Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/112094/Gau-3254.inp" -scrdir="/scratch/webmo-13362/112094/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3255. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------------ C10H8O2 2-acylbenzofuran ------------------------ 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 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 5 B9 6 A8 7 D7 0 O 3 B10 4 A9 5 D8 0 H 9 B11 10 A10 5 D9 0 H 8 B12 7 A11 6 D10 0 H 7 B13 8 A12 9 D11 0 H 6 B14 7 A13 8 D12 0 H 4 B15 5 A14 6 D13 0 O 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.51526 B2 1.47402 B3 1.36544 B4 1.43405 B5 1.40619 B6 1.38904 B7 1.41063 B8 1.3926 B9 1.41121 B10 1.38419 B11 1.08484 B12 1.08624 B13 1.08622 B14 1.08617 B15 1.08061 B16 1.22276 B17 1.09134 B18 1.09634 B19 1.09634 A1 117.63356 A2 130.19847 A3 106.55839 A4 135.72894 A5 118.35792 A6 121.32972 A7 121.50995 A8 118.87439 A9 111.39986 A10 121.40193 A11 119.25434 A12 119.08504 A13 120.91637 A14 128.56139 A15 122.80785 A16 108.97791 A17 110.64647 A18 110.64647 D1 180. D2 180. D3 180. D4 180. D5 0. D6 0. D7 0. D8 0. D9 180. D10 180. D11 180. D12 180. D13 0. D14 180. D15 180. D16 -59.04324 D17 59.04324 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 1.515264 3 6 0 1.305885 0.000000 2.198939 4 6 0 1.602930 0.000000 3.531673 5 6 0 3.033494 0.000000 3.631544 6 6 0 3.969585 0.000000 4.680880 7 6 0 5.320932 0.000000 4.359503 8 6 0 5.755719 0.000000 3.017555 9 6 0 4.850596 0.000000 1.959210 10 6 0 3.502012 0.000000 2.300382 11 8 0 2.453907 0.000000 1.425615 12 1 0 5.171481 0.000000 0.922910 13 1 0 6.820893 0.000000 2.804670 14 1 0 6.061216 0.000000 5.154396 15 1 0 3.642265 0.000000 5.716556 16 1 0 0.872116 0.000000 4.327685 17 8 0 -1.027719 0.000000 2.177783 18 1 0 -1.032022 0.000000 -0.354909 19 1 0 0.527728 0.879791 -0.386571 20 1 0 0.527728 -0.879791 -0.386571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515264 0.000000 3 C 2.557473 1.474024 0.000000 4 C 3.878414 2.575905 1.365436 0.000000 5 C 4.731828 3.698746 2.244324 1.434046 0.000000 6 C 6.137446 5.077276 3.640787 2.630918 1.406191 7 C 6.878778 6.033408 4.559456 3.809047 2.400478 8 C 6.498764 5.948544 4.524506 4.184492 2.790608 9 C 5.231328 4.870870 3.552808 3.608320 2.469526 10 C 4.189970 3.588942 2.198469 2.263314 1.411205 11 O 2.837963 2.455544 1.384191 2.271484 2.280799 12 H 5.253187 5.205295 4.070759 4.420429 3.450751 13 H 7.375009 6.941697 5.548173 5.268365 3.876611 14 H 7.956515 7.069768 5.598919 4.744422 3.389126 15 H 6.778282 5.560301 4.222831 2.988746 2.172068 16 H 4.414685 2.944537 2.172491 1.080613 2.270720 17 O 2.408100 1.222758 2.333700 2.958603 4.313568 18 H 1.091343 2.136028 3.462361 4.695581 5.693876 19 H 1.096342 2.160904 2.839792 4.157250 4.816445 20 H 1.096342 2.160904 2.839792 4.157250 4.816445 6 7 8 9 10 6 C 0.000000 7 C 1.389036 0.000000 8 C 2.440682 1.410626 0.000000 9 C 2.860711 2.445940 1.392602 0.000000 10 C 2.425983 2.747444 2.365064 1.391070 0.000000 11 O 3.590826 4.102138 3.665547 2.455371 1.365190 12 H 3.945490 3.439842 2.174597 1.084843 2.164383 13 H 3.413228 2.160414 1.086239 2.144032 3.356974 14 H 2.144560 1.086220 2.158568 3.416842 3.833395 15 H 1.086169 2.158590 3.428016 3.946861 3.419052 16 H 3.117541 4.448930 5.056285 4.630117 3.320589 17 O 5.589145 6.713067 6.835221 5.882378 4.531390 18 H 7.097551 7.911112 7.579376 6.321419 5.254335 19 H 6.188656 6.802503 6.300317 4.996390 4.103671 20 H 6.188656 6.802503 6.300317 4.996390 4.103671 11 12 13 14 15 11 O 0.000000 12 H 2.763678 0.000000 13 H 4.579559 2.502316 0.000000 14 H 5.188110 4.324014 2.469477 0.000000 15 H 4.452457 5.031654 4.310772 2.483414 0.000000 16 H 3.305159 5.484253 6.140645 5.254542 3.098821 17 O 3.561948 6.324933 7.873608 7.688512 5.859323 18 H 3.914328 6.333740 8.464704 8.981451 7.662352 19 H 2.787151 4.904407 7.110694 7.880091 6.908150 20 H 2.787151 4.904407 7.110694 7.880091 6.908150 16 17 18 19 20 16 H 0.000000 17 O 2.869050 0.000000 18 H 5.054940 2.532695 0.000000 19 H 4.807998 3.125598 1.791049 0.000000 20 H 4.807998 3.125598 1.791049 1.759582 0.000000 Stoichiometry C10H8O2 Framework group CS[SG(C10H6O2),X(H2)] Deg. of freedom 36 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 -2.933584 -1.970974 0.000000 2 6 0 -1.446864 -2.263700 0.000000 3 6 0 -0.523791 -1.114490 0.000000 4 6 0 0.841222 -1.080505 0.000000 5 6 0 1.215575 0.303817 0.000000 6 6 0 2.425983 1.019558 0.000000 7 6 0 2.371720 2.407534 0.000000 8 6 0 1.139045 3.093375 0.000000 9 6 0 -0.074219 2.409759 0.000000 10 6 0 0.000000 1.020670 0.000000 11 8 0 -1.060767 0.161300 0.000000 12 1 0 -1.029008 2.924796 0.000000 13 1 0 1.135946 4.179610 0.000000 14 1 0 3.294650 2.980312 0.000000 15 1 0 3.378916 0.498328 0.000000 16 1 0 1.481057 -1.951330 0.000000 17 8 0 -0.995365 -3.400048 0.000000 18 1 0 -3.481178 -2.914992 0.000000 19 1 0 -3.210924 -1.378507 0.879791 20 1 0 -3.210924 -1.378507 -0.879791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8063254 0.5725685 0.4769447 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 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 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 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 146 symmetry adapted cartesian basis functions of A' symmetry. There are 50 symmetry adapted cartesian basis functions of A" symmetry. There are 146 symmetry adapted basis functions of A' symmetry. There are 50 symmetry adapted basis functions of A" symmetry. 196 basis functions, 368 primitive gaussians, 196 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 636.6255086870 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 196 RedAO= T EigKep= 5.54D-04 NBF= 146 50 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 146 50 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -536.324860242 A.U. after 16 cycles NFock= 16 Conv=0.50D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.22321 -19.13767 -10.28236 -10.25611 -10.25297 Alpha occ. eigenvalues -- -10.20743 -10.20682 -10.20551 -10.20488 -10.20463 Alpha occ. eigenvalues -- -10.19924 -10.18955 -1.11832 -1.03642 -0.86562 Alpha occ. eigenvalues -- -0.81203 -0.77271 -0.75008 -0.73005 -0.65240 Alpha occ. eigenvalues -- -0.61257 -0.60323 -0.55419 -0.52291 -0.50315 Alpha occ. eigenvalues -- -0.47727 -0.47308 -0.45319 -0.44122 -0.43321 Alpha occ. eigenvalues -- -0.42490 -0.42218 -0.39813 -0.39197 -0.37408 Alpha occ. eigenvalues -- -0.36540 -0.35542 -0.35078 -0.30226 -0.25421 Alpha occ. eigenvalues -- -0.24873 -0.23196 Alpha virt. eigenvalues -- -0.06570 -0.00160 0.01218 0.08250 0.08887 Alpha virt. eigenvalues -- 0.11360 0.12439 0.14468 0.15181 0.16181 Alpha virt. eigenvalues -- 0.16312 0.16782 0.18241 0.18529 0.19502 Alpha virt. eigenvalues -- 0.24383 0.25351 0.27583 0.30506 0.32386 Alpha virt. eigenvalues -- 0.32959 0.36338 0.37814 0.42992 0.48304 Alpha virt. eigenvalues -- 0.49933 0.50216 0.52523 0.52760 0.53966 Alpha virt. eigenvalues -- 0.55130 0.55735 0.57290 0.58097 0.58859 Alpha virt. eigenvalues -- 0.60071 0.60573 0.61296 0.61488 0.61695 Alpha virt. eigenvalues -- 0.62997 0.63321 0.65623 0.68463 0.69863 Alpha virt. eigenvalues -- 0.72886 0.75969 0.79048 0.80980 0.81878 Alpha virt. eigenvalues -- 0.82456 0.83801 0.84472 0.84899 0.87284 Alpha virt. eigenvalues -- 0.90085 0.90145 0.91330 0.92601 0.94643 Alpha virt. eigenvalues -- 0.94857 0.97459 0.99367 1.00496 1.01594 Alpha virt. eigenvalues -- 1.02606 1.04939 1.10045 1.12742 1.15816 Alpha virt. eigenvalues -- 1.17405 1.19155 1.22455 1.24366 1.31207 Alpha virt. eigenvalues -- 1.31795 1.33043 1.33630 1.35359 1.40526 Alpha virt. eigenvalues -- 1.41767 1.42956 1.44260 1.46507 1.47710 Alpha virt. eigenvalues -- 1.48106 1.49040 1.60405 1.64220 1.69298 Alpha virt. eigenvalues -- 1.75594 1.75656 1.78070 1.79618 1.81134 Alpha virt. eigenvalues -- 1.84348 1.85752 1.87194 1.88222 1.89739 Alpha virt. eigenvalues -- 1.92460 1.94202 1.94556 1.99277 2.00113 Alpha virt. eigenvalues -- 2.03872 2.05370 2.05673 2.10191 2.10674 Alpha virt. eigenvalues -- 2.16838 2.17563 2.23106 2.23680 2.23932 Alpha virt. eigenvalues -- 2.25364 2.26295 2.28618 2.33565 2.37478 Alpha virt. eigenvalues -- 2.39408 2.41643 2.48082 2.49947 2.53602 Alpha virt. eigenvalues -- 2.57994 2.60529 2.64411 2.66025 2.66473 Alpha virt. eigenvalues -- 2.67367 2.74733 2.78864 2.79884 2.82092 Alpha virt. eigenvalues -- 2.91373 2.94521 2.97979 3.13667 3.19733 Alpha virt. eigenvalues -- 3.21150 3.45328 3.94235 4.02738 4.07638 Alpha virt. eigenvalues -- 4.10823 4.17815 4.20270 4.28166 4.32219 Alpha virt. eigenvalues -- 4.41692 4.50122 4.68069 4.79808 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.22321 -19.13767 -10.28236 -10.25611 -10.25297 1 1 C 1S 0.00003 0.00001 0.00117 0.00001 -0.00008 2 2S 0.00014 0.00009 -0.00015 -0.00002 -0.00021 3 2PX 0.00001 -0.00006 -0.00011 0.00002 0.00008 4 2PY 0.00011 0.00000 0.00014 0.00007 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00133 -0.00151 0.00533 0.00025 0.00246 7 3PX -0.00079 -0.00076 0.00262 -0.00005 0.00103 8 3PY -0.00035 -0.00060 0.00026 -0.00043 -0.00033 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00001 -0.00005 -0.00036 0.00000 0.00008 11 4YY 0.00010 0.00002 -0.00026 0.00005 -0.00002 12 4ZZ 0.00003 -0.00002 -0.00001 -0.00003 -0.00004 13 4XY 0.00003 -0.00003 0.00021 0.00000 -0.00002 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00002 -0.00004 0.99296 -0.00002 -0.00536 17 2S -0.00004 0.00032 0.04909 -0.00013 -0.00039 18 2PX 0.00006 0.00006 0.00032 0.00000 -0.00037 19 2PY 0.00000 0.00001 -0.00055 0.00005 -0.00026 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00089 -0.00208 -0.01253 0.00332 0.00335 22 3PX -0.00131 -0.00236 0.00309 0.00135 0.00470 23 3PY 0.00088 0.00483 -0.00718 0.00121 -0.00063 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00003 -0.00019 -0.00905 -0.00001 -0.00016 26 4YY -0.00007 -0.00081 -0.00832 0.00007 -0.00047 27 4ZZ -0.00003 -0.00010 -0.00940 -0.00005 -0.00008 28 4XY -0.00001 0.00036 -0.00040 -0.00003 -0.00017 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 -0.00002 -0.00002 0.00511 -0.00107 0.99284 32 2S 0.00020 -0.00001 0.00010 -0.00022 0.04942 33 2PX -0.00018 -0.00007 0.00033 -0.00010 -0.00040 34 2PY 0.00036 0.00000 0.00030 0.00001 0.00125 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00157 0.00056 0.00394 0.00180 -0.01606 37 3PX 0.00161 0.00296 -0.00608 0.00400 -0.00537 38 3PY -0.00200 -0.00044 -0.00063 0.00343 0.00384 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00004 0.00003 -0.00037 0.00006 -0.00893 41 4YY 0.00009 -0.00014 -0.00044 0.00020 -0.00853 42 4ZZ -0.00004 -0.00003 -0.00020 -0.00003 -0.00947 43 4XY -0.00010 0.00002 -0.00024 0.00007 -0.00014 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 0.00000 0.00005 0.00726 47 2S 0.00011 0.00004 -0.00014 0.00007 -0.00029 48 2PX 0.00005 0.00006 -0.00012 0.00010 0.00035 49 2PY -0.00007 0.00000 0.00003 0.00015 0.00006 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00159 -0.00189 0.00304 -0.00139 0.01093 52 3PX 0.00005 0.00138 -0.00166 0.00281 -0.00475 53 3PY 0.00041 0.00014 -0.00021 -0.00066 -0.00002 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00013 -0.00007 0.00014 -0.00001 -0.00035 56 4YY -0.00009 0.00004 0.00000 0.00019 -0.00027 57 4ZZ -0.00002 0.00002 -0.00004 0.00006 -0.00023 58 4XY 0.00001 0.00003 -0.00004 0.00005 0.00014 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00001 0.00000 0.00001 0.00481 0.00008 62 2S 0.00020 -0.00001 0.00001 -0.00047 0.00023 63 2PX 0.00008 0.00001 -0.00001 0.00017 -0.00008 64 2PY 0.00005 -0.00003 0.00004 -0.00032 -0.00010 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00214 0.00058 -0.00082 0.01190 -0.00444 67 3PX -0.00070 -0.00036 0.00000 -0.00052 0.00678 68 3PY -0.00208 0.00069 -0.00092 0.00758 0.00158 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX -0.00015 0.00001 0.00001 -0.00048 -0.00005 71 4YY -0.00007 -0.00001 -0.00001 -0.00020 0.00011 72 4ZZ 0.00002 0.00001 0.00000 -0.00028 0.00010 73 4XY 0.00001 -0.00001 0.00002 -0.00002 0.00014 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00001 0.00000 -0.00001 0.00007 0.00001 77 2S -0.00007 0.00002 -0.00003 0.00021 0.00011 78 2PX -0.00007 0.00000 -0.00001 0.00012 0.00009 79 2PY -0.00004 -0.00001 0.00001 0.00004 0.00003 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00204 -0.00025 0.00059 -0.00723 -0.00388 82 3PX -0.00098 0.00025 -0.00042 0.00367 0.00152 83 3PY 0.00028 -0.00015 0.00001 -0.00149 0.00112 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00003 -0.00001 0.00001 0.00004 -0.00004 86 4YY 0.00004 0.00001 -0.00001 0.00003 -0.00006 87 4ZZ 0.00000 0.00001 -0.00001 0.00004 0.00002 88 4XY 0.00003 0.00000 0.00000 0.00001 -0.00003 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 0.00002 0.00000 0.00000 -0.00014 -0.00003 92 2S 0.00009 0.00000 0.00001 -0.00037 -0.00013 93 2PX -0.00004 0.00000 0.00000 0.00009 0.00003 94 2PY 0.00001 0.00000 0.00000 0.00001 0.00001 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00107 0.00023 -0.00029 0.00494 0.00135 97 3PX 0.00061 -0.00011 0.00025 -0.00273 -0.00128 98 3PY 0.00043 -0.00008 0.00006 -0.00189 -0.00002 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00001 0.00000 0.00000 -0.00002 0.00001 101 4YY -0.00002 0.00000 0.00000 0.00002 0.00001 102 4ZZ 0.00004 0.00000 0.00000 -0.00014 -0.00005 103 4XY 0.00001 0.00000 0.00000 -0.00002 -0.00002 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 0.00000 0.00005 0.00003 107 2S 0.00002 0.00002 -0.00002 0.00007 0.00009 108 2PX -0.00002 0.00001 -0.00001 0.00006 0.00004 109 2PY -0.00004 0.00000 -0.00001 0.00010 0.00001 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00117 -0.00039 0.00065 -0.00631 -0.00163 112 3PX -0.00009 0.00008 -0.00008 0.00064 -0.00061 113 3PY -0.00036 0.00017 -0.00026 0.00269 0.00114 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX 0.00003 0.00000 0.00001 0.00002 -0.00003 116 4YY -0.00001 0.00000 0.00000 0.00009 0.00001 117 4ZZ 0.00003 0.00001 0.00000 0.00000 0.00002 118 4XY -0.00001 0.00000 0.00000 0.00004 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 C 1S 0.00001 0.00000 0.00001 0.00527 -0.00002 122 2S 0.00011 -0.00002 0.00004 -0.00044 -0.00021 123 2PX 0.00001 -0.00001 0.00002 -0.00013 -0.00002 124 2PY -0.00002 -0.00001 0.00002 0.00034 -0.00008 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 3S -0.00131 0.00037 -0.00066 0.01030 0.00554 127 3PX -0.00143 0.00038 -0.00061 0.00565 0.00045 128 3PY 0.00043 -0.00004 0.00013 -0.00314 -0.00263 129 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XX -0.00003 0.00000 -0.00001 -0.00024 0.00004 131 4YY -0.00002 0.00000 0.00000 -0.00057 0.00001 132 4ZZ 0.00003 -0.00001 0.00001 -0.00029 -0.00006 133 4XY 0.00002 0.00000 0.00000 -0.00011 0.00004 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 10 C 1S -0.00004 0.00001 -0.00001 0.99291 0.00104 137 2S 0.00014 0.00006 -0.00007 0.04973 -0.00021 138 2PX -0.00041 -0.00001 0.00002 -0.00092 -0.00006 139 2PY -0.00025 0.00001 -0.00001 -0.00084 0.00007 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S -0.00036 -0.00072 0.00073 -0.01804 0.00293 142 3PX 0.00328 -0.00065 0.00097 -0.00890 0.00195 143 3PY 0.00192 -0.00006 0.00035 -0.00463 -0.00791 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4XX 0.00011 0.00000 -0.00005 -0.00875 0.00013 146 4YY -0.00004 -0.00001 0.00000 -0.00847 0.00021 147 4ZZ -0.00008 0.00001 -0.00001 -0.00941 -0.00008 148 4XY 0.00002 0.00002 -0.00004 0.00047 -0.00001 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 11 O 1S 0.99260 -0.00002 0.00004 0.00019 0.00017 152 2S 0.02531 -0.00004 0.00014 0.00137 0.00124 153 2PX 0.00094 0.00001 -0.00002 0.00009 0.00006 154 2PY -0.00020 -0.00001 -0.00001 0.00008 -0.00011 155 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 3S 0.01600 0.00052 -0.00151 -0.00752 -0.00647 157 3PX 0.00070 -0.00009 0.00033 -0.00320 -0.00201 158 3PY -0.00007 -0.00035 0.00094 -0.00196 0.00236 159 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4XX -0.00857 -0.00003 0.00021 -0.00005 0.00036 161 4YY -0.00848 0.00000 0.00012 0.00038 -0.00012 162 4ZZ -0.00849 0.00001 0.00003 0.00104 0.00095 163 4XY 0.00004 -0.00003 0.00002 -0.00057 0.00042 164 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 166 12 H 1S -0.00005 0.00002 -0.00003 0.00019 -0.00004 167 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0.00000 0.00000 0.00000 188 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 189 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 190 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 0.00000 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 2S 0.14692 172 15 H 1S -0.00082 0.21627 173 2S -0.00336 0.10935 0.14840 174 16 H 1S 0.00000 0.00000 0.00010 0.21177 175 2S 0.00000 0.00010 0.00144 0.09597 0.11821 176 17 O 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 177 2S 0.00000 0.00000 0.00000 0.00000 0.00007 178 2PX 0.00000 0.00000 0.00000 0.00000 0.00035 179 2PY 0.00000 0.00000 0.00000 0.00000 -0.00003 180 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 3S 0.00000 0.00000 0.00000 -0.00001 0.00105 182 3PX 0.00000 0.00000 0.00000 -0.00008 0.00220 183 3PY 0.00000 0.00000 0.00000 0.00000 0.00004 184 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 186 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 187 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XY 0.00000 0.00000 0.00000 0.00000 0.00002 189 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 190 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 176 177 178 179 180 176 17 O 1S 2.07856 177 2S -0.04271 0.50673 178 2PX 0.00000 0.00000 0.80117 179 2PY 0.00000 0.00000 0.00000 0.63188 180 2PZ 0.00000 0.00000 0.00000 0.00000 0.55645 181 3S -0.04028 0.44903 0.00000 0.00000 0.00000 182 3PX 0.00000 0.00000 0.26412 0.00000 0.00000 183 3PY 0.00000 0.00000 0.00000 0.17909 0.00000 184 3PZ 0.00000 0.00000 0.00000 0.00000 0.18199 185 4XX -0.00038 -0.00599 0.00000 0.00000 0.00000 186 4YY -0.00036 -0.00587 0.00000 0.00000 0.00000 187 4ZZ -0.00047 -0.00328 0.00000 0.00000 0.00000 188 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 189 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 190 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 18 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 192 2S -0.00001 0.00010 0.00101 -0.00028 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00000 0.00004 0.00024 0.00003 -0.00011 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00000 0.00004 0.00024 0.00003 -0.00011 181 182 183 184 185 181 3S 0.74026 182 3PX 0.00000 0.35005 183 3PY 0.00000 0.00000 0.20621 184 3PZ 0.00000 0.00000 0.00000 0.23830 185 4XX -0.01008 0.00000 0.00000 0.00000 0.00110 186 4YY -0.01450 0.00000 0.00000 0.00000 -0.00009 187 4ZZ -0.00394 0.00000 0.00000 0.00000 0.00014 188 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 189 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 190 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 18 H 1S -0.00009 -0.00056 -0.00005 0.00000 0.00000 192 2S 0.00091 0.00565 -0.00129 0.00000 0.00004 193 19 H 1S 0.00001 0.00005 0.00002 -0.00004 0.00000 194 2S 0.00009 0.00191 0.00005 -0.00085 0.00000 195 20 H 1S 0.00001 0.00005 0.00002 -0.00004 0.00000 196 2S 0.00009 0.00191 0.00005 -0.00085 0.00000 186 187 188 189 190 186 4YY 0.00285 187 4ZZ -0.00008 0.00033 188 4XY 0.00000 0.00000 0.00149 189 4XZ 0.00000 0.00000 0.00000 0.00028 190 4YZ 0.00000 0.00000 0.00000 0.00000 0.00187 191 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S -0.00008 0.00000 -0.00001 0.00000 0.00000 193 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 194 2S 0.00001 0.00000 0.00001 0.00000 -0.00001 195 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 196 2S 0.00001 0.00000 0.00001 0.00000 -0.00001 191 192 193 194 195 191 18 H 1S 0.20965 192 2S 0.09596 0.12271 193 19 H 1S -0.00039 -0.00488 0.20909 194 2S -0.00552 -0.01076 0.09930 0.12398 195 20 H 1S -0.00039 -0.00488 -0.00033 -0.00553 0.20909 196 2S -0.00552 -0.01076 -0.00553 -0.01446 0.09930 196 196 2S 0.12398 Gross orbital populations: 1 1 1 C 1S 1.99191 2 2S 0.67856 3 2PX 0.69466 4 2PY 0.73942 5 2PZ 0.71763 6 3S 0.64806 7 3PX 0.30041 8 3PY 0.36534 9 3PZ 0.36821 10 4XX -0.00148 11 4YY 0.00480 12 4ZZ 0.00555 13 4XY 0.00706 14 4XZ 0.00287 15 4YZ 0.00847 16 2 C 1S 1.99218 17 2S 0.72753 18 2PX 0.75001 19 2PY 0.73488 20 2PZ 0.48085 21 3S 0.42054 22 3PX 0.09732 23 3PY 0.07226 24 3PZ 0.29252 25 4XX 0.00187 26 4YY 0.01402 27 4ZZ -0.02741 28 4XY 0.03401 29 4XZ 0.00635 30 4YZ 0.01525 31 3 C 1S 1.99197 32 2S 0.71952 33 2PX 0.76948 34 2PY 0.62430 35 2PZ 0.63785 36 3S 0.44683 37 3PX 0.07606 38 3PY 0.01530 39 3PZ 0.41241 40 4XX 0.00386 41 4YY 0.00824 42 4ZZ -0.02429 43 4XY 0.02260 44 4XZ 0.00802 45 4YZ 0.00914 46 4 C 1S 1.99191 47 2S 0.70547 48 2PX 0.75981 49 2PY 0.75390 50 2PZ 0.57867 51 3S 0.55684 52 3PX 0.20622 53 3PY 0.22590 54 3PZ 0.42414 55 4XX 0.00508 56 4YY 0.01215 57 4ZZ -0.02488 58 4XY 0.01081 59 4XZ 0.00572 60 4YZ 0.00395 61 5 C 1S 1.99190 62 2S 0.71176 63 2PX 0.76741 64 2PY 0.74520 65 2PZ 0.59922 66 3S 0.45732 67 3PX 0.09413 68 3PY 0.09138 69 3PZ 0.41597 70 4XX 0.00378 71 4YY 0.00136 72 4ZZ -0.02384 73 4XY 0.01541 74 4XZ 0.00641 75 4YZ 0.00652 76 6 C 1S 1.99189 77 2S 0.70902 78 2PX 0.74823 79 2PY 0.76245 80 2PZ 0.56819 81 3S 0.52518 82 3PX 0.25321 83 3PY 0.20110 84 3PZ 0.42760 85 4XX 0.01045 86 4YY 0.00240 87 4ZZ -0.02462 88 4XY 0.01413 89 4XZ 0.00300 90 4YZ 0.00557 91 7 C 1S 1.99188 92 2S 0.70822 93 2PX 0.74817 94 2PY 0.75696 95 2PZ 0.57274 96 3S 0.52285 97 3PX 0.20374 98 3PY 0.18732 99 3PZ 0.43484 100 4XX 0.00901 101 4YY 0.00321 102 4ZZ -0.02454 103 4XY 0.01382 104 4XZ 0.00295 105 4YZ 0.00520 106 8 C 1S 1.99188 107 2S 0.71039 108 2PX 0.75553 109 2PY 0.75238 110 2PZ 0.56220 111 3S 0.53171 112 3PX 0.16451 113 3PY 0.23726 114 3PZ 0.42653 115 4XX 0.00090 116 4YY 0.01472 117 4ZZ -0.02465 118 4XY 0.01040 119 4XZ 0.00666 120 4YZ 0.00191 121 9 C 1S 1.99186 122 2S 0.70661 123 2PX 0.76446 124 2PY 0.74450 125 2PZ 0.58869 126 3S 0.51298 127 3PX 0.18635 128 3PY 0.23857 129 3PZ 0.44003 130 4XX 0.01189 131 4YY 0.00369 132 4ZZ -0.02457 133 4XY 0.01078 134 4XZ 0.00327 135 4YZ 0.00545 136 10 C 1S 1.99207 137 2S 0.71846 138 2PX 0.67191 139 2PY 0.75884 140 2PZ 0.61463 141 3S 0.39768 142 3PX 0.09661 143 3PY 0.00781 144 3PZ 0.37981 145 4XX 0.00202 146 4YY 0.00786 147 4ZZ -0.02580 148 4XY 0.02593 149 4XZ 0.01001 150 4YZ 0.01041 151 11 O 1S 1.99216 152 2S 0.89602 153 2PX 1.01376 154 2PY 0.84911 155 2PZ 1.05274 156 3S 1.05533 157 3PX 0.56450 158 3PY 0.43551 159 3PZ 0.65660 160 4XX -0.00537 161 4YY 0.00874 162 4ZZ -0.01621 163 4XY 0.01241 164 4XZ 0.00539 165 4YZ 0.00674 166 12 H 1S 0.52871 167 2S 0.32205 168 13 H 1S 0.53264 169 2S 0.32895 170 14 H 1S 0.53276 171 2S 0.33196 172 15 H 1S 0.53115 173 2S 0.32658 174 16 H 1S 0.52292 175 2S 0.30348 176 17 O 1S 1.99248 177 2S 0.90954 178 2PX 1.11345 179 2PY 0.94874 180 2PZ 0.79992 181 3S 1.04511 182 3PX 0.64069 183 3PY 0.47689 184 3PZ 0.53176 185 4XX -0.01333 186 4YY -0.00193 187 4ZZ -0.00864 188 4XY 0.00759 189 4XZ 0.00141 190 4YZ 0.00919 191 18 H 1S 0.52186 192 2S 0.29912 193 19 H 1S 0.51898 194 2S 0.30288 195 20 H 1S 0.51898 196 2S 0.30288 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.374351 0.315083 -0.131983 0.009978 0.000043 0.000000 2 C 0.315083 4.552196 0.276010 -0.051787 0.007836 -0.000104 3 C -0.131983 0.276010 5.036961 0.451978 -0.008538 0.009166 4 C 0.009978 -0.051787 0.451978 5.314895 0.342634 -0.085915 5 C 0.000043 0.007836 -0.008538 0.342634 4.780163 0.482425 6 C 0.000000 -0.000104 0.009166 -0.085915 0.482425 5.063795 7 C 0.000000 0.000001 -0.000289 0.007793 -0.002590 0.512011 8 C 0.000000 0.000005 0.000186 -0.000105 -0.034534 -0.027715 9 C 0.000001 -0.000331 -0.002689 0.016769 -0.062114 -0.048939 10 C -0.000722 0.000115 -0.075554 -0.046585 0.474637 -0.034936 11 O 0.002232 -0.034875 0.284342 -0.102155 -0.037566 0.007242 12 H 0.000003 -0.000005 0.000084 -0.000291 0.005293 0.000318 13 H 0.000000 0.000000 -0.000001 0.000010 0.000699 0.004587 14 H 0.000000 0.000000 0.000004 -0.000172 0.002538 -0.037970 15 H 0.000000 0.000002 -0.000121 -0.006222 -0.037946 0.356742 16 H 0.000172 -0.001318 -0.036792 0.362500 -0.030053 -0.002919 17 O -0.087872 0.606263 -0.092809 0.002981 0.001006 0.000000 18 H 0.348005 -0.019523 0.005947 -0.000116 -0.000001 0.000000 19 H 0.351085 -0.018702 0.002693 -0.000253 0.000000 0.000000 20 H 0.351085 -0.018702 0.002693 -0.000253 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000001 -0.000722 0.002232 0.000003 2 C 0.000001 0.000005 -0.000331 0.000115 -0.034875 -0.000005 3 C -0.000289 0.000186 -0.002689 -0.075554 0.284342 0.000084 4 C 0.007793 -0.000105 0.016769 -0.046585 -0.102155 -0.000291 5 C -0.002590 -0.034534 -0.062114 0.474637 -0.037566 0.005293 6 C 0.512011 -0.027715 -0.048939 -0.034936 0.007242 0.000318 7 C 4.888470 0.521908 -0.027854 -0.044264 -0.000096 0.004157 8 C 0.521908 4.874371 0.523999 -0.003597 0.002828 -0.040871 9 C -0.027854 0.523999 5.027413 0.500152 -0.054558 0.348362 10 C -0.044264 -0.003597 0.500152 4.662284 0.255723 -0.033018 11 O -0.000096 0.002828 -0.054558 0.255723 8.199153 -0.001541 12 H 0.004157 -0.040871 0.348362 -0.033018 -0.001541 0.573735 13 H -0.039216 0.361326 -0.040241 0.003196 -0.000049 -0.005345 14 H 0.360369 -0.039877 0.004367 0.000903 0.000001 -0.000146 15 H -0.044017 0.004414 0.000378 0.004674 -0.000061 0.000017 16 H -0.000031 0.000006 -0.000161 0.005037 0.002855 0.000001 17 O 0.000000 0.000000 0.000000 -0.000132 0.001443 0.000000 18 H 0.000000 0.000000 0.000000 0.000009 0.000151 0.000000 19 H 0.000000 0.000000 -0.000003 0.000157 0.001171 0.000003 20 H 0.000000 0.000000 -0.000003 0.000157 0.001171 0.000003 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000172 -0.087872 0.348005 2 C 0.000000 0.000000 0.000002 -0.001318 0.606263 -0.019523 3 C -0.000001 0.000004 -0.000121 -0.036792 -0.092809 0.005947 4 C 0.000010 -0.000172 -0.006222 0.362500 0.002981 -0.000116 5 C 0.000699 0.002538 -0.037946 -0.030053 0.001006 -0.000001 6 C 0.004587 -0.037970 0.356742 -0.002919 0.000000 0.000000 7 C -0.039216 0.360369 -0.044017 -0.000031 0.000000 0.000000 8 C 0.361326 -0.039877 0.004414 0.000006 0.000000 0.000000 9 C -0.040241 0.004367 0.000378 -0.000161 0.000000 0.000000 10 C 0.003196 0.000903 0.004674 0.005037 -0.000132 0.000009 11 O -0.000049 0.000001 -0.000061 0.002855 0.001443 0.000151 12 H -0.005345 -0.000146 0.000017 0.000001 0.000000 0.000000 13 H 0.582043 -0.005251 -0.000170 0.000000 0.000000 0.000000 14 H -0.005251 0.584920 -0.004971 -0.000001 0.000000 0.000000 15 H -0.000170 -0.004971 0.583364 0.001646 0.000000 0.000000 16 H 0.000000 -0.000001 0.001646 0.521929 0.003553 -0.000002 17 O 0.000000 0.000000 0.000000 0.003553 8.010227 0.005334 18 H 0.000000 0.000000 0.000000 -0.000002 0.005334 0.524276 19 H 0.000000 0.000000 0.000000 -0.000009 0.001446 -0.021549 20 H 0.000000 0.000000 0.000000 -0.000009 0.001446 -0.021549 19 20 1 C 0.351085 0.351085 2 C -0.018702 -0.018702 3 C 0.002693 0.002693 4 C -0.000253 -0.000253 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 C 0.000000 0.000000 8 C 0.000000 0.000000 9 C -0.000003 -0.000003 10 C 0.000157 0.000157 11 O 0.001171 0.001171 12 H 0.000003 0.000003 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 H 0.000000 0.000000 16 H -0.000009 -0.000009 17 O 0.001446 0.001446 18 H -0.021549 -0.021549 19 H 0.531672 -0.025848 20 H -0.025848 0.531672 Mulliken charges: 1 1 C -0.531461 2 C 0.387836 3 C 0.278711 4 C -0.215682 5 C 0.116066 6 C -0.197787 7 C -0.136352 8 C -0.142346 9 C -0.184548 10 C 0.331764 11 O -0.527412 12 H 0.149241 13 H 0.138411 14 H 0.135285 15 H 0.142272 16 H 0.173597 17 O -0.452886 18 H 0.179017 19 H 0.178137 20 H 0.178137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003830 2 C 0.387836 3 C 0.278711 4 C -0.042085 5 C 0.116066 6 C -0.055515 7 C -0.001067 8 C -0.003935 9 C -0.035308 10 C 0.331764 11 O -0.527412 17 O -0.452886 Electronic spatial extent (au): = 2244.3788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2955 Y= 2.9340 Z= 0.0000 Tot= 2.9488 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.5962 YY= -73.6200 ZZ= -69.9527 XY= 0.0164 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7934 YY= -6.2304 ZZ= -2.5631 XY= 0.0164 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0516 YYY= 63.7696 ZZZ= 0.0000 XYY= 9.1964 XXY= -7.6075 XXZ= 0.0000 XZZ= -9.7652 YZZ= -10.7513 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1084.4469 YYYY= -1816.5960 ZZZZ= -74.3983 XXXY= -381.6125 XXXZ= 0.0000 YYYX= -448.3012 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -436.9381 XXZZ= -215.3050 YYZZ= -312.6776 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -148.8494 N-N= 6.366255086870D+02 E-N=-2.520985353674D+03 KE= 5.313534792077D+02 Symmetry A' KE= 5.125181258213D+02 Symmetry A" KE= 1.883535338638D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.223210 29.023421 2 O -19.137673 29.026979 3 O -10.282360 15.885790 4 O -10.256111 15.882960 5 O -10.252972 15.882485 6 O -10.207425 15.875707 7 O -10.206821 15.882538 8 O -10.205512 15.876481 9 O -10.204879 15.881219 10 O -10.204627 15.883957 11 O -10.199239 15.881780 12 O -10.189548 15.880742 13 O -1.118323 2.475622 14 O -1.036421 2.641471 15 O -0.865619 1.576103 16 O -0.812034 1.733182 17 O -0.772714 1.651544 18 O -0.750082 1.702235 19 O -0.730049 1.577036 20 O -0.652398 1.564442 21 O -0.612569 1.673472 22 O -0.603230 1.498102 23 O -0.554194 1.789096 24 O -0.522906 1.393006 25 O -0.503151 1.492355 26 O -0.477268 1.534256 27 O -0.473085 1.409074 28 O -0.453185 1.311461 29 O -0.441219 1.494000 30 O -0.433214 1.170027 31 O -0.424897 1.388496 32 O -0.422179 1.967767 33 O -0.398134 1.990723 34 O -0.391972 1.465848 35 O -0.374078 1.489537 36 O -0.365404 1.313950 37 O -0.355421 1.525253 38 O -0.350780 1.633735 39 O -0.302260 1.256033 40 O -0.254213 2.351514 41 O -0.248732 1.352945 42 O -0.231963 1.390394 43 V -0.065701 1.695037 44 V -0.001605 1.535792 45 V 0.012183 1.577161 46 V 0.082499 1.745408 47 V 0.088865 1.076578 48 V 0.113597 1.289308 49 V 0.124389 1.138503 50 V 0.144684 1.201772 51 V 0.151810 1.119638 52 V 0.161812 1.240242 53 V 0.163125 1.694563 54 V 0.167818 1.213272 55 V 0.182409 1.233367 56 V 0.185289 1.591395 57 V 0.195020 2.213044 58 V 0.243830 1.982497 59 V 0.253508 1.800802 60 V 0.275827 1.753352 61 V 0.305062 1.841458 62 V 0.323862 1.745600 63 V 0.329592 1.748352 64 V 0.363382 2.253384 65 V 0.378140 1.948015 66 V 0.429915 2.413088 67 V 0.483035 2.123065 68 V 0.499329 2.149339 69 V 0.502160 1.984362 70 V 0.525231 1.959090 71 V 0.527596 2.118270 72 V 0.539664 2.292170 73 V 0.551302 2.194262 74 V 0.557347 1.910920 75 V 0.572904 2.158117 76 V 0.580966 2.049118 77 V 0.588587 2.273929 78 V 0.600708 2.097781 79 V 0.605732 1.903279 80 V 0.612957 2.014899 81 V 0.614880 2.207429 82 V 0.616946 2.770560 83 V 0.629971 2.160642 84 V 0.633214 2.379159 85 V 0.656225 2.133047 86 V 0.684627 3.325608 87 V 0.698628 2.205164 88 V 0.728859 2.243874 89 V 0.759695 2.199393 90 V 0.790477 2.245567 91 V 0.809797 2.765845 92 V 0.818776 2.724466 93 V 0.824559 2.901264 94 V 0.838011 2.577293 95 V 0.844718 2.589392 96 V 0.848987 2.635388 97 V 0.872838 2.486519 98 V 0.900849 2.483256 99 V 0.901453 2.594025 100 V 0.913295 2.639575 101 V 0.926008 2.617208 102 V 0.946431 2.640017 103 V 0.948565 2.493333 104 V 0.974589 2.467202 105 V 0.993674 2.547787 106 V 1.004957 3.421125 107 V 1.015944 2.218894 108 V 1.026056 3.314938 109 V 1.049393 2.226669 110 V 1.100455 2.778752 111 V 1.127416 2.503134 112 V 1.158160 2.539460 113 V 1.174046 2.579185 114 V 1.191550 2.624686 115 V 1.224555 2.383315 116 V 1.243661 2.516678 117 V 1.312067 2.482388 118 V 1.317948 2.566491 119 V 1.330430 2.498716 120 V 1.336304 2.510193 121 V 1.353587 2.549348 122 V 1.405257 2.523815 123 V 1.417674 2.603964 124 V 1.429562 2.764595 125 V 1.442599 2.635091 126 V 1.465069 2.640866 127 V 1.477096 2.901074 128 V 1.481059 2.655341 129 V 1.490397 2.673031 130 V 1.604049 2.882282 131 V 1.642199 2.968995 132 V 1.692982 3.203103 133 V 1.755944 2.843875 134 V 1.756564 3.226380 135 V 1.780704 3.080187 136 V 1.796184 3.235052 137 V 1.811339 3.215911 138 V 1.843483 3.174989 139 V 1.857524 3.057997 140 V 1.871943 3.287692 141 V 1.882222 3.076299 142 V 1.897391 3.284267 143 V 1.924603 3.164732 144 V 1.942016 3.460148 145 V 1.945556 3.293314 146 V 1.992774 3.777952 147 V 2.001131 3.213741 148 V 2.038723 3.691561 149 V 2.053704 3.287088 150 V 2.056733 3.471247 151 V 2.101909 3.716243 152 V 2.106743 3.639967 153 V 2.168376 3.386281 154 V 2.175631 3.613315 155 V 2.231060 3.498279 156 V 2.236804 3.687726 157 V 2.239323 3.534169 158 V 2.253642 3.511308 159 V 2.262952 3.745494 160 V 2.286178 3.804727 161 V 2.335653 3.622631 162 V 2.374780 3.651907 163 V 2.394082 3.846462 164 V 2.416429 4.198594 165 V 2.480820 4.199099 166 V 2.499466 3.784216 167 V 2.536019 3.811266 168 V 2.579939 4.308216 169 V 2.605291 4.204876 170 V 2.644112 3.922607 171 V 2.660246 4.474275 172 V 2.664734 3.961926 173 V 2.673667 4.508716 174 V 2.747328 4.514967 175 V 2.788644 4.660999 176 V 2.798844 4.532815 177 V 2.820921 4.609328 178 V 2.913731 4.676301 179 V 2.945213 4.796623 180 V 2.979794 5.060724 181 V 3.136671 5.011487 182 V 3.197333 5.139716 183 V 3.211499 5.043238 184 V 3.453280 5.317992 185 V 3.942349 10.267323 186 V 4.027384 10.359099 187 V 4.076385 10.199352 188 V 4.108226 10.204090 189 V 4.178148 10.333643 190 V 4.202699 10.466519 191 V 4.281663 10.493249 192 V 4.322189 10.261021 193 V 4.416918 10.337542 194 V 4.501223 10.906871 195 V 4.680687 10.696200 196 V 4.798084 10.815016 Total kinetic energy from orbitals= 5.313534792077D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/112094/Gau-3255.EIn" output file "/scratch/webmo-13362/112094/Gau-3255.EOu" message file "/scratch/webmo-13362/112094/Gau-3255.EMs" fchk file "/scratch/webmo-13362/112094/Gau-3255.EFC" mat. el file "/scratch/webmo-13362/112094/Gau-3255.EUF" Writing Wrt12E file "/scratch/webmo-13362/112094/Gau-3255.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 19306 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C10H8O2 2-acylbenzofuran NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 2.00000 -10.18953 2 C 1 s Val( 2s) 1.13549 -0.20589 3 C 1 s Ryd( 3s) 0.00027 1.48333 4 C 1 s Ryd( 4s) 0.00002 4.07447 5 C 1 px Val( 2p) 1.10822 -0.07816 6 C 1 px Ryd( 3p) 0.00116 0.55532 7 C 1 py Val( 2p) 1.26254 -0.09521 8 C 1 py Ryd( 3p) 0.00202 0.69888 9 C 1 pz Val( 2p) 1.24757 -0.10037 10 C 1 pz Ryd( 3p) 0.00016 0.62860 11 C 1 dxy Ryd( 3d) 0.00072 2.11553 12 C 1 dxz Ryd( 3d) 0.00021 1.82693 13 C 1 dyz Ryd( 3d) 0.00133 2.08577 14 C 1 dx2y2 Ryd( 3d) 0.00096 2.13315 15 C 1 dz2 Ryd( 3d) 0.00093 2.10394 16 C 2 s Cor( 1s) 2.00000 -10.28233 17 C 2 s Val( 2s) 0.85086 -0.10680 18 C 2 s Ryd( 3s) 0.00397 1.43488 19 C 2 s Ryd( 4s) 0.00021 3.55371 20 C 2 px Val( 2p) 0.99730 -0.02411 21 C 2 px Ryd( 3p) 0.00513 0.90949 22 C 2 py Val( 2p) 0.83305 0.03224 23 C 2 py Ryd( 3p) 0.01558 0.73656 24 C 2 pz Val( 2p) 0.76821 -0.11554 25 C 2 pz Ryd( 3p) 0.00159 0.62468 26 C 2 dxy Ryd( 3d) 0.00271 2.44442 27 C 2 dxz Ryd( 3d) 0.00066 1.90141 28 C 2 dyz Ryd( 3d) 0.00175 2.06328 29 C 2 dx2y2 Ryd( 3d) 0.00231 2.45657 30 C 2 dz2 Ryd( 3d) 0.00036 2.28911 31 C 3 s Cor( 1s) 2.00000 -10.25294 32 C 3 s Val( 2s) 0.89027 -0.11525 33 C 3 s Ryd( 3s) 0.00177 1.02678 34 C 3 s Ryd( 4s) 0.00015 4.15904 35 C 3 px Val( 2p) 1.03710 -0.02746 36 C 3 px Ryd( 3p) 0.00752 0.99534 37 C 3 py Val( 2p) 0.77808 -0.01013 38 C 3 py Ryd( 3p) 0.00623 1.13016 39 C 3 pz Val( 2p) 1.06525 -0.13499 40 C 3 pz Ryd( 3p) 0.00115 0.65374 41 C 3 dxy Ryd( 3d) 0.00172 2.46547 42 C 3 dxz Ryd( 3d) 0.00086 1.93834 43 C 3 dyz Ryd( 3d) 0.00103 1.94296 44 C 3 dx2y2 Ryd( 3d) 0.00137 2.49723 45 C 3 dz2 Ryd( 3d) 0.00062 2.31796 46 C 4 s Cor( 1s) 2.00000 -10.20688 47 C 4 s Val( 2s) 0.96897 -0.09894 48 C 4 s Ryd( 3s) 0.00042 1.26268 49 C 4 s Ryd( 4s) 0.00007 4.09141 50 C 4 px Val( 2p) 1.11676 -0.04092 51 C 4 px Ryd( 3p) 0.00333 0.82906 52 C 4 py Val( 2p) 1.13583 -0.03851 53 C 4 py Ryd( 3p) 0.00445 0.95971 54 C 4 pz Val( 2p) 0.99808 -0.11735 55 C 4 pz Ryd( 3p) 0.00052 0.60383 56 C 4 dxy Ryd( 3d) 0.00081 2.30468 57 C 4 dxz Ryd( 3d) 0.00076 1.89347 58 C 4 dyz Ryd( 3d) 0.00048 1.84400 59 C 4 dx2y2 Ryd( 3d) 0.00096 2.40789 60 C 4 dz2 Ryd( 3d) 0.00077 2.32620 61 C 5 s Cor( 1s) 2.00000 -10.20730 62 C 5 s Val( 2s) 0.88265 -0.06264 63 C 5 s Ryd( 3s) 0.00060 1.10720 64 C 5 s Ryd( 4s) 0.00007 4.22073 65 C 5 px Val( 2p) 1.10557 -0.02945 66 C 5 px Ryd( 3p) 0.00542 1.13233 67 C 5 py Val( 2p) 1.08220 -0.03055 68 C 5 py Ryd( 3p) 0.00405 1.14313 69 C 5 pz Val( 2p) 1.04840 -0.11083 70 C 5 pz Ryd( 3p) 0.00025 0.68766 71 C 5 dxy Ryd( 3d) 0.00091 2.53153 72 C 5 dxz Ryd( 3d) 0.00064 1.92632 73 C 5 dyz Ryd( 3d) 0.00066 1.90286 74 C 5 dx2y2 Ryd( 3d) 0.00064 2.40936 75 C 5 dz2 Ryd( 3d) 0.00059 2.35245 76 C 6 s Cor( 1s) 2.00000 -10.20487 77 C 6 s Val( 2s) 0.95318 -0.09001 78 C 6 s Ryd( 3s) 0.00053 1.46041 79 C 6 s Ryd( 4s) 0.00005 3.81898 80 C 6 px Val( 2p) 1.15513 -0.03867 81 C 6 px Ryd( 3p) 0.00452 0.99785 82 C 6 py Val( 2p) 1.09417 -0.01735 83 C 6 py Ryd( 3p) 0.00310 0.81684 84 C 6 pz Val( 2p) 0.99204 -0.11029 85 C 6 pz Ryd( 3p) 0.00077 0.61722 86 C 6 dxy Ryd( 3d) 0.00103 2.35254 87 C 6 dxz Ryd( 3d) 0.00037 1.83474 88 C 6 dyz Ryd( 3d) 0.00055 1.90532 89 C 6 dx2y2 Ryd( 3d) 0.00077 2.38091 90 C 6 dz2 Ryd( 3d) 0.00070 2.28375 91 C 7 s Cor( 1s) 2.00000 -10.19925 92 C 7 s Val( 2s) 0.96429 -0.10126 93 C 7 s Ryd( 3s) 0.00040 1.28874 94 C 7 s Ryd( 4s) 0.00005 3.98822 95 C 7 px Val( 2p) 1.15890 -0.04169 96 C 7 px Ryd( 3p) 0.00470 1.00201 97 C 7 py Val( 2p) 1.09725 -0.01604 98 C 7 py Ryd( 3p) 0.00414 0.81146 99 C 7 pz Val( 2p) 1.01662 -0.10946 100 C 7 pz Ryd( 3p) 0.00079 0.61806 101 C 7 dxy Ryd( 3d) 0.00098 2.35148 102 C 7 dxz Ryd( 3d) 0.00036 1.82316 103 C 7 dyz Ryd( 3d) 0.00053 1.89913 104 C 7 dx2y2 Ryd( 3d) 0.00083 2.36302 105 C 7 dz2 Ryd( 3d) 0.00075 2.23434 106 C 8 s Cor( 1s) 2.00000 -10.20470 107 C 8 s Val( 2s) 0.96671 -0.10649 108 C 8 s Ryd( 3s) 0.00037 1.27013 109 C 8 s Ryd( 4s) 0.00006 3.99915 110 C 8 px Val( 2p) 1.05316 -0.00501 111 C 8 px Ryd( 3p) 0.00354 0.69611 112 C 8 py Val( 2p) 1.19700 -0.05652 113 C 8 py Ryd( 3p) 0.00524 1.11051 114 C 8 pz Val( 2p) 0.99603 -0.11188 115 C 8 pz Ryd( 3p) 0.00080 0.61549 116 C 8 dxy Ryd( 3d) 0.00076 2.36220 117 C 8 dxz Ryd( 3d) 0.00060 1.93549 118 C 8 dyz Ryd( 3d) 0.00033 1.78001 119 C 8 dx2y2 Ryd( 3d) 0.00106 2.35018 120 C 8 dz2 Ryd( 3d) 0.00075 2.23254 121 C 9 s Cor( 1s) 2.00000 -10.20539 122 C 9 s Val( 2s) 0.96259 -0.10074 123 C 9 s Ryd( 3s) 0.00067 1.37456 124 C 9 s Ryd( 4s) 0.00006 3.90558 125 C 9 px Val( 2p) 1.18641 -0.05271 126 C 9 px Ryd( 3p) 0.00486 1.02494 127 C 9 py Val( 2p) 1.08251 -0.02384 128 C 9 py Ryd( 3p) 0.00399 0.76465 129 C 9 pz Val( 2p) 1.02942 -0.11591 130 C 9 pz Ryd( 3p) 0.00083 0.61404 131 C 9 dxy Ryd( 3d) 0.00072 2.35391 132 C 9 dxz Ryd( 3d) 0.00048 1.82651 133 C 9 dyz Ryd( 3d) 0.00052 1.90434 134 C 9 dx2y2 Ryd( 3d) 0.00102 2.37629 135 C 9 dz2 Ryd( 3d) 0.00074 2.28565 136 C 10 s Cor( 1s) 2.00000 -10.25608 137 C 10 s Val( 2s) 0.83180 -0.07999 138 C 10 s Ryd( 3s) 0.00185 1.13980 139 C 10 s Ryd( 4s) 0.00014 4.08599 140 C 10 px Val( 2p) 0.82946 -0.00532 141 C 10 px Ryd( 3p) 0.00762 0.92247 142 C 10 py Val( 2p) 0.98477 -0.00996 143 C 10 py Ryd( 3p) 0.00356 1.12110 144 C 10 pz Val( 2p) 1.00506 -0.12652 145 C 10 pz Ryd( 3p) 0.00075 0.65022 146 C 10 dxy Ryd( 3d) 0.00169 2.51089 147 C 10 dxz Ryd( 3d) 0.00106 1.93976 148 C 10 dyz Ryd( 3d) 0.00113 1.96504 149 C 10 dx2y2 Ryd( 3d) 0.00133 2.49043 150 C 10 dz2 Ryd( 3d) 0.00059 2.35558 151 O 11 s Cor( 1s) 2.00000 -19.22318 152 O 11 s Val( 2s) 1.59084 -0.72341 153 O 11 s Ryd( 3s) 0.00033 2.26076 154 O 11 s Ryd( 4s) 0.00006 3.89297 155 O 11 px Val( 2p) 1.72098 -0.35501 156 O 11 px Ryd( 3p) 0.00178 1.25209 157 O 11 py Val( 2p) 1.40471 -0.31126 158 O 11 py Ryd( 3p) 0.00102 1.49266 159 O 11 pz Val( 2p) 1.73320 -0.33472 160 O 11 pz Ryd( 3p) 0.00108 1.01844 161 O 11 dxy Ryd( 3d) 0.00263 2.53970 162 O 11 dxz Ryd( 3d) 0.00261 1.86362 163 O 11 dyz Ryd( 3d) 0.00059 1.90315 164 O 11 dx2y2 Ryd( 3d) 0.00200 2.27533 165 O 11 dz2 Ryd( 3d) 0.00161 2.18666 166 H 12 s Val( 1s) 0.74401 0.09583 167 H 12 s Ryd( 2s) 0.00094 0.57111 168 H 13 s Val( 1s) 0.75428 0.09886 169 H 13 s Ryd( 2s) 0.00068 0.57713 170 H 14 s Val( 1s) 0.75423 0.10149 171 H 14 s Ryd( 2s) 0.00071 0.57865 172 H 15 s Val( 1s) 0.75253 0.09721 173 H 15 s Ryd( 2s) 0.00081 0.56825 174 H 16 s Val( 1s) 0.72861 0.11014 175 H 16 s Ryd( 2s) 0.00075 0.55258 176 O 17 s Cor( 1s) 2.00000 -19.13753 177 O 17 s Val( 2s) 1.69970 -0.66056 178 O 17 s Ryd( 3s) 0.00035 1.83475 179 O 17 s Ryd( 4s) 0.00002 3.66959 180 O 17 px Val( 2p) 1.84445 -0.25435 181 O 17 px Ryd( 3p) 0.00201 1.20168 182 O 17 py Val( 2p) 1.62147 -0.27043 183 O 17 py Ryd( 3p) 0.00044 1.21784 184 O 17 pz Val( 2p) 1.35480 -0.23613 185 O 17 pz Ryd( 3p) 0.00050 1.02458 186 O 17 dxy Ryd( 3d) 0.00355 2.29106 187 O 17 dxz Ryd( 3d) 0.00049 1.85082 188 O 17 dyz Ryd( 3d) 0.00321 1.98241 189 O 17 dx2y2 Ryd( 3d) 0.00349 2.32610 190 O 17 dz2 Ryd( 3d) 0.00106 2.08020 191 H 18 s Val( 1s) 0.74124 0.10667 192 H 18 s Ryd( 2s) 0.00139 0.65246 193 H 19 s Val( 1s) 0.74329 0.08767 194 H 19 s Ryd( 2s) 0.00074 0.65593 195 H 20 s Val( 1s) 0.74329 0.08767 196 H 20 s Ryd( 2s) 0.00074 0.65593 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.76159 2.00000 4.75382 0.00778 6.76159 C 2 0.51630 2.00000 3.44942 0.03428 5.48370 C 3 0.20689 2.00000 3.77070 0.02242 5.79311 C 4 -0.23220 2.00000 4.21963 0.01257 6.23220 C 5 -0.13265 2.00000 4.11882 0.01384 6.13265 C 6 -0.20691 2.00000 4.19453 0.01238 6.20691 C 7 -0.25060 2.00000 4.23707 0.01354 6.25060 C 8 -0.22641 2.00000 4.21290 0.01351 6.22641 C 9 -0.27483 2.00000 4.26094 0.01389 6.27483 C 10 0.32917 2.00000 3.65110 0.01972 5.67083 O 11 -0.46341 2.00000 6.44972 0.01369 8.46341 H 12 0.25505 0.00000 0.74401 0.00094 0.74495 H 13 0.24504 0.00000 0.75428 0.00068 0.75496 H 14 0.24506 0.00000 0.75423 0.00071 0.75494 H 15 0.24666 0.00000 0.75253 0.00081 0.75334 H 16 0.27065 0.00000 0.72861 0.00075 0.72935 O 17 -0.53553 2.00000 6.52042 0.01511 8.53553 H 18 0.25737 0.00000 0.74124 0.00139 0.74263 H 19 0.25597 0.00000 0.74329 0.00074 0.74403 H 20 0.25597 0.00000 0.74329 0.00074 0.74403 ==================================================================== * Total * 0.00000 23.99997 59.80054 0.19949 84.00000 Natural Population --------------------------------------------------------- Core 23.99997 ( 99.9999% of 24) Valence 59.80054 ( 99.6676% of 60) Natural Minimal Basis 83.80051 ( 99.7625% of 84) Natural Rydberg Basis 0.19949 ( 0.2375% of 84) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.14)2p( 3.62) C 2 [core]2s( 0.85)2p( 2.60)3p( 0.02)3d( 0.01) C 3 [core]2s( 0.89)2p( 2.88)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 5 [core]2s( 0.88)2p( 3.24)3p( 0.01) C 6 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 7 [core]2s( 0.96)2p( 3.27)3p( 0.01) C 8 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 9 [core]2s( 0.96)2p( 3.30)3p( 0.01) C 10 [core]2s( 0.83)2p( 2.82)3p( 0.01)3d( 0.01) O 11 [core]2s( 1.59)2p( 4.86)3d( 0.01) H 12 1s( 0.74) H 13 1s( 0.75) H 14 1s( 0.75) H 15 1s( 0.75) H 16 1s( 0.73) O 17 [core]2s( 1.70)2p( 4.82)3d( 0.01) H 18 1s( 0.74) H 19 1s( 0.74) H 20 1s( 0.74) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 77.46814 6.53186 12 21 0 9 8 8 2 2 1.88 79.48606 4.51394 12 23 0 7 4 5 3 2 1.82 79.48606 4.51394 12 23 0 7 4 5 4 2 1.80 80.22816 3.77184 12 24 0 6 3 5 5 2 1.77 80.22816 3.77184 12 24 0 6 3 5 6 2 1.73 80.04987 3.95013 12 23 0 7 3 5 7 2 1.71 80.75043 3.24957 12 24 0 6 2 5 8 2 1.70 81.42848 2.57152 12 25 0 5 1 5 9 2 1.62 81.42848 2.57152 12 25 0 5 1 5 10 2 1.59 81.97082 2.02918 12 26 0 4 0 5 11 2 1.50 81.97082 2.02918 12 26 0 4 0 5 12 2 1.47 81.97082 2.02918 12 26 0 4 0 5 13 2 1.40 81.97082 2.02918 12 26 0 4 0 5 14 2 1.59 81.97082 2.02918 12 26 0 4 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 23.99997 (100.000% of 24) Valence Lewis 57.97085 ( 96.618% of 60) ================== ============================= Total Lewis 81.97082 ( 97.584% of 84) ----------------------------------------------------- Valence non-Lewis 1.90441 ( 2.267% of 84) Rydberg non-Lewis 0.12477 ( 0.149% of 84) ================== ============================= Total non-Lewis 2.02918 ( 2.416% of 84) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) 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) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) C 10 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 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 12. (2.00000) CR ( 1) O 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.96996) LP ( 1) O 11 s( 37.46%)p 1.67( 62.46%)d 0.00( 0.09%) 0.0000 0.6120 -0.0001 -0.0007 -0.7697 0.0045 0.1791 0.0007 0.0000 0.0000 0.0120 0.0000 0.0000 -0.0241 0.0122 14. (1.73582) LP ( 2) O 11 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 0.0032 0.0000 0.0377 -0.0089 0.0000 0.0000 15. (1.97933) LP ( 1) O 17 s( 58.37%)p 0.71( 41.58%)d 0.00( 0.05%) 0.0000 0.7640 0.0065 -0.0002 0.2414 -0.0001 -0.5980 -0.0006 0.0000 0.0000 0.0118 0.0000 0.0000 0.0129 0.0122 16. (1.88614) LP ( 2) O 17 s( 0.01%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0084 -0.0033 -0.0003 -0.9300 -0.0112 -0.3648 -0.0050 0.0000 0.0000 -0.0318 0.0000 0.0000 0.0273 0.0000 17. (1.99122) BD ( 1) C 1- C 2 ( 50.58%) 0.7112* C 1 s( 26.98%)p 2.70( 72.96%)d 0.00( 0.07%) 0.0000 0.5194 0.0005 -0.0025 0.8399 -0.0028 -0.1548 -0.0093 0.0000 0.0000 -0.0067 0.0000 0.0000 0.0223 -0.0115 ( 49.42%) 0.7030* C 2 s( 35.04%)p 1.85( 64.91%)d 0.00( 0.05%) 0.0000 0.5917 0.0177 0.0013 -0.7965 0.0034 0.1188 -0.0252 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0175 -0.0087 18. (1.98863) BD ( 1) C 1- H 18 ( 62.87%) 0.7929* C 1 s( 25.02%)p 2.99( 74.91%)d 0.00( 0.08%) 0.0000 0.5002 -0.0019 0.0004 -0.4456 -0.0073 -0.7419 0.0090 0.0000 0.0000 0.0188 0.0000 0.0000 -0.0139 -0.0148 ( 37.13%) 0.6093* H 18 s(100.00%) 1.0000 0.0011 19. (1.97372) BD ( 1) C 1- H 19 ( 62.53%) 0.7907* C 1 s( 23.99%)p 3.17( 75.93%)d 0.00( 0.08%) 0.0000 0.4897 -0.0004 0.0008 -0.2177 -0.0144 0.4607 -0.0018 0.7067 0.0000 -0.0059 -0.0056 0.0228 -0.0063 0.0141 ( 37.47%) 0.6121* H 19 s(100.00%) 1.0000 0.0008 20. (1.97372) BD ( 1) C 1- H 20 ( 62.53%) 0.7907* C 1 s( 23.99%)p 3.17( 75.93%)d 0.00( 0.08%) 0.0000 0.4897 -0.0004 0.0008 -0.2177 -0.0144 0.4607 -0.0018 -0.7067 0.0000 -0.0059 0.0056 -0.0228 -0.0063 0.0141 ( 37.47%) 0.6121* H 20 s(100.00%) 1.0000 0.0008 21. (1.98383) BD ( 1) C 2- C 3 ( 47.70%) 0.6906* C 2 s( 33.50%)p 1.98( 66.44%)d 0.00( 0.07%) 0.0000 0.5787 0.0097 0.0015 0.5233 0.0043 0.6248 -0.0110 0.0000 0.0000 0.0228 0.0000 0.0000 -0.0067 -0.0107 ( 52.30%) 0.7232* C 3 s( 36.72%)p 1.72( 63.23%)d 0.00( 0.05%) 0.0000 0.6059 0.0027 -0.0005 -0.5181 0.0099 -0.6029 0.0184 0.0000 0.0000 0.0202 0.0000 0.0000 -0.0001 -0.0089 22. (1.99448) BD ( 1) C 2- O 17 ( 34.55%) 0.5878* C 2 s( 31.26%)p 2.19( 68.58%)d 0.01( 0.16%) 0.0000 0.5576 -0.0406 -0.0059 0.3008 0.0168 -0.7686 -0.0653 0.0000 0.0000 -0.0268 0.0000 0.0000 -0.0244 -0.0162 ( 65.45%) 0.8090* O 17 s( 41.60%)p 1.40( 58.11%)d 0.01( 0.29%) 0.0000 0.6449 -0.0118 0.0005 -0.2732 0.0066 0.7116 -0.0092 0.0000 0.0000 -0.0319 0.0000 0.0000 -0.0361 -0.0241 23. (1.96993) BD ( 2) C 2- O 17 ( 33.74%) 0.5808* C 2 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0361 0.0000 0.0207 -0.0415 0.0000 0.0000 ( 66.26%) 0.8140* O 17 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 -0.0128 0.0000 -0.0188 0.0492 0.0000 0.0000 24. (1.98061) BD ( 1) C 3- C 4 ( 50.24%) 0.7088* C 3 s( 40.18%)p 1.49( 59.77%)d 0.00( 0.05%) 0.0000 0.6339 -0.0020 -0.0001 0.7721 0.0068 -0.0269 -0.0274 0.0000 0.0000 0.0034 0.0000 0.0000 0.0191 -0.0120 ( 49.76%) 0.7054* C 4 s( 34.12%)p 1.93( 65.80%)d 0.00( 0.08%) 0.0000 0.5841 -0.0073 0.0019 -0.8043 -0.0056 -0.1001 -0.0327 0.0000 0.0000 -0.0032 0.0000 0.0000 0.0219 -0.0178 25. (1.80764) BD ( 2) C 3- C 4 ( 52.15%) 0.7221* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0097 0.0000 0.0199 -0.0004 0.0000 0.0000 ( 47.85%) 0.6918* C 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0068 0.0000 -0.0282 0.0092 0.0000 0.0000 26. (1.98742) BD ( 1) C 3- O 11 ( 30.99%) 0.5567* C 3 s( 23.03%)p 3.33( 76.76%)d 0.01( 0.22%) 0.0000 0.4796 -0.0155 0.0031 -0.3645 -0.0574 0.7943 0.0207 0.0000 0.0000 -0.0290 0.0000 0.0000 -0.0267 -0.0249 ( 69.01%) 0.8307* O 11 s( 30.31%)p 2.29( 69.55%)d 0.00( 0.15%) 0.0000 0.5505 -0.0003 0.0009 0.2521 -0.0129 -0.7948 -0.0040 0.0000 0.0000 -0.0304 0.0000 0.0000 -0.0090 -0.0217 27. (1.96906) BD ( 1) C 4- C 5 ( 48.63%) 0.6974* C 4 s( 32.93%)p 2.04( 67.01%)d 0.00( 0.06%) 0.0000 0.5738 -0.0032 0.0021 0.3232 0.0327 0.7513 -0.0099 0.0000 0.0000 0.0065 0.0000 0.0000 -0.0179 -0.0169 ( 51.37%) 0.7167* C 5 s( 33.02%)p 2.03( 66.93%)d 0.00( 0.05%) 0.0000 0.5746 0.0003 0.0010 -0.0918 0.0351 -0.8122 0.0009 0.0000 0.0000 0.0098 0.0000 0.0000 -0.0131 -0.0139 28. (1.98080) BD ( 1) C 4- H 16 ( 63.63%) 0.7977* C 4 s( 32.80%)p 2.05( 67.14%)d 0.00( 0.06%) 0.0000 0.5727 0.0066 -0.0032 0.4971 -0.0044 -0.6513 0.0014 0.0000 0.0000 -0.0189 0.0000 0.0000 -0.0070 -0.0140 ( 36.37%) 0.6031* H 16 s(100.00%) 1.0000 0.0020 29. (1.97595) BD ( 1) C 5- C 6 ( 51.94%) 0.7207* C 5 s( 37.10%)p 1.69( 62.86%)d 0.00( 0.04%) 0.0000 0.6090 -0.0065 -0.0015 0.7103 0.0134 0.3515 -0.0217 0.0000 0.0000 0.0148 0.0000 0.0000 0.0066 -0.0121 ( 48.06%) 0.6933* C 6 s( 34.52%)p 1.90( 65.42%)d 0.00( 0.07%) 0.0000 0.5875 -0.0072 0.0019 -0.6739 0.0067 -0.4464 -0.0283 0.0000 0.0000 0.0171 0.0000 0.0000 0.0105 -0.0161 30. (1.97115) BD ( 1) C 5- C 10 ( 50.79%) 0.7127* C 5 s( 29.72%)p 2.36( 70.21%)d 0.00( 0.07%) 0.0000 0.5451 0.0051 0.0003 -0.6973 0.0038 0.4646 0.0047 0.0000 0.0000 -0.0157 0.0000 0.0000 0.0110 -0.0177 ( 49.21%) 0.7015* C 10 s( 36.02%)p 1.77( 63.92%)d 0.00( 0.06%) 0.0000 0.5999 0.0165 -0.0011 0.6968 -0.0034 -0.3917 0.0136 0.0000 0.0000 -0.0185 0.0000 0.0000 0.0071 -0.0130 31. (1.59082) BD ( 2) C 5- C 10 ( 51.92%) 0.7206* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0008 0.0000 -0.0154 0.0095 0.0000 0.0000 ( 48.08%) 0.6934* C 10 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0062 0.0000 0.0164 -0.0058 0.0000 0.0000 32. (1.97982) BD ( 1) C 6- C 7 ( 50.32%) 0.7094* C 6 s( 36.02%)p 1.77( 63.92%)d 0.00( 0.06%) 0.0000 0.6001 -0.0100 -0.0010 -0.0061 0.0346 0.7986 0.0156 0.0000 0.0000 -0.0046 0.0000 0.0000 -0.0183 -0.0151 ( 49.68%) 0.7048* C 7 s( 35.87%)p 1.79( 64.07%)d 0.00( 0.07%) 0.0000 0.5988 -0.0080 0.0009 0.0472 0.0350 -0.7981 -0.0145 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0199 -0.0161 33. (1.71783) BD ( 2) C 6- C 7 ( 49.13%) 0.7010* 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 -0.0112 0.0197 0.0000 0.0000 ( 50.87%) 0.7132* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0166 0.0000 -0.0092 -0.0190 0.0000 0.0000 34. (1.98280) BD ( 1) C 6- H 15 ( 62.45%) 0.7903* C 6 s( 29.38%)p 2.40( 70.55%)d 0.00( 0.07%) 0.0000 0.5418 0.0133 -0.0007 0.7377 -0.0064 -0.4014 0.0089 0.0000 0.0000 -0.0188 0.0000 0.0000 0.0114 -0.0153 ( 37.55%) 0.6128* H 15 s(100.00%) 1.0000 0.0014 35. (1.98134) BD ( 1) C 7- C 8 ( 49.89%) 0.7064* C 7 s( 35.06%)p 1.85( 64.88%)d 0.00( 0.06%) 0.0000 0.5920 -0.0077 0.0006 -0.6967 0.0017 0.4025 0.0377 0.0000 0.0000 -0.0153 0.0000 0.0000 0.0119 -0.0158 ( 50.11%) 0.7079* C 8 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 0.5952 -0.0067 0.0010 0.7071 0.0286 -0.3793 0.0218 0.0000 0.0000 -0.0174 0.0000 0.0000 0.0083 -0.0156 36. (1.98260) BD ( 1) C 7- H 14 ( 62.32%) 0.7894* C 7 s( 28.99%)p 2.45( 70.94%)d 0.00( 0.07%) 0.0000 0.5383 0.0129 -0.0012 0.7145 -0.0096 0.4457 -0.0069 0.0000 0.0000 0.0199 0.0000 0.0000 0.0099 -0.0160 ( 37.68%) 0.6139* H 14 s(100.00%) 1.0000 0.0010 37. (1.97560) BD ( 1) C 8- C 9 ( 49.38%) 0.7027* C 8 s( 35.54%)p 1.81( 64.40%)d 0.00( 0.07%) 0.0000 0.5961 -0.0077 0.0011 -0.7055 -0.0296 -0.3806 0.0223 0.0000 0.0000 0.0179 0.0000 0.0000 0.0087 -0.0161 ( 50.62%) 0.7115* C 9 s( 35.85%)p 1.79( 64.10%)d 0.00( 0.06%) 0.0000 0.5986 -0.0111 -0.0006 0.6800 -0.0028 0.4210 0.0368 0.0000 0.0000 0.0130 0.0000 0.0000 0.0128 -0.0155 38. (1.70814) BD ( 2) C 8- C 9 ( 48.80%) 0.6985* 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 0.9996 -0.0153 0.0000 -0.0124 -0.0179 0.0000 0.0000 ( 51.20%) 0.7156* C 9 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 0.9996 -0.0147 0.0000 0.0227 -0.0024 0.0000 0.0000 39. (1.98276) BD ( 1) C 8- H 13 ( 62.31%) 0.7894* C 8 s( 28.94%)p 2.45( 70.98%)d 0.00( 0.08%) 0.0000 0.5378 0.0119 -0.0016 -0.0004 -0.0001 0.8425 -0.0101 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0224 -0.0160 ( 37.69%) 0.6139* H 13 s(100.00%) 1.0000 0.0009 40. (1.97888) BD ( 1) C 9- C 10 ( 48.95%) 0.6997* C 9 s( 33.95%)p 1.94( 65.98%)d 0.00( 0.07%) 0.0000 0.5826 -0.0063 0.0019 -0.0101 -0.0326 -0.8115 -0.0104 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.0210 -0.0170 ( 51.05%) 0.7145* C 10 s( 39.40%)p 1.54( 60.55%)d 0.00( 0.04%) 0.0000 0.6277 -0.0056 -0.0006 -0.1076 -0.0310 0.7700 -0.0088 0.0000 0.0000 -0.0061 0.0000 0.0000 -0.0168 -0.0097 41. (1.98154) BD ( 1) C 9- H 12 ( 62.86%) 0.7929* C 9 s( 30.12%)p 2.32( 69.82%)d 0.00( 0.07%) 0.0000 0.5486 0.0136 -0.0011 -0.7321 0.0102 0.4025 -0.0016 0.0000 0.0000 -0.0166 0.0000 0.0000 0.0128 -0.0151 ( 37.14%) 0.6094* H 12 s(100.00%) 1.0000 0.0016 42. (1.98931) BD ( 1) C 10- O 11 ( 31.48%) 0.5610* C 10 s( 24.36%)p 3.10( 75.44%)d 0.01( 0.20%) 0.0000 0.4930 -0.0221 0.0038 -0.7064 -0.0521 -0.5025 0.0134 0.0000 0.0000 0.0379 0.0000 0.0000 0.0085 -0.0228 ( 68.52%) 0.8278* O 11 s( 32.19%)p 2.10( 67.66%)d 0.00( 0.16%) 0.0000 0.5673 -0.0012 0.0006 0.5850 -0.0118 0.5780 0.0117 0.0000 0.0000 0.0261 0.0000 0.0000 0.0198 -0.0220 ---------------- non-Lewis ---------------------------------------------------- 43. (0.05366) BD*( 1) C 1- C 2 ( 49.42%) 0.7030* C 1 s( 26.98%)p 2.70( 72.96%)d 0.00( 0.07%) 0.0000 -0.5194 -0.0005 0.0025 -0.8399 0.0028 0.1548 0.0093 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0223 0.0115 ( 50.58%) -0.7112* C 2 s( 35.04%)p 1.85( 64.91%)d 0.00( 0.05%) 0.0000 -0.5917 -0.0177 -0.0013 0.7965 -0.0034 -0.1188 0.0252 0.0000 0.0000 0.0106 0.0000 0.0000 -0.0175 0.0087 44. (0.00468) BD*( 1) C 1- H 18 ( 37.13%) 0.6093* C 1 s( 25.02%)p 2.99( 74.91%)d 0.00( 0.08%) 0.0000 -0.5002 0.0019 -0.0004 0.4456 0.0073 0.7419 -0.0090 0.0000 0.0000 -0.0188 0.0000 0.0000 0.0139 0.0148 ( 62.87%) -0.7929* H 18 s(100.00%) -1.0000 -0.0011 45. (0.00589) BD*( 1) C 1- H 19 ( 37.47%) 0.6121* C 1 s( 23.99%)p 3.17( 75.93%)d 0.00( 0.08%) 0.0000 -0.4897 0.0004 -0.0008 0.2177 0.0144 -0.4607 0.0018 -0.7067 0.0000 0.0059 0.0056 -0.0228 0.0063 -0.0141 ( 62.53%) -0.7907* H 19 s(100.00%) -1.0000 -0.0008 46. (0.00589) BD*( 1) C 1- H 20 ( 37.47%) 0.6121* C 1 s( 23.99%)p 3.17( 75.93%)d 0.00( 0.08%) 0.0000 -0.4897 0.0004 -0.0008 0.2177 0.0144 -0.4607 0.0018 0.7067 0.0000 0.0059 -0.0056 0.0228 0.0063 -0.0141 ( 62.53%) -0.7907* H 20 s(100.00%) -1.0000 -0.0008 47. (0.06699) BD*( 1) C 2- C 3 ( 52.30%) 0.7232* C 2 s( 33.50%)p 1.98( 66.44%)d 0.00( 0.07%) 0.0000 -0.5787 -0.0097 -0.0015 -0.5233 -0.0043 -0.6248 0.0110 0.0000 0.0000 -0.0228 0.0000 0.0000 0.0067 0.0107 ( 47.70%) -0.6906* C 3 s( 36.72%)p 1.72( 63.23%)d 0.00( 0.05%) 0.0000 -0.6059 -0.0027 0.0005 0.5181 -0.0099 0.6029 -0.0184 0.0000 0.0000 -0.0202 0.0000 0.0000 0.0001 0.0089 48. (0.00996) BD*( 1) C 2- O 17 ( 65.45%) 0.8090* C 2 s( 31.26%)p 2.19( 68.58%)d 0.01( 0.16%) 0.0000 0.5576 -0.0406 -0.0059 0.3008 0.0168 -0.7686 -0.0653 0.0000 0.0000 -0.0268 0.0000 0.0000 -0.0244 -0.0162 ( 34.55%) -0.5878* O 17 s( 41.60%)p 1.40( 58.11%)d 0.01( 0.29%) 0.0000 0.6449 -0.0118 0.0005 -0.2732 0.0066 0.7116 -0.0092 0.0000 0.0000 -0.0319 0.0000 0.0000 -0.0361 -0.0241 49. (0.15776) BD*( 2) C 2- O 17 ( 66.26%) 0.8140* C 2 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0361 0.0000 0.0207 -0.0415 0.0000 0.0000 ( 33.74%) -0.5808* O 17 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 -0.0128 0.0000 -0.0188 0.0492 0.0000 0.0000 50. (0.01732) BD*( 1) C 3- C 4 ( 49.76%) 0.7054* C 3 s( 40.18%)p 1.49( 59.77%)d 0.00( 0.05%) 0.0000 0.6339 -0.0020 -0.0001 0.7721 0.0068 -0.0269 -0.0274 0.0000 0.0000 0.0034 0.0000 0.0000 0.0191 -0.0120 ( 50.24%) -0.7088* C 4 s( 34.12%)p 1.93( 65.80%)d 0.00( 0.08%) 0.0000 0.5841 -0.0073 0.0019 -0.8043 -0.0056 -0.1001 -0.0327 0.0000 0.0000 -0.0032 0.0000 0.0000 0.0219 -0.0178 51. (0.25659) BD*( 2) C 3- C 4 ( 47.85%) 0.6918* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0097 0.0000 -0.0199 0.0004 0.0000 0.0000 ( 52.15%) -0.7221* C 4 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0068 0.0000 0.0282 -0.0092 0.0000 0.0000 52. (0.03169) BD*( 1) C 3- O 11 ( 69.01%) 0.8307* C 3 s( 23.03%)p 3.33( 76.76%)d 0.01( 0.22%) 0.0000 0.4796 -0.0155 0.0031 -0.3645 -0.0574 0.7943 0.0207 0.0000 0.0000 -0.0290 0.0000 0.0000 -0.0267 -0.0249 ( 30.99%) -0.5567* O 11 s( 30.31%)p 2.29( 69.55%)d 0.00( 0.15%) 0.0000 0.5505 -0.0003 0.0009 0.2521 -0.0129 -0.7948 -0.0040 0.0000 0.0000 -0.0304 0.0000 0.0000 -0.0090 -0.0217 53. (0.01797) BD*( 1) C 4- C 5 ( 51.37%) 0.7167* C 4 s( 32.93%)p 2.04( 67.01%)d 0.00( 0.06%) 0.0000 0.5738 -0.0032 0.0021 0.3232 0.0327 0.7513 -0.0099 0.0000 0.0000 0.0065 0.0000 0.0000 -0.0179 -0.0169 ( 48.63%) -0.6974* C 5 s( 33.02%)p 2.03( 66.93%)d 0.00( 0.05%) 0.0000 0.5746 0.0003 0.0010 -0.0918 0.0351 -0.8122 0.0009 0.0000 0.0000 0.0098 0.0000 0.0000 -0.0131 -0.0139 54. (0.01274) BD*( 1) C 4- H 16 ( 36.37%) 0.6031* C 4 s( 32.80%)p 2.05( 67.14%)d 0.00( 0.06%) 0.0000 -0.5727 -0.0066 0.0032 -0.4971 0.0044 0.6513 -0.0014 0.0000 0.0000 0.0189 0.0000 0.0000 0.0070 0.0140 ( 63.63%) -0.7977* H 16 s(100.00%) -1.0000 -0.0020 55. (0.02230) BD*( 1) C 5- C 6 ( 48.06%) 0.6933* C 5 s( 37.10%)p 1.69( 62.86%)d 0.00( 0.04%) 0.0000 -0.6090 0.0065 0.0015 -0.7103 -0.0134 -0.3515 0.0217 0.0000 0.0000 -0.0148 0.0000 0.0000 -0.0066 0.0121 ( 51.94%) -0.7207* C 6 s( 34.52%)p 1.90( 65.42%)d 0.00( 0.07%) 0.0000 -0.5875 0.0072 -0.0019 0.6739 -0.0067 0.4464 0.0283 0.0000 0.0000 -0.0171 0.0000 0.0000 -0.0105 0.0161 56. (0.03151) BD*( 1) C 5- C 10 ( 49.21%) 0.7015* C 5 s( 29.72%)p 2.36( 70.21%)d 0.00( 0.07%) 0.0000 -0.5451 -0.0051 -0.0003 0.6973 -0.0038 -0.4646 -0.0047 0.0000 0.0000 0.0157 0.0000 0.0000 -0.0110 0.0177 ( 50.79%) -0.7127* C 10 s( 36.02%)p 1.77( 63.92%)d 0.00( 0.06%) 0.0000 -0.5999 -0.0165 0.0011 -0.6968 0.0034 0.3917 -0.0136 0.0000 0.0000 0.0185 0.0000 0.0000 -0.0071 0.0130 57. (0.46249) BD*( 2) C 5- C 10 ( 48.08%) 0.6934* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 -0.0008 0.0000 0.0154 -0.0095 0.0000 0.0000 ( 51.92%) -0.7206* C 10 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 0.0062 0.0000 -0.0164 0.0058 0.0000 0.0000 58. (0.01245) BD*( 1) C 6- C 7 ( 49.68%) 0.7048* C 6 s( 36.02%)p 1.77( 63.92%)d 0.00( 0.06%) 0.0000 -0.6001 0.0100 0.0010 0.0061 -0.0346 -0.7986 -0.0156 0.0000 0.0000 0.0046 0.0000 0.0000 0.0183 0.0151 ( 50.32%) -0.7094* C 7 s( 35.87%)p 1.79( 64.07%)d 0.00( 0.07%) 0.0000 -0.5988 0.0080 -0.0009 -0.0472 -0.0350 0.7981 0.0145 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0199 0.0161 59. (0.29184) BD*( 2) C 6- C 7 ( 50.87%) 0.7132* 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 -0.0112 0.0197 0.0000 0.0000 ( 49.13%) -0.7010* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0166 0.0000 -0.0092 -0.0190 0.0000 0.0000 60. (0.01290) BD*( 1) C 6- H 15 ( 37.55%) 0.6128* C 6 s( 29.38%)p 2.40( 70.55%)d 0.00( 0.07%) 0.0000 -0.5418 -0.0133 0.0007 -0.7377 0.0064 0.4014 -0.0089 0.0000 0.0000 0.0188 0.0000 0.0000 -0.0114 0.0153 ( 62.45%) -0.7903* H 15 s(100.00%) -1.0000 -0.0014 61. (0.01463) BD*( 1) C 7- C 8 ( 50.11%) 0.7079* C 7 s( 35.06%)p 1.85( 64.88%)d 0.00( 0.06%) 0.0000 -0.5920 0.0077 -0.0006 0.6967 -0.0017 -0.4025 -0.0377 0.0000 0.0000 0.0153 0.0000 0.0000 -0.0119 0.0158 ( 49.89%) -0.7064* C 8 s( 35.43%)p 1.82( 64.51%)d 0.00( 0.06%) 0.0000 -0.5952 0.0067 -0.0010 -0.7071 -0.0286 0.3793 -0.0218 0.0000 0.0000 0.0174 0.0000 0.0000 -0.0083 0.0156 62. (0.01148) BD*( 1) C 7- H 14 ( 37.68%) 0.6139* C 7 s( 28.99%)p 2.45( 70.94%)d 0.00( 0.07%) 0.0000 -0.5383 -0.0129 0.0012 -0.7145 0.0096 -0.4457 0.0069 0.0000 0.0000 -0.0199 0.0000 0.0000 -0.0099 0.0160 ( 62.32%) -0.7894* H 14 s(100.00%) -1.0000 -0.0010 63. (0.01238) BD*( 1) C 8- C 9 ( 50.62%) 0.7115* C 8 s( 35.54%)p 1.81( 64.40%)d 0.00( 0.07%) 0.0000 0.5961 -0.0077 0.0011 -0.7055 -0.0296 -0.3806 0.0223 0.0000 0.0000 0.0179 0.0000 0.0000 0.0087 -0.0161 ( 49.38%) -0.7027* C 9 s( 35.85%)p 1.79( 64.10%)d 0.00( 0.06%) 0.0000 0.5986 -0.0111 -0.0006 0.6800 -0.0028 0.4210 0.0368 0.0000 0.0000 0.0130 0.0000 0.0000 0.0128 -0.0155 64. (0.31840) BD*( 2) C 8- C 9 ( 51.20%) 0.7156* 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 0.9996 -0.0153 0.0000 -0.0124 -0.0179 0.0000 0.0000 ( 48.80%) -0.6985* C 9 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 0.9996 -0.0147 0.0000 0.0227 -0.0024 0.0000 0.0000 65. (0.01120) BD*( 1) C 8- H 13 ( 37.69%) 0.6139* C 8 s( 28.94%)p 2.45( 70.98%)d 0.00( 0.08%) 0.0000 -0.5378 -0.0119 0.0016 0.0004 0.0001 -0.8425 0.0101 0.0000 0.0000 0.0003 0.0000 0.0000 0.0224 0.0160 ( 62.31%) -0.7894* H 13 s(100.00%) -1.0000 -0.0009 66. (0.02148) BD*( 1) C 9- C 10 ( 51.05%) 0.7145* C 9 s( 33.95%)p 1.94( 65.98%)d 0.00( 0.07%) 0.0000 -0.5826 0.0063 -0.0019 0.0101 0.0326 0.8115 0.0104 0.0000 0.0000 0.0021 0.0000 0.0000 0.0210 0.0170 ( 48.95%) -0.6997* C 10 s( 39.40%)p 1.54( 60.55%)d 0.00( 0.04%) 0.0000 -0.6277 0.0056 0.0006 0.1076 0.0310 -0.7700 0.0088 0.0000 0.0000 0.0061 0.0000 0.0000 0.0168 0.0097 67. (0.01288) BD*( 1) C 9- H 12 ( 37.14%) 0.6094* C 9 s( 30.12%)p 2.32( 69.82%)d 0.00( 0.07%) 0.0000 -0.5486 -0.0136 0.0011 0.7321 -0.0102 -0.4025 0.0016 0.0000 0.0000 0.0166 0.0000 0.0000 -0.0128 0.0151 ( 62.86%) -0.7929* H 12 s(100.00%) -1.0000 -0.0016 68. (0.02735) BD*( 1) C 10- O 11 ( 68.52%) 0.8278* C 10 s( 24.36%)p 3.10( 75.44%)d 0.01( 0.20%) 0.0000 0.4930 -0.0221 0.0038 -0.7064 -0.0521 -0.5025 0.0134 0.0000 0.0000 0.0379 0.0000 0.0000 0.0085 -0.0228 ( 31.48%) -0.5610* O 11 s( 32.19%)p 2.10( 67.66%)d 0.00( 0.16%) 0.0000 0.5673 -0.0012 0.0006 0.5850 -0.0118 0.5780 0.0117 0.0000 0.0000 0.0261 0.0000 0.0000 0.0198 -0.0220 69. (0.00212) RY ( 1) C 1 s( 3.25%)p29.06( 94.39%)d 0.73( 2.36%) 0.0000 -0.0081 0.1800 0.0037 -0.0097 -0.3330 -0.0121 -0.9126 0.0000 0.0000 -0.1530 0.0000 0.0000 0.0061 0.0130 70. (0.00061) RY ( 2) C 1 s( 25.76%)p 2.20( 56.69%)d 0.68( 17.55%) 0.0000 -0.0118 0.5048 0.0518 0.0059 -0.6939 0.0040 0.2921 0.0000 0.0000 0.3667 0.0000 0.0000 0.1979 -0.0435 71. (0.00033) RY ( 3) C 1 s( 0.00%)p 1.00( 47.61%)d 1.10( 52.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 0.6898 0.0000 0.6360 -0.3455 0.0000 0.0000 72. (0.00011) RY ( 4) C 1 s( 34.55%)p 0.94( 32.54%)d 0.95( 32.90%) 0.0000 0.0119 0.5766 -0.1139 -0.0176 0.5608 -0.0009 -0.1030 0.0000 0.0000 0.1090 0.0000 0.0000 0.5228 0.2093 73. (0.00005) RY ( 5) C 1 s( 7.83%)p 1.23( 9.62%)d10.54( 82.55%) 74. (0.00001) RY ( 6) C 1 s( 0.00%)p 1.00( 8.84%)d10.31( 91.16%) 75. (0.00001) RY ( 7) C 1 s( 49.05%)p 0.03( 1.35%)d 1.01( 49.60%) 76. (0.00000) RY ( 8) C 1 s( 0.00%)p 1.00( 43.66%)d 1.29( 56.34%) 77. (0.00000) RY ( 9) C 1 s( 55.02%)p 0.04( 2.28%)d 0.78( 42.70%) 78. (0.00000) RY (10) C 1 s( 24.57%)p 0.13( 3.29%)d 2.94( 72.14%) 79. (0.01544) RY ( 1) C 2 s( 13.30%)p 6.51( 86.50%)d 0.02( 0.21%) 0.0000 0.0563 0.3589 -0.0316 0.0130 -0.3727 -0.0511 0.8505 0.0000 0.0000 -0.0144 0.0000 0.0000 -0.0408 -0.0135 80. (0.00534) RY ( 2) C 2 s( 0.44%)p99.99( 47.13%)d99.99( 52.43%) 0.0000 -0.0078 0.0464 0.0465 0.0214 -0.6279 0.0116 -0.2765 0.0000 0.0000 -0.5087 0.0000 0.0000 0.5147 -0.0263 81. (0.00246) RY ( 3) C 2 s( 0.00%)p 1.00( 46.27%)d 1.16( 53.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0582 0.6777 0.0000 -0.2263 0.6972 0.0000 0.0000 82. (0.00144) RY ( 4) C 2 s( 1.55%)p32.76( 50.92%)d30.58( 47.53%) 0.0000 0.0037 0.1174 -0.0418 0.0169 0.6684 0.0058 0.2492 0.0000 0.0000 -0.5866 0.0000 0.0000 0.3621 0.0037 83. (0.00075) RY ( 5) C 2 s( 51.89%)p 0.13( 6.80%)d 0.80( 41.31%) 0.0000 -0.0037 0.7165 -0.0741 0.0183 0.1268 -0.0406 -0.2235 0.0000 0.0000 0.4689 0.0000 0.0000 0.4386 -0.0296 84. (0.00059) RY ( 6) C 2 s( 0.00%)p 1.00( 17.61%)d 4.68( 82.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0030 -0.4196 0.0000 0.6606 0.6226 0.0000 0.0000 85. (0.00026) RY ( 7) C 2 s( 33.26%)p 0.25( 8.27%)d 1.76( 58.47%) 0.0000 -0.0213 0.5760 -0.0186 -0.0001 -0.0160 0.0138 -0.2868 0.0000 0.0000 -0.4183 0.0000 0.0000 -0.6394 -0.0311 86. (0.00015) RY ( 8) C 2 s( 97.90%)p 0.00( 0.35%)d 0.02( 1.75%) 0.0000 0.0059 0.0832 0.9859 0.0041 0.0517 -0.0110 0.0260 0.0000 0.0000 0.0240 0.0000 0.0000 0.0109 0.1297 87. (0.00004) RY ( 9) C 2 s( 0.00%)p 1.00( 36.34%)d 1.75( 63.66%) 88. (0.00000) RY (10) C 2 s( 1.87%)p 0.06( 0.11%)d52.34( 98.02%) 89. (0.00812) RY ( 1) C 3 s( 9.58%)p 9.31( 89.17%)d 0.13( 1.25%) 0.0000 0.0173 0.3083 0.0210 -0.0416 0.6722 0.0416 -0.6606 0.0000 0.0000 -0.0935 0.0000 0.0000 0.0483 0.0374 90. (0.00389) RY ( 2) C 3 s( 3.43%)p22.73( 77.85%)d 5.47( 18.72%) 0.0000 -0.0080 0.1809 0.0383 -0.0080 -0.6885 -0.0429 -0.5501 0.0000 0.0000 -0.4227 0.0000 0.0000 0.0916 0.0117 91. (0.00144) RY ( 3) C 3 s( 0.00%)p 1.00( 3.18%)d30.41( 96.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0140 0.1779 0.0000 -0.6016 0.7786 0.0000 0.0000 92. (0.00134) RY ( 4) C 3 s( 49.38%)p 0.18( 9.10%)d 0.84( 41.52%) 0.0000 0.0070 0.7026 0.0060 -0.0053 -0.0664 0.0256 0.2931 0.0000 0.0000 0.1606 0.0000 0.0000 0.6034 0.1592 93. (0.00101) RY ( 5) C 3 s( 0.00%)p 1.00( 92.26%)d 0.08( 7.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0038 0.9605 0.0000 0.2782 -0.0046 0.0000 0.0000 94. (0.00042) RY ( 6) C 3 s( 0.00%)p 1.00( 4.60%)d20.76( 95.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0167 -0.2137 0.0000 0.7485 0.6275 0.0000 0.0000 95. (0.00041) RY ( 7) C 3 s( 38.90%)p 0.13( 5.11%)d 1.44( 55.99%) 0.0000 -0.0016 -0.4061 0.4734 -0.0102 0.1889 -0.0032 0.1238 0.0000 0.0000 -0.4767 0.0000 0.0000 0.5730 -0.0654 96. (0.00014) RY ( 8) C 3 s( 17.48%)p 1.00( 17.53%)d 3.72( 64.99%) 0.0000 0.0015 0.4124 0.0689 0.0244 0.1429 -0.0240 0.3920 0.0000 0.0000 -0.6594 0.0000 0.0000 -0.4551 -0.0900 97. (0.00006) RY ( 9) C 3 s( 79.75%)p 0.02( 1.36%)d 0.24( 18.89%) 98. (0.00001) RY (10) C 3 s( 1.57%)p 0.08( 0.12%)d62.80( 98.31%) 99. (0.00351) RY ( 1) C 4 s( 3.32%)p27.55( 91.51%)d 1.56( 5.17%) 0.0000 -0.0223 0.1809 0.0009 0.0191 0.2870 -0.0147 -0.9122 0.0000 0.0000 0.2178 0.0000 0.0000 0.0559 0.0334 100. (0.00241) RY ( 2) C 4 s( 1.26%)p73.79( 93.31%)d 4.29( 5.42%) 0.0000 0.0000 0.1110 0.0179 -0.0165 0.8966 -0.0245 0.3582 0.0000 0.0000 0.1867 0.0000 0.0000 0.1354 0.0317 101. (0.00064) RY ( 3) C 4 s( 0.00%)p 1.00( 34.95%)d 1.86( 65.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.5911 0.0000 0.4669 0.6576 0.0000 0.0000 102. (0.00037) RY ( 4) C 4 s( 0.00%)p 1.00( 58.75%)d 0.70( 41.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0086 -0.7664 0.0000 0.5792 0.2776 0.0000 0.0000 103. (0.00019) RY ( 5) C 4 s( 86.04%)p 0.09( 7.72%)d 0.07( 6.25%) 0.0000 0.0141 0.8567 0.3554 -0.0035 -0.2321 0.0092 0.1523 0.0000 0.0000 0.1879 0.0000 0.0000 0.0953 0.1345 104. (0.00010) RY ( 6) C 4 s( 18.10%)p 0.24( 4.31%)d 4.29( 77.59%) 0.0000 -0.0123 0.3635 -0.2207 -0.0102 0.1891 0.0116 -0.0841 0.0000 0.0000 -0.8766 0.0000 0.0000 -0.0823 -0.0278 105. (0.00005) RY ( 7) C 4 s( 41.21%)p 0.02( 0.63%)d 1.41( 58.15%) 106. (0.00003) RY ( 8) C 4 s( 0.00%)p 1.00( 6.38%)d14.67( 93.62%) 107. (0.00002) RY ( 9) C 4 s( 48.93%)p 0.05( 2.54%)d 0.99( 48.53%) 108. (0.00000) RY (10) C 4 s( 1.29%)p 0.03( 0.03%)d76.75( 98.68%) 109. (0.00552) RY ( 1) C 5 s( 4.26%)p21.30( 90.83%)d 1.15( 4.90%) 0.0000 -0.0267 0.2034 0.0232 -0.0080 0.7431 0.0094 -0.5966 0.0000 0.0000 -0.2071 0.0000 0.0000 0.0736 0.0270 110. (0.00275) RY ( 2) C 5 s( 0.40%)p99.99( 90.48%)d22.72( 9.12%) 0.0000 -0.0088 0.0132 0.0614 0.0141 0.5875 0.0214 0.7476 0.0000 0.0000 -0.1221 0.0000 0.0000 -0.2763 0.0022 111. (0.00086) RY ( 3) C 5 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 -0.0422 0.0000 0.6975 0.7153 0.0000 0.0000 112. (0.00049) RY ( 4) C 5 s( 0.00%)p 1.00( 8.04%)d11.43( 91.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0171 -0.2831 0.0000 0.6781 -0.6780 0.0000 0.0000 113. (0.00039) RY ( 5) C 5 s( 78.82%)p 0.07( 5.64%)d 0.20( 15.53%) 0.0000 0.0123 0.8784 -0.1285 0.0111 -0.2360 -0.0006 0.0247 0.0000 0.0000 -0.1820 0.0000 0.0000 -0.3403 0.0799 114. (0.00024) RY ( 6) C 5 s( 0.00%)p 1.00( 91.81%)d 0.09( 8.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 0.9582 0.0000 0.2311 -0.1688 0.0000 0.0000 115. (0.00009) RY ( 7) C 5 s( 39.14%)p 0.10( 3.86%)d 1.46( 57.00%) 116. (0.00007) RY ( 8) C 5 s( 22.30%)p 0.29( 6.40%)d 3.20( 71.30%) 117. (0.00002) RY ( 9) C 5 s( 51.14%)p 0.05( 2.49%)d 0.91( 46.38%) 118. (0.00000) RY (10) C 5 s( 4.09%)p 0.07( 0.29%)d23.36( 95.62%) 119. (0.00410) RY ( 1) C 6 s( 0.17%)p99.99( 91.06%)d52.82( 8.78%) 0.0000 -0.0177 0.0323 0.0175 0.0248 0.8665 -0.0169 -0.3985 0.0000 0.0000 0.2627 0.0000 0.0000 -0.1347 0.0254 120. (0.00181) RY ( 2) C 6 s( 0.13%)p99.99( 97.61%)d17.09( 2.26%) 0.0000 -0.0068 0.0356 0.0034 -0.0187 0.4202 -0.0267 0.8936 0.0000 0.0000 0.0393 0.0000 0.0000 0.1451 -0.0033 121. (0.00075) RY ( 3) C 6 s( 0.00%)p 1.00( 47.07%)d 1.12( 52.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.6859 0.0000 -0.4320 -0.5854 0.0000 0.0000 122. (0.00048) RY ( 4) C 6 s( 0.00%)p 1.00( 48.96%)d 1.04( 51.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 0.6997 0.0000 0.1708 0.6937 0.0000 0.0000 123. (0.00018) RY ( 5) C 6 s( 88.98%)p 0.00( 0.05%)d 0.12( 10.97%) 0.0000 0.0027 0.9387 0.0930 -0.0197 0.0058 0.0031 0.0062 0.0000 0.0000 -0.2449 0.0000 0.0000 -0.2225 0.0148 124. (0.00006) RY ( 6) C 6 s( 33.93%)p 0.05( 1.76%)d 1.90( 64.30%) 125. (0.00004) RY ( 7) C 6 s( 72.43%)p 0.01( 0.67%)d 0.37( 26.90%) 126. (0.00002) RY ( 8) C 6 s( 0.00%)p 1.00( 4.02%)d23.85( 95.98%) 127. (0.00001) RY ( 9) C 6 s( 1.84%)p 4.85( 8.93%)d48.46( 89.23%) 128. (0.00000) RY (10) C 6 s( 2.60%)p 0.01( 0.03%)d37.39( 97.36%) 129. (0.00446) RY ( 1) C 7 s( 0.09%)p99.99( 92.73%)d79.38( 7.18%) 0.0000 -0.0175 0.0181 0.0164 0.0266 0.8275 0.0178 0.4914 0.0000 0.0000 -0.2416 0.0000 0.0000 -0.1127 0.0269 130. (0.00209) RY ( 2) C 7 s( 0.02%)p99.99( 98.75%)d69.61( 1.24%) 0.0000 0.0000 0.0098 0.0090 -0.0229 0.5082 0.0338 -0.8530 0.0000 0.0000 -0.0412 0.0000 0.0000 0.1033 0.0000 131. (0.00064) RY ( 3) C 7 s( 0.00%)p 1.00( 5.42%)d17.43( 94.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0141 0.2325 0.0000 -0.5499 0.8021 0.0000 0.0000 132. (0.00047) RY ( 4) C 7 s( 0.00%)p 1.00( 85.51%)d 0.17( 14.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0074 -0.9247 0.0000 0.1304 0.3576 0.0000 0.0000 133. (0.00013) RY ( 5) C 7 s( 27.09%)p 0.04( 1.09%)d 2.65( 71.83%) 0.0000 0.0035 0.4728 0.2175 0.0061 -0.0599 -0.0264 0.0808 0.0000 0.0000 -0.3439 0.0000 0.0000 0.7714 0.0710 134. (0.00008) RY ( 6) C 7 s( 70.28%)p 0.00( 0.24%)d 0.42( 29.48%) 135. (0.00004) RY ( 7) C 7 s( 89.26%)p 0.01( 0.65%)d 0.11( 10.09%) 136. (0.00000) RY ( 8) C 7 s( 8.80%)p 0.74( 6.53%)d 9.62( 84.67%) 137. (0.00000) RY ( 9) C 7 s( 0.00%)p 1.00( 9.11%)d 9.98( 90.89%) 138. (0.00000) RY (10) C 7 s( 4.55%)p 0.03( 0.14%)d20.94( 95.31%) 139. (0.00479) RY ( 1) C 8 s( 0.19%)p99.99( 92.85%)d36.65( 6.96%) 0.0000 -0.0187 0.0345 0.0189 0.0034 -0.0743 0.0306 0.9602 0.0000 0.0000 -0.0019 0.0000 0.0000 0.2623 0.0285 140. (0.00197) RY ( 2) C 8 s( 0.16%)p99.99( 98.40%)d 8.69( 1.43%) 0.0000 0.0009 0.0378 0.0146 0.0378 -0.9886 -0.0027 -0.0727 0.0000 0.0000 -0.1178 0.0000 0.0000 -0.0207 -0.0022 141. (0.00070) RY ( 3) C 8 s( 0.00%)p 1.00( 0.89%)d99.99( 99.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0139 0.0935 0.0000 0.9955 0.0022 0.0000 0.0000 142. (0.00053) RY ( 4) C 8 s( 0.00%)p 1.00( 90.26%)d 0.11( 9.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0080 0.9500 0.0000 -0.0886 -0.2992 0.0000 0.0000 143. (0.00013) RY ( 5) C 8 s( 29.57%)p 0.05( 1.53%)d 2.33( 68.91%) 0.0000 0.0032 0.4783 0.2587 -0.0259 0.1205 -0.0087 -0.0009 0.0000 0.0000 -0.8246 0.0000 0.0000 -0.0571 0.0768 144. (0.00009) RY ( 6) C 8 s( 67.82%)p 0.00( 0.12%)d 0.47( 32.05%) 145. (0.00003) RY ( 7) C 8 s( 92.45%)p 0.01( 0.54%)d 0.08( 7.01%) 146. (0.00001) RY ( 8) C 8 s( 3.62%)p 1.19( 4.30%)d25.47( 92.08%) 147. (0.00000) RY ( 9) C 8 s( 0.00%)p 1.00( 8.89%)d10.25( 91.11%) 148. (0.00000) RY (10) C 8 s( 6.28%)p 0.38( 2.37%)d14.55( 91.35%) 149. (0.00430) RY ( 1) C 9 s( 0.46%)p99.99( 93.06%)d14.07( 6.48%) 0.0000 0.0148 0.0649 -0.0131 0.0168 0.9591 -0.0303 -0.0972 0.0000 0.0000 -0.2086 0.0000 0.0000 0.1451 -0.0161 150. (0.00269) RY ( 2) C 9 s( 0.54%)p99.99( 96.68%)d 5.20( 2.78%) 0.0000 -0.0119 0.0721 0.0031 -0.0242 0.1275 -0.0225 0.9744 0.0000 0.0000 0.0421 0.0000 0.0000 -0.1611 0.0100 151. (0.00077) RY ( 3) C 9 s( 0.00%)p 1.00( 46.32%)d 1.16( 53.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0145 0.6805 0.0000 -0.2712 -0.6806 0.0000 0.0000 152. (0.00047) RY ( 4) C 9 s( 0.00%)p 1.00( 49.13%)d 1.04( 50.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.7009 0.0000 0.5117 0.4968 0.0000 0.0000 153. (0.00027) RY ( 5) C 9 s( 98.35%)p 0.01( 0.96%)d 0.01( 0.68%) 0.0000 0.0015 0.9857 0.1095 0.0178 -0.0833 -0.0042 -0.0485 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0803 -0.0194 154. (0.00007) RY ( 6) C 9 s( 20.04%)p 0.12( 2.34%)d 3.87( 77.62%) 155. (0.00005) RY ( 7) C 9 s( 73.32%)p 0.00( 0.20%)d 0.36( 26.48%) 156. (0.00001) RY ( 8) C 9 s( 5.17%)p 1.32( 6.81%)d17.04( 88.03%) 157. (0.00001) RY ( 9) C 9 s( 0.00%)p 1.00( 4.60%)d20.73( 95.40%) 158. (0.00000) RY (10) C 9 s( 2.21%)p 0.03( 0.06%)d44.31( 97.73%) 159. (0.00536) RY ( 1) C 10 s( 7.51%)p11.17( 83.87%)d 1.15( 8.62%) 0.0000 0.0363 0.2611 0.0748 -0.0346 0.8131 0.0120 0.4197 0.0000 0.0000 0.1050 0.0000 0.0000 0.2738 0.0158 160. (0.00392) RY ( 2) C 10 s( 6.61%)p12.41( 82.05%)d 1.71( 11.34%) 0.0000 -0.0294 0.2513 -0.0462 0.0098 -0.5490 0.0204 0.7201 0.0000 0.0000 -0.0666 0.0000 0.0000 0.3266 0.0478 161. (0.00153) RY ( 3) C 10 s( 0.00%)p 1.00( 1.26%)d78.12( 98.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 -0.1121 0.0000 0.7166 0.6884 0.0000 0.0000 162. (0.00149) RY ( 4) C 10 s( 48.98%)p 0.27( 13.17%)d 0.77( 37.85%) 0.0000 0.0122 0.6966 0.0662 -0.0427 -0.0106 -0.0157 -0.3599 0.0000 0.0000 -0.5866 0.0000 0.0000 0.1110 0.1485 163. (0.00097) RY ( 5) C 10 s( 0.00%)p 1.00( 23.49%)d 3.26( 76.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 0.4845 0.0000 0.6441 -0.5918 0.0000 0.0000 164. (0.00056) RY ( 6) C 10 s( 0.00%)p 1.00( 75.28%)d 0.33( 24.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0122 0.8676 0.0000 -0.2670 0.4194 0.0000 0.0000 165. (0.00028) RY ( 7) C 10 s( 37.94%)p 0.07( 2.50%)d 1.57( 59.56%) 0.0000 -0.0035 -0.4352 0.4358 0.0039 -0.0113 0.0089 -0.1575 0.0000 0.0000 -0.2870 0.0000 0.0000 0.6923 -0.1843 166. (0.00019) RY ( 8) C 10 s( 16.92%)p 0.97( 16.33%)d 3.94( 66.75%) 0.0000 -0.0039 0.2920 -0.2898 0.0207 -0.1212 0.0140 -0.3847 0.0000 0.0000 0.6285 0.0000 0.0000 0.5163 -0.0764 167. (0.00002) RY ( 9) C 10 s( 78.20%)p 0.02( 1.92%)d 0.25( 19.88%) 168. (0.00000) RY (10) C 10 s( 4.06%)p 0.06( 0.24%)d23.59( 95.70%) 169. (0.00184) RY ( 1) O 11 s( 10.24%)p 7.74( 79.25%)d 1.03( 10.51%) 0.0000 0.0144 0.3061 0.0920 0.0055 0.8357 0.0028 -0.3067 0.0000 0.0000 -0.1704 0.0000 0.0000 0.2756 0.0115 170. (0.00116) RY ( 2) O 11 s( 0.00%)p 1.00( 91.60%)d 0.09( 8.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0142 0.9570 0.0000 0.2883 -0.0296 0.0000 0.0000 171. (0.00073) RY ( 3) O 11 s( 2.65%)p35.27( 93.33%)d 1.52( 4.02%) 0.0000 -0.0015 0.1606 -0.0260 0.0011 0.2819 -0.0017 0.9240 0.0000 0.0000 -0.1717 0.0000 0.0000 -0.1014 -0.0201 172. (0.00047) RY ( 4) O 11 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0014 -0.0292 0.0000 0.1977 0.9798 0.0000 0.0000 173. (0.00018) RY ( 5) O 11 s( 89.02%)p 0.11( 9.91%)d 0.01( 1.07%) 0.0000 -0.0012 0.8734 -0.3569 0.0007 -0.3031 0.0052 -0.0851 0.0000 0.0000 -0.0548 0.0000 0.0000 -0.0630 0.0612 174. (0.00008) RY ( 6) O 11 s( 2.85%)p 3.67( 10.45%)d30.45( 86.71%) 175. (0.00003) RY ( 7) O 11 s( 31.03%)p 0.09( 2.74%)d 2.13( 66.23%) 176. (0.00003) RY ( 8) O 11 s( 0.00%)p 1.00( 8.46%)d10.81( 91.54%) 177. (0.00001) RY ( 9) O 11 s( 32.16%)p 0.03( 0.99%)d 2.08( 66.85%) 178. (0.00000) RY (10) O 11 s( 32.12%)p 0.11( 3.66%)d 2.00( 64.22%) 179. (0.00094) RY ( 1) H 12 s(100.00%) -0.0016 1.0000 180. (0.00068) RY ( 1) H 13 s(100.00%) -0.0009 1.0000 181. (0.00071) RY ( 1) H 14 s(100.00%) -0.0010 1.0000 182. (0.00081) RY ( 1) H 15 s(100.00%) -0.0014 1.0000 183. (0.00075) RY ( 1) H 16 s(100.00%) -0.0020 1.0000 184. (0.00196) RY ( 1) O 17 s( 0.08%)p99.99( 98.49%)d19.08( 1.43%) 0.0000 -0.0017 0.0066 0.0265 -0.0059 0.9328 -0.0050 0.3387 0.0000 0.0000 -0.0967 0.0000 0.0000 0.0664 0.0235 185. (0.00041) RY ( 2) O 17 s( 0.00%)p 1.00( 93.96%)d 0.06( 6.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0236 0.9691 0.0000 -0.0429 -0.2419 0.0000 0.0000 186. (0.00014) RY ( 3) O 17 s( 41.07%)p 1.05( 43.01%)d 0.39( 15.92%) 0.0000 0.0134 0.6190 0.1655 -0.0091 -0.2471 0.0327 0.6065 0.0000 0.0000 0.1013 0.0000 0.0000 0.3289 0.2019 187. (0.00004) RY ( 4) O 17 s( 60.38%)p 0.29( 17.78%)d 0.36( 21.84%) 188. (0.00002) RY ( 5) O 17 s( 14.25%)p 0.06( 0.86%)d 5.96( 84.89%) 189. (0.00001) RY ( 6) O 17 s( 52.80%)p 0.59( 31.38%)d 0.30( 15.82%) 190. (0.00001) RY ( 7) O 17 s( 0.00%)p 1.00( 2.82%)d34.51( 97.18%) 191. (0.00000) RY ( 8) O 17 s( 0.00%)p 1.00( 3.50%)d27.60( 96.50%) 192. (0.00000) RY ( 9) O 17 s( 15.94%)p 0.55( 8.84%)d 4.72( 75.22%) 193. (0.00000) RY (10) O 17 s( 15.52%)p 0.01( 0.12%)d 5.43( 84.36%) 194. (0.00139) RY ( 1) H 18 s(100.00%) -0.0011 1.0000 195. (0.00074) RY ( 1) H 19 s(100.00%) -0.0008 1.0000 196. (0.00074) RY ( 1) H 20 s(100.00%) -0.0008 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 13. LP ( 1) O 11 -- -- 90.0 166.9 -- -- -- -- 14. LP ( 2) O 11 -- -- 0.5 346.5 -- -- -- -- 15. LP ( 1) O 17 -- -- 90.0 292.1 -- -- -- -- 16. LP ( 2) O 17 -- -- 90.0 200.8 -- -- -- -- 17. BD ( 1) C 1- C 2 90.0 348.9 -- -- -- 90.0 171.0 2.2 21. BD ( 1) C 2- C 3 90.0 51.2 90.0 50.2 1.0 90.0 229.9 1.3 23. BD ( 2) C 2- O 17 90.0 291.7 178.2 295.9 88.2 179.4 110.8 89.4 24. BD ( 1) C 3- C 4 90.0 1.4 90.0 357.6 3.8 90.0 185.1 3.6 25. BD ( 2) C 3- C 4 90.0 1.4 179.2 357.2 89.2 1.0 168.7 89.0 26. BD ( 1) C 3- O 11 90.0 112.8 90.0 114.7 1.8 90.0 288.4 4.4 27. BD ( 1) C 4- C 5 90.0 74.9 90.0 69.0 5.8 90.0 262.4 7.5 29. BD ( 1) C 5- C 6 90.0 30.6 90.0 26.8 3.8 90.0 212.9 2.3 30. BD ( 1) C 5- C 10 90.0 149.5 90.0 147.4 2.1 90.0 330.5 1.1 31. BD ( 2) C 5- C 10 90.0 149.5 179.3 149.2 89.3 0.7 339.4 89.3 32. BD ( 1) C 6- C 7 90.0 92.2 90.0 90.6 1.6 90.0 273.7 1.5 33. BD ( 2) C 6- C 7 90.0 92.2 179.2 110.0 89.3 0.7 253.2 89.3 35. BD ( 1) C 7- C 8 90.0 150.9 90.0 149.6 1.3 90.0 332.1 1.1 37. BD ( 1) C 8- C 9 90.0 209.4 90.0 208.0 1.4 90.0 31.1 1.7 38. BD ( 2) C 8- C 9 90.0 209.4 179.2 226.0 89.3 0.8 2.0 89.3 40. BD ( 1) C 9- C 10 90.0 273.1 90.0 269.7 3.3 90.0 98.0 4.9 42. BD ( 1) C 10- O 11 90.0 219.0 90.0 215.8 3.3 90.0 44.2 5.2 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 13. LP ( 1) O 11 47. BD*( 1) C 2- C 3 0.94 0.96 0.027 13. LP ( 1) O 11 50. BD*( 1) C 3- C 4 3.71 1.11 0.057 13. LP ( 1) O 11 56. BD*( 1) C 5- C 10 4.24 1.04 0.059 13. LP ( 1) O 11 89. RY ( 1) C 3 2.25 1.40 0.050 13. LP ( 1) O 11 159. RY ( 1) C 10 2.76 1.57 0.059 14. LP ( 2) O 11 51. BD*( 2) C 3- C 4 25.81 0.36 0.086 14. LP ( 2) O 11 57. BD*( 2) C 5- C 10 29.43 0.36 0.091 14. LP ( 2) O 11 91. RY ( 3) C 3 1.86 2.26 0.058 14. LP ( 2) O 11 161. RY ( 3) C 10 2.10 2.30 0.062 15. LP ( 1) O 17 43. BD*( 1) C 1- C 2 1.50 0.93 0.033 15. LP ( 1) O 17 47. BD*( 1) C 2- C 3 1.35 1.00 0.033 15. LP ( 1) O 17 79. RY ( 1) C 2 10.79 1.33 0.107 16. LP ( 2) O 17 43. BD*( 1) C 1- C 2 20.32 0.64 0.102 16. LP ( 2) O 17 47. BD*( 1) C 2- C 3 20.83 0.70 0.108 16. LP ( 2) O 17 52. BD*( 1) C 3- O 11 1.40 0.58 0.025 16. LP ( 2) O 17 80. RY ( 2) C 2 2.54 1.92 0.062 16. LP ( 2) O 17 82. RY ( 4) C 2 1.86 1.92 0.053 17. BD ( 1) C 1- C 2 50. BD*( 1) C 3- C 4 2.33 1.16 0.046 17. BD ( 1) C 1- C 2 89. RY ( 1) C 3 1.66 1.45 0.044 17. BD ( 1) C 1- C 2 184. RY ( 1) O 17 0.71 1.72 0.031 18. BD ( 1) C 1- H 18 47. BD*( 1) C 2- C 3 3.68 0.92 0.052 18. BD ( 1) C 1- H 18 48. BD*( 1) C 2- O 17 0.99 1.07 0.029 19. BD ( 1) C 1- H 19 48. BD*( 1) C 2- O 17 1.64 1.08 0.037 19. BD ( 1) C 1- H 19 49. BD*( 2) C 2- O 17 5.13 0.50 0.045 20. BD ( 1) C 1- H 20 48. BD*( 1) C 2- O 17 1.64 1.08 0.037 20. BD ( 1) C 1- H 20 49. BD*( 2) C 2- O 17 5.13 0.50 0.045 21. BD ( 1) C 2- C 3 44. BD*( 1) C 1- H 18 0.85 1.07 0.027 21. BD ( 1) C 2- C 3 50. BD*( 1) C 3- C 4 1.80 1.20 0.042 21. BD ( 1) C 2- C 3 53. BD*( 1) C 4- C 5 1.00 1.12 0.030 21. BD ( 1) C 2- C 3 68. BD*( 1) C 10- O 11 1.57 0.96 0.035 21. BD ( 1) C 2- C 3 69. RY ( 1) C 1 0.94 1.42 0.033 21. BD ( 1) C 2- C 3 99. RY ( 1) C 4 1.43 1.84 0.046 21. BD ( 1) C 2- C 3 184. RY ( 1) O 17 0.80 1.76 0.034 22. BD ( 1) C 2- O 17 43. BD*( 1) C 1- C 2 0.58 1.28 0.024 22. BD ( 1) C 2- O 17 47. BD*( 1) C 2- C 3 0.62 1.34 0.026 22. BD ( 1) C 2- O 17 52. BD*( 1) C 3- O 11 1.64 1.23 0.040 22. BD ( 1) C 2- O 17 89. RY ( 1) C 3 0.53 1.79 0.028 23. BD ( 2) C 2- O 17 45. BD*( 1) C 1- H 19 1.49 0.81 0.031 23. BD ( 2) C 2- O 17 46. BD*( 1) C 1- H 20 1.49 0.81 0.031 23. BD ( 2) C 2- O 17 51. BD*( 2) C 3- C 4 6.16 0.39 0.044 24. BD ( 1) C 3- C 4 43. BD*( 1) C 1- C 2 1.27 1.01 0.032 24. BD ( 1) C 3- C 4 47. BD*( 1) C 2- C 3 2.46 1.07 0.046 24. BD ( 1) C 3- C 4 53. BD*( 1) C 4- C 5 1.33 1.14 0.035 24. BD ( 1) C 3- C 4 54. BD*( 1) C 4- H 16 1.64 1.09 0.038 24. BD ( 1) C 3- C 4 55. BD*( 1) C 5- C 6 4.69 1.19 0.067 24. BD ( 1) C 3- C 4 79. RY ( 1) C 2 0.86 1.41 0.031 24. BD ( 1) C 3- C 4 83. RY ( 5) C 2 0.58 2.67 0.035 24. BD ( 1) C 3- C 4 109. RY ( 1) C 5 2.05 1.80 0.054 25. BD ( 2) C 3- C 4 49. BD*( 2) C 2- O 17 19.82 0.30 0.068 25. BD ( 2) C 3- C 4 57. BD*( 2) C 5- C 10 15.21 0.30 0.060 25. BD ( 2) C 3- C 4 81. RY ( 3) C 2 0.63 1.68 0.029 25. BD ( 2) C 3- C 4 111. RY ( 3) C 5 0.56 2.21 0.031 25. BD ( 2) C 3- C 4 114. RY ( 6) C 5 0.59 1.07 0.022 25. BD ( 2) C 3- C 4 170. RY ( 2) O 11 0.84 1.32 0.030 26. BD ( 1) C 3- O 11 48. BD*( 1) C 2- O 17 0.96 1.38 0.032 26. BD ( 1) C 3- O 11 54. BD*( 1) C 4- H 16 1.63 1.25 0.040 26. BD ( 1) C 3- O 11 66. BD*( 1) C 9- C 10 3.89 1.35 0.065 26. BD ( 1) C 3- O 11 160. RY ( 2) C 10 2.31 2.03 0.061 27. BD ( 1) C 4- C 5 47. BD*( 1) C 2- C 3 4.78 1.02 0.062 27. BD ( 1) C 4- C 5 50. BD*( 1) C 3- C 4 1.32 1.17 0.035 27. BD ( 1) C 4- C 5 52. BD*( 1) C 3- O 11 1.74 0.90 0.035 27. BD ( 1) C 4- C 5 54. BD*( 1) C 4- H 16 1.07 1.05 0.030 27. BD ( 1) C 4- C 5 55. BD*( 1) C 5- C 6 2.68 1.14 0.049 27. BD ( 1) C 4- C 5 56. BD*( 1) C 5- C 10 1.45 1.10 0.036 27. BD ( 1) C 4- C 5 58. BD*( 1) C 6- C 7 1.04 1.16 0.031 27. BD ( 1) C 4- C 5 66. BD*( 1) C 9- C 10 3.36 1.14 0.055 27. BD ( 1) C 4- C 5 68. BD*( 1) C 10- O 11 1.21 0.93 0.030 27. BD ( 1) C 4- C 5 89. RY ( 1) C 3 1.04 1.47 0.035 27. BD ( 1) C 4- C 5 90. RY ( 2) C 3 0.53 2.04 0.029 27. BD ( 1) C 4- C 5 119. RY ( 1) C 6 0.69 1.85 0.032 27. BD ( 1) C 4- C 5 159. RY ( 1) C 10 0.55 1.64 0.027 28. BD ( 1) C 4- H 16 50. BD*( 1) C 3- C 4 1.15 1.10 0.032 28. BD ( 1) C 4- H 16 52. BD*( 1) C 3- O 11 3.83 0.84 0.051 28. BD ( 1) C 4- H 16 53. BD*( 1) C 4- C 5 0.64 1.02 0.023 28. BD ( 1) C 4- H 16 56. BD*( 1) C 5- C 10 1.64 1.04 0.037 28. BD ( 1) C 4- H 16 90. RY ( 2) C 3 0.82 1.97 0.036 28. BD ( 1) C 4- H 16 109. RY ( 1) C 5 0.71 1.68 0.031 29. BD ( 1) C 5- C 6 53. BD*( 1) C 4- C 5 2.86 1.11 0.050 29. BD ( 1) C 5- C 6 56. BD*( 1) C 5- C 10 2.41 1.13 0.046 29. BD ( 1) C 5- C 6 58. BD*( 1) C 6- C 7 1.71 1.18 0.040 29. BD ( 1) C 5- C 6 60. BD*( 1) C 6- H 15 1.04 1.06 0.030 29. BD ( 1) C 5- C 6 62. BD*( 1) C 7- H 14 1.88 1.06 0.040 29. BD ( 1) C 5- C 6 68. BD*( 1) C 10- O 11 1.94 0.95 0.038 29. BD ( 1) C 5- C 6 100. RY ( 2) C 4 0.56 1.39 0.025 29. BD ( 1) C 5- C 6 129. RY ( 1) C 7 1.18 1.85 0.042 29. BD ( 1) C 5- C 6 130. RY ( 2) C 7 0.78 1.31 0.028 30. BD ( 1) C 5- C 10 47. BD*( 1) C 2- C 3 0.52 1.04 0.021 30. BD ( 1) C 5- C 10 53. BD*( 1) C 4- C 5 1.51 1.11 0.037 30. BD ( 1) C 5- C 10 54. BD*( 1) C 4- H 16 2.97 1.07 0.050 30. BD ( 1) C 5- C 10 55. BD*( 1) C 5- C 6 2.46 1.16 0.048 30. BD ( 1) C 5- C 10 60. BD*( 1) C 6- H 15 2.09 1.06 0.042 30. BD ( 1) C 5- C 10 66. BD*( 1) C 9- C 10 2.83 1.16 0.051 30. BD ( 1) C 5- C 10 67. BD*( 1) C 9- H 12 1.93 1.05 0.040 30. BD ( 1) C 5- C 10 90. RY ( 2) C 3 0.59 2.06 0.031 30. BD ( 1) C 5- C 10 100. RY ( 2) C 4 0.67 1.39 0.027 30. BD ( 1) C 5- C 10 119. RY ( 1) C 6 0.71 1.87 0.033 30. BD ( 1) C 5- C 10 120. RY ( 2) C 6 0.54 1.33 0.024 30. BD ( 1) C 5- C 10 149. RY ( 1) C 9 1.51 1.76 0.046 31. BD ( 2) C 5- C 10 51. BD*( 2) C 3- C 4 17.64 0.28 0.063 31. BD ( 2) C 5- C 10 57. BD*( 2) C 5- C 10 0.82 0.28 0.013 31. BD ( 2) C 5- C 10 59. BD*( 2) C 6- C 7 19.33 0.29 0.067 31. BD ( 2) C 5- C 10 64. BD*( 2) C 8- C 9 18.52 0.28 0.065 31. BD ( 2) C 5- C 10 101. RY ( 3) C 4 1.28 1.68 0.041 31. BD ( 2) C 5- C 10 114. RY ( 6) C 5 0.53 1.05 0.021 31. BD ( 2) C 5- C 10 121. RY ( 3) C 6 1.57 1.56 0.044 31. BD ( 2) C 5- C 10 151. RY ( 3) C 9 1.56 1.56 0.044 31. BD ( 2) C 5- C 10 170. RY ( 2) O 11 0.98 1.30 0.032 32. BD ( 1) C 6- C 7 53. BD*( 1) C 4- C 5 3.99 1.11 0.059 32. BD ( 1) C 6- C 7 55. BD*( 1) C 5- C 6 1.98 1.16 0.043 32. BD ( 1) C 6- C 7 60. BD*( 1) C 6- H 15 1.25 1.05 0.032 32. BD ( 1) C 6- C 7 61. BD*( 1) C 7- C 8 1.64 1.15 0.039 32. BD ( 1) C 6- C 7 62. BD*( 1) C 7- H 14 1.12 1.06 0.031 32. BD ( 1) C 6- C 7 65. BD*( 1) C 8- H 13 1.61 1.06 0.037 32. BD ( 1) C 6- C 7 109. RY ( 1) C 5 2.30 1.77 0.057 32. BD ( 1) C 6- C 7 139. RY ( 1) C 8 0.89 1.84 0.036 32. BD ( 1) C 6- C 7 140. RY ( 2) C 8 0.85 1.32 0.030 33. BD ( 2) C 6- C 7 57. BD*( 2) C 5- C 10 19.37 0.27 0.065 33. BD ( 2) C 6- C 7 64. BD*( 2) C 8- C 9 20.17 0.28 0.067 33. BD ( 2) C 6- C 7 111. RY ( 3) C 5 0.60 2.19 0.032 33. BD ( 2) C 6- C 7 114. RY ( 6) C 5 0.90 1.05 0.027 33. BD ( 2) C 6- C 7 141. RY ( 3) C 8 0.54 2.18 0.031 33. BD ( 2) C 6- C 7 142. RY ( 4) C 8 1.15 0.96 0.030 34. BD ( 1) C 6- H 15 55. BD*( 1) C 5- C 6 0.57 1.06 0.022 34. BD ( 1) C 6- H 15 56. BD*( 1) C 5- C 10 3.59 1.02 0.054 34. BD ( 1) C 6- H 15 58. BD*( 1) C 6- C 7 0.64 1.08 0.023 34. BD ( 1) C 6- H 15 61. BD*( 1) C 7- C 8 3.21 1.05 0.052 34. BD ( 1) C 6- H 15 109. RY ( 1) C 5 0.89 1.67 0.035 34. BD ( 1) C 6- H 15 129. RY ( 1) C 7 0.83 1.75 0.034 35. BD ( 1) C 7- C 8 58. BD*( 1) C 6- C 7 1.65 1.17 0.039 35. BD ( 1) C 7- C 8 60. BD*( 1) C 6- H 15 1.99 1.05 0.041 35. BD ( 1) C 7- C 8 62. BD*( 1) C 7- H 14 0.99 1.05 0.029 35. BD ( 1) C 7- C 8 63. BD*( 1) C 8- C 9 1.56 1.16 0.038 35. BD ( 1) C 7- C 8 65. BD*( 1) C 8- H 13 0.99 1.05 0.029 35. BD ( 1) C 7- C 8 67. BD*( 1) C 9- H 12 2.03 1.05 0.041 35. BD ( 1) C 7- C 8 119. RY ( 1) C 6 0.98 1.87 0.038 35. BD ( 1) C 7- C 8 120. RY ( 2) C 6 0.62 1.32 0.026 35. BD ( 1) C 7- C 8 150. RY ( 2) C 9 1.41 1.38 0.039 36. BD ( 1) C 7- H 14 55. BD*( 1) C 5- C 6 3.34 1.05 0.053 36. BD ( 1) C 7- H 14 58. BD*( 1) C 6- C 7 0.57 1.07 0.022 36. BD ( 1) C 7- H 14 63. BD*( 1) C 8- C 9 3.16 1.06 0.052 36. BD ( 1) C 7- H 14 119. RY ( 1) C 6 0.81 1.77 0.034 36. BD ( 1) C 7- H 14 139. RY ( 1) C 8 0.75 1.74 0.032 37. BD ( 1) C 8- C 9 61. BD*( 1) C 7- C 8 1.58 1.15 0.038 37. BD ( 1) C 8- C 9 62. BD*( 1) C 7- H 14 1.58 1.06 0.037 37. BD ( 1) C 8- C 9 65. BD*( 1) C 8- H 13 0.95 1.06 0.028 37. BD ( 1) C 8- C 9 66. BD*( 1) C 9- C 10 1.95 1.16 0.043 37. BD ( 1) C 8- C 9 67. BD*( 1) C 9- H 12 1.38 1.05 0.034 37. BD ( 1) C 8- C 9 68. BD*( 1) C 10- O 11 5.30 0.95 0.063 37. BD ( 1) C 8- C 9 129. RY ( 1) C 7 0.96 1.85 0.038 37. BD ( 1) C 8- C 9 130. RY ( 2) C 7 0.81 1.31 0.029 37. BD ( 1) C 8- C 9 159. RY ( 1) C 10 0.66 1.66 0.030 37. BD ( 1) C 8- C 9 160. RY ( 2) C 10 0.80 1.84 0.034 38. BD ( 2) C 8- C 9 57. BD*( 2) C 5- C 10 23.21 0.28 0.071 38. BD ( 2) C 8- C 9 59. BD*( 2) C 6- C 7 17.69 0.29 0.064 38. BD ( 2) C 8- C 9 131. RY ( 3) C 7 0.66 2.12 0.033 38. BD ( 2) C 8- C 9 132. RY ( 4) C 7 0.76 1.02 0.025 38. BD ( 2) C 8- C 9 151. RY ( 3) C 9 0.52 1.56 0.026 38. BD ( 2) C 8- C 9 164. RY ( 6) C 10 1.35 1.23 0.036 39. BD ( 1) C 8- H 13 58. BD*( 1) C 6- C 7 3.11 1.08 0.052 39. BD ( 1) C 8- H 13 66. BD*( 1) C 9- C 10 3.10 1.06 0.051 39. BD ( 1) C 8- H 13 129. RY ( 1) C 7 0.73 1.75 0.032 40. BD ( 1) C 9- C 10 52. BD*( 1) C 3- O 11 1.55 0.95 0.034 40. BD ( 1) C 9- C 10 53. BD*( 1) C 4- C 5 1.03 1.13 0.031 40. BD ( 1) C 9- C 10 56. BD*( 1) C 5- C 10 2.42 1.15 0.047 40. BD ( 1) C 9- C 10 63. BD*( 1) C 8- C 9 1.57 1.19 0.039 40. BD ( 1) C 9- C 10 65. BD*( 1) C 8- H 13 1.94 1.08 0.041 40. BD ( 1) C 9- C 10 67. BD*( 1) C 9- H 12 1.26 1.08 0.033 40. BD ( 1) C 9- C 10 110. RY ( 2) C 5 1.18 2.02 0.044 40. BD ( 1) C 9- C 10 139. RY ( 1) C 8 1.41 1.87 0.046 40. BD ( 1) C 9- C 10 140. RY ( 2) C 8 0.65 1.34 0.026 41. BD ( 1) C 9- H 12 56. BD*( 1) C 5- C 10 3.47 1.03 0.053 41. BD ( 1) C 9- H 12 61. BD*( 1) C 7- C 8 3.01 1.05 0.050 41. BD ( 1) C 9- H 12 63. BD*( 1) C 8- C 9 0.77 1.07 0.026 41. BD ( 1) C 9- H 12 66. BD*( 1) C 9- C 10 0.53 1.07 0.021 41. BD ( 1) C 9- H 12 68. BD*( 1) C 10- O 11 0.78 0.85 0.023 41. BD ( 1) C 9- H 12 139. RY ( 1) C 8 0.85 1.75 0.034 42. BD ( 1) C 10- O 11 47. BD*( 1) C 2- C 3 2.68 1.25 0.052 42. BD ( 1) C 10- O 11 55. BD*( 1) C 5- C 6 1.52 1.37 0.041 42. BD ( 1) C 10- O 11 63. BD*( 1) C 8- C 9 0.80 1.38 0.030 42. BD ( 1) C 10- O 11 66. BD*( 1) C 9- C 10 0.54 1.37 0.024 42. BD ( 1) C 10- O 11 89. RY ( 1) C 3 0.51 1.70 0.026 42. BD ( 1) C 10- O 11 90. RY ( 2) C 3 1.47 2.27 0.052 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C10H8O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 2.00000 -10.18953 2. CR ( 1) C 2 2.00000 -10.28233 3. CR ( 1) C 3 2.00000 -10.25294 4. CR ( 1) C 4 2.00000 -10.20688 5. CR ( 1) C 5 2.00000 -10.20730 6. CR ( 1) C 6 2.00000 -10.20487 7. CR ( 1) C 7 2.00000 -10.19925 8. CR ( 1) C 8 2.00000 -10.20470 9. CR ( 1) C 9 2.00000 -10.20539 10. CR ( 1) C 10 2.00000 -10.25608 11. CR ( 1) O 11 2.00000 -19.22318 12. CR ( 1) O 17 2.00000 -19.13753 13. LP ( 1) O 11 1.96996 -0.51197 56(v),50(v),159(v),89(v) 47(v) 14. LP ( 2) O 11 1.73582 -0.33598 57(v),51(v),161(v),91(v) 15. LP ( 1) O 17 1.97933 -0.54688 79(v),43(v),47(v) 16. LP ( 2) O 17 1.88614 -0.25369 47(v),43(v),80(v),82(v) 52(r) 17. BD ( 1) C 1- C 2 1.99122 -0.56210 50(v),89(v),184(v) 18. BD ( 1) C 1- H 18 1.98863 -0.47580 47(v),48(v) 19. BD ( 1) C 1- H 19 1.97372 -0.48002 49(v),48(v) 20. BD ( 1) C 1- H 20 1.97372 -0.48002 49(v),48(v) 21. BD ( 1) C 2- C 3 1.98383 -0.60853 50(g),68(v),99(v),53(v) 69(v),44(v),184(v) 22. BD ( 1) C 2- O 17 1.99448 -0.89613 52(v),47(g),43(g),89(v) 23. BD ( 2) C 2- O 17 1.96993 -0.36830 51(v),45(v),46(v) 24. BD ( 1) C 3- C 4 1.98061 -0.62207 55(v),47(g),109(v),54(g) 53(g),43(v),79(v),83(v) 25. BD ( 2) C 3- C 4 1.80764 -0.27748 49(v),57(v),170(v),81(v) 114(v),111(v) 26. BD ( 1) C 3- O 11 1.98742 -0.78251 66(v),160(v),54(v),48(v) 27. BD ( 1) C 4- C 5 1.96906 -0.57354 47(v),66(v),55(g),52(v) 56(g),50(g),68(v),54(g) 58(v),89(v),119(v),159(v) 90(v) 28. BD ( 1) C 4- H 16 1.98080 -0.50678 52(v),56(v),50(g),90(v) 109(v),53(g) 29. BD ( 1) C 5- C 6 1.97595 -0.59479 53(g),56(g),68(v),62(v) 58(g),129(v),60(g),130(v) 100(v) 30. BD ( 1) C 5- C 10 1.97115 -0.59339 54(v),66(g),55(g),60(v) 67(v),53(g),149(v),119(v) 100(v),90(r),120(v),47(r) 31. BD ( 2) C 5- C 10 1.59082 -0.25676 59(v),64(v),51(v),121(v) 151(v),101(v),170(v),57(g) 114(g) 32. BD ( 1) C 6- C 7 1.97982 -0.59250 53(v),109(v),55(g),61(g) 65(v),60(g),62(g),139(v) 140(v) 33. BD ( 2) C 6- C 7 1.71783 -0.25391 64(v),57(v),142(v),114(v) 111(v),141(v) 34. BD ( 1) C 6- H 15 1.98280 -0.49364 56(v),61(v),109(v),129(v) 58(g),55(g) 35. BD ( 1) C 7- C 8 1.98134 -0.58619 67(v),60(v),58(g),63(g) 150(v),65(g),62(g),119(v) 120(v) 36. BD ( 1) C 7- H 14 1.98260 -0.48915 55(v),63(v),119(v),139(v) 58(g) 37. BD ( 1) C 8- C 9 1.97560 -0.59482 68(v),66(g),62(v),61(g) 67(g),129(v),65(g),130(v) 160(v),159(v) 38. BD ( 2) C 8- C 9 1.70814 -0.25654 57(v),59(v),164(v),132(v) 131(v),151(g) 39. BD ( 1) C 8- H 13 1.98276 -0.49245 58(v),66(v),129(v) 40. BD ( 1) C 9- C 10 1.97888 -0.61797 56(g),65(v),63(g),52(v) 139(v),67(g),110(v),53(v) 140(v) 41. BD ( 1) C 9- H 12 1.98154 -0.49970 56(v),61(v),139(v),68(v) 63(g),66(g) 42. BD ( 1) C 10- O 11 1.98931 -0.80431 47(v),55(v),90(v),63(v) 66(g),89(v) ------ non-Lewis ---------------------------------- 43. BD*( 1) C 1- C 2 0.05366 0.38658 44. BD*( 1) C 1- H 18 0.00468 0.45988 45. BD*( 1) C 1- H 19 0.00589 0.43997 46. BD*( 1) C 1- H 20 0.00589 0.43997 47. BD*( 1) C 2- C 3 0.06699 0.44828 48. BD*( 1) C 2- O 17 0.00996 0.59591 49. BD*( 2) C 2- O 17 0.15776 0.01797 50. BD*( 1) C 3- C 4 0.01732 0.59469 51. BD*( 2) C 3- C 4 0.25659 0.02603 52. BD*( 1) C 3- O 11 0.03169 0.33086 53. BD*( 1) C 4- C 5 0.01797 0.51538 54. BD*( 1) C 4- H 16 0.01274 0.47207 55. BD*( 1) C 5- C 6 0.02230 0.56350 56. BD*( 1) C 5- C 10 0.03151 0.53127 57. BD*( 2) C 5- C 10 0.46249 0.01984 58. BD*( 1) C 6- C 7 0.01245 0.58403 59. BD*( 2) C 6- C 7 0.29184 0.03276 60. BD*( 1) C 6- H 15 0.01290 0.46173 61. BD*( 1) C 7- C 8 0.01463 0.55322 62. BD*( 1) C 7- H 14 0.01148 0.46820 63. BD*( 1) C 8- C 9 0.01238 0.57475 64. BD*( 2) C 8- C 9 0.31840 0.02731 65. BD*( 1) C 8- H 13 0.01120 0.46610 66. BD*( 1) C 9- C 10 0.02148 0.56854 67. BD*( 1) C 9- H 12 0.01288 0.45909 68. BD*( 1) C 10- O 11 0.02735 0.35407 69. RY ( 1) C 1 0.00212 0.81167 70. RY ( 2) C 1 0.00061 1.02201 71. RY ( 3) C 1 0.00033 1.40355 72. RY ( 4) C 1 0.00011 1.42848 73. RY ( 5) C 1 0.00005 1.95816 74. RY ( 6) C 1 0.00001 1.81418 75. RY ( 7) C 1 0.00001 3.02397 76. RY ( 8) C 1 0.00000 1.31837 77. RY ( 9) C 1 0.00000 2.87137 78. RY (10) C 1 0.00000 2.03921 79. RY ( 1) C 2 0.01544 0.78679 80. RY ( 2) C 2 0.00534 1.66175 81. RY ( 3) C 2 0.00246 1.40374 82. RY ( 4) C 2 0.00144 1.66250 83. RY ( 5) C 2 0.00075 2.04346 84. RY ( 6) C 2 0.00059 1.68184 85. RY ( 7) C 2 0.00026 2.00239 86. RY ( 8) C 2 0.00015 3.39217 87. RY ( 9) C 2 0.00004 1.50246 88. RY (10) C 2 0.00000 2.24937 89. RY ( 1) C 3 0.00812 0.89148 90. RY ( 2) C 3 0.00389 1.46367 91. RY ( 3) C 3 0.00144 1.92146 92. RY ( 4) C 3 0.00134 1.65341 93. RY ( 5) C 3 0.00101 0.75277 94. RY ( 6) C 3 0.00042 1.86069 95. RY ( 7) C 3 0.00041 2.50989 96. RY ( 8) C 3 0.00014 1.98806 97. RY ( 9) C 3 0.00006 3.71393 98. RY (10) C 3 0.00001 2.35343 99. RY ( 1) C 4 0.00351 1.23402 100. RY ( 2) C 4 0.00241 0.79938 101. RY ( 3) C 4 0.00064 1.42609 102. RY ( 4) C 4 0.00037 1.12872 103. RY ( 5) C 4 0.00019 1.23035 104. RY ( 6) C 4 0.00010 2.27605 105. RY ( 7) C 4 0.00005 3.05946 106. RY ( 8) C 4 0.00003 1.78572 107. RY ( 9) C 4 0.00002 3.18735 108. RY (10) C 4 0.00000 2.37990 109. RY ( 1) C 5 0.00552 1.17668 110. RY ( 2) C 5 0.00275 1.40315 111. RY ( 3) C 5 0.00086 1.93581 112. RY ( 4) C 5 0.00049 1.78352 113. RY ( 5) C 5 0.00039 1.34286 114. RY ( 6) C 5 0.00024 0.79705 115. RY ( 7) C 5 0.00009 3.05105 116. RY ( 8) C 5 0.00007 2.08504 117. RY ( 9) C 5 0.00002 3.42455 118. RY (10) C 5 0.00000 2.40606 119. RY ( 1) C 6 0.00410 1.28039 120. RY ( 2) C 6 0.00181 0.73484 121. RY ( 3) C 6 0.00075 1.30428 122. RY ( 4) C 6 0.00048 1.27626 123. RY ( 5) C 6 0.00018 1.40012 124. RY ( 6) C 6 0.00006 2.90788 125. RY ( 7) C 6 0.00004 3.26988 126. RY ( 8) C 6 0.00002 1.77714 127. RY ( 9) C 6 0.00001 2.17168 128. RY (10) C 6 0.00000 2.32935 129. RY ( 1) C 7 0.00446 1.26015 130. RY ( 2) C 7 0.00209 0.71835 131. RY ( 3) C 7 0.00064 1.86512 132. RY ( 4) C 7 0.00047 0.76737 133. RY ( 5) C 7 0.00013 1.98441 134. RY ( 6) C 7 0.00008 1.79484 135. RY ( 7) C 7 0.00004 3.62861 136. RY ( 8) C 7 0.00000 2.30485 137. RY ( 9) C 7 0.00000 1.70888 138. RY (10) C 7 0.00000 2.33058 139. RY ( 1) C 8 0.00479 1.25151 140. RY ( 2) C 8 0.00197 0.72433 141. RY ( 3) C 8 0.00070 1.92378 142. RY ( 4) C 8 0.00053 0.70132 143. RY ( 5) C 8 0.00013 1.96893 144. RY ( 6) C 8 0.00009 1.85214 145. RY ( 7) C 8 0.00003 3.59907 146. RY ( 8) C 8 0.00001 2.19778 147. RY ( 9) C 8 0.00000 1.70666 148. RY (10) C 8 0.00000 2.41023 149. RY ( 1) C 9 0.00430 1.16843 150. RY ( 2) C 9 0.00269 0.79291 151. RY ( 3) C 9 0.00077 1.30679 152. RY ( 4) C 9 0.00047 1.26401 153. RY ( 5) C 9 0.00027 1.22722 154. RY ( 6) C 9 0.00007 2.72073 155. RY ( 7) C 9 0.00005 3.59103 156. RY ( 8) C 9 0.00001 2.27037 157. RY ( 9) C 9 0.00001 1.77480 158. RY (10) C 9 0.00000 2.29757 159. RY ( 1) C 10 0.00536 1.06239 160. RY ( 2) C 10 0.00392 1.24925 161. RY ( 3) C 10 0.00153 1.96795 162. RY ( 4) C 10 0.00149 1.66528 163. RY ( 5) C 10 0.00097 1.60964 164. RY ( 6) C 10 0.00056 0.97746 165. RY ( 7) C 10 0.00028 2.30853 166. RY ( 8) C 10 0.00019 2.19438 167. RY ( 9) C 10 0.00002 3.74394 168. RY (10) C 10 0.00000 2.38625 169. RY ( 1) O 11 0.00184 1.13356 170. RY ( 2) O 11 0.00116 1.04000 171. RY ( 3) O 11 0.00073 1.67775 172. RY ( 4) O 11 0.00047 1.90707 173. RY ( 5) O 11 0.00018 2.03085 174. RY ( 6) O 11 0.00008 2.25247 175. RY ( 7) O 11 0.00003 3.04957 176. RY ( 8) O 11 0.00003 1.83939 177. RY ( 9) O 11 0.00001 3.15234 178. RY (10) O 11 0.00000 2.60220 179. RY ( 1) H 12 0.00094 0.57027 180. RY ( 1) H 13 0.00068 0.57662 181. RY ( 1) H 14 0.00071 0.57812 182. RY ( 1) H 15 0.00081 0.56749 183. RY ( 1) H 16 0.00075 0.55152 184. RY ( 1) O 17 0.00196 1.15495 185. RY ( 2) O 17 0.00041 1.03985 186. RY ( 3) O 17 0.00014 1.75673 187. RY ( 4) O 17 0.00004 2.28896 188. RY ( 5) O 17 0.00002 2.39264 189. RY ( 6) O 17 0.00001 2.02337 190. RY ( 7) O 17 0.00001 1.81244 191. RY ( 8) O 17 0.00000 2.00551 192. RY ( 9) O 17 0.00000 2.60304 193. RY (10) O 17 0.00000 2.39878 194. RY ( 1) H 18 0.00139 0.65179 195. RY ( 1) H 19 0.00074 0.65546 196. RY ( 1) H 20 0.00074 0.65546 ------------------------------- Total Lewis 81.97082 ( 97.5843%) Valence non-Lewis 1.90441 ( 2.2672%) Rydberg non-Lewis 0.12477 ( 0.1485%) ------------------------------- Total unit 1 84.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 11 2 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 D 3 4 S 3 11 S 4 5 S 4 16 S 5 6 D 5 10 D 6 7 S 6 15 S 7 8 S 7 14 D 8 9 S 8 13 S 9 10 S 9 12 S 10 11 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3720638 words of 99872116 available 140 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 33 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.42 above minimum (rhomin=2.02918) Initial loops searched 171 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 4.33 kcal/mol for reference 3 Reference 1: rho*=2.02918, f(w)=0.96830 converged after 130 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 2: rho*=2.19419, f(w)=0.97131 converged after 141 iterations Warning: reference structure has lower weight than 2 of the secondaries Reference 3: rho*=2.39324, f(w)=0.91672 converged after 115 iterations low weight, neglected in multi-reference treatment Multi-ref( 2): D(W)=0.03986, F(W)=0.19339 converged after 215 iterations 1 reference structure has low weight (<35.0% of 15.0%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.52757 2.02918 0.07026 0.96830 0.98014 0.98014 2 0.47243 2.19419 0.07781 0.97131 0.98199 0.98199 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 2 3. C 0 1 0 2 0 0 0 0 0 0 1 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 1 0 5. C 0 0 0 1 0 1 0 0 0 2 0 0 0 0 0 0 0 6. C 0 0 0 0 1 0 2 0 0 0 0 0 0 0 1 0 0 7. C 0 0 0 0 0 2 0 1 0 0 0 0 0 1 0 0 0 8. C 0 0 0 0 0 0 1 0 2 0 0 0 1 0 0 0 0 9. C 0 0 0 0 0 0 0 2 0 1 0 1 0 0 0 0 0 10. C 0 0 0 0 2 0 0 0 1 0 1 0 0 0 0 0 0 11. O 0 0 1 0 0 0 0 0 0 1 2 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 15. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 16. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 17. O 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 18. H 1 0 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 Atom 18 19 20 ---- --- --- --- 1. C 1 1 1 2. C 0 0 0 3. C 0 0 0 4. C 0 0 0 5. C 0 0 0 6. C 0 0 0 7. C 0 0 0 8. C 0 0 0 9. C 0 0 0 10. C 0 0 0 11. O 0 0 0 12. H 0 0 0 13. H 0 0 0 14. H 0 0 0 15. H 0 0 0 16. H 0 0 0 17. O 0 0 0 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 21.96 2* 16.42 C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10 3 (2) 5.16 ( C 3- C 4), C 3- O 11, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 4, ( O 11) 4 (2) 4.99 ( C 3- C 4), C 3- O 11, C 4, ( O 11) 5 3.19 C 2- C 3, ( C 2- O 17), ( C 3- C 4), O 17 6 3.05 ( C 5- C 10), ( C 8- C 9), C 9- C 10, C 8 7 (2) 2.92 ( C 5- C 10), C 10- O 11, C 5, ( O 11) 8 2.86 C 2- C 3, ( C 2- O 17), ( C 3- C 4), C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, O 17 9 2.60 C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7 10 1.82 ( C 3- C 4), C 4- C 5, ( C 5- C 10), C 10 11 1.79 ( C 5- C 10), ( C 8- C 9), C 9- C 10, C 5 12 (2) 1.75 ( C 3- C 4), C 4- C 5, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 6 13 1.74 ( C 3- C 4), C 4- C 5, ( C 5- C 10), C 3 14 1.55 C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 10- O 11, C 9, ( O 11) 15 (2) 1.45 ( C 2- C 3), C 2- O 17, C 3, ( O 17) 16 (2) 1.45 ( C 1- C 2), C 2- O 17, C 1, ( O 17) 17 (2) 1.28 ( C 1- C 2), C 2- O 17, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 1, ( O 17) 18 (2) 1.28 ( C 2- C 3), C 2- O 17, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 3, ( O 17) 19 0.97 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9 20 0.85 ( C 3- C 4), C 4- C 5, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 3 21 0.81 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 6 22 (2) 0.67 C 1- C 2, ( C 1- H 19), ( C 2- O 17), O 17 23 (2) 0.67 C 1- C 2, ( C 1- H 20), ( C 2- O 17), O 17 24 0.61 C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 10 25 (2) 0.60 C 1- C 2, ( C 1- H 19), ( C 2- O 17), C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, O 17 26 (2) 0.60 C 1- C 2, ( C 1- H 20), ( C 2- O 17), C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, O 17 27 0.38 C 2- C 3, ( C 2- O 17), ( C 3- C 4), C 4 28 0.37 C 5- C 6, ( C 5- C 10), ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 10- O 11, C 5, ( O 11) 29 0.34 C 2- C 3, ( C 2- O 17), ( C 3- C 4), C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 4 30 0.27 ( C 3- O 11), C 3- O 17, O 11, ( O 17) 31 0.26 C 3- C 4, ( C 3- O 11), ( C 4- H 16), O 11 32 0.26 ( C 4- C 5), C 5- C 10, ( C 10- O 11), O 11 33 0.25 ( C 3- O 11), O 11- O 17, C 3, ( O 17) 34 0.25 C 7- C 8, ( C 7- H 14), ( C 8- C 9), C 9 35 0.25 ( C 3- O 11), C 3- O 17, C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, O 11, ( O 17) 36 0.24 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- O 11), O 11 37 0.24 ( C 3- O 11), C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, O 11- O 17, C 3, ( O 17) 38 0.23 ( C 8- C 9), C 9- C 10, ( C 10- O 11), O 11 39 0.23 C 1- C 2, ( C 1- H 18), ( C 2- C 3), C 3 40 0.23 ( C 7- C 8), C 8- C 9, ( C 9- H 12), C 7 41 0.23 C 8- C 9, ( C 8- H 13), ( C 9- C 10), H 13 42 0.22 C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- H 14), ( C 8- C 9), ( C 8- C 9), C 9- C 10, C 9 43 0.22 C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 10- O 11), O 11 44 0.21 C 3- C 4, ( C 3- O 11), ( C 4- H 16), C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, O 11 45 0.21 C 8- C 9, ( C 8- H 13), ( C 9- C 10), C 10 46 0.20 C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- H 13), H 13 47 0.20 C 1- C 2, ( C 1- H 18), ( C 2- C 3), C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 3 48 0.20 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 49 0.20 C 6- C 7, ( C 6- H 15), ( C 7- C 8), C 8 50 0.19 C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- H 13), C 10 51 0.19 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 5 52 0.19 C 5- C 6, ( C 5- C 10), ( C 6- H 15), ( C 8- C 9), C 9- C 10, C 8 53 0.19 ( C 5- C 6), C 5- C 10, ( C 10- O 11), O 11 54 0.18 C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 9- C 10, ( C 9- H 12), C 7 55 0.18 C 1- C 2, ( C 1- H 19), ( C 2- O 17), H 19 56 0.18 C 1- C 2, ( C 1- H 20), ( C 2- O 17), H 20 57 0.18 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- O 11), O 11 58 0.18 ( C 5- C 10), C 9- C 10, ( C 9- H 12), C 5 59 0.17 C 5- C 6, ( C 5- C 10), ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 9- H 12), C 5 60 0.17 ( C 6- C 7), C 7- C 8, ( C 8- H 13), C 6 61 0.17 C 5- C 6, ( C 5- C 10), ( C 6- H 15), C 10 62 0.16 C 1- C 2, ( C 1- H 19), ( C 2- O 17), C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, H 19 63 0.16 C 1- C 2, ( C 1- H 20), ( C 2- O 17), C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, H 20 64 0.16 ( C 3- O 11), ( C 9- C 10), C 10- O 11, C 9 65 0.15 ( C 6- C 7), C 7- C 8, ( C 8- H 13), H 13 66 0.15 C 7- C 8, ( C 7- H 14), ( C 8- C 9), H 14 67 0.15 C 5- C 6, ( C 5- C 10), ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 8- C 9), ( C 8- H 13), C 9- C 10, C 6 68 0.15 C 5- C 6, ( C 5- C 10), ( C 6- H 15), H 15 69 0.14 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 70 0.14 ( C 3- O 11), C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 10- O 11, C 9 71 0.14 ( C 5- C 6), C 5- C 10, ( C 10- O 11), C 6 72 0.14 C 5- C 6, C 5- C 6, ( C 5- C 10), ( C 5- C 10), ( C 6- C 7), ( C 6- H 15), C 7- C 8, ( C 8- C 9), C 9- C 10, C 10 73 0.14 C 5- C 6, ( C 5- C 10), ( C 6- C 7), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 8- C 9), ( C 8- H 13), C 9- C 10, H 13 74 0.14 C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, C 7- C 8, ( C 7- H 14), ( C 8- C 9), ( C 8- C 9), C 9- C 10, H 14 75 0.14 ( C 5- C 10), C 9- C 10, ( C 9- H 12), H 12 76 0.13 C 5- C 6, C 5- C 6, ( C 5- C 10), ( C 5- C 10), ( C 6- C 7), ( C 6- H 15), C 7- C 8, ( C 8- C 9), C 9- C 10, H 15 77 0.13 ( C 7- C 8), ( C 8- C 9), C 8, C 9 78 0.13 ( C 5- C 10), C 7- C 8, ( C 7- H 14), ( C 8- C 9), C 9- C 10, C 5 79 0.13 ( C 5- C 6), C 6- C 7, ( C 7- H 14), C 5 80 0.13 ( C 5- C 6), C 6- C 7, ( C 7- H 14), H 14 81 0.12 C 5- C 6, ( C 5- C 10), ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 9- H 12), H 12 82 0.12 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 83 0.12 ( C 2- C 3), C 3- O 11, ( C 10- O 11), C 10 84 0.12 C 5- C 6, ( C 5- C 10), ( C 6- C 7), ( C 8- C 9), ( C 8- C 9), C 9- C 10, C 8, C 9 85 0.12 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, C 4 86 0.12 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- O 11), C 6 87 0.12 C 3- C 4, ( C 3- O 11), ( C 4- H 16), H 16 88 0.12 ( C 5- C 10), C 7- C 8, ( C 7- H 14), ( C 8- C 9), C 9- C 10, H 14 89 0.11 ( C 5- C 6), ( C 5- C 10), C 5, C 6 90 0.11 ( C 3- C 4), ( C 4- H 16), C 4, H 16 91 0.11 ( C 5- C 10), ( C 9- C 10), C 9, C 10 92 0.11 C 6- C 7, ( C 6- H 15), ( C 7- C 8), H 15 93 0.10 C 3- C 4, ( C 3- O 11), ( C 4- H 16), C 5- C 6, ( C 5- C 10), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, H 16 94-172 4.92 --------------------------------------------------------------------------- 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 1.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0052 0.0037 1.0311 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9580 --- 0.9187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0472 --- 0.1124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0311 0.0669 1.7691 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9187 --- 1.7187 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1124 --- 0.0504 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.7691 0.1240 1.0421 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.7187 --- 0.9568 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0504 --- 0.0853 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0421 0.0713 1.3979 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9568 --- 1.3156 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0853 --- 0.0823 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.3979 0.0431 1.5398 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.3156 --- 1.4914 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0823 --- 0.0484 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.5398 0.0373 1.4196 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4914 --- 1.3839 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0484 --- 0.0357 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4196 0.0383 1.5246 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3839 --- 1.4772 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0357 --- 0.0473 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5246 0.0441 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4772 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0473 --- 10. C t 0.0000 0.0000 0.0000 0.0000 1.4374 0.0000 0.0000 0.0000 1.4277 c 0.0000 0.0000 0.0000 0.0000 1.3860 0.0000 0.0000 0.0000 1.3510 i 0.0000 0.0000 0.0000 0.0000 0.0514 0.0000 0.0000 0.0000 0.0767 11. O t 0.0000 0.0000 1.0823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.4699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9846 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7313 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2533 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9855 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7429 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2426 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9855 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7427 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2428 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9852 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7398 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2454 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.9843 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7161 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2682 0.0000 0.0000 0.0000 0.0000 0.0000 17. O t 0.0000 1.9536 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.2985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.6552 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2465 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 0.9958 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7394 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2564 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9536 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2985 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6552 0.0000 3. C t 0.0000 1.0823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0052 0.0000 c 0.0000 0.6124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.4699 0.0000 0.0000 0.0000 0.0000 0.0000 0.0052 0.0000 4. C 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 0.7161 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2682 0.0000 0.0000 5. C t 1.4374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.3860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0514 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9852 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7398 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2454 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.9855 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7427 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2428 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.9855 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7429 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2426 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 1.4277 0.0000 0.9846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.3510 0.0000 0.7313 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0767 0.0000 0.2533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0397 1.0329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.6207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.4123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. O t 1.0329 1.8751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 0.0000 c 0.6207 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4123 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0049 0.0000 12. H t 0.0000 0.0000 0.0078 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 13. H t 0.0000 0.0000 0.0000 0.0072 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 14. H t 0.0000 0.0000 0.0000 0.0000 0.0072 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 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 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 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 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. O t 0.0000 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 2.0212 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 --- 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 Atom 19 20 ---- ------ ------ 1. C t 0.9839 0.9839 c 0.7374 0.7374 i 0.2465 0.2465 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0034 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0034 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9688 3.1722 0.7967 2. C 3.9900 3.1752 0.8148 3. C 3.8878 3.2499 0.6379 4. C 3.7955 3.3916 0.4039 5. C 3.8774 3.6584 0.2190 6. C 3.9230 3.5469 0.3761 7. C 3.9450 3.6181 0.3269 8. C 3.9297 3.6040 0.3257 9. C 3.9369 3.5595 0.3773 10. C 3.8981 3.3577 0.5404 11. O 2.1201 1.2331 0.8870 12. H 0.9846 0.7313 0.2533 13. H 0.9855 0.7429 0.2426 14. H 0.9855 0.7427 0.2428 15. H 0.9852 0.7398 0.2454 16. H 0.9843 0.7161 0.2682 17. O 1.9637 1.2985 0.6652 18. H 0.9958 0.7394 0.2564 19. H 0.9839 0.7374 0.2465 20. H 0.9839 0.7374 0.2465 $NRTSTR STR ! Wgt = 21.96% LONE 11 2 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 D 3 4 S 3 11 S 4 5 S 4 16 S 5 6 D 5 10 D 6 7 S 6 15 S 7 8 S 7 14 D 8 9 S 8 13 S 9 10 S 9 12 S 10 11 END END STR ! Wgt = 16.42% LONE 11 2 17 2 END BOND S 1 2 S 1 18 S 1 19 S 1 20 S 2 3 D 2 17 D 3 4 S 3 11 S 4 5 S 4 16 D 5 6 S 5 10 S 6 7 S 6 15 D 7 8 S 7 14 S 8 9 S 8 13 D 9 10 S 9 12 S 10 11 END END $END Maximum scratch memory used by NBO was 3870755 words Maximum scratch memory used by G09NBO was 214330 words Read Unf file /scratch/webmo-13362/112094/Gau-3255.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C10H8O2 2-acylbenzofuran NAtoms= 20 NBasis= 196 NBsUse= 196 ICharg= 0 Multip= 1 NE= 84 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= 20 LenBuf= 4000 N= 20 0 0 0 0 Recovered energy= -536.324860242 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-11\SP\RB3LYP\6-31G(d)\C10H8O2\BESSELMAN\24-Apr-2017 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C10H8O2 2-acylbenzofuran\\0,1\C\C,1,1.51526396\C,2,1.474024215,1,117 .6335593\C,3,1.365436,2,130.1984745,1,180.,0\C,4,1.434045874,3,106.558 3908,2,180.,0\C,5,1.40619085,4,135.7289441,3,180.,0\C,6,1.389036303,5, 118.3579215,4,180.,0\C,7,1.410625937,6,121.3297169,5,0.,0\C,8,1.392602 014,7,121.5099537,6,0.,0\C,5,1.411205444,6,118.8743901,7,0.,0\O,3,1.38 4190503,4,111.3998627,5,0.,0\H,9,1.084843374,10,121.4019347,5,180.,0\H ,8,1.086239421,7,119.2543383,6,180.,0\H,7,1.086220246,8,119.085044,9,1 80.,0\H,6,1.086168502,7,120.916374,8,180.,0\H,4,1.080613255,5,128.5613 903,6,0.,0\O,2,1.222758408,1,122.8078467,3,180.,0\H,1,1.09134283,2,108 .9779142,3,180.,0\H,1,1.096342476,2,110.646473,3,-59.04324219,0\H,1,1. 096342476,2,110.646473,3,59.04324219,0\\Version=EM64L-G09RevD.01\State =1-A'\HF=-536.3248602\RMSD=5.006e-09\Dipole=1.1550304,0.,-0.1089168\Qu adrupole=-4.2106191,-1.9055963,6.1162154,0.,2.1285071,0.\PG=CS [SG(C10 H6O2),X(H2)]\\@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 4 minutes 5.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 24 11:29:59 2017.