 0.3268 -0.0095 0.0000 0.0000 0.0136 0.0000 0.0000 -0.0112 0.0139 ( 50.64%) -0.7116* C 8 s( 35.28%)p 1.83( 64.65%)d 0.00( 0.06%) 0.0000 -0.5940 0.0042 -0.0027 0.7098 -0.0025 -0.3772 -0.0195 0.0000 0.0000 0.0151 0.0000 0.0000 -0.0128 0.0158 51. (0.01210) BD*( 1) C 4- C 5 ( 50.51%) 0.7107* C 4 s( 35.68%)p 1.80( 64.25%)d 0.00( 0.06%) 0.0000 -0.5972 0.0138 0.0003 -0.0439 0.0329 0.7995 0.0176 0.0000 0.0000 0.0054 0.0000 0.0000 0.0193 0.0157 ( 49.49%) -0.7035* C 5 s( 36.42%)p 1.74( 63.52%)d 0.00( 0.06%) 0.0000 -0.6034 0.0113 -0.0001 0.0698 0.0300 -0.7932 -0.0136 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0187 0.0162 52. (0.01568) BD*( 1) C 4- H 17 ( 36.73%) 0.6061* C 4 s( 29.26%)p 2.42( 70.67%)d 0.00( 0.07%) 0.0000 -0.5407 -0.0143 0.0022 0.7587 -0.0140 -0.3617 0.0086 0.0000 0.0000 0.0174 0.0000 0.0000 -0.0134 0.0153 ( 63.27%) -0.7954* H 17 s(100.00%) -1.0000 -0.0042 53. (0.02831) BD*( 1) C 5- C 6 ( 50.23%) 0.7088* C 5 s( 33.96%)p 1.94( 65.97%)d 0.00( 0.07%) 0.0000 -0.5827 0.0044 -0.0024 -0.7175 0.0012 0.3798 0.0250 0.0000 0.0000 0.0168 0.0000 0.0000 -0.0135 0.0169 ( 49.77%) -0.7054* C 6 s( 37.96%)p 1.63( 61.99%)d 0.00( 0.05%) 0.0000 -0.6160 -0.0099 0.0007 0.7362 0.0019 -0.2791 0.0069 0.0000 0.0000 0.0129 0.0000 0.0000 -0.0147 0.0112 54. (0.39634) BD*( 2) C 5- C 6 ( 45.16%) 0.6720* C 5 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 0.0087 0.0000 -0.0204 -0.0033 0.0000 0.0000 ( 54.84%) -0.7405* 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 0.0127 0.0000 0.0145 -0.0162 0.0000 0.0000 55. (0.01306) BD*( 1) C 5- H 16 ( 37.78%) 0.6147* C 5 s( 29.54%)p 2.38( 70.39%)d 0.00( 0.07%) 0.0000 -0.5433 -0.0122 0.0023 0.6918 -0.0015 0.4744 -0.0163 0.0000 0.0000 -0.0203 0.0000 0.0000 -0.0073 0.0157 ( 62.22%) -0.7888* H 16 s(100.00%) -1.0000 -0.0014 56. (0.02190) BD*( 1) C 6- C 7 ( 49.39%) 0.7028* C 6 s( 36.40%)p 1.75( 63.55%)d 0.00( 0.05%) 0.0000 0.6033 0.0021 -0.0011 0.6690 0.0083 0.4320 -0.0338 0.0000 0.0000 0.0170 0.0000 0.0000 0.0104 -0.0112 ( 50.61%) -0.7114* C 7 s( 34.04%)p 1.94( 65.89%)d 0.00( 0.07%) 0.0000 0.5834 -0.0071 0.0020 -0.6535 0.0036 -0.4804 -0.0306 0.0000 0.0000 0.0194 0.0000 0.0000 0.0081 -0.0169 57. (0.02803) BD*( 1) C 6- O 11 ( 67.53%) 0.8218* C 6 s( 25.44%)p 2.92( 74.37%)d 0.01( 0.19%) 0.0000 0.5038 -0.0237 0.0040 0.0968 0.0284 -0.8558 -0.0326 0.0000 0.0000 -0.0099 0.0000 0.0000 -0.0364 -0.0213 ( 32.47%) -0.5698* O 11 s( 33.30%)p 2.00( 66.55%)d 0.00( 0.15%) 0.0000 0.5771 -0.0021 0.0013 -0.1520 0.0043 0.8015 0.0047 0.0000 0.0000 -0.0225 0.0000 0.0000 -0.0221 -0.0215 58. (0.01155) BD*( 1) C 7- C 8 ( 50.04%) 0.7074* C 7 s( 36.35%)p 1.75( 63.59%)d 0.00( 0.06%) 0.0000 0.6028 -0.0123 0.0001 -0.0471 0.0318 0.7952 0.0189 0.0000 0.0000 -0.0065 0.0000 0.0000 -0.0181 -0.0157 ( 49.96%) -0.7068* C 8 s( 35.91%)p 1.78( 64.03%)d 0.00( 0.06%) 0.0000 0.5992 -0.0105 -0.0005 0.0785 0.0326 -0.7956 -0.0122 0.0000 0.0000 -0.0008 0.0000 0.0000 -0.0195 -0.0158 59. (0.30324) BD*( 2) C 7- C 8 ( 47.32%) 0.6879* 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 0.0108 0.0000 0.0140 -0.0161 0.0000 0.0000 ( 52.68%) -0.7258* C 8 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 0.0068 0.0000 0.0070 0.0210 0.0000 0.0000 60. (0.01187) BD*( 1) C 7- H 10 ( 37.40%) 0.6115* C 7 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 -0.5434 -0.0148 0.0019 -0.7542 0.0105 0.3671 -0.0098 0.0000 0.0000 0.0175 0.0000 0.0000 -0.0117 0.0153 ( 62.60%) -0.7912* H 10 s(100.00%) -1.0000 -0.0020 61. (0.01269) BD*( 1) C 8- H 9 ( 37.91%) 0.6157* C 8 s( 28.73%)p 2.48( 71.20%)d 0.00( 0.08%) 0.0000 -0.5359 -0.0119 0.0018 -0.6990 0.0061 -0.4724 0.0141 0.0000 0.0000 -0.0208 0.0000 0.0000 -0.0089 0.0157 ( 62.09%) -0.7880* H 9 s(100.00%) -1.0000 -0.0013 62. (0.00794) BD*( 1) O 11- C 12 ( 31.70%) 0.5630* O 11 s( 28.09%)p 2.56( 71.78%)d 0.00( 0.13%) 0.0000 -0.5299 0.0075 -0.0009 0.6767 -0.0098 0.5093 0.0186 0.0000 0.0000 -0.0185 0.0000 0.0000 -0.0231 0.0216 ( 68.30%) -0.8265* C 12 s( 20.27%)p 3.92( 79.49%)d 0.01( 0.24%) 0.0000 -0.4490 0.0322 -0.0008 -0.6788 -0.0526 -0.5756 -0.0043 0.0000 0.0000 -0.0416 0.0000 0.0000 -0.0058 0.0251 63. (0.00741) BD*( 1) C 12- H 13 ( 38.28%) 0.6187* C 12 s( 26.21%)p 2.81( 73.69%)d 0.00( 0.10%) 0.0000 -0.5120 0.0061 -0.0007 -0.3329 0.0028 0.7911 -0.0149 0.0000 0.0000 0.0213 0.0000 0.0000 0.0177 0.0142 ( 61.72%) -0.7856* H 13 s(100.00%) -1.0000 -0.0008 64. (0.01888) BD*( 1) C 12- H 14 ( 39.04%) 0.6248* C 12 s( 26.79%)p 2.73( 73.11%)d 0.00( 0.10%) 0.0000 -0.5175 -0.0106 0.0005 0.4600 0.0005 -0.1406 0.0193 -0.7067 -0.0001 0.0059 0.0242 -0.0065 -0.0072 -0.0161 ( 60.96%) -0.7808* H 14 s(100.00%) -1.0000 -0.0044 65. (0.01888) BD*( 1) C 12- H 15 ( 39.04%) 0.6248* C 12 s( 26.79%)p 2.73( 73.11%)d 0.00( 0.10%) 0.0000 -0.5175 -0.0106 0.0005 0.4600 0.0005 -0.1406 0.0193 0.7067 0.0001 0.0059 -0.0242 0.0065 -0.0072 -0.0161 ( 60.96%) -0.7808* H 15 s(100.00%) -1.0000 -0.0044 66. (0.00175) RY ( 1) C 1 s( 0.13%)p99.99( 94.82%)d40.07( 5.06%) 0.0000 0.0083 -0.0236 0.0252 0.0061 0.6094 -0.0214 -0.7591 0.0000 0.0000 -0.0075 0.0000 0.0000 -0.2211 -0.0404 67. (0.00081) RY ( 2) C 1 s( 33.27%)p 1.66( 55.30%)d 0.34( 11.43%) 0.0000 -0.0118 0.5767 0.0045 -0.0078 0.5486 -0.0034 0.5020 0.0000 0.0000 0.1934 0.0000 0.0000 -0.2770 -0.0130 68. (0.00028) RY ( 3) C 1 s( 0.00%)p 1.00( 34.68%)d 1.88( 65.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.5886 0.0000 0.7621 0.2692 0.0000 0.0000 69. (0.00011) RY ( 4) C 1 s( 20.57%)p 1.91( 39.37%)d 1.95( 40.06%) 0.0000 0.0111 0.4317 -0.1388 0.0178 -0.5363 0.0054 -0.3251 0.0000 0.0000 0.4458 0.0000 0.0000 -0.4469 0.0460 70. (0.00002) RY ( 5) C 1 s( 0.00%)p 1.00( 24.10%)d 3.15( 75.90%) 71. (0.00001) RY ( 6) C 1 s( 15.24%)p 0.20( 3.08%)d 5.36( 81.69%) 72. (0.00001) RY ( 7) C 1 s( 63.45%)p 0.03( 1.73%)d 0.55( 34.82%) 73. (0.00000) RY ( 8) C 1 s( 54.83%)p 0.10( 5.26%)d 0.73( 39.91%) 74. (0.00000) RY ( 9) C 1 s( 0.00%)p 1.00( 41.33%)d 1.42( 58.67%) 75. (0.00000) RY (10) C 1 s( 12.55%)p 0.05( 0.61%)d 6.92( 86.84%) 76. (0.01636) RY ( 1) C 2 s( 13.44%)p 6.42( 86.29%)d 0.02( 0.26%) 0.0000 0.0544 0.3600 0.0430 -0.0487 0.8721 0.0315 -0.3147 0.0000 0.0000 -0.0431 0.0000 0.0000 0.0248 -0.0120 77. (0.00545) RY ( 2) C 2 s( 0.22%)p99.99( 57.38%)d99.99( 42.40%) 0.0000 0.0098 -0.0204 0.0414 0.0024 -0.2594 0.0175 -0.7115 0.0000 0.0000 -0.4428 0.0000 0.0000 -0.4767 0.0258 78. (0.00215) RY ( 3) C 2 s( 0.00%)p 1.00( 46.49%)d 1.15( 53.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0546 0.6796 0.0000 0.6687 -0.2966 0.0000 0.0000 79. (0.00180) RY ( 4) C 2 s( 4.17%)p 9.87( 41.13%)d13.12( 54.70%) 0.0000 0.0060 0.2012 0.0341 -0.0207 -0.2807 -0.0163 -0.5760 0.0000 0.0000 0.5462 0.0000 0.0000 0.4987 -0.0025 80. (0.00076) RY ( 5) C 2 s( 40.22%)p 0.15( 5.86%)d 1.34( 53.93%) 0.0000 -0.0016 0.6310 -0.0636 -0.0433 -0.1591 0.0214 0.1759 0.0000 0.0000 0.4226 0.0000 0.0000 -0.6006 -0.0030 81. (0.00075) RY ( 6) C 2 s( 0.00%)p 1.00( 25.57%)d 2.91( 74.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 0.5056 0.0000 -0.1355 0.8520 0.0000 0.0000 82. (0.00020) RY ( 7) C 2 s( 70.56%)p 0.03( 2.43%)d 0.38( 27.01%) 0.0000 0.0065 -0.4256 0.7242 -0.0005 0.1461 -0.0005 -0.0542 0.0000 0.0000 0.3994 0.0000 0.0000 -0.2966 -0.1505 83. (0.00008) RY ( 8) C 2 s( 67.23%)p 0.10( 6.95%)d 0.38( 25.83%) 84. (0.00004) RY ( 9) C 2 s( 0.00%)p 1.00( 28.17%)d 2.55( 71.83%) 85. (0.00000) RY (10) C 2 s( 4.31%)p 0.02( 0.10%)d22.18( 95.59%) 86. (0.00491) RY ( 1) C 3 s( 1.83%)p52.23( 95.46%)d 1.49( 2.71%) 0.0000 0.0000 0.1335 -0.0211 0.0169 -0.8840 -0.0110 -0.4157 0.0000 0.0000 -0.1258 0.0000 0.0000 -0.1064 -0.0010 87. (0.00475) RY ( 2) C 3 s( 2.48%)p36.88( 91.49%)d 2.43( 6.03%) 0.0000 0.0000 0.1574 0.0053 0.0023 -0.4091 0.0184 0.8644 0.0000 0.0000 -0.0234 0.0000 0.0000 0.2439 0.0157 88. (0.00074) RY ( 3) C 3 s( 80.11%)p 0.02( 1.76%)d 0.23( 18.13%) 0.0000 0.0047 0.8946 -0.0286 0.0100 0.1226 -0.0113 -0.0487 0.0000 0.0000 0.3929 0.0000 0.0000 -0.1618 0.0277 89. (0.00069) RY ( 4) C 3 s( 0.00%)p 1.00( 87.73%)d 0.14( 12.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.9366 0.0000 -0.3500 0.0154 0.0000 0.0000 90. (0.00059) RY ( 5) C 3 s( 0.00%)p 1.00( 12.19%)d 7.20( 87.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 0.3490 0.0000 0.9360 0.0445 0.0000 0.0000 91. (0.00026) RY ( 6) C 3 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 -0.0300 0.0000 -0.0364 0.9988 0.0000 0.0000 92. (0.00012) RY ( 7) C 3 s( 15.80%)p 0.25( 3.87%)d 5.08( 80.32%) 0.0000 0.0023 0.3826 -0.1077 -0.0214 0.1892 -0.0071 -0.0496 0.0000 0.0000 -0.8804 0.0000 0.0000 0.1617 0.0442 93. (0.00007) RY ( 8) C 3 s( 89.71%)p 0.01( 0.82%)d 0.11( 9.47%) 94. (0.00002) RY ( 9) C 3 s( 6.92%)p 0.97( 6.68%)d12.49( 86.40%) 95. (0.00000) RY (10) C 3 s( 3.20%)p 0.00( 0.01%)d30.27( 96.79%) 96. (0.00553) RY ( 1) C 4 s( 0.03%)p99.99( 95.42%)d99.99( 4.55%) 0.0000 -0.0072 0.0132 0.0094 -0.0278 -0.7121 0.0093 0.6680 0.0000 0.0000 0.1603 0.0000 0.0000 -0.1394 0.0199 97. (0.00355) RY ( 2) C 4 s( 0.11%)p99.99( 98.13%)d15.61( 1.76%) 0.0000 -0.0128 0.0184 0.0250 -0.0003 -0.6610 0.0324 -0.7370 0.0000 0.0000 0.1326 0.0000 0.0000 0.0038 0.0033 98. (0.00081) RY ( 3) C 4 s( 0.00%)p 1.00( 10.97%)d 8.12( 89.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 0.3310 0.0000 0.4322 0.8388 0.0000 0.0000 99. (0.00033) RY ( 4) C 4 s( 0.00%)p 1.00( 78.28%)d 0.28( 21.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0039 0.8847 0.0000 0.1669 -0.4352 0.0000 0.0000 100. (0.00029) RY ( 5) C 4 s( 89.42%)p 0.00( 0.34%)d 0.11( 10.24%) 0.0000 0.0062 0.9285 0.1790 0.0092 0.0465 -0.0220 0.0254 0.0000 0.0000 0.2079 0.0000 0.0000 0.2305 0.0782 101. (0.00010) RY ( 6) C 4 s( 10.02%)p 0.06( 0.56%)d 8.93( 89.42%) 102. (0.00004) RY ( 7) C 4 s( 89.78%)p 0.01( 0.62%)d 0.11( 9.60%) 103. (0.00003) RY ( 8) C 4 s( 6.52%)p 0.78( 5.06%)d13.57( 88.42%) 104. (0.00001) RY ( 9) C 4 s( 0.00%)p 1.00( 10.80%)d 8.26( 89.20%) 105. (0.00000) RY (10) C 4 s( 4.18%)p 0.00( 0.02%)d22.90( 95.80%) 106. (0.00355) RY ( 1) C 5 s( 0.12%)p99.99( 91.89%)d66.14( 7.98%) 0.0000 -0.0126 -0.0213 0.0244 -0.0216 -0.8329 -0.0160 -0.4739 0.0000 0.0000 -0.2790 0.0000 0.0000 -0.0340 0.0287 107. (0.00224) RY ( 2) C 5 s( 0.08%)p99.99( 98.85%)d13.97( 1.08%) 0.0000 0.0111 0.0248 0.0059 -0.0244 0.4824 0.0208 -0.8687 0.0000 0.0000 0.0463 0.0000 0.0000 -0.0926 0.0069 108. (0.00060) RY ( 3) C 5 s( 0.00%)p 1.00( 95.18%)d 0.05( 4.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0051 0.9756 0.0000 0.1407 0.1686 0.0000 0.0000 109. (0.00053) RY ( 4) C 5 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0085 -0.0584 0.0000 -0.5740 0.8167 0.0000 0.0000 110. (0.00026) RY ( 5) C 5 s( 89.31%)p 0.00( 0.15%)d 0.12( 10.54%) 0.0000 0.0025 0.9197 0.2174 0.0073 -0.0262 0.0193 -0.0197 0.0000 0.0000 0.0214 0.0000 0.0000 0.3232 0.0216 111. (0.00009) RY ( 6) C 5 s( 25.71%)p 0.05( 1.38%)d 2.84( 72.91%) 112. (0.00005) RY ( 7) C 5 s( 50.76%)p 0.03( 1.69%)d 0.94( 47.55%) 113. (0.00002) RY ( 8) C 5 s( 32.43%)p 0.19( 6.09%)d 1.90( 61.47%) 114. (0.00002) RY ( 9) C 5 s( 0.00%)p 1.00( 4.52%)d21.13( 95.48%) 115. (0.00000) RY (10) C 5 s( 1.66%)p 0.05( 0.08%)d59.18( 98.26%) 116. (0.00654) RY ( 1) C 6 s( 1.31%)p73.49( 96.09%)d 1.99( 2.60%) 0.0000 0.0409 0.0820 0.0683 0.0238 -0.6744 -0.0187 0.7108 0.0000 0.0000 -0.1272 0.0000 0.0000 -0.0978 -0.0157 117. (0.00409) RY ( 2) C 6 s( 0.02%)p99.99( 85.48%)d99.99( 14.50%) 0.0000 0.0090 -0.0082 -0.0072 0.0108 0.7107 0.0198 0.5909 0.0000 0.0000 -0.3394 0.0000 0.0000 -0.1683 -0.0385 118. (0.00200) RY ( 3) C 6 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0202 -0.0606 0.0000 -0.2639 0.9624 0.0000 0.0000 119. (0.00157) RY ( 4) C 6 s( 50.40%)p 0.02( 0.91%)d 0.97( 48.69%) 0.0000 0.0023 0.7080 0.0530 0.0168 0.0039 -0.0326 -0.0878 0.0000 0.0000 -0.4395 0.0000 0.0000 0.5338 0.0935 120. (0.00079) RY ( 5) C 6 s( 0.00%)p 1.00( 0.73%)d99.99( 99.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.0851 0.0000 0.9622 0.2587 0.0000 0.0000 121. (0.00041) RY ( 6) C 6 s( 0.00%)p 1.00( 98.91%)d 0.01( 1.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0123 0.9944 0.0000 0.0661 0.0810 0.0000 0.0000 122. (0.00022) RY ( 7) C 6 s( 29.38%)p 0.33( 9.59%)d 2.08( 61.04%) 0.0000 0.0165 0.4878 -0.2356 -0.0069 0.1630 -0.0239 0.2620 0.0000 0.0000 0.7628 0.0000 0.0000 0.0156 0.1682 123. (0.00012) RY ( 8) C 6 s( 53.81%)p 0.10( 5.25%)d 0.76( 40.94%) 0.0000 0.0073 -0.2862 0.6754 -0.0007 0.1091 -0.0169 0.2007 0.0000 0.0000 0.2830 0.0000 0.0000 0.5736 0.0183 124. (0.00005) RY ( 9) C 6 s( 58.32%)p 0.04( 2.38%)d 0.67( 39.30%) 125. (0.00000) RY (10) C 6 s( 6.96%)p 0.06( 0.40%)d13.31( 92.64%) 126. (0.00473) RY ( 1) C 7 s( 0.10%)p99.99( 94.47%)d55.06( 5.44%) 0.0000 -0.0113 0.0203 0.0212 0.0307 0.7422 -0.0050 -0.6267 0.0000 0.0000 0.1964 0.0000 0.0000 -0.1240 0.0207 127. (0.00299) RY ( 2) C 7 s( 0.10%)p99.99( 98.27%)d16.49( 1.63%) 0.0000 0.0085 0.0303 0.0010 0.0096 -0.6236 0.0360 -0.7697 0.0000 0.0000 -0.1233 0.0000 0.0000 -0.0328 -0.0054 128. (0.00066) RY ( 3) C 7 s( 0.00%)p 1.00( 96.94%)d 0.03( 3.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 0.9846 0.0000 -0.1621 0.0656 0.0000 0.0000 129. (0.00049) RY ( 4) C 7 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0072 0.0000 0.4118 0.9112 0.0000 0.0000 130. (0.00038) RY ( 5) C 7 s( 97.56%)p 0.00( 0.12%)d 0.02( 2.32%) 0.0000 0.0035 0.9784 0.1351 -0.0150 -0.0069 0.0147 0.0265 0.0000 0.0000 0.0801 0.0000 0.0000 0.1296 -0.0053 131. (0.00009) RY ( 6) C 7 s( 2.68%)p 0.60( 1.62%)d35.70( 95.70%) 132. (0.00005) RY ( 7) C 7 s( 96.79%)p 0.00( 0.01%)d 0.03( 3.20%) 133. (0.00003) RY ( 8) C 7 s( 0.00%)p 1.00( 3.09%)d31.34( 96.91%) 134. (0.00001) RY ( 9) C 7 s( 1.18%)p 4.54( 5.36%)d79.05( 93.45%) 135. (0.00000) RY (10) C 7 s( 1.65%)p 0.18( 0.30%)d59.37( 98.05%) 136. (0.00432) RY ( 1) C 8 s( 0.10%)p99.99( 92.81%)d70.80( 7.09%) 0.0000 -0.0126 0.0224 0.0185 0.0196 0.8578 0.0225 0.4374 0.0000 0.0000 -0.2505 0.0000 0.0000 -0.0869 0.0252 137. (0.00206) RY ( 2) C 8 s( 0.08%)p99.99( 97.92%)d24.19( 2.00%) 0.0000 -0.0110 0.0144 0.0223 -0.0189 0.4542 0.0183 -0.8787 0.0000 0.0000 -0.0239 0.0000 0.0000 0.1394 -0.0009 138. (0.00079) RY ( 3) C 8 s( 0.00%)p 1.00( 2.13%)d45.86( 97.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0145 0.1454 0.0000 -0.5436 0.8265 0.0000 0.0000 139. (0.00037) RY ( 4) C 8 s( 0.00%)p 1.00( 89.83%)d 0.11( 10.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.9478 0.0000 -0.1632 -0.2740 0.0000 0.0000 140. (0.00014) RY ( 5) C 8 s( 90.19%)p 0.01( 0.60%)d 0.10( 9.21%) 0.0000 0.0045 0.9232 0.2227 -0.0030 -0.0692 -0.0190 0.0285 0.0000 0.0000 -0.1729 0.0000 0.0000 0.2471 0.0334 141. (0.00010) RY ( 6) C 8 s( 14.51%)p 0.10( 1.41%)d 5.80( 84.08%) 0.0000 -0.0001 0.2303 0.3033 -0.0175 0.0721 0.0180 -0.0912 0.0000 0.0000 0.4178 0.0000 0.0000 -0.8152 0.0412 142. (0.00005) RY ( 7) C 8 s( 60.86%)p 0.05( 2.77%)d 0.60( 36.37%) 143. (0.00002) RY ( 8) C 8 s( 34.21%)p 0.11( 3.82%)d 1.81( 61.97%) 144. (0.00002) RY ( 9) C 8 s( 0.00%)p 1.00( 8.09%)d11.37( 91.91%) 145. (0.00000) RY (10) C 8 s( 0.13%)p 6.27( 0.79%)d99.99( 99.08%) 146. (0.00087) RY ( 1) H 9 s(100.00%) -0.0013 1.0000 147. (0.00119) RY ( 1) H 10 s(100.00%) -0.0020 1.0000 148. (0.00273) RY ( 1) O 11 s( 19.07%)p 3.82( 72.89%)d 0.42( 8.04%) 0.0000 0.0121 0.4357 0.0259 -0.0124 -0.7926 -0.0045 0.3170 0.0000 0.0000 -0.1735 0.0000 0.0000 0.2090 0.0814 149. (0.00225) RY ( 2) O 11 s( 0.00%)p 1.00( 97.62%)d 0.02( 2.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.9880 0.0000 -0.1347 0.0752 0.0000 0.0000 150. (0.00054) RY ( 3) O 11 s( 9.87%)p 7.22( 71.26%)d 1.91( 18.87%) 0.0000 0.0043 0.3142 0.0013 -0.0006 0.4860 0.0087 0.6902 0.0000 0.0000 0.2613 0.0000 0.0000 0.3456 0.0318 151. (0.00021) RY ( 4) O 11 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0053 -0.0240 0.0000 0.3473 0.9374 0.0000 0.0000 152. (0.00013) RY ( 5) O 11 s( 64.15%)p 0.51( 32.45%)d 0.05( 3.40%) 0.0000 -0.0056 0.7980 -0.0684 0.0062 0.1922 0.0084 -0.5362 0.0000 0.0000 0.0882 0.0000 0.0000 0.0233 -0.1602 153. (0.00006) RY ( 6) O 11 s( 38.56%)p 0.25( 9.47%)d 1.35( 51.96%) 154. (0.00002) RY ( 7) O 11 s( 46.41%)p 0.10( 4.45%)d 1.06( 49.15%) 155. (0.00001) RY ( 8) O 11 s( 0.00%)p 1.00( 2.43%)d40.18( 97.57%) 156. (0.00001) RY ( 9) O 11 s( 9.63%)p 0.85( 8.21%)d 8.53( 82.16%) 157. (0.00000) RY (10) O 11 s( 12.36%)p 0.13( 1.58%)d 6.96( 86.07%) 158. (0.00209) RY ( 1) C 12 s( 21.13%)p 2.51( 52.99%)d 1.23( 25.88%) 0.0000 0.0040 0.4581 0.0372 0.0538 -0.3564 0.0001 -0.6325 0.0000 0.0000 -0.0676 0.0000 0.0000 0.4957 0.0927 159. (0.00156) RY ( 2) C 12 s( 1.20%)p80.70( 97.02%)d 1.48( 1.78%) 0.0000 0.0240 0.0194 0.1052 0.0209 -0.8677 0.0410 0.4639 0.0000 0.0000 -0.1106 0.0000 0.0000 -0.0712 -0.0215 160. (0.00127) RY ( 3) C 12 s( 0.00%)p 1.00( 0.43%)d99.99( 99.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0246 0.0609 0.0000 0.8553 0.5140 0.0000 0.0000 161. (0.00031) RY ( 4) C 12 s( 8.72%)p 2.00( 17.48%)d 8.46( 73.79%) 0.0000 0.0015 0.2857 -0.0750 0.0163 -0.1348 0.0202 -0.3949 0.0000 0.0000 -0.0462 0.0000 0.0000 -0.8554 -0.0643 162. (0.00024) RY ( 5) C 12 s( 0.00%)p 1.00( 97.20%)d 0.03( 2.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0055 0.9859 0.0000 -0.1319 0.1028 0.0000 0.0000 163. (0.00003) RY ( 6) C 12 s( 13.52%)p 0.18( 2.38%)d 6.22( 84.10%) 164. (0.00001) RY ( 7) C 12 s( 47.70%)p 0.03( 1.45%)d 1.07( 50.85%) 165. (0.00000) RY ( 8) C 12 s( 59.23%)p 0.39( 23.10%)d 0.30( 17.67%) 166. (0.00000) RY ( 9) C 12 s( 0.00%)p 1.00( 2.49%)d39.17( 97.51%) 167. (0.00000) RY (10) C 12 s( 48.43%)p 0.12( 6.05%)d 0.94( 45.52%) 168. (0.00046) RY ( 1) H 13 s(100.00%) -0.0008 1.0000 169. (0.00172) RY ( 1) H 14 s(100.00%) -0.0044 1.0000 170. (0.00172) RY ( 1) H 15 s(100.00%) -0.0044 1.0000 171. (0.00083) RY ( 1) H 16 s(100.00%) -0.0014 1.0000 172. (0.00204) RY ( 1) H 17 s(100.00%) -0.0042 1.0000 173. (0.00246) RY ( 1) O 18 s( 0.04%)p99.99( 98.95%)d25.84( 1.01%) 0.0000 -0.0010 0.0181 0.0079 0.0019 -0.4209 0.0078 -0.9013 0.0000 0.0000 0.0670 0.0000 0.0000 0.0740 0.0117 174. (0.00041) RY ( 2) O 18 s( 0.00%)p 1.00( 95.53%)d 0.05( 4.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0208 0.9772 0.0000 -0.0982 0.1873 0.0000 0.0000 175. (0.00017) RY ( 3) O 18 s( 47.36%)p 0.76( 35.87%)d 0.35( 16.77%) 0.0000 0.0134 0.6728 0.1441 0.0309 0.5540 -0.0171 -0.2249 0.0000 0.0000 0.3563 0.0000 0.0000 -0.1154 0.1657 176. (0.00004) RY ( 4) O 18 s( 60.33%)p 0.19( 11.64%)d 0.46( 28.03%) 177. (0.00004) RY ( 5) O 18 s( 63.35%)p 0.40( 25.20%)d 0.18( 11.46%) 178. (0.00002) RY ( 6) O 18 s( 11.46%)p 1.61( 18.50%)d 6.11( 70.04%) 179. (0.00001) RY ( 7) O 18 s( 0.00%)p 1.00( 1.20%)d82.19( 98.80%) 180. (0.00000) RY ( 8) O 18 s( 0.00%)p 1.00( 3.55%)d27.20( 96.45%) 181. (0.00000) RY ( 9) O 18 s( 5.69%)p 0.07( 0.37%)d16.52( 93.94%) 182. (0.00000) RY (10) O 18 s( 11.81%)p 0.84( 9.97%)d 6.63( 78.22%) 183. (0.00164) RY ( 1) H 19 s(100.00%) -0.0013 1.0000 184. (0.00079) RY ( 1) H 20 s(100.00%) -0.0007 1.0000 185. (0.00079) RY ( 1) H 21 s(100.00%) -0.0007 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 =============================================================================== 12. LP ( 1) O 11 -- -- 90.0 337.6 -- -- -- -- 13. LP ( 2) O 11 -- -- 0.4 150.0 -- -- -- -- 14. LP ( 1) O 18 -- -- 90.0 153.9 -- -- -- -- 15. LP ( 2) O 18 -- -- 90.0 245.5 -- -- -- -- 16. BD ( 1) C 1- C 2 90.0 215.9 -- -- -- 90.0 37.6 1.7 20. BD ( 1) C 2- C 3 90.0 277.1 90.0 276.0 1.1 90.0 96.1 1.0 22. BD ( 2) C 2- O 18 90.0 156.2 1.9 157.8 88.1 0.6 335.6 89.4 23. BD ( 1) C 3- C 4 90.0 215.6 90.0 214.3 1.3 -- -- -- 24. BD ( 2) C 3- C 4 90.0 215.6 0.5 226.7 89.5 0.7 14.6 89.3 25. BD ( 1) C 3- C 8 90.0 333.8 90.0 336.1 2.2 90.0 152.6 1.2 26. BD ( 1) C 4- C 5 90.0 274.1 90.0 272.8 1.3 -- -- -- 28. BD ( 1) C 5- C 6 90.0 334.6 90.0 332.4 2.2 90.0 158.5 3.9 29. BD ( 2) C 5- C 6 90.0 334.6 0.7 0.8 89.4 179.1 133.1 89.2 31. BD ( 1) C 6- C 7 90.0 34.9 90.0 31.8 3.1 90.0 216.1 1.3 32. BD ( 1) C 6- O 11 90.0 279.2 90.0 277.4 1.8 90.0 100.6 1.3 33. BD ( 1) C 7- C 8 90.0 94.8 90.0 93.3 1.5 90.0 276.0 1.2 34. BD ( 2) C 7- C 8 90.0 94.8 179.3 123.8 89.4 179.2 261.9 89.2 37. BD ( 1) O 11- C 12 90.0 217.8 -- -- -- 90.0 39.2 1.5 39. BD ( 1) C 12- H 14 35.3 167.0 34.4 164.9 1.5 -- -- -- 40. BD ( 1) C 12- H 15 144.7 167.0 145.6 164.9 1.5 -- -- -- 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 12. LP ( 1) O 11 53. BD*( 1) C 5- C 6 7.11 1.04 0.077 12. LP ( 1) O 11 56. BD*( 1) C 6- C 7 0.98 1.04 0.029 12. LP ( 1) O 11 63. BD*( 1) C 12- H 13 2.00 0.94 0.039 12. LP ( 1) O 11 64. BD*( 1) C 12- H 14 1.12 0.91 0.029 12. LP ( 1) O 11 65. BD*( 1) C 12- H 15 1.12 0.91 0.029 12. LP ( 1) O 11 116. RY ( 1) C 6 2.12 1.47 0.050 12. LP ( 1) O 11 117. RY ( 2) C 6 0.60 1.73 0.029 12. LP ( 1) O 11 119. RY ( 4) C 6 0.70 2.34 0.036 12. LP ( 1) O 11 158. RY ( 1) C 12 1.55 1.60 0.045 13. LP ( 2) O 11 54. BD*( 2) C 5- C 6 36.41 0.34 0.099 13. LP ( 2) O 11 64. BD*( 1) C 12- H 14 5.68 0.74 0.058 13. LP ( 2) O 11 65. BD*( 1) C 12- H 15 5.68 0.74 0.058 13. LP ( 2) O 11 118. RY ( 3) C 6 2.24 2.30 0.064 13. LP ( 2) O 11 160. RY ( 3) C 12 1.36 2.32 0.050 14. LP ( 1) O 18 41. BD*( 1) C 1- C 2 1.08 0.93 0.028 14. LP ( 1) O 18 45. BD*( 1) C 2- C 3 1.65 0.99 0.036 14. LP ( 1) O 18 76. RY ( 1) C 2 11.20 1.36 0.110 15. LP ( 2) O 18 41. BD*( 1) C 1- C 2 20.68 0.64 0.102 15. LP ( 2) O 18 45. BD*( 1) C 2- C 3 19.66 0.70 0.105 15. LP ( 2) O 18 52. BD*( 1) C 4- H 17 0.52 0.74 0.017 15. LP ( 2) O 18 77. RY ( 2) C 2 2.08 1.78 0.054 15. LP ( 2) O 18 79. RY ( 4) C 2 2.10 2.08 0.059 16. BD ( 1) C 1- C 2 48. BD*( 1) C 3- C 4 2.04 1.13 0.043 16. BD ( 1) C 1- C 2 86. RY ( 1) C 3 1.73 1.72 0.049 16. BD ( 1) C 1- C 2 173. RY ( 1) O 18 0.98 1.73 0.037 17. BD ( 1) C 1- H 19 45. BD*( 1) C 2- C 3 3.47 0.93 0.051 17. BD ( 1) C 1- H 19 46. BD*( 1) C 2- O 18 1.08 1.08 0.030 18. BD ( 1) C 1- H 20 46. BD*( 1) C 2- O 18 1.40 1.08 0.035 18. BD ( 1) C 1- H 20 47. BD*( 2) C 2- O 18 4.77 0.51 0.044 19. BD ( 1) C 1- H 21 46. BD*( 1) C 2- O 18 1.40 1.08 0.035 19. BD ( 1) C 1- H 21 47. BD*( 2) C 2- O 18 4.77 0.51 0.044 20. BD ( 1) C 2- C 3 42. BD*( 1) C 1- H 19 0.79 1.03 0.025 20. BD ( 1) C 2- C 3 48. BD*( 1) C 3- C 4 1.30 1.14 0.034 20. BD ( 1) C 2- C 3 50. BD*( 1) C 3- C 8 1.36 1.14 0.035 20. BD ( 1) C 2- C 3 51. BD*( 1) C 4- C 5 1.97 1.16 0.043 20. BD ( 1) C 2- C 3 58. BD*( 1) C 7- C 8 1.63 1.16 0.039 20. BD ( 1) C 2- C 3 66. RY ( 1) C 1 0.78 1.42 0.030 20. BD ( 1) C 2- C 3 96. RY ( 1) C 4 1.59 1.81 0.048 20. BD ( 1) C 2- C 3 136. RY ( 1) C 8 0.97 1.85 0.038 20. BD ( 1) C 2- C 3 173. RY ( 1) O 18 0.96 1.75 0.037 21. BD ( 1) C 2- O 18 45. BD*( 1) C 2- C 3 0.58 1.34 0.025 21. BD ( 1) C 2- O 18 50. BD*( 1) C 3- C 8 1.04 1.46 0.035 21. BD ( 1) C 2- O 18 86. RY ( 1) C 3 0.70 2.06 0.034 22. BD ( 2) C 2- O 18 43. BD*( 1) C 1- H 20 1.53 0.80 0.031 22. BD ( 2) C 2- O 18 44. BD*( 1) C 1- H 21 1.53 0.80 0.031 22. BD ( 2) C 2- O 18 49. BD*( 2) C 3- C 4 4.57 0.40 0.038 23. BD ( 1) C 3- C 4 41. BD*( 1) C 1- C 2 1.61 0.97 0.035 23. BD ( 1) C 3- C 4 45. BD*( 1) C 2- C 3 1.55 1.03 0.036 23. BD ( 1) C 3- C 4 50. BD*( 1) C 3- C 8 2.41 1.15 0.047 23. BD ( 1) C 3- C 4 51. BD*( 1) C 4- C 5 1.59 1.17 0.039 23. BD ( 1) C 3- C 4 52. BD*( 1) C 4- H 17 1.11 1.07 0.031 23. BD ( 1) C 3- C 4 55. BD*( 1) C 5- H 16 1.90 1.05 0.040 23. BD ( 1) C 3- C 4 61. BD*( 1) C 8- H 9 2.01 1.05 0.041 23. BD ( 1) C 3- C 4 76. RY ( 1) C 2 1.27 1.40 0.038 23. BD ( 1) C 3- C 4 106. RY ( 1) C 5 1.17 1.86 0.042 23. BD ( 1) C 3- C 4 107. RY ( 2) C 5 0.72 1.42 0.029 24. BD ( 2) C 3- C 4 47. BD*( 2) C 2- O 18 22.50 0.27 0.070 24. BD ( 2) C 3- C 4 49. BD*( 2) C 3- C 4 0.99 0.28 0.015 24. BD ( 2) C 3- C 4 54. BD*( 2) C 5- C 6 17.35 0.26 0.060 24. BD ( 2) C 3- C 4 59. BD*( 2) C 7- C 8 23.85 0.27 0.072 24. BD ( 2) C 3- C 4 78. RY ( 3) C 2 0.54 1.65 0.027 24. BD ( 2) C 3- C 4 99. RY ( 4) C 4 0.52 1.10 0.021 24. BD ( 2) C 3- C 4 108. RY ( 3) C 5 1.58 0.90 0.034 24. BD ( 2) C 3- C 4 138. RY ( 3) C 8 0.70 2.15 0.035 24. BD ( 2) C 3- C 4 139. RY ( 4) C 8 1.20 0.96 0.030 25. BD ( 1) C 3- C 8 45. BD*( 1) C 2- C 3 1.35 1.04 0.033 25. BD ( 1) C 3- C 8 46. BD*( 1) C 2- O 18 1.29 1.19 0.035 25. BD ( 1) C 3- C 8 48. BD*( 1) C 3- C 4 2.43 1.16 0.047 25. BD ( 1) C 3- C 8 52. BD*( 1) C 4- H 17 1.69 1.08 0.038 25. BD ( 1) C 3- C 8 58. BD*( 1) C 7- C 8 1.81 1.18 0.041 25. BD ( 1) C 3- C 8 60. BD*( 1) C 7- H 10 1.92 1.06 0.040 25. BD ( 1) C 3- C 8 61. BD*( 1) C 8- H 9 1.10 1.06 0.030 25. BD ( 1) C 3- C 8 96. RY ( 1) C 4 0.79 1.83 0.034 25. BD ( 1) C 3- C 8 126. RY ( 1) C 7 0.65 1.83 0.031 25. BD ( 1) C 3- C 8 127. RY ( 2) C 7 1.55 1.35 0.041 26. BD ( 1) C 4- C 5 45. BD*( 1) C 2- C 3 2.35 1.04 0.044 26. BD ( 1) C 4- C 5 48. BD*( 1) C 3- C 4 1.84 1.17 0.041 26. BD ( 1) C 4- C 5 52. BD*( 1) C 4- H 17 1.07 1.08 0.030 26. BD ( 1) C 4- C 5 53. BD*( 1) C 5- C 6 1.96 1.14 0.042 26. BD ( 1) C 4- C 5 55. BD*( 1) C 5- H 16 1.31 1.06 0.033 26. BD ( 1) C 4- C 5 57. BD*( 1) C 6- O 11 4.00 0.96 0.055 26. BD ( 1) C 4- C 5 87. RY ( 2) C 3 2.03 1.96 0.056 26. BD ( 1) C 4- C 5 117. RY ( 2) C 6 1.64 1.83 0.049 27. BD ( 1) C 4- H 17 48. BD*( 1) C 3- C 4 0.60 1.06 0.022 27. BD ( 1) C 4- H 17 50. BD*( 1) C 3- C 8 3.71 1.05 0.056 27. BD ( 1) C 4- H 17 51. BD*( 1) C 4- C 5 0.53 1.07 0.021 27. BD ( 1) C 4- H 17 53. BD*( 1) C 5- C 6 3.44 1.03 0.053 27. BD ( 1) C 4- H 17 87. RY ( 2) C 3 1.15 1.85 0.041 27. BD ( 1) C 4- H 17 106. RY ( 1) C 5 0.89 1.76 0.035 28. BD ( 1) C 5- C 6 51. BD*( 1) C 4- C 5 1.73 1.20 0.041 28. BD ( 1) C 5- C 6 52. BD*( 1) C 4- H 17 1.71 1.10 0.039 28. BD ( 1) C 5- C 6 55. BD*( 1) C 5- H 16 1.06 1.08 0.030 28. BD ( 1) C 5- C 6 56. BD*( 1) C 6- C 7 2.24 1.16 0.046 28. BD ( 1) C 5- C 6 60. BD*( 1) C 7- H 10 1.56 1.08 0.037 28. BD ( 1) C 5- C 6 96. RY ( 1) C 4 0.56 1.86 0.029 28. BD ( 1) C 5- C 6 97. RY ( 2) C 4 1.75 1.42 0.044 28. BD ( 1) C 5- C 6 126. RY ( 1) C 7 0.97 1.85 0.038 29. BD ( 2) C 5- C 6 49. BD*( 2) C 3- C 4 24.84 0.30 0.077 29. BD ( 2) C 5- C 6 54. BD*( 2) C 5- C 6 1.05 0.28 0.015 29. BD ( 2) C 5- C 6 59. BD*( 2) C 7- C 8 15.86 0.29 0.061 29. BD ( 2) C 5- C 6 99. RY ( 4) C 4 2.18 1.12 0.044 29. BD ( 2) C 5- C 6 128. RY ( 3) C 7 1.56 0.90 0.033 29. BD ( 2) C 5- C 6 149. RY ( 2) O 11 0.84 1.31 0.030 30. BD ( 1) C 5- H 16 48. BD*( 1) C 3- C 4 3.17 1.07 0.052 30. BD ( 1) C 5- H 16 51. BD*( 1) C 4- C 5 0.68 1.09 0.024 30. BD ( 1) C 5- H 16 56. BD*( 1) C 6- C 7 3.26 1.05 0.052 30. BD ( 1) C 5- H 16 57. BD*( 1) C 6- O 11 0.86 0.87 0.024 30. BD ( 1) C 5- H 16 96. RY ( 1) C 4 0.87 1.74 0.035 30. BD ( 1) C 5- H 16 116. RY ( 1) C 6 0.51 1.48 0.024 31. BD ( 1) C 6- C 7 53. BD*( 1) C 5- C 6 2.09 1.15 0.044 31. BD ( 1) C 6- C 7 55. BD*( 1) C 5- H 16 1.88 1.07 0.040 31. BD ( 1) C 6- C 7 58. BD*( 1) C 7- C 8 1.50 1.20 0.038 31. BD ( 1) C 6- C 7 60. BD*( 1) C 7- H 10 1.00 1.08 0.029 31. BD ( 1) C 6- C 7 61. BD*( 1) C 8- H 9 1.89 1.07 0.040 31. BD ( 1) C 6- C 7 62. BD*( 1) O 11- C 12 2.50 0.88 0.042 31. BD ( 1) C 6- C 7 106. RY ( 1) C 5 0.55 1.88 0.029 31. BD ( 1) C 6- C 7 107. RY ( 2) C 5 0.58 1.44 0.026 31. BD ( 1) C 6- C 7 136. RY ( 1) C 8 1.32 1.89 0.045 31. BD ( 1) C 6- C 7 137. RY ( 2) C 8 0.67 1.44 0.028 31. BD ( 1) C 6- C 7 148. RY ( 1) O 11 0.77 1.73 0.033 32. BD ( 1) C 6- O 11 51. BD*( 1) C 4- C 5 0.84 1.40 0.031 32. BD ( 1) C 6- O 11 58. BD*( 1) C 7- C 8 1.12 1.40 0.035 32. BD ( 1) C 6- O 11 63. BD*( 1) C 12- H 13 0.62 1.25 0.025 32. BD ( 1) C 6- O 11 126. RY ( 1) C 7 0.65 2.04 0.033 32. BD ( 1) C 6- O 11 159. RY ( 2) C 12 1.09 1.55 0.037 33. BD ( 1) C 7- C 8 45. BD*( 1) C 2- C 3 2.70 1.05 0.047 33. BD ( 1) C 7- C 8 50. BD*( 1) C 3- C 8 2.04 1.16 0.043 33. BD ( 1) C 7- C 8 56. BD*( 1) C 6- C 7 1.57 1.15 0.038 33. BD ( 1) C 7- C 8 57. BD*( 1) C 6- O 11 2.94 0.97 0.048 33. BD ( 1) C 7- C 8 60. BD*( 1) C 7- H 10 1.32 1.07 0.033 33. BD ( 1) C 7- C 8 61. BD*( 1) C 8- H 9 1.09 1.06 0.030 33. BD ( 1) C 7- C 8 86. RY ( 1) C 3 1.70 1.76 0.049 33. BD ( 1) C 7- C 8 87. RY ( 2) C 3 0.59 1.97 0.030 33. BD ( 1) C 7- C 8 116. RY ( 1) C 6 1.75 1.57 0.047 34. BD ( 2) C 7- C 8 49. BD*( 2) C 3- C 4 16.22 0.29 0.061 34. BD ( 2) C 7- C 8 54. BD*( 2) C 5- C 6 23.50 0.28 0.072 34. BD ( 2) C 7- C 8 90. RY ( 5) C 3 0.70 2.04 0.034 34. BD ( 2) C 7- C 8 120. RY ( 5) C 6 0.62 2.16 0.033 34. BD ( 2) C 7- C 8 121. RY ( 6) C 6 0.94 0.91 0.026 35. BD ( 1) C 7- H 10 50. BD*( 1) C 3- C 8 3.28 1.06 0.053 35. BD ( 1) C 7- H 10 53. BD*( 1) C 5- C 6 3.56 1.04 0.054 35. BD ( 1) C 7- H 10 57. BD*( 1) C 6- O 11 1.40 0.86 0.031 35. BD ( 1) C 7- H 10 58. BD*( 1) C 7- C 8 0.67 1.08 0.024 35. BD ( 1) C 7- H 10 136. RY ( 1) C 8 0.93 1.77 0.036 36. BD ( 1) C 8- H 9 48. BD*( 1) C 3- C 4 3.33 1.07 0.053 36. BD ( 1) C 8- H 9 50. BD*( 1) C 3- C 8 0.53 1.06 0.021 36. BD ( 1) C 8- H 9 56. BD*( 1) C 6- C 7 3.37 1.05 0.053 36. BD ( 1) C 8- H 9 58. BD*( 1) C 7- C 8 0.55 1.09 0.022 36. BD ( 1) C 8- H 9 87. RY ( 2) C 3 0.94 1.87 0.037 36. BD ( 1) C 8- H 9 126. RY ( 1) C 7 0.87 1.73 0.035 37. BD ( 1) O 11- C 12 56. BD*( 1) C 6- C 7 2.57 1.29 0.051 37. BD ( 1) O 11- C 12 116. RY ( 1) C 6 0.81 1.72 0.033 37. BD ( 1) O 11- C 12 117. RY ( 2) C 6 1.43 1.98 0.048 38. BD ( 1) C 12- H 13 57. BD*( 1) C 6- O 11 2.83 0.88 0.045 38. BD ( 1) C 12- H 13 148. RY ( 1) O 11 0.74 1.64 0.031 39. BD ( 1) C 12- H 14 149. RY ( 2) O 11 0.67 1.56 0.029 40. BD ( 1) C 12- H 15 149. RY ( 2) O 11 0.67 1.56 0.029 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C9H10O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.18419 2. CR ( 1) C 2 2.00000 -10.26815 3. CR ( 1) C 3 2.00000 -10.19194 4. CR ( 1) C 4 2.00000 -10.19728 5. CR ( 1) C 5 2.00000 -10.19619 6. CR ( 1) C 6 2.00000 -10.26110 7. CR ( 1) C 7 2.00000 -10.19349 8. CR ( 1) C 8 2.00000 -10.20284 9. CR ( 1) O 11 2.00000 -19.19041 10. CR ( 1) C 12 1.99999 -10.25005 11. CR ( 1) O 18 2.00000 -19.12531 12. LP ( 1) O 11 1.96410 -0.48452 53(v),116(v),63(v),158(v) 64(v),65(v),56(v),119(v) 117(v) 13. LP ( 2) O 11 1.82867 -0.31531 54(v),64(v),65(v),118(v) 160(v) 14. LP ( 1) O 18 1.97819 -0.53422 76(v),45(v),41(v) 15. LP ( 2) O 18 1.89045 -0.24406 41(v),45(v),79(v),77(v) 52(r) 16. BD ( 1) C 1- C 2 1.99098 -0.54800 48(v),86(v),173(v) 17. BD ( 1) C 1- H 19 1.98945 -0.46990 45(v),46(v) 18. BD ( 1) C 1- H 20 1.97646 -0.47756 47(v),46(v) 19. BD ( 1) C 1- H 21 1.97646 -0.47756 47(v),46(v) 20. BD ( 1) C 2- C 3 1.98151 -0.56496 51(v),58(v),96(v),50(g) 48(g),136(v),173(v),42(v) 66(v) 21. BD ( 1) C 2- O 18 1.99597 -0.88478 50(v),86(v),45(g) 22. BD ( 2) C 2- O 18 1.97361 -0.35691 49(v),43(v),44(v) 23. BD ( 1) C 3- C 4 1.97510 -0.57875 50(g),61(v),55(v),41(v) 51(g),45(g),76(v),106(v) 52(g),107(v) 24. BD ( 2) C 3- C 4 1.62785 -0.24030 59(v),47(v),54(v),108(v) 139(v),49(g),138(v),78(v) 99(g) 25. BD ( 1) C 3- C 8 1.97702 -0.58358 48(g),60(v),58(g),52(v) 127(v),45(g),46(v),61(g) 96(v),126(v) 26. BD ( 1) C 4- C 5 1.97652 -0.58964 57(v),45(v),87(v),53(g) 48(g),117(v),55(g),52(g) 27. BD ( 1) C 4- H 17 1.98049 -0.47785 50(v),53(v),87(v),106(v) 48(g),51(g) 28. BD ( 1) C 5- C 6 1.98176 -0.60826 56(g),97(v),51(g),52(v) 60(v),55(g),126(v),96(v) 29. BD ( 2) C 5- C 6 1.63291 -0.25756 49(v),59(v),99(v),128(v) 54(g),149(v) 30. BD ( 1) C 5- H 16 1.97970 -0.49508 56(v),48(v),96(v),57(v) 51(g),116(v) 31. BD ( 1) C 6- C 7 1.97580 -0.60058 62(v),53(g),61(v),55(v) 58(g),136(v),60(g),148(v) 137(v),107(v),106(v) 32. BD ( 1) C 6- O 11 1.99210 -0.80117 58(v),159(v),51(v),126(v) 63(v) 33. BD ( 1) C 7- C 8 1.97779 -0.59288 57(v),45(v),50(g),116(v) 86(v),56(g),60(g),61(g) 87(v) 34. BD ( 2) C 7- C 8 1.70842 -0.25303 54(v),49(v),121(v),90(v) 120(v) 35. BD ( 1) C 7- H 10 1.98031 -0.48696 53(v),50(v),57(v),136(v) 58(g) 36. BD ( 1) C 8- H 9 1.98155 -0.49217 56(v),48(v),87(v),126(v) 58(g),50(g) 37. BD ( 1) O 11- C 12 1.99282 -0.73548 56(v),117(v),116(v) 38. BD ( 1) C 12- H 13 1.99112 -0.50719 57(v),148(v) 39. BD ( 1) C 12- H 14 1.99580 -0.51022 149(v) 40. BD ( 1) C 12- H 15 1.99580 -0.51022 149(v) ------ non-Lewis ---------------------------------- 41. BD*( 1) C 1- C 2 0.05296 0.39342 42. BD*( 1) C 1- H 19 0.00447 0.46668 43. BD*( 1) C 1- H 20 0.00619 0.43864 44. BD*( 1) C 1- H 21 0.00619 0.43864 45. BD*( 1) C 2- C 3 0.06523 0.45523 46. BD*( 1) C 2- O 18 0.00953 0.60604 47. BD*( 2) C 2- O 18 0.14451 0.03022 48. BD*( 1) C 3- C 4 0.02013 0.57897 49. BD*( 2) C 3- C 4 0.37206 0.03822 50. BD*( 1) C 3- C 8 0.02167 0.57154 51. BD*( 1) C 4- C 5 0.01210 0.59524 52. BD*( 1) C 4- H 17 0.01568 0.49182 53. BD*( 1) C 5- C 6 0.02831 0.55285 54. BD*( 2) C 5- C 6 0.39634 0.02245 55. BD*( 1) C 5- H 16 0.01306 0.47035 56. BD*( 1) C 6- C 7 0.02190 0.55547 57. BD*( 1) C 6- O 11 0.02803 0.37456 58. BD*( 1) C 7- C 8 0.01155 0.59631 59. BD*( 2) C 7- C 8 0.30324 0.03397 60. BD*( 1) C 7- H 10 0.01187 0.47519 61. BD*( 1) C 8- H 9 0.01269 0.47146 62. BD*( 1) O 11- C 12 0.00794 0.28051 63. BD*( 1) C 12- H 13 0.00741 0.45078 64. BD*( 1) C 12- H 14 0.01888 0.42423 65. BD*( 1) C 12- H 15 0.01888 0.42423 66. RY ( 1) C 1 0.00175 0.85100 67. RY ( 2) C 1 0.00081 1.01595 68. RY ( 3) C 1 0.00028 1.58888 69. RY ( 4) C 1 0.00011 1.34886 70. RY ( 5) C 1 0.00002 1.60310 71. RY ( 6) C 1 0.00001 2.23057 72. RY ( 7) C 1 0.00001 3.12700 73. RY ( 8) C 1 0.00000 2.21772 74. RY ( 9) C 1 0.00000 1.35485 75. RY (10) C 1 0.00000 2.40708 76. RY ( 1) C 2 0.01636 0.82199 77. RY ( 2) C 2 0.00545 1.53852 78. RY ( 3) C 2 0.00215 1.41367 79. RY ( 4) C 2 0.00180 1.83806 80. RY ( 5) C 2 0.00076 1.89289 81. RY ( 6) C 2 0.00075 1.62025 82. RY ( 7) C 2 0.00020 2.22999 83. RY ( 8) C 2 0.00008 3.35233 84. RY ( 9) C 2 0.00004 1.59047 85. RY (10) C 2 0.00000 2.27397 86. RY ( 1) C 3 0.00491 1.17044 87. RY ( 2) C 3 0.00475 1.37339 88. RY ( 3) C 3 0.00074 1.34752 89. RY ( 4) C 3 0.00069 0.85658 90. RY ( 5) C 3 0.00059 1.79097 91. RY ( 6) C 3 0.00026 1.90073 92. RY ( 7) C 3 0.00012 2.24814 93. RY ( 8) C 3 0.00007 4.04331 94. RY ( 9) C 3 0.00002 2.42647 95. RY (10) C 3 0.00000 2.34538 96. RY ( 1) C 4 0.00553 1.24728 97. RY ( 2) C 4 0.00355 0.81121 98. RY ( 3) C 4 0.00081 1.80055 99. RY ( 4) C 4 0.00033 0.86251 100. RY ( 5) C 4 0.00029 1.16333 101. RY ( 6) C 4 0.00010 2.28239 102. RY ( 7) C 4 0.00004 4.00903 103. RY ( 8) C 4 0.00003 2.43604 104. RY ( 9) C 4 0.00001 1.71047 105. RY (10) C 4 0.00000 2.35223 106. RY ( 1) C 5 0.00355 1.28074 107. RY ( 2) C 5 0.00224 0.83759 108. RY ( 3) C 5 0.00060 0.66197 109. RY ( 4) C 5 0.00053 1.92942 110. RY ( 5) C 5 0.00026 1.20393 111. RY ( 6) C 5 0.00009 2.65131 112. RY ( 7) C 5 0.00005 3.19675 113. RY ( 8) C 5 0.00002 2.79154 114. RY ( 9) C 5 0.00002 1.76566 115. RY (10) C 5 0.00000 2.34127 116. RY ( 1) C 6 0.00654 0.98109 117. RY ( 2) C 6 0.00409 1.24251 118. RY ( 3) C 6 0.00200 1.98223 119. RY ( 4) C 6 0.00157 1.85475 120. RY ( 5) C 6 0.00079 1.90755 121. RY ( 6) C 6 0.00041 0.65802 122. RY ( 7) C 6 0.00022 1.94420 123. RY ( 8) C 6 0.00012 2.65149 124. RY ( 9) C 6 0.00005 3.36268 125. RY (10) C 6 0.00000 2.35960 126. RY ( 1) C 7 0.00473 1.24255 127. RY ( 2) C 7 0.00299 0.76694 128. RY ( 3) C 7 0.00066 0.63880 129. RY ( 4) C 7 0.00049 1.93989 130. RY ( 5) C 7 0.00038 1.12624 131. RY ( 6) C 7 0.00009 2.31859 132. RY ( 7) C 7 0.00005 4.17535 133. RY ( 8) C 7 0.00003 1.78019 134. RY ( 9) C 7 0.00001 2.19397 135. RY (10) C 7 0.00000 2.36351 136. RY ( 1) C 8 0.00432 1.28469 137. RY ( 2) C 8 0.00206 0.84302 138. RY ( 3) C 8 0.00079 1.91421 139. RY ( 4) C 8 0.00037 0.71535 140. RY ( 5) C 8 0.00014 1.18190 141. RY ( 6) C 8 0.00010 2.33575 142. RY ( 7) C 8 0.00005 3.38715 143. RY ( 8) C 8 0.00002 2.89934 144. RY ( 9) C 8 0.00002 1.73263 145. RY (10) C 8 0.00000 2.36596 146. RY ( 1) H 9 0.00087 0.63497 147. RY ( 1) H 10 0.00119 0.58135 148. RY ( 1) O 11 0.00273 1.13153 149. RY ( 2) O 11 0.00225 1.04894 150. RY ( 3) O 11 0.00054 1.89364 151. RY ( 4) O 11 0.00021 1.95729 152. RY ( 5) O 11 0.00013 2.26723 153. RY ( 6) O 11 0.00006 2.58141 154. RY ( 7) O 11 0.00002 2.97078 155. RY ( 8) O 11 0.00001 1.86467 156. RY ( 9) O 11 0.00001 2.40837 157. RY (10) O 11 0.00000 2.18763 158. RY ( 1) C 12 0.00209 1.11822 159. RY ( 2) C 12 0.00156 0.75252 160. RY ( 3) C 12 0.00127 2.00386 161. RY ( 4) C 12 0.00031 1.74771 162. RY ( 5) C 12 0.00024 0.58496 163. RY ( 6) C 12 0.00003 2.02390 164. RY ( 7) C 12 0.00001 3.06052 165. RY ( 8) C 12 0.00000 1.27092 166. RY ( 9) C 12 0.00000 1.90867 167. RY (10) C 12 0.00000 2.88816 168. RY ( 1) H 13 0.00046 0.59500 169. RY ( 1) H 14 0.00172 0.64836 170. RY ( 1) H 15 0.00172 0.64836 171. RY ( 1) H 16 0.00083 0.63382 172. RY ( 1) H 17 0.00204 0.60989 173. RY ( 1) O 18 0.00246 1.18427 174. RY ( 2) O 18 0.00041 1.04162 175. RY ( 3) O 18 0.00017 1.92458 176. RY ( 4) O 18 0.00004 2.53598 177. RY ( 5) O 18 0.00004 2.02180 178. RY ( 6) O 18 0.00002 1.99050 179. RY ( 7) O 18 0.00001 1.82490 180. RY ( 8) O 18 0.00000 2.01415 181. RY ( 9) O 18 0.00000 2.19666 182. RY (10) O 18 0.00000 2.89496 183. RY ( 1) H 19 0.00164 0.65304 184. RY ( 1) H 20 0.00079 0.67592 185. RY ( 1) H 21 0.00079 0.67592 ------------------------------- Total Lewis 78.26866 ( 97.8358%) Valence non-Lewis 1.61083 ( 2.0135%) Rydberg non-Lewis 0.12051 ( 0.1506%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 11 2 18 2 END BOND S 1 2 S 1 19 S 1 20 S 1 21 S 2 3 D 2 18 D 3 4 S 3 8 S 4 5 S 4 17 D 5 6 S 5 16 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 12 13 S 12 14 S 12 15 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3773937 words of 99884659 available 95 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 29 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.4 above minimum (rhomin=1.73134) Initial loops searched 104 bonding pattern(s); 3 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 1.10 kcal/mol for reference 3 Reference 1: rho*=1.77664, f(w)=0.96783 converged after 131 iterations Reference 2: rho*=1.73134, f(w)=0.96664 converged after 143 iterations Reference 3: rho*=2.09021, f(w)=0.85784 converged after 121 iterations low weight, neglected in multi-reference treatment Multi-ref( 2): D(W)=0.03511, F(W)=0.25522 converged after 207 iterations 1 reference structure has low weight (<35.0% of 14.0%); discarded Delocalization list threshold set to 1.10 kcal/mol for reference 4 Reference 4: rho*=2.23126, f(w)=0.86975 converged after 113 iterations low weight, neglected in multi-reference treatment 1 reference structure has low weight (<35.0% of 14.0%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.49239 1.77664 0.06954 0.96783 0.98055 0.98055 2 0.50761 1.73134 0.06696 0.96664 0.97989 0.97989 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. C 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 1 5. C 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 1 0 6. C 0 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 8. C 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. O 0 0 0 0 0 1 0 0 0 0 2 1 0 0 0 0 0 12. C 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 0 0 13. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 16. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 17. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 18. O 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 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 Atom 18 19 20 21 ---- --- --- --- --- 1. C 0 1 1 1 2. C 2 0 0 0 3. C 0 0 0 0 4. C 0 0 0 0 5. C 0 0 0 0 6. C 0 0 0 0 7. C 0 0 0 0 8. C 0 0 0 0 9. H 0 0 0 0 10. H 0 0 0 0 11. O 0 0 0 0 12. C 0 0 0 0 13. H 0 0 0 0 14. H 0 0 0 0 15. H 0 0 0 0 16. H 0 0 0 0 17. H 0 0 0 0 18. O 2 0 0 0 19. H 0 0 0 0 20. H 0 0 0 0 21. H 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 24.37 2* 23.19 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8) 3 5.87 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 4 3.99 ( C 5- C 6), C 6- O 11, C 5, ( O 11) 5 3.76 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- O 11, ( C 7- C 8), C 7, ( O 11) 6 3.02 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 7 2.86 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 4 8 2.71 C 2- C 3, ( C 2- O 18), ( C 3- C 4), O 18 9 2.67 C 2- C 3, ( C 2- O 18), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 18 10 (2) 1.73 ( C 2- C 3), C 2- O 18, C 3, ( O 18) 11 1.69 ( C 3- C 4), C 3- C 8, ( C 7- C 8), C 7 12 (2) 1.68 ( C 2- C 3), C 2- O 18, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3, ( O 18) 13 1.59 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 14 (2) 1.44 ( C 1- C 2), C 2- O 18, C 1, ( O 18) 15 (2) 1.40 ( C 1- C 2), C 2- O 18, ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 1, ( O 18) 16 0.55 C 1- C 2, ( C 1- H 20), ( C 2- O 18), O 18 17 0.55 C 1- C 2, ( C 1- H 21), ( C 2- O 18), O 18 18 0.53 C 1- C 2, ( C 1- H 20), ( C 2- O 18), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 18 19 0.53 C 1- C 2, ( C 1- H 21), ( C 2- O 18), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 18 20 (2) 0.53 O 11- C 12, ( C 12- H 14), ( O 11), H 14 21 (2) 0.53 O 11- C 12, ( C 12- H 15), ( O 11), H 15 22 (2) 0.51 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 11- C 12, ( C 12- H 14), ( O 11), H 14 23 (2) 0.51 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 11- C 12, ( C 12- H 15), ( O 11), H 15 24 0.33 C 4- C 5, ( C 4- H 17), ( C 5- C 6), C 6 25 0.31 ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 17), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 6 26 0.27 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- O 11, ( C 7- C 8), ( O 11- C 12), C 12 27 0.27 ( C 6- C 7), C 6- O 11, ( O 11- C 12), C 12 28 0.25 C 2- C 3, ( C 2- O 18), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 29 0.24 C 5- C 6, ( C 5- H 16), ( C 6- C 7), C 7 30 0.24 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- H 16), ( C 7- C 8), C 7 31 0.24 O 11- C 12, ( C 12- H 13), ( O 11), H 13 32 0.24 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 11- C 12, ( C 12- H 13), ( O 11), H 13 33 0.23 ( C 6- C 7), C 7- C 8, ( C 8- H 9), C 6 34 0.22 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 8- H 9), C 6 35 0.22 C 1- C 2, ( C 1- H 19), ( C 2- O 18), O 18 36 0.21 ( C 4- C 5), C 5- C 6, ( C 6- O 11), O 11 37 0.21 C 6- C 7, ( C 6- O 11), ( C 7- C 8), O 11 38 0.21 ( C 3- C 4), C 4- C 5, ( C 5- H 16), C 3 39 0.21 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- O 11), ( C 7- C 8), ( C 7- C 8), O 11 40 0.21 C 1- C 2, ( C 1- H 19), ( C 2- O 18), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 18 41 0.20 ( C 3- C 4), C 3- C 8, C 6- C 7, ( C 6- O 11), ( C 7- C 8), O 11 42 0.20 C 2- C 3, ( C 2- O 18), ( C 3- C 4), C 4 43 0.20 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 16), C 6- C 7, ( C 7- C 8), C 3 44 0.20 C 1- C 2, ( C 1- H 20), ( C 2- O 18), H 20 45 0.20 C 1- C 2, ( C 1- H 21), ( C 2- O 18), H 21 46 0.19 C 6- C 7, ( C 6- O 11), ( C 7- H 10), O 11 47 0.19 C 1- C 2, ( C 1- H 20), ( C 2- O 18), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 20 48 0.19 C 1- C 2, ( C 1- H 21), ( C 2- O 18), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 21 49 0.19 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- O 11), ( C 7- C 8), ( C 7- H 10), O 11 50 0.18 ( C 3- C 4), C 3- C 8, ( C 8- H 9), C 4 51 0.17 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), C 4 52 0.16 ( C 6- O 11), O 11- C 12, ( C 12- H 13), C 6 53 0.16 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- O 11), ( C 7- C 8), ( C 7- C 8), C 8 54 0.15 ( C 2- C 3), ( C 3- C 8), C 3, C 8 55 0.15 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 6- O 11), ( C 7- C 8), O 11- C 12, ( C 12- H 13), C 6 56 0.15 C 6- C 7, ( C 6- O 11), ( C 7- C 8), C 8 57 0.15 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 58 0.15 ( C 3- C 8), C 7- C 8, ( C 7- H 10), H 10 59 0.15 ( C 2- C 3), C 3- C 8, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 60 0.15 ( C 1- C 2), C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 4 61 0.15 ( C 2- C 3), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3, C 8 62 0.15 C 3- C 4, ( C 3- C 8), ( C 4- H 17), H 17 63 0.14 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 64 0.14 ( C 5- C 6), C 6- C 7, ( C 7- H 10), C 5 65 0.14 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), C 5 66 0.14 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 10), H 10 67 0.14 C 4- C 5, ( C 4- H 17), ( C 5- C 6), C 6- C 7, ( C 7- C 8), H 17 68 0.13 ( C 6- C 7), C 6- O 11, ( O 11- C 12), C 7 69 0.12 ( C 3- C 4), C 4- C 5, ( C 5- H 16), H 16 70 0.12 ( C 3- C 4), ( C 4- C 5), C 4, C 5 71 0.12 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 16), C 6- C 7, ( C 7- C 8), H 16 72 0.12 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- O 11, ( C 7- C 8), ( O 11- C 12), C 7 73 0.12 ( C 5- C 6), C 6- C 7, ( C 7- H 10), H 10 74 0.11 ( C 3- C 4), ( C 4- H 17), C 4, H 17 75 0.11 ( C 3- C 4), ( C 3- C 4), C 3- C 8, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 4, C 5 76 0.11 ( C 3- C 4), ( C 3- C 8), C 3, C 8 77 0.11 ( C 3- C 8), ( C 8- H 9), C 8, H 9 78 0.11 ( C 4- C 5), ( C 5- C 6), C 5, C 6 79 0.11 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- O 11, ( C 7- C 8), C 5, ( O 11) 80 0.11 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 4- H 17), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 4, H 17 81 0.11 C 4- C 5, ( C 4- H 17), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 8 82 0.11 C 3- C 4, ( C 3- C 8), ( C 4- H 17), C 8 83 0.11 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), H 10 84 0.11 ( C 3- C 4), C 3- C 8, ( C 8- H 9), H 9 85 0.11 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), C 8, H 9 86 0.11 ( C 3- C 4), C 3- C 8, ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5, C 6 87 0.10 ( C 3- C 4), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3, C 8 88 0.10 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), H 9 89 0.10 ( C 4- C 5), ( C 4- H 17), C 4, H 17 90 0.10 ( C 3- C 8), C 7- C 8, ( C 7- H 10), C 3 91-143 2.63 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0285 1.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0613 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0024 0.0004 1.0197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9411 --- 0.9132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0613 --- 0.1065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0197 0.1069 1.4358 0.0000 0.0000 0.0000 1.4178 0.0000 c 0.0000 0.9132 --- 1.3399 0.0000 0.0000 0.0000 1.3427 0.0000 i 0.0000 0.1065 --- 0.0959 0.0000 0.0000 0.0000 0.0751 0.0000 4. C t 0.0000 0.0000 1.4358 0.0464 1.4719 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3399 --- 1.3734 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0959 --- 0.0985 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4719 0.0746 1.4274 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3734 --- 1.3450 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0985 --- 0.0824 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4274 0.0187 1.4177 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.3450 --- 1.3335 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0824 --- 0.0841 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4177 0.0677 1.4866 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3335 --- 1.4202 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0841 --- 0.0665 0.0000 8. C t 0.0000 0.0000 1.4178 0.0000 0.0000 0.0000 1.4866 0.0513 0.9846 c 0.0000 0.0000 1.3427 0.0000 0.0000 0.0000 1.4202 --- 0.7465 i 0.0000 0.0000 0.0751 0.0000 0.0000 0.0000 0.0665 --- 0.2381 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9846 0.0074 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7465 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2381 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9843 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7363 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2481 0.0000 0.0000 11. O t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0680 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6426 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.4254 0.0000 0.0000 0.0000 12. 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 13. 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 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 0.9834 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7431 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2403 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.9824 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7217 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2606 0.0000 0.0000 0.0000 0.0000 0.0000 18. O t 0.0000 1.9696 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.6848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2597 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.9853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7452 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2401 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 1.9696 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2849 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6848 3. 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 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9824 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7217 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2606 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9834 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7431 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2403 0.0000 0.0000 6. C t 0.0000 1.0680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. 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 9. 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 10. H t 0.0070 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. O t 0.0000 1.9079 1.0210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.6291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.3919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 1.0210 0.0054 0.9921 0.9896 0.9896 0.0000 0.0000 0.0000 c 0.0000 0.6291 --- 0.7595 0.7726 0.7726 0.0000 0.0000 0.0000 i 0.0000 0.3919 --- 0.2326 0.2170 0.2170 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9921 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7595 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2326 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.9896 0.0000 0.0104 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7726 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2170 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9896 0.0000 0.0000 0.0104 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7726 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2170 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 0.0077 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 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 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. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2.0176 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. 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 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 Atom 19 20 21 ---- ------ ------ ------ 1. C t 0.9955 0.9853 0.9853 c 0.7359 0.7452 0.7452 i 0.2597 0.2401 0.2401 2. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 11. O t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 18. O t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 i --- 0.0000 0.0000 20. H t 0.0000 0.0039 0.0000 c 0.0000 --- 0.0000 i 0.0000 --- 0.0000 21. H t 0.0000 0.0000 0.0039 c 0.0000 0.0000 --- i 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9686 3.1673 0.8012 2. C 3.9917 3.1391 0.8526 3. C 3.8734 3.5958 0.2775 4. C 3.8901 3.4350 0.4550 5. C 3.8827 3.4615 0.4212 6. C 3.9131 3.3211 0.5920 7. C 3.8886 3.4900 0.3987 8. C 3.8891 3.5094 0.3797 9. H 0.9846 0.7465 0.2381 10. H 0.9843 0.7363 0.2481 11. O 2.0890 1.2717 0.8173 12. C 3.9922 2.9337 1.0584 13. H 0.9921 0.7595 0.2326 14. H 0.9896 0.7726 0.2170 15. H 0.9896 0.7726 0.2170 16. H 0.9834 0.7431 0.2403 17. H 0.9824 0.7217 0.2606 18. O 1.9696 1.2849 0.6848 19. H 0.9955 0.7359 0.2597 20. H 0.9853 0.7452 0.2401 21. H 0.9853 0.7452 0.2401 $NRTSTR STR ! Wgt = 24.37% LONE 11 2 18 2 END BOND S 1 2 S 1 19 S 1 20 S 1 21 S 2 3 D 2 18 D 3 4 S 3 8 S 4 5 S 4 17 D 5 6 S 5 16 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 12 13 S 12 14 S 12 15 END END STR ! Wgt = 23.19% LONE 11 2 18 2 END BOND S 1 2 S 1 19 S 1 20 S 1 21 S 2 3 D 2 18 S 3 4 D 3 8 D 4 5 S 4 17 S 5 6 S 5 16 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 11 12 S 12 13 S 12 14 S 12 15 END END $END Maximum scratch memory used by NBO was 4073186 words (31.08 MB) Maximum scratch memory used by G09NBO was 191170 words (1.46 MB) Read Unf file /scratch/webmo-13362/354959/Gau-9520.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C9H10O2 4'-methoxyacetophenone NAtoms= 21 NBasis= 185 NBsUse= 185 ICharg= 0 Multip= 1 NE= 80 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= 21 LenBuf= 4000 N= 21 0 0 0 0 Recovered energy= -499.420844404 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-6\SP\RB3LYP\6-31G(d)\C9H10O2\BESSELMAN\31-Mar-2019\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C9H10O2 4'-methoxyacetophenone\\0,1\C\C,1,1.521964703\C,2,1.49229062, 1,118.7985306\C,3,1.401840238,2,118.4758194,1,180.,0\C,4,1.390928313,3 ,121.5296928,2,180.,0\C,5,1.403605373,4,119.4508735,3,0.,0\C,6,1.40442 7202,5,119.7465912,4,0.,0\C,3,1.407109124,4,118.2417788,5,0.,0\H,8,1.0 85810319,3,120.3117165,4,180.,0\H,7,1.085375207,8,121.457392,3,180.,0\ O,6,1.359349916,5,124.625036,4,180.,0\C,11,1.42144971,6,118.5448093,5, 0.,0\H,12,1.091210572,11,105.8007348,6,180.,0\H,12,1.097383163,11,111. 4648006,6,-61.21665647,0\H,12,1.097383163,11,111.4648006,6,61.21665647 ,0\H,5,1.083981745,6,120.9663226,7,180.,0\H,4,1.085333762,5,120.437195 3,6,180.,0\O,2,1.223610341,1,120.2472073,3,180.,0\H,1,1.091320686,2,10 8.6119232,3,180.,0\H,1,1.096648182,2,111.1479404,3,-59.7379619,0\H,1,1 .096648182,2,111.1479404,3,59.7379619,0\\Version=EM64L-G09RevD.01\Stat e=1-A'\HF=-499.4208444\RMSD=9.813e-09\Dipole=1.2268912,0.,0.3068882\Qu adrupole=-8.134088,-2.0440801,10.178168,0.,3.4578744,0.\PG=CS [SG(C9H6 O2),X(H4)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 1 minutes 2.8 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 31 15:55:46 2019.