Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556494/Gau-18630.inp" -scrdir="/scratch/webmo-13362/556494/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18631. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 29-Dec-2020 ****************************************** %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=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ---------------------- C9H10O2 ethyl benzoate ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 8 B12 9 A11 10 D10 0 H 13 B13 8 A12 9 D11 0 H 12 B14 13 A13 8 D12 0 H 11 B15 10 A14 9 D13 0 H 10 B16 11 A15 12 D14 0 H 9 B17 10 A16 11 D15 0 O 7 B18 8 A17 9 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.51714 B2 1.09547 B3 1.09481 B4 1.09481 B5 1.44471 B6 1.35269 B7 1.49127 B8 1.40148 B9 1.3926 B10 1.39749 B11 1.39709 B12 1.40184 B13 1.08423 B14 1.08659 B15 1.08688 B16 1.08652 B17 1.08507 B18 1.21624 B19 1.09484 B20 1.09484 A1 109.81524 A2 110.961 A3 110.961 A4 107.50064 A5 115.80688 A6 112.5235 A7 117.77081 A8 120.12229 A9 119.97417 A10 120.06653 A11 119.79968 A12 119.54552 A13 119.79565 A14 119.98592 A15 120.11719 A16 121.31172 A17 124.36045 A18 112.10415 A19 112.10415 D1 119.72311 D2 -119.72311 D3 180. D4 180. D5 180. D6 180. D7 180. D8 0. D9 0. D10 0. D11 180. D12 180. D13 180. D14 180. D15 180. D16 0. D17 60.49756 D18 -60.49756 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 1.517138 3 1 0 1.030611 0.000000 1.888490 4 1 0 -0.506895 0.887849 1.908787 5 1 0 -0.506895 -0.887849 1.908787 6 8 0 -1.377843 0.000000 -0.434449 7 6 0 -1.573258 0.000000 -1.772947 8 6 0 -3.018853 0.000000 -2.139202 9 6 0 -3.347294 0.000000 -3.501649 10 6 0 -4.682074 0.000000 -3.898771 11 6 0 -5.696497 0.000000 -2.937563 12 6 0 -5.372949 0.000000 -1.578455 13 6 0 -4.038182 0.000000 -1.176845 14 1 0 -3.779416 0.000000 -0.123948 15 1 0 -6.161672 0.000000 -0.831066 16 1 0 -6.738316 0.000000 -3.247291 17 1 0 -4.932764 0.000000 -4.955973 18 1 0 -2.542447 0.000000 -4.229383 19 8 0 -0.661255 0.000000 -2.577616 20 1 0 0.499537 -0.882840 -0.411978 21 1 0 0.499537 0.882840 -0.411978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517138 0.000000 3 H 2.151407 1.095473 0.000000 4 H 2.165337 1.094809 1.775559 0.000000 5 H 2.165337 1.094809 1.775559 1.775698 0.000000 6 O 1.444714 2.388963 3.346147 2.652844 2.652844 7 C 2.370334 3.646889 4.492912 3.934535 3.934535 8 C 3.699954 4.741550 5.711432 4.846073 4.846073 9 C 4.844164 6.032628 6.944037 6.174865 6.174865 10 C 6.092802 7.159182 8.131861 7.207505 7.207505 11 C 6.409318 7.231489 8.279177 7.155931 7.155931 12 C 5.600009 6.200909 7.281846 6.052075 6.052075 13 C 4.206172 4.854324 5.923592 4.772776 4.772776 14 H 3.781448 4.120333 5.214045 3.953439 3.953439 15 H 6.217465 6.593956 7.689273 6.345989 6.345989 16 H 7.479960 8.252556 9.313026 8.136585 8.136585 17 H 6.992412 8.138386 9.077913 8.215931 8.215931 18 H 4.934745 6.283831 7.084851 6.527547 6.527547 19 O 2.661083 4.147803 4.775826 4.576015 4.576015 20 H 1.094837 2.179548 2.520635 3.087749 2.529600 21 H 1.094837 2.179548 2.520635 2.529600 3.087749 6 7 8 9 10 6 O 0.000000 7 C 1.352687 0.000000 8 C 2.366241 1.491270 0.000000 9 C 3.645058 2.477017 1.401476 0.000000 10 C 4.787428 3.766147 2.421237 1.392603 0.000000 11 C 4.991628 4.284557 2.794129 2.415978 1.397489 12 C 4.155673 3.804665 2.419960 2.793197 2.420986 13 C 2.761984 2.535979 1.401843 2.425291 2.797048 14 H 2.421562 2.754329 2.153998 3.405230 3.881248 15 H 4.800242 4.684088 3.404193 3.879785 3.405881 16 H 6.053655 5.371360 3.881013 3.400548 2.156978 17 H 5.751664 4.627951 3.405474 2.151458 1.086518 18 H 3.969612 2.640720 2.143786 1.085069 2.165019 19 O 2.259793 1.216241 2.398015 2.840536 4.232309 20 H 2.074721 2.632132 4.017683 5.012343 6.307632 21 H 2.074721 2.632132 4.017683 5.012343 6.307632 11 12 13 14 15 11 C 0.000000 12 C 1.397088 0.000000 13 C 2.418705 1.393877 0.000000 14 H 3.404648 2.157531 1.084229 0.000000 15 H 2.157247 1.086589 2.151458 2.484987 0.000000 16 H 1.086884 2.156209 3.402568 4.302367 2.484081 17 H 2.158071 3.406081 3.883566 4.967764 4.304076 18 H 3.408347 3.878035 3.399295 4.287737 4.964609 19 O 5.048091 4.816470 3.655926 3.967797 5.771050 20 H 6.748986 6.051955 4.685650 4.378561 6.732514 21 H 6.748986 6.051955 4.685650 4.378561 6.732514 16 17 18 19 20 16 H 0.000000 17 H 2.485883 0.000000 18 H 4.309271 2.498309 0.000000 19 O 6.113847 4.889005 2.503441 0.000000 20 H 7.823357 7.137029 4.960408 2.610907 0.000000 21 H 7.823357 7.137029 4.960408 2.610907 1.765680 21 21 H 0.000000 Stoichiometry C9H10O2 Framework group CS[SG(C9H6O2),X(H4)] Deg. of freedom 37 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059353 -2.821247 0.000000 2 6 0 0.124463 -4.016106 0.000000 3 1 0 0.707311 -4.943656 0.000000 4 1 0 -0.516096 -4.012200 0.887849 5 1 0 -0.516096 -4.012200 -0.887849 6 8 0 0.241915 -1.630032 0.000000 7 6 0 0.912820 -0.455447 0.000000 8 6 0 0.000000 0.723810 0.000000 9 6 0 0.580894 1.999230 0.000000 10 6 0 -0.225630 3.134511 -0.000000 11 6 0 -1.616879 3.002595 -0.000000 12 6 0 -2.199569 1.732820 -0.000000 13 6 0 -1.395821 0.594013 -0.000000 14 1 0 -1.840839 -0.394679 -0.000000 15 1 0 -3.281303 1.630222 -0.000000 16 1 0 -2.246528 3.888518 -0.000000 17 1 0 0.228402 4.121616 0.000000 18 1 0 1.663215 2.076412 0.000000 19 8 0 2.126943 -0.383704 0.000000 20 1 0 1.706644 -2.804608 -0.882840 21 1 0 1.706644 -2.804608 0.882840 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7544237 0.6049099 0.4990802 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 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 **** 4 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 **** 5 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 **** 6 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 **** 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 0.3047524880D+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 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 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 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 137 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 137 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 185 basis functions, 348 primitive gaussians, 185 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 571.3103814872 Hartrees. NAtoms= 21 NActive= 21 NUniq= 19 SFac= 1.22D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.67D-04 NBF= 137 48 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 137 48 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -499.447760685 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18760 -19.12976 -10.31143 -10.24286 -10.20345 Alpha occ. eigenvalues -- -10.20053 -10.19863 -10.19682 -10.19641 -10.19584 Alpha occ. eigenvalues -- -10.18675 -1.09645 -1.00757 -0.86088 -0.78365 Alpha occ. eigenvalues -- -0.75469 -0.75010 -0.66086 -0.61655 -0.60540 Alpha occ. eigenvalues -- -0.56518 -0.53460 -0.49020 -0.48794 -0.46406 Alpha occ. eigenvalues -- -0.44851 -0.44047 -0.42665 -0.42307 -0.40252 Alpha occ. eigenvalues -- -0.39481 -0.37358 -0.36054 -0.35476 -0.35342 Alpha occ. eigenvalues -- -0.34301 -0.29734 -0.26942 -0.25729 -0.25609 Alpha virt. eigenvalues -- -0.04215 -0.00515 0.06139 0.09128 0.10298 Alpha virt. eigenvalues -- 0.12967 0.14295 0.14851 0.15090 0.16115 Alpha virt. eigenvalues -- 0.17122 0.17252 0.18390 0.19597 0.19623 Alpha virt. eigenvalues -- 0.22752 0.25824 0.28755 0.29739 0.30374 Alpha virt. eigenvalues -- 0.30880 0.37409 0.37962 0.47942 0.50853 Alpha virt. eigenvalues -- 0.52373 0.53310 0.53774 0.54738 0.54779 Alpha virt. eigenvalues -- 0.55107 0.55945 0.58235 0.58720 0.59212 Alpha virt. eigenvalues -- 0.60806 0.60871 0.61778 0.62819 0.65513 Alpha virt. eigenvalues -- 0.66421 0.67359 0.68630 0.73109 0.74864 Alpha virt. eigenvalues -- 0.77631 0.78338 0.82527 0.83199 0.83740 Alpha virt. eigenvalues -- 0.84972 0.85089 0.86521 0.88029 0.90347 Alpha virt. eigenvalues -- 0.90977 0.91525 0.93910 0.94939 0.96334 Alpha virt. eigenvalues -- 0.98884 0.99971 1.00726 1.05803 1.09106 Alpha virt. eigenvalues -- 1.10827 1.11130 1.14625 1.18349 1.24946 Alpha virt. eigenvalues -- 1.25566 1.27591 1.30683 1.33942 1.36118 Alpha virt. eigenvalues -- 1.37984 1.42355 1.42572 1.45438 1.46884 Alpha virt. eigenvalues -- 1.47143 1.48554 1.49894 1.50687 1.61803 Alpha virt. eigenvalues -- 1.67578 1.69998 1.76310 1.76885 1.79719 Alpha virt. eigenvalues -- 1.81023 1.87105 1.87830 1.88935 1.90329 Alpha virt. eigenvalues -- 1.91333 1.94007 1.96459 1.98596 2.01155 Alpha virt. eigenvalues -- 2.05157 2.05530 2.09634 2.12790 2.14028 Alpha virt. eigenvalues -- 2.14099 2.15005 2.15443 2.18983 2.24772 Alpha virt. eigenvalues -- 2.28413 2.30193 2.30830 2.32965 2.33774 Alpha virt. eigenvalues -- 2.37587 2.48079 2.50387 2.56406 2.59386 Alpha virt. eigenvalues -- 2.62159 2.62712 2.63442 2.71246 2.71400 Alpha virt. eigenvalues -- 2.73785 2.74856 2.80429 2.86129 2.94792 Alpha virt. eigenvalues -- 2.98124 3.14710 3.20313 3.42868 3.98319 Alpha virt. eigenvalues -- 4.07970 4.10940 4.11180 4.18325 4.28719 Alpha virt. eigenvalues -- 4.31389 4.39709 4.42175 4.53012 4.71497 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18760 -19.12976 -10.31143 -10.24286 -10.20345 1 1 C 1S 0.00001 -0.00000 -0.00004 0.99304 -0.00001 2 2S 0.00011 0.00002 -0.00018 0.04936 -0.00004 3 2PX -0.00029 0.00009 -0.00007 -0.00050 -0.00000 4 2PY 0.00028 0.00001 0.00008 0.00081 -0.00003 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00146 -0.00000 0.00099 -0.01641 0.00014 7 3PX 0.00046 -0.00017 -0.00017 0.00034 0.00021 8 3PY -0.00047 -0.00035 0.00048 -0.00015 0.00032 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00023 -0.00003 -0.00003 -0.00884 -0.00004 11 4YY 0.00032 -0.00001 0.00019 -0.00879 -0.00002 12 4ZZ 0.00002 -0.00001 0.00001 -0.00884 -0.00000 13 4XY -0.00025 0.00007 -0.00007 -0.00012 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 0.00001 0.00001 0.00004 0.00197 -0.00001 17 2S 0.00013 0.00005 0.00014 -0.00012 -0.00002 18 2PX -0.00001 -0.00000 -0.00005 -0.00011 -0.00000 19 2PY 0.00010 -0.00001 0.00008 -0.00015 0.00001 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00018 -0.00039 -0.00052 0.00375 0.00026 22 3PX 0.00022 -0.00011 0.00031 0.00107 0.00010 23 3PY -0.00032 -0.00014 -0.00056 0.00166 0.00006 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00001 0.00001 0.00007 -0.00025 0.00000 26 4YY -0.00007 -0.00001 0.00001 -0.00031 -0.00000 27 4ZZ 0.00002 0.00002 0.00003 -0.00010 -0.00001 28 4XY 0.00000 -0.00001 -0.00003 -0.00018 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00002 0.00001 -0.00004 -0.00011 -0.00001 32 2S -0.00032 0.00000 -0.00024 0.00009 -0.00002 33 4 H 1S 0.00006 0.00001 0.00008 -0.00017 -0.00000 34 2S -0.00000 0.00001 0.00014 0.00012 0.00000 35 5 H 1S 0.00006 0.00001 0.00008 -0.00017 -0.00000 36 2S -0.00000 0.00001 0.00014 0.00012 0.00000 37 6 O 1S 0.99262 0.00012 0.00001 -0.00009 0.00003 38 2S 0.02551 0.00019 0.00053 -0.00007 0.00006 39 2PX 0.00090 -0.00004 0.00008 0.00003 -0.00001 40 2PY 0.00003 0.00005 -0.00006 0.00003 0.00002 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.01489 -0.00147 -0.00183 0.00159 -0.00079 43 3PX 0.00020 0.00033 -0.00190 -0.00053 0.00005 44 3PY 0.00096 -0.00073 -0.00080 -0.00035 -0.00032 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4XX -0.00854 0.00007 -0.00008 -0.00040 0.00014 47 4YY -0.00852 0.00014 -0.00036 -0.00056 0.00013 48 4ZZ -0.00845 0.00006 0.00056 0.00005 0.00003 49 4XY 0.00008 -0.00006 -0.00047 0.00034 -0.00002 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 C 1S 0.00002 -0.00003 0.99296 0.00002 -0.00141 53 2S 0.00042 0.00036 0.04843 -0.00013 -0.00039 54 2PX -0.00017 -0.00007 0.00023 -0.00008 0.00018 55 2PY -0.00034 -0.00003 -0.00085 0.00012 -0.00028 56 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 57 3S -0.00252 -0.00308 -0.00720 -0.00134 0.00533 58 3PX 0.00298 -0.00556 0.00495 0.00080 -0.00194 59 3PY 0.00209 -0.00103 -0.00316 -0.00308 0.00214 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 4XX 0.00009 -0.00095 -0.00813 0.00003 -0.00036 62 4YY 0.00007 -0.00007 -0.00867 0.00012 -0.00041 63 4ZZ -0.00000 -0.00010 -0.00950 -0.00004 -0.00018 64 4XY 0.00009 -0.00005 0.00032 0.00004 0.00021 65 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 C 1S -0.00002 -0.00001 0.00110 -0.00002 0.99071 68 2S -0.00004 -0.00000 -0.00025 -0.00016 0.04984 69 2PX 0.00004 -0.00008 -0.00013 -0.00008 0.00010 70 2PY 0.00004 -0.00007 0.00030 -0.00005 -0.00011 71 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 3S 0.00219 -0.00010 0.00575 0.00238 -0.02011 73 3PX -0.00191 0.00228 -0.00010 0.00238 0.00004 74 3PY -0.00182 0.00253 -0.00323 -0.00067 -0.00030 75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 4XX 0.00002 -0.00010 -0.00030 -0.00001 -0.00911 77 4YY -0.00012 0.00007 -0.00045 0.00005 -0.00920 78 4ZZ -0.00004 -0.00002 -0.00021 -0.00005 -0.00942 79 4XY -0.00001 0.00003 0.00010 -0.00003 0.00008 80 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 9 C 1S 0.00001 0.00000 -0.00002 0.00000 0.03543 83 2S -0.00000 0.00004 -0.00012 0.00004 0.00125 84 2PX 0.00001 -0.00001 -0.00009 -0.00002 0.00018 85 2PY -0.00008 0.00004 0.00005 0.00006 0.00030 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S 0.00141 -0.00172 -0.00014 -0.00106 0.00630 88 3PX -0.00055 0.00078 0.00076 0.00008 -0.00218 89 3PY -0.00002 0.00143 -0.00163 0.00037 -0.00210 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4XX 0.00002 -0.00001 0.00004 0.00002 -0.00060 92 4YY 0.00004 -0.00005 0.00006 -0.00005 -0.00075 93 4ZZ 0.00002 0.00001 -0.00007 -0.00000 -0.00051 94 4XY -0.00001 -0.00007 0.00010 0.00002 -0.00008 95 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 C 1S 0.00001 0.00000 -0.00004 -0.00002 0.00134 98 2S 0.00007 0.00001 -0.00018 -0.00007 0.00014 99 2PX -0.00001 0.00003 -0.00001 0.00003 -0.00002 100 2PY 0.00002 -0.00001 0.00001 0.00001 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S -0.00106 -0.00012 0.00219 0.00022 -0.00254 103 3PX 0.00019 -0.00060 0.00023 -0.00012 0.00104 104 3PY 0.00041 -0.00003 -0.00129 -0.00035 0.00150 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX -0.00001 -0.00000 -0.00000 -0.00000 0.00001 107 4YY -0.00001 0.00000 0.00003 0.00001 0.00007 108 4ZZ 0.00002 0.00002 -0.00007 -0.00003 0.00003 109 4XY 0.00001 0.00001 -0.00002 -0.00001 -0.00002 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 C 1S -0.00001 -0.00000 0.00001 -0.00001 -0.00083 113 2S -0.00003 -0.00001 0.00004 -0.00002 -0.00024 114 2PX -0.00001 -0.00003 0.00000 -0.00003 -0.00000 115 2PY 0.00002 -0.00001 0.00002 -0.00000 0.00001 116 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 3S 0.00006 0.00000 -0.00129 -0.00006 0.00301 118 3PX 0.00061 -0.00015 -0.00039 0.00009 0.00094 119 3PY -0.00008 -0.00031 0.00093 -0.00005 -0.00135 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4XX 0.00001 -0.00001 0.00001 -0.00001 0.00001 122 4YY -0.00001 0.00001 -0.00001 0.00000 0.00001 123 4ZZ -0.00001 -0.00000 -0.00000 -0.00001 -0.00006 124 4XY -0.00000 0.00000 -0.00000 0.00000 0.00001 125 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 12 C 1S 0.00002 0.00001 -0.00004 0.00001 0.00224 128 2S 0.00008 0.00008 -0.00022 0.00004 0.00016 129 2PX -0.00002 -0.00000 -0.00001 -0.00002 0.00000 130 2PY -0.00001 0.00003 -0.00003 0.00003 0.00002 131 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 3S -0.00136 -0.00080 0.00240 -0.00080 -0.00232 133 3PX -0.00018 -0.00051 0.00154 -0.00031 -0.00165 134 3PY 0.00116 -0.00007 -0.00012 0.00030 -0.00057 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 4XX 0.00001 -0.00001 0.00002 -0.00000 0.00004 137 4YY -0.00003 -0.00002 0.00002 -0.00002 0.00001 138 4ZZ 0.00004 0.00003 -0.00008 0.00001 0.00001 139 4XY 0.00003 0.00002 -0.00004 0.00002 -0.00004 140 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 142 13 C 1S 0.00000 0.00001 -0.00001 -0.00002 0.05377 143 2S 0.00002 -0.00001 -0.00002 -0.00010 0.00217 144 2PX 0.00005 0.00010 -0.00009 0.00006 -0.00035 145 2PY -0.00003 -0.00005 0.00013 -0.00003 -0.00006 146 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 3S -0.00055 0.00188 -0.00248 0.00180 0.00582 148 3PX -0.00233 0.00060 -0.00032 0.00012 0.00270 149 3PY 0.00071 0.00041 -0.00129 0.00076 0.00119 150 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XX -0.00009 0.00007 0.00002 0.00001 -0.00096 152 4YY 0.00006 0.00002 -0.00002 0.00003 -0.00074 153 4ZZ 0.00002 0.00003 -0.00006 -0.00003 -0.00069 154 4XY -0.00006 -0.00002 0.00009 -0.00002 -0.00001 155 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 157 14 H 1S 0.00016 0.00002 -0.00008 0.00006 -0.00007 158 2S -0.00065 0.00009 -0.00037 -0.00001 0.00035 159 15 H 1S 0.00005 -0.00001 0.00003 0.00000 -0.00008 160 2S 0.00007 -0.00014 0.00045 -0.00002 -0.00036 161 16 H 1S 0.00004 0.00002 -0.00005 0.00001 0.00003 162 2S 0.00013 0.00005 -0.00021 0.00005 0.00039 163 17 H 1S 0.00000 0.00003 -0.00001 0.00002 -0.00008 164 2S -0.00009 0.00010 0.00030 0.00014 -0.00039 165 18 H 1S 0.00004 0.00007 -0.00012 0.00001 -0.00006 166 2S 0.00003 -0.00050 -0.00016 0.00010 0.00035 167 19 O 1S -0.00002 0.99264 -0.00005 -0.00002 0.00001 168 2S 0.00030 0.02527 0.00078 -0.00012 -0.00001 169 2PX 0.00000 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-0.00000 -0.00000 -0.00000 0.00000 0.00000 182 20 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 183 2S -0.00000 -0.00001 0.00011 -0.00001 0.00037 184 21 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 185 2S -0.00000 -0.00001 0.00011 -0.00001 0.00037 171 172 173 174 175 171 2PZ 0.59582 172 3S 0.00000 0.78561 173 3PX 0.00000 0.00000 0.17746 174 3PY 0.00000 0.00000 -0.00000 0.36683 175 3PZ 0.20039 0.00000 0.00000 0.00000 0.27065 176 4XX 0.00000 -0.01763 0.00000 0.00000 0.00000 177 4YY 0.00000 -0.00854 0.00000 0.00000 0.00000 178 4ZZ 0.00000 -0.00559 0.00000 0.00000 0.00000 179 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 180 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 181 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 182 20 H 1S 0.00000 -0.00001 0.00002 -0.00028 0.00012 183 2S 0.00041 0.00141 0.00002 0.00196 0.00243 184 21 H 1S 0.00000 -0.00001 0.00002 -0.00028 0.00012 185 2S 0.00041 0.00141 0.00002 0.00196 0.00243 176 177 178 179 180 176 4XX 0.00324 177 4YY -0.00005 0.00057 178 4ZZ -0.00006 0.00015 0.00039 179 4XY 0.00000 0.00000 -0.00000 0.00183 180 4XZ 0.00000 0.00000 0.00000 0.00000 0.00223 181 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 182 20 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 183 2S -0.00004 -0.00000 -0.00001 0.00000 0.00001 184 21 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 185 2S -0.00004 -0.00000 -0.00001 0.00000 0.00001 181 182 183 184 185 181 4YZ 0.00002 182 20 H 1S 0.00000 0.21724 183 2S 0.00001 0.10779 0.14937 184 21 H 1S 0.00000 -0.00055 -0.00874 0.21724 185 2S 0.00001 -0.00874 -0.02763 0.10779 0.14937 Gross orbital populations: 1 1 1 C 1S 1.99198 2 2S 0.69575 3 2PX 0.69056 4 2PY 0.59185 5 2PZ 0.76394 6 3S 0.53237 7 3PX 0.22509 8 3PY 0.16228 9 3PZ 0.32885 10 4XX -0.00122 11 4YY 0.00037 12 4ZZ 0.00674 13 4XY 0.01738 14 4XZ 0.01708 15 4YZ 0.00655 16 2 C 1S 1.99185 17 2S 0.67821 18 2PX 0.70884 19 2PY 0.70404 20 2PZ 0.72436 21 3S 0.63512 22 3PX 0.32458 23 3PY 0.29869 24 3PZ 0.36893 25 4XX -0.00186 26 4YY 0.00068 27 4ZZ 0.00579 28 4XY 0.00950 29 4XZ 0.01198 30 4YZ 0.00140 31 3 H 1S 0.52464 32 2S 0.32205 33 4 H 1S 0.52495 34 2S 0.31382 35 5 H 1S 0.52495 36 2S 0.31382 37 6 O 1S 1.99220 38 2S 0.89549 39 2PX 1.01731 40 2PY 0.83216 41 2PZ 1.07433 42 3S 1.01166 43 3PX 0.58261 44 3PY 0.38150 45 3PZ 0.68161 46 4XX -0.00844 47 4YY 0.01418 48 4ZZ -0.01484 49 4XY 0.01183 50 4XZ 0.00365 51 4YZ 0.00414 52 7 C 1S 1.99205 53 2S 0.73045 54 2PX 0.74570 55 2PY 0.68332 56 2PZ 0.51133 57 3S 0.27578 58 3PX 0.01114 59 3PY 0.08815 60 3PZ 0.28961 61 4XX 0.01587 62 4YY 0.00248 63 4ZZ -0.02952 64 4XY 0.05397 65 4XZ 0.02249 66 4YZ 0.01135 67 8 C 1S 1.99191 68 2S 0.71121 69 2PX 0.75939 70 2PY 0.74350 71 2PZ 0.59491 72 3S 0.50073 73 3PX 0.08591 74 3PY 0.13620 75 3PZ 0.42274 76 4XX 0.00191 77 4YY 0.00227 78 4ZZ -0.02318 79 4XY 0.01463 80 4XZ 0.00545 81 4YZ 0.00421 82 9 C 1S 1.99192 83 2S 0.71387 84 2PX 0.76878 85 2PY 0.76188 86 2PZ 0.54434 87 3S 0.53302 88 3PX 0.22615 89 3PY 0.19757 90 3PZ 0.40395 91 4XX 0.01457 92 4YY 0.00080 93 4ZZ -0.02437 94 4XY 0.01063 95 4XZ 0.00213 96 4YZ 0.00619 97 10 C 1S 1.99189 98 2S 0.71043 99 2PX 0.75922 100 2PY 0.75550 101 2PZ 0.56430 102 3S 0.52179 103 3PX 0.16705 104 3PY 0.23111 105 3PZ 0.42785 106 4XX 0.00181 107 4YY 0.01129 108 4ZZ -0.02435 109 4XY 0.01300 110 4XZ 0.00508 111 4YZ 0.00266 112 11 C 1S 1.99190 113 2S 0.71400 114 2PX 0.76136 115 2PY 0.75759 116 2PZ 0.55026 117 3S 0.51626 118 3PX 0.19162 119 3PY 0.20805 120 3PZ 0.41666 121 4XX 0.00335 122 4YY 0.00801 123 4ZZ -0.02434 124 4XY 0.01437 125 4XZ 0.00477 126 4YZ 0.00338 127 12 C 1S 1.99189 128 2S 0.71041 129 2PX 0.75246 130 2PY 0.76110 131 2PZ 0.56521 132 3S 0.52086 133 3PX 0.23571 134 3PY 0.16120 135 3PZ 0.42878 136 4XX 0.01452 137 4YY 0.00062 138 4ZZ -0.02435 139 4XY 0.01087 140 4XZ 0.00203 141 4YZ 0.00573 142 13 C 1S 1.99192 143 2S 0.71278 144 2PX 0.75849 145 2PY 0.76793 146 2PZ 0.54856 147 3S 0.52966 148 3PX 0.22846 149 3PY 0.19876 150 3PZ 0.41219 151 4XX 0.00229 152 4YY 0.01170 153 4ZZ -0.02447 154 4XY 0.01223 155 4XZ 0.00551 156 4YZ 0.00281 157 14 H 1S 0.52989 158 2S 0.31543 159 15 H 1S 0.53285 160 2S 0.33157 161 16 H 1S 0.53306 162 2S 0.33066 163 17 H 1S 0.53265 164 2S 0.32991 165 18 H 1S 0.52732 166 2S 0.30971 167 19 O 1S 1.99239 168 2S 0.90090 169 2PX 0.91710 170 2PY 1.10596 171 2PZ 0.85408 172 3S 1.05259 173 3PX 0.43445 174 3PY 0.67385 175 3PZ 0.57045 176 4XX -0.00012 177 4YY -0.01444 178 4ZZ -0.01083 179 4XY 0.00701 180 4XZ 0.01036 181 4YZ 0.00015 182 20 H 1S 0.53278 183 2S 0.30650 184 21 H 1S 0.53278 185 2S 0.30650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.809273 0.370781 -0.030175 -0.029414 -0.029414 0.196529 2 C 0.370781 5.095950 0.366154 0.373265 0.373265 -0.044187 3 H -0.030175 0.366154 0.562427 -0.027157 -0.027157 0.002850 4 H -0.029414 0.373265 -0.027157 0.552594 -0.030823 0.000978 5 H -0.029414 0.373265 -0.027157 -0.030823 0.552594 0.000978 6 O 0.196529 -0.044187 0.002850 0.000978 0.000978 8.294016 7 C -0.015801 0.004177 -0.000025 -0.000004 -0.000004 0.255189 8 C 0.007412 -0.000052 0.000003 -0.000026 -0.000026 -0.089470 9 C -0.000148 -0.000001 -0.000000 0.000000 0.000000 0.004648 10 C 0.000001 -0.000000 0.000000 -0.000000 -0.000000 -0.000051 11 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000002 12 C -0.000004 0.000000 0.000000 0.000000 0.000000 0.000431 13 C -0.000408 -0.000071 0.000001 -0.000007 -0.000007 0.001601 14 H -0.000504 0.000066 -0.000001 0.000085 0.000085 0.012186 15 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000002 16 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 17 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 18 H -0.000018 -0.000000 -0.000000 0.000000 0.000000 0.000326 19 O 0.001708 0.000977 0.000018 -0.000011 -0.000011 -0.086745 20 H 0.374875 -0.039102 -0.000125 0.004991 -0.005700 -0.034938 21 H 0.374875 -0.039102 -0.000125 -0.005700 0.004991 -0.034938 7 8 9 10 11 12 1 C -0.015801 0.007412 -0.000148 0.000001 0.000000 -0.000004 2 C 0.004177 -0.000052 -0.000001 -0.000000 0.000000 0.000000 3 H -0.000025 0.000003 -0.000000 0.000000 -0.000000 0.000000 4 H -0.000004 -0.000026 0.000000 -0.000000 0.000000 0.000000 5 H -0.000004 -0.000026 0.000000 -0.000000 0.000000 0.000000 6 O 0.255189 -0.089470 0.004648 -0.000051 -0.000002 0.000431 7 C 4.383368 0.341463 -0.039469 0.005951 0.000502 0.004681 8 C 0.341463 4.898856 0.515736 -0.021086 -0.034463 -0.013922 9 C -0.039469 0.515736 4.997201 0.498687 -0.032591 -0.042373 10 C 0.005951 -0.021086 0.498687 4.902333 0.539643 -0.026292 11 C 0.000502 -0.034463 -0.032591 0.539643 4.852058 0.544013 12 C 0.004681 -0.013922 -0.042373 -0.026292 0.544013 4.893377 13 C -0.041064 0.497471 -0.076330 -0.040695 -0.034927 0.501546 14 H -0.010695 -0.037381 0.005723 0.000265 0.004502 -0.045303 15 H -0.000153 0.003299 0.000834 0.004501 -0.042880 0.358957 16 H 0.000008 0.000586 0.004548 -0.042670 0.360221 -0.042697 17 H -0.000167 0.003416 -0.039460 0.360247 -0.043156 0.004473 18 H -0.009690 -0.040823 0.354331 -0.042969 0.004353 0.000223 19 O 0.533423 -0.079064 0.000113 0.000769 -0.000006 -0.000070 20 H -0.003752 -0.000070 -0.000003 -0.000000 -0.000000 0.000001 21 H -0.003752 -0.000070 -0.000003 -0.000000 -0.000000 0.000001 13 14 15 16 17 18 1 C -0.000408 -0.000504 -0.000000 -0.000000 -0.000000 -0.000018 2 C -0.000071 0.000066 -0.000000 -0.000000 0.000000 -0.000000 3 H 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 4 H -0.000007 0.000085 -0.000000 0.000000 0.000000 0.000000 5 H -0.000007 0.000085 -0.000000 0.000000 0.000000 0.000000 6 O 0.001601 0.012186 -0.000002 0.000000 0.000000 0.000326 7 C -0.041064 -0.010695 -0.000153 0.000008 -0.000167 -0.009690 8 C 0.497471 -0.037381 0.003299 0.000586 0.003416 -0.040823 9 C -0.076330 0.005723 0.000834 0.004548 -0.039460 0.354331 10 C -0.040695 0.000265 0.004501 -0.042670 0.360247 -0.042969 11 C -0.034927 0.004502 -0.042880 0.360221 -0.043156 0.004353 12 C 0.501546 -0.045303 0.358957 -0.042697 0.004473 0.000223 13 C 5.018745 0.355778 -0.038706 0.004665 0.000846 0.005970 14 H 0.355778 0.565737 -0.005112 -0.000160 0.000016 -0.000159 15 H -0.038706 -0.005112 0.589301 -0.005454 -0.000176 0.000017 16 H 0.004665 -0.000160 -0.005454 0.590254 -0.005427 -0.000154 17 H 0.000846 0.000016 -0.000176 -0.005427 0.586709 -0.004762 18 H 0.005970 -0.000159 0.000017 -0.000154 -0.004762 0.555714 19 O 0.004310 0.000123 0.000000 0.000000 0.000001 0.014679 20 H 0.000047 0.000031 -0.000000 0.000000 0.000000 -0.000002 21 H 0.000047 0.000031 -0.000000 0.000000 0.000000 -0.000002 19 20 21 1 C 0.001708 0.374875 0.374875 2 C 0.000977 -0.039102 -0.039102 3 H 0.000018 -0.000125 -0.000125 4 H -0.000011 0.004991 -0.005700 5 H -0.000011 -0.005700 0.004991 6 O -0.086745 -0.034938 -0.034938 7 C 0.533423 -0.003752 -0.003752 8 C -0.079064 -0.000070 -0.000070 9 C 0.000113 -0.000003 -0.000003 10 C 0.000769 -0.000000 -0.000000 11 C -0.000006 -0.000000 -0.000000 12 C -0.000070 0.000001 0.000001 13 C 0.004310 0.000047 0.000047 14 H 0.000123 0.000031 0.000031 15 H 0.000000 -0.000000 -0.000000 16 H 0.000000 0.000000 0.000000 17 H 0.000001 0.000000 0.000000 18 H 0.014679 -0.000002 -0.000002 19 O 8.090658 0.006504 0.006504 20 H 0.006504 0.582189 -0.045668 21 H 0.006504 -0.045668 0.582189 Mulliken charges: 1 1 C -0.029572 2 C -0.462122 3 H 0.153313 4 H 0.161228 5 H 0.161228 6 O -0.479400 7 C 0.595812 8 C 0.048211 9 C -0.151444 10 C -0.138633 11 C -0.117268 12 C -0.137041 13 C -0.158813 14 H 0.154685 15 H 0.135573 16 H 0.136279 17 H 0.137439 18 H 0.162964 19 O -0.493881 20 H 0.160720 21 H 0.160720 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.291868 2 C 0.013648 6 O -0.479400 7 C 0.595812 8 C 0.048211 9 C 0.011520 10 C -0.001194 11 C 0.019012 12 C -0.001468 13 C -0.004128 19 O -0.493881 Electronic spatial extent (au): = 2203.5489 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9378 Y= -0.4615 Z= -0.0000 Tot= 1.9920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.2004 YY= -50.4688 ZZ= -65.4611 XY= -2.5344 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8236 YY= 9.9080 ZZ= -5.0844 XY= -2.5344 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.6256 YYY= -11.9811 ZZZ= -0.0000 XYY= 8.9014 XXY= 3.0452 XXZ= -0.0000 XZZ= 7.2016 YZZ= -12.1076 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -689.0993 YYYY= -1973.2118 ZZZZ= -76.4546 XXXY= 237.6509 XXXZ= 0.0000 YYYX= 199.9440 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -439.6225 XXZZ= -132.0544 YYZZ= -390.1845 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 89.4654 N-N= 5.713103814872D+02 E-N=-2.305071346702D+03 KE= 4.947628719931D+02 Symmetry A' KE= 4.760247706334D+02 Symmetry A" KE= 1.873810135966D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.187598 29.023134 2 O -19.129759 29.025477 3 O -10.311429 15.887063 4 O -10.242865 15.886707 5 O -10.203446 15.879429 6 O -10.200526 15.879158 7 O -10.198631 15.879219 8 O -10.196817 15.882809 9 O -10.196414 15.875407 10 O -10.195844 15.886331 11 O -10.186754 15.881635 12 O -1.096450 2.472267 13 O -1.007573 2.796673 14 O -0.860884 1.505829 15 O -0.783645 1.565094 16 O -0.754687 1.594694 17 O -0.750104 1.610656 18 O -0.660857 1.627786 19 O -0.616545 1.524683 20 O -0.605400 1.498070 21 O -0.565178 1.663225 22 O -0.534600 1.220124 23 O -0.490205 1.192001 24 O -0.487938 1.527920 25 O -0.464060 1.888191 26 O -0.448508 1.390478 27 O -0.440469 1.761243 28 O -0.426645 1.227472 29 O -0.423068 1.293409 30 O -0.402516 1.410771 31 O -0.394809 1.392340 32 O -0.373578 1.056804 33 O -0.360536 1.510480 34 O -0.354758 1.244654 35 O -0.353417 1.670016 36 O -0.343011 1.748299 37 O -0.297343 2.190191 38 O -0.269424 2.419703 39 O -0.257294 1.210919 40 O -0.256094 1.181073 41 V -0.042151 1.637274 42 V -0.005149 1.361668 43 V 0.061386 1.895966 44 V 0.091278 1.034755 45 V 0.102983 0.958351 46 V 0.129674 1.732680 47 V 0.142954 1.024145 48 V 0.148513 0.963161 49 V 0.150898 1.230205 50 V 0.161154 1.156169 51 V 0.171225 1.142979 52 V 0.172515 1.688146 53 V 0.183900 1.202688 54 V 0.195974 1.148394 55 V 0.196232 1.360413 56 V 0.227523 1.681719 57 V 0.258239 2.218043 58 V 0.287554 2.319856 59 V 0.297386 1.607017 60 V 0.303738 1.710870 61 V 0.308803 1.730067 62 V 0.374090 2.012656 63 V 0.379621 1.829060 64 V 0.479417 2.042374 65 V 0.508535 1.979141 66 V 0.523733 1.952896 67 V 0.533101 2.273400 68 V 0.537737 1.710483 69 V 0.547379 1.919583 70 V 0.547787 2.224397 71 V 0.551066 2.158765 72 V 0.559451 2.027855 73 V 0.582350 2.325761 74 V 0.587199 2.152809 75 V 0.592123 2.041495 76 V 0.608062 2.156147 77 V 0.608707 2.396828 78 V 0.617780 2.002535 79 V 0.628186 2.081248 80 V 0.655125 2.228870 81 V 0.664209 2.680336 82 V 0.673595 2.173449 83 V 0.686298 3.165114 84 V 0.731085 2.245202 85 V 0.748640 2.569845 86 V 0.776311 2.301712 87 V 0.783383 2.256685 88 V 0.825265 2.655134 89 V 0.831994 2.959472 90 V 0.837401 2.659088 91 V 0.849716 2.480323 92 V 0.850891 2.488327 93 V 0.865205 2.355880 94 V 0.880293 2.571504 95 V 0.903466 2.487231 96 V 0.909769 2.600563 97 V 0.915252 2.607816 98 V 0.939100 2.683654 99 V 0.949393 2.719726 100 V 0.963340 2.638974 101 V 0.988844 2.375102 102 V 0.999714 3.477223 103 V 1.007262 2.481037 104 V 1.058034 2.231067 105 V 1.091057 2.352173 106 V 1.108269 2.364486 107 V 1.111297 3.257529 108 V 1.146255 2.588661 109 V 1.183489 2.522399 110 V 1.249458 2.412982 111 V 1.255664 2.781523 112 V 1.275910 2.981879 113 V 1.306826 2.444878 114 V 1.339419 2.661423 115 V 1.361184 2.758764 116 V 1.379838 2.554967 117 V 1.423553 2.560180 118 V 1.425715 2.589865 119 V 1.454382 2.631184 120 V 1.468844 2.648559 121 V 1.471435 2.655220 122 V 1.485536 2.672309 123 V 1.498935 2.670822 124 V 1.506871 2.684029 125 V 1.618033 3.070881 126 V 1.675782 3.142472 127 V 1.699984 2.898573 128 V 1.763102 2.862531 129 V 1.768853 2.993502 130 V 1.797185 3.244783 131 V 1.810234 3.236594 132 V 1.871049 3.366179 133 V 1.878299 3.074008 134 V 1.889354 3.126899 135 V 1.903293 3.080618 136 V 1.913329 3.320971 137 V 1.940069 3.344816 138 V 1.964591 3.423904 139 V 1.985964 3.473999 140 V 2.011555 3.607319 141 V 2.051570 3.633960 142 V 2.055303 3.660374 143 V 2.096342 3.576003 144 V 2.127904 3.382194 145 V 2.140278 3.397076 146 V 2.140988 3.365710 147 V 2.150051 3.609971 148 V 2.154427 3.602833 149 V 2.189830 3.672984 150 V 2.247724 3.491595 151 V 2.284125 3.535807 152 V 2.301930 3.558609 153 V 2.308299 3.863360 154 V 2.329647 3.648338 155 V 2.337740 3.662847 156 V 2.375866 3.783647 157 V 2.480791 4.208340 158 V 2.503867 3.787060 159 V 2.564062 4.180014 160 V 2.593864 4.149792 161 V 2.621595 3.891717 162 V 2.627116 4.243779 163 V 2.634420 4.431669 164 V 2.712461 4.395662 165 V 2.714003 3.992072 166 V 2.737854 4.549935 167 V 2.748565 4.516892 168 V 2.804295 4.654294 169 V 2.861292 4.715866 170 V 2.947922 4.791730 171 V 2.981244 5.023278 172 V 3.147104 4.879708 173 V 3.203128 5.183120 174 V 3.428676 5.311085 175 V 3.983194 10.287530 176 V 4.079703 10.217824 177 V 4.109403 10.204572 178 V 4.111797 10.304316 179 V 4.183249 10.276524 180 V 4.287189 10.507234 181 V 4.313889 10.237188 182 V 4.397091 10.472972 183 V 4.421746 10.486995 184 V 4.530122 11.440220 185 V 4.714970 10.454591 Total kinetic energy from orbitals= 4.947628719931D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556494/Gau-18631.EIn" output file "/scratch/webmo-13362/556494/Gau-18631.EOu" message file "/scratch/webmo-13362/556494/Gau-18631.EMs" fchk file "/scratch/webmo-13362/556494/Gau-18631.EFC" mat. el file "/scratch/webmo-13362/556494/Gau-18631.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556494/Gau-18631.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 64 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 64 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 64 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 161 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 161 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 161 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 192 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 21 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 42 to matrix element file. Write BOND TYPES from file 0 offset 0 length 42 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 21 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 21 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 21 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 21 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 21 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 84 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 21 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 21 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 21 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 21 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 21 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 21 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 21 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 63 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 63 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 17205 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 17205 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 17205 length 17205 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 17205 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 34225 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 51615 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 185 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 34225 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 17205 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 17205 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 17205 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 17205 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C9H10O2 ethyl benzoate NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.24282 2 C 1 s Val( 2s) 1.04320 -0.19475 3 C 1 s Ryd( 3s) 0.00241 1.24396 4 C 1 s Ryd( 4s) 0.00005 4.28972 5 C 1 px Val( 2p) 1.02059 -0.06818 6 C 1 px Ryd( 3p) 0.00270 0.61685 7 C 1 py Val( 2p) 0.79102 -0.04654 8 C 1 py Ryd( 3p) 0.00294 0.71552 9 C 1 pz Val( 2p) 1.24429 -0.09650 10 C 1 pz Ryd( 3p) 0.00160 0.71891 11 C 1 dxy Ryd( 3d) 0.00161 2.31649 12 C 1 dxz Ryd( 3d) 0.00199 2.18010 13 C 1 dyz Ryd( 3d) 0.00066 1.84498 14 C 1 dx2y2 Ryd( 3d) 0.00097 2.03378 15 C 1 dz2 Ryd( 3d) 0.00114 2.12976 16 C 2 s Cor( 1s) 1.99999 -10.18672 17 C 2 s Val( 2s) 1.11842 -0.20053 18 C 2 s Ryd( 3s) 0.00042 1.23724 19 C 2 s Ryd( 4s) 0.00003 4.24972 20 C 2 px Val( 2p) 1.18663 -0.08040 21 C 2 px Ryd( 3p) 0.00123 0.60376 22 C 2 py Val( 2p) 1.14023 -0.07607 23 C 2 py Ryd( 3p) 0.00160 0.59120 24 C 2 pz Val( 2p) 1.25106 -0.09010 25 C 2 pz Ryd( 3p) 0.00123 0.62958 26 C 2 dxy Ryd( 3d) 0.00118 2.20975 27 C 2 dxz Ryd( 3d) 0.00152 2.17178 28 C 2 dyz Ryd( 3d) 0.00008 1.79278 29 C 2 dx2y2 Ryd( 3d) 0.00034 1.88521 30 C 2 dz2 Ryd( 3d) 0.00102 2.08016 31 H 3 s Val( 1s) 0.75826 0.09021 32 H 3 s Ryd( 2s) 0.00066 0.65045 33 H 4 s Val( 1s) 0.76053 0.09658 34 H 4 s Ryd( 2s) 0.00124 0.65238 35 H 5 s Val( 1s) 0.76053 0.09658 36 H 5 s Ryd( 2s) 0.00124 0.65238 37 O 6 s Cor( 1s) 2.00000 -19.18754 38 O 6 s Val( 2s) 1.62461 -0.71991 39 O 6 s Ryd( 3s) 0.00124 2.09118 40 O 6 s Ryd( 4s) 0.00011 3.71728 41 O 6 px Val( 2p) 1.74050 -0.32668 42 O 6 px Ryd( 3p) 0.00157 1.31272 43 O 6 py Val( 2p) 1.39182 -0.29354 44 O 6 py Ryd( 3p) 0.00078 1.49868 45 O 6 pz Val( 2p) 1.79295 -0.31507 46 O 6 pz Ryd( 3p) 0.00176 1.08616 47 O 6 dxy Ryd( 3d) 0.00257 2.54131 48 O 6 dxz Ryd( 3d) 0.00187 1.87794 49 O 6 dyz Ryd( 3d) 0.00034 1.95730 50 O 6 dx2y2 Ryd( 3d) 0.00157 2.19359 51 O 6 dz2 Ryd( 3d) 0.00136 2.15271 52 C 7 s Cor( 1s) 2.00000 -10.31140 53 C 7 s Val( 2s) 0.76951 -0.08238 54 C 7 s Ryd( 3s) 0.00336 1.51272 55 C 7 s Ryd( 4s) 0.00040 3.12476 56 C 7 px Val( 2p) 0.77116 0.06672 57 C 7 px Ryd( 3p) 0.02110 0.86980 58 C 7 py Val( 2p) 0.81104 0.01180 59 C 7 py Ryd( 3p) 0.00691 0.91789 60 C 7 pz Val( 2p) 0.78559 -0.12029 61 C 7 pz Ryd( 3p) 0.00077 0.59726 62 C 7 dxy Ryd( 3d) 0.00434 2.63525 63 C 7 dxz Ryd( 3d) 0.00257 2.14428 64 C 7 dyz Ryd( 3d) 0.00135 1.94819 65 C 7 dx2y2 Ryd( 3d) 0.00221 2.52969 66 C 7 dz2 Ryd( 3d) 0.00043 2.38052 67 C 8 s Cor( 1s) 2.00000 -10.20339 68 C 8 s Val( 2s) 0.91574 -0.07623 69 C 8 s Ryd( 3s) 0.00082 1.07500 70 C 8 s Ryd( 4s) 0.00008 4.25176 71 C 8 px Val( 2p) 1.09650 -0.01995 72 C 8 px Ryd( 3p) 0.00478 1.21025 73 C 8 py Val( 2p) 1.09136 -0.03006 74 C 8 py Ryd( 3p) 0.00551 1.21369 75 C 8 pz Val( 2p) 1.04788 -0.10836 76 C 8 pz Ryd( 3p) 0.00056 0.69950 77 C 8 dxy Ryd( 3d) 0.00100 2.48618 78 C 8 dxz Ryd( 3d) 0.00051 1.92640 79 C 8 dyz Ryd( 3d) 0.00038 1.90306 80 C 8 dx2y2 Ryd( 3d) 0.00071 2.49994 81 C 8 dz2 Ryd( 3d) 0.00051 2.32495 82 C 9 s Cor( 1s) 2.00000 -10.19606 83 C 9 s Val( 2s) 0.96401 -0.08664 84 C 9 s Ryd( 3s) 0.00057 1.25742 85 C 9 s Ryd( 4s) 0.00006 4.03686 86 C 9 px Val( 2p) 1.21106 -0.04438 87 C 9 px Ryd( 3p) 0.00542 1.17069 88 C 9 py Val( 2p) 1.04921 0.00623 89 C 9 py Ryd( 3p) 0.00379 0.75284 90 C 9 pz Val( 2p) 0.94888 -0.10284 91 C 9 pz Ryd( 3p) 0.00048 0.62508 92 C 9 dxy Ryd( 3d) 0.00080 2.40700 93 C 9 dxz Ryd( 3d) 0.00037 1.80208 94 C 9 dyz Ryd( 3d) 0.00051 1.93957 95 C 9 dx2y2 Ryd( 3d) 0.00103 2.37506 96 C 9 dz2 Ryd( 3d) 0.00072 2.25964 97 C 10 s Cor( 1s) 2.00000 -10.19617 98 C 10 s Val( 2s) 0.96888 -0.09682 99 C 10 s Ryd( 3s) 0.00051 1.29011 100 C 10 s Ryd( 4s) 0.00006 3.97476 101 C 10 px Val( 2p) 1.08250 -0.00732 102 C 10 px Ryd( 3p) 0.00421 0.77632 103 C 10 py Val( 2p) 1.17473 -0.03642 104 C 10 py Ryd( 3p) 0.00491 1.04642 105 C 10 pz Val( 2p) 0.99907 -0.10621 106 C 10 pz Ryd( 3p) 0.00058 0.61906 107 C 10 dxy Ryd( 3d) 0.00095 2.36854 108 C 10 dxz Ryd( 3d) 0.00047 1.91682 109 C 10 dyz Ryd( 3d) 0.00039 1.82042 110 C 10 dx2y2 Ryd( 3d) 0.00092 2.36820 111 C 10 dz2 Ryd( 3d) 0.00073 2.24728 112 C 11 s Cor( 1s) 2.00000 -10.20046 113 C 11 s Val( 2s) 0.97260 -0.10196 114 C 11 s Ryd( 3s) 0.00045 1.26864 115 C 11 s Ryd( 4s) 0.00005 3.98740 116 C 11 px Val( 2p) 1.10584 -0.01618 117 C 11 px Ryd( 3p) 0.00425 0.83539 118 C 11 py Val( 2p) 1.15082 -0.03169 119 C 11 py Ryd( 3p) 0.00465 0.97558 120 C 11 pz Val( 2p) 0.97236 -0.10750 121 C 11 pz Ryd( 3p) 0.00058 0.61768 122 C 11 dxy Ryd( 3d) 0.00105 2.34931 123 C 11 dxz Ryd( 3d) 0.00048 1.88757 124 C 11 dyz Ryd( 3d) 0.00041 1.83890 125 C 11 dx2y2 Ryd( 3d) 0.00082 2.37245 126 C 11 dz2 Ryd( 3d) 0.00074 2.23297 127 C 12 s Cor( 1s) 2.00000 -10.19685 128 C 12 s Val( 2s) 0.96848 -0.09781 129 C 12 s Ryd( 3s) 0.00053 1.26717 130 C 12 s Ryd( 4s) 0.00006 3.99742 131 C 12 px Val( 2p) 1.19655 -0.04574 132 C 12 px Ryd( 3p) 0.00515 1.11992 133 C 12 py Val( 2p) 1.05964 0.00020 134 C 12 py Ryd( 3p) 0.00408 0.70219 135 C 12 pz Val( 2p) 1.00101 -0.10709 136 C 12 pz Ryd( 3p) 0.00061 0.61812 137 C 12 dxy Ryd( 3d) 0.00081 2.38181 138 C 12 dxz Ryd( 3d) 0.00035 1.79313 139 C 12 dyz Ryd( 3d) 0.00050 1.94173 140 C 12 dx2y2 Ryd( 3d) 0.00105 2.35199 141 C 12 dz2 Ryd( 3d) 0.00073 2.24433 142 C 13 s Cor( 1s) 2.00000 -10.19857 143 C 13 s Val( 2s) 0.96245 -0.08865 144 C 13 s Ryd( 3s) 0.00049 1.32158 145 C 13 s Ryd( 4s) 0.00006 3.97175 146 C 13 px Val( 2p) 1.07555 -0.00382 147 C 13 px Ryd( 3p) 0.00379 0.79089 148 C 13 py Val( 2p) 1.18492 -0.03955 149 C 13 py Ryd( 3p) 0.00467 1.12631 150 C 13 pz Val( 2p) 0.96017 -0.10569 151 C 13 pz Ryd( 3p) 0.00054 0.62411 152 C 13 dxy Ryd( 3d) 0.00087 2.40609 153 C 13 dxz Ryd( 3d) 0.00047 1.91839 154 C 13 dyz Ryd( 3d) 0.00040 1.82030 155 C 13 dx2y2 Ryd( 3d) 0.00097 2.37402 156 C 13 dz2 Ryd( 3d) 0.00072 2.26055 157 H 14 s Val( 1s) 0.74442 0.11701 158 H 14 s Ryd( 2s) 0.00108 0.60782 159 H 15 s Val( 1s) 0.75815 0.10511 160 H 15 s Ryd( 2s) 0.00080 0.57221 161 H 16 s Val( 1s) 0.75905 0.10328 162 H 16 s Ryd( 2s) 0.00079 0.57093 163 H 17 s Val( 1s) 0.75722 0.10696 164 H 17 s Ryd( 2s) 0.00079 0.57320 165 H 18 s Val( 1s) 0.73893 0.12462 166 H 18 s Ryd( 2s) 0.00152 0.60885 167 O 19 s Cor( 1s) 2.00000 -19.12964 168 O 19 s Val( 2s) 1.70479 -0.65898 169 O 19 s Ryd( 3s) 0.00033 2.08220 170 O 19 s Ryd( 4s) 0.00008 3.63902 171 O 19 px Val( 2p) 1.58635 -0.27096 172 O 19 px Ryd( 3p) 0.00025 1.39284 173 O 19 py Val( 2p) 1.84228 -0.24710 174 O 19 py Ryd( 3p) 0.00157 1.22830 175 O 19 pz Val( 2p) 1.45292 -0.23670 176 O 19 pz Ryd( 3p) 0.00063 1.04149 177 O 19 dxy Ryd( 3d) 0.00401 2.16335 178 O 19 dxz Ryd( 3d) 0.00409 2.00802 179 O 19 dyz Ryd( 3d) 0.00005 1.82734 180 O 19 dx2y2 Ryd( 3d) 0.00417 2.44271 181 O 19 dz2 Ryd( 3d) 0.00131 2.08966 182 H 20 s Val( 1s) 0.77061 0.09454 183 H 20 s Ryd( 2s) 0.00199 0.64540 184 H 21 s Val( 1s) 0.77061 0.09454 185 H 21 s Ryd( 2s) 0.00199 0.64540 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.11515 1.99999 4.09909 0.01606 6.11515 C 2 -0.70497 1.99999 4.69634 0.00864 6.70497 H 3 0.24108 0.00000 0.75826 0.00066 0.75892 H 4 0.23823 0.00000 0.76053 0.00124 0.76177 H 5 0.23823 0.00000 0.76053 0.00124 0.76177 O 6 -0.56305 2.00000 6.54989 0.01317 8.56305 C 7 0.81926 2.00000 3.13730 0.04344 5.18074 C 8 -0.16634 2.00000 4.15148 0.01486 6.16634 C 9 -0.18690 2.00000 4.17317 0.01374 6.18690 C 10 -0.23889 2.00000 4.22518 0.01372 6.23889 C 11 -0.21509 2.00000 4.20162 0.01348 6.21509 C 12 -0.23954 2.00000 4.22569 0.01386 6.23954 C 13 -0.19607 2.00000 4.18309 0.01298 6.19607 H 14 0.25450 0.00000 0.74442 0.00108 0.74550 H 15 0.24104 0.00000 0.75815 0.00080 0.75896 H 16 0.24016 0.00000 0.75905 0.00079 0.75984 H 17 0.24198 0.00000 0.75722 0.00079 0.75802 H 18 0.25954 0.00000 0.73893 0.00152 0.74046 O 19 -0.60283 2.00000 6.58633 0.01650 8.60283 H 20 0.22740 0.00000 0.77061 0.00199 0.77260 H 21 0.22740 0.00000 0.77061 0.00199 0.77260 ==================================================================== * Total * 0.00000 21.99996 57.80746 0.19258 80.00000 Natural Population --------------------------------------------------------- Core 21.99996 ( 99.9998% of 22) Valence 57.80746 ( 99.6680% of 58) Natural Minimal Basis 79.80742 ( 99.7593% of 80) Natural Rydberg Basis 0.19258 ( 0.2407% of 80) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.04)2p( 3.06)3p( 0.01)3d( 0.01) C 2 [core]2s( 1.12)2p( 3.58) H 3 1s( 0.76) H 4 1s( 0.76) H 5 1s( 0.76) O 6 [core]2s( 1.62)2p( 4.93)3d( 0.01) C 7 [core]2s( 0.77)2p( 2.37)3p( 0.03)3d( 0.01) C 8 [core]2s( 0.92)2p( 3.24)3p( 0.01) C 9 [core]2s( 0.96)2p( 3.21)3p( 0.01) C 10 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 11 [core]2s( 0.97)2p( 3.23)3p( 0.01) C 12 [core]2s( 0.97)2p( 3.26)3p( 0.01) C 13 [core]2s( 0.96)2p( 3.22)3p( 0.01) H 14 1s( 0.74) H 15 1s( 0.76) H 16 1s( 0.76) H 17 1s( 0.76) H 18 1s( 0.74) O 19 [core]2s( 1.70)2p( 4.88)3d( 0.01) H 20 1s( 0.77) H 21 1s( 0.77) 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 75.41680 4.58320 11 22 0 7 5 6 2 2 1.84 76.28943 3.71057 11 22 0 7 4 4 3 2 1.82 76.28943 3.71057 11 22 0 7 4 4 4 2 1.79 76.28943 3.71057 11 22 0 7 3 4 5 2 1.65 77.59444 2.40556 11 24 0 5 1 4 6 2 1.64 77.59444 2.40556 11 24 0 5 1 4 7 2 1.63 78.17873 1.82127 11 25 0 4 0 4 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99996 (100.000% of 22) Valence Lewis 56.17877 ( 96.860% of 58) ================== ============================= Total Lewis 78.17873 ( 97.723% of 80) ----------------------------------------------------- Valence non-Lewis 1.69447 ( 2.118% of 80) Rydberg non-Lewis 0.12681 ( 0.159% of 80) ================== ============================= Total non-Lewis 1.82127 ( 2.277% of 80) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) 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) O 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 4. (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 5. (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 6. (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 7. (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 8. (2.00000) CR ( 1) C 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 9. (2.00000) CR ( 1) C 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) O 19 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.96338) LP ( 1) O 6 s( 39.19%)p 1.55( 60.74%)d 0.00( 0.07%) 0.0000 0.6260 0.0038 0.0002 -0.7771 0.0032 -0.0599 0.0004 0.0000 0.0000 -0.0061 0.0000 0.0000 -0.0242 0.0098 13. (1.79494) LP ( 2) O 6 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0012 0.0000 0.0315 0.0110 0.0000 0.0000 14. (1.97732) LP ( 1) O 19 s( 58.71%)p 0.70( 41.24%)d 0.00( 0.05%) 0.0000 0.7662 0.0056 -0.0002 0.6416 -0.0005 0.0261 -0.0012 0.0000 0.0000 -0.0016 0.0000 0.0000 -0.0191 0.0124 15. (1.84747) LP ( 2) O 19 s( 0.01%)p 1.00( 99.78%)d 0.00( 0.21%) 0.0000 0.0096 -0.0005 -0.0006 -0.0520 0.0001 0.9975 0.0105 0.0000 0.0000 -0.0459 0.0000 0.0000 0.0055 0.0003 16. (1.99206) BD ( 1) C 1- C 2 ( 50.12%) 0.7079* C 1 s( 29.65%)p 2.37( 70.29%)d 0.00( 0.06%) 0.0000 0.5441 -0.0218 -0.0020 -0.5262 -0.0035 -0.6527 -0.0005 0.0000 0.0000 0.0221 0.0000 0.0000 -0.0007 -0.0107 ( 49.88%) 0.7063* C 2 s( 28.09%)p 2.56( 71.85%)d 0.00( 0.06%) 0.0000 0.5298 -0.0143 -0.0017 0.5182 0.0103 0.6706 0.0098 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0058 -0.0123 17. (1.98874) BD ( 1) C 1- O 6 ( 30.56%) 0.5528* C 1 s( 18.29%)p 4.45( 81.48%)d 0.01( 0.23%) 0.0000 0.4267 -0.0286 0.0027 -0.4943 -0.0327 0.7545 0.0100 0.0000 0.0000 -0.0379 0.0000 0.0000 -0.0173 -0.0243 ( 69.44%) 0.8333* O 6 s( 28.28%)p 2.53( 71.60%)d 0.00( 0.12%) 0.0000 0.5318 -0.0066 -0.0005 0.4817 -0.0118 -0.6956 -0.0065 0.0000 0.0000 -0.0262 0.0000 0.0000 0.0078 -0.0202 18. (1.98751) BD ( 1) C 1- H 20 ( 61.85%) 0.7865* C 1 s( 26.11%)p 2.83( 73.80%)d 0.00( 0.09%) 0.0000 0.5107 0.0153 0.0003 0.4874 0.0033 0.0320 -0.0046 -0.7066 0.0122 0.0018 -0.0246 -0.0007 0.0086 0.0163 ( 38.15%) 0.6176* H 20 s(100.00%) 1.0000 0.0047 19. (1.98751) BD ( 1) C 1- H 21 ( 61.85%) 0.7865* C 1 s( 26.11%)p 2.83( 73.80%)d 0.00( 0.09%) 0.0000 0.5107 0.0153 0.0003 0.4874 0.0033 0.0320 -0.0046 0.7066 -0.0122 0.0018 0.0246 0.0007 0.0086 0.0163 ( 38.15%) 0.6176* H 21 s(100.00%) 1.0000 0.0047 20. (1.98352) BD ( 1) C 2- H 3 ( 61.90%) 0.7868* C 2 s( 23.70%)p 3.22( 76.21%)d 0.00( 0.09%) 0.0000 0.4868 0.0037 0.0006 0.4618 -0.0139 -0.7407 -0.0043 0.0000 0.0000 -0.0237 0.0000 0.0000 -0.0078 -0.0154 ( 38.10%) 0.6172* H 3 s(100.00%) 1.0000 -0.0001 21. (1.98980) BD ( 1) C 2- H 4 ( 62.02%) 0.7875* C 2 s( 24.11%)p 3.14( 75.81%)d 0.00( 0.08%) 0.0000 0.4910 0.0040 0.0005 -0.5084 -0.0036 0.0056 -0.0107 0.7067 -0.0086 -0.0006 -0.0235 0.0017 0.0072 0.0150 ( 37.98%) 0.6163* H 4 s(100.00%) 1.0000 0.0015 22. (1.98980) BD ( 1) C 2- H 5 ( 62.02%) 0.7875* C 2 s( 24.11%)p 3.14( 75.81%)d 0.00( 0.08%) 0.0000 0.4910 0.0040 0.0005 -0.5084 -0.0036 0.0056 -0.0107 -0.7067 0.0086 -0.0006 0.0235 -0.0017 0.0072 0.0150 ( 37.98%) 0.6163* H 5 s(100.00%) 1.0000 0.0015 23. (1.99213) BD ( 1) O 6- C 7 ( 69.16%) 0.8316* O 6 s( 32.49%)p 2.07( 67.37%)d 0.00( 0.15%) 0.0000 0.5700 -0.0042 -0.0007 0.4036 -0.0022 0.7146 0.0055 0.0000 0.0000 0.0318 0.0000 0.0000 -0.0048 -0.0205 ( 30.84%) 0.5553* C 7 s( 27.35%)p 2.65( 72.41%)d 0.01( 0.24%) 0.0000 0.5229 -0.0061 0.0078 -0.3482 -0.0314 -0.7756 -0.0186 0.0000 0.0000 0.0377 0.0000 0.0000 -0.0243 -0.0190 24. (1.97550) BD ( 1) C 7- C 8 ( 47.86%) 0.6918* C 7 s( 38.59%)p 1.59( 61.35%)d 0.00( 0.06%) 0.0000 0.6207 0.0245 -0.0063 -0.4681 0.0128 0.6274 -0.0242 0.0000 0.0000 -0.0240 0.0000 0.0000 -0.0008 -0.0055 ( 52.14%) 0.7221* C 8 s( 29.97%)p 2.33( 69.97%)d 0.00( 0.06%) 0.0000 0.5474 0.0057 0.0017 0.4946 -0.0067 -0.6745 0.0104 0.0000 0.0000 -0.0198 0.0000 0.0000 -0.0060 -0.0136 25. (1.99654) BD ( 1) C 7- O 19 ( 34.25%) 0.5853* C 7 s( 34.02%)p 1.93( 65.82%)d 0.00( 0.16%) 0.0000 0.5826 -0.0288 0.0057 0.8081 0.0655 0.0267 0.0081 0.0000 0.0000 0.0015 0.0000 0.0000 0.0371 -0.0144 ( 65.75%) 0.8108* O 19 s( 41.25%)p 1.42( 58.42%)d 0.01( 0.34%) 0.0000 0.6422 -0.0106 0.0001 -0.7628 0.0112 -0.0460 0.0026 0.0000 0.0000 0.0065 0.0000 0.0000 0.0505 -0.0275 26. (1.98279) BD ( 2) C 7- O 19 ( 30.51%) 0.5524* C 7 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0240 0.0000 0.0506 0.0040 0.0000 0.0000 ( 69.49%) 0.8336* O 19 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0099 0.0000 -0.0535 -0.0038 0.0000 0.0000 27. (1.97455) BD ( 1) C 8- C 9 ( 51.27%) 0.7160* C 8 s( 34.60%)p 1.89( 65.35%)d 0.00( 0.05%) 0.0000 0.5882 -0.0046 -0.0007 0.3457 0.0136 0.7307 0.0000 0.0000 0.0000 0.0135 0.0000 0.0000 -0.0099 -0.0136 ( 48.73%) 0.6981* C 9 s( 34.63%)p 1.89( 65.30%)d 0.00( 0.07%) 0.0000 0.5884 -0.0062 -0.0026 -0.3188 0.0138 -0.7423 -0.0150 0.0000 0.0000 0.0165 0.0000 0.0000 -0.0121 -0.0162 28. (1.97698) BD ( 1) C 8- C 13 ( 51.21%) 0.7156* C 8 s( 35.38%)p 1.82( 64.57%)d 0.00( 0.05%) 0.0000 0.5948 -0.0061 -0.0007 -0.7969 -0.0039 -0.1019 -0.0151 0.0000 0.0000 0.0044 0.0000 0.0000 0.0162 -0.0133 ( 48.79%) 0.6985* C 13 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 0.5896 -0.0061 -0.0024 0.8054 0.0096 0.0498 -0.0192 0.0000 0.0000 0.0048 0.0000 0.0000 0.0199 -0.0161 29. (1.63915) BD ( 2) C 8- C 13 ( 53.44%) 0.7310* C 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0008 0.0000 -0.0126 0.0010 0.0000 0.0000 ( 46.56%) 0.6823* C 13 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 -0.0029 0.0000 0.0170 0.0125 0.0000 0.0000 30. (1.98076) BD ( 1) C 9- C 10 ( 50.11%) 0.7079* C 9 s( 35.76%)p 1.79( 64.18%)d 0.00( 0.06%) 0.0000 0.5979 -0.0114 0.0003 -0.4453 0.0195 0.6650 0.0309 0.0000 0.0000 -0.0193 0.0000 0.0000 -0.0042 -0.0155 ( 49.89%) 0.7063* C 10 s( 35.44%)p 1.82( 64.49%)d 0.00( 0.07%) 0.0000 0.5953 -0.0082 -0.0007 0.4820 0.0355 -0.6413 0.0057 0.0000 0.0000 -0.0182 0.0000 0.0000 -0.0083 -0.0160 31. (1.65083) BD ( 2) C 9- C 10 ( 48.14%) 0.6938* 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 0.9997 -0.0060 0.0000 -0.0203 0.0088 0.0000 0.0000 ( 51.86%) 0.7202* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0137 0.0000 0.0006 -0.0207 0.0000 0.0000 32. (1.98164) BD ( 1) C 9- H 18 ( 63.16%) 0.7948* C 9 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 0.5434 0.0136 0.0018 0.8357 -0.0153 0.0715 0.0022 0.0000 0.0000 0.0027 0.0000 0.0000 0.0218 -0.0152 ( 36.84%) 0.6069* H 18 s(100.00%) 1.0000 0.0033 33. (1.98195) BD ( 1) C 10- C 11 ( 49.96%) 0.7068* C 10 s( 35.24%)p 1.84( 64.69%)d 0.00( 0.06%) 0.0000 0.5936 -0.0084 -0.0006 -0.8018 -0.0197 -0.0524 0.0306 0.0000 0.0000 0.0055 0.0000 0.0000 0.0192 -0.0157 ( 50.04%) 0.7074* C 11 s( 35.41%)p 1.82( 64.52%)d 0.00( 0.06%) 0.0000 0.5950 -0.0079 -0.0007 0.7964 0.0130 0.0984 0.0335 0.0000 0.0000 0.0021 0.0000 0.0000 0.0198 -0.0158 34. (1.98346) BD ( 1) C 10- H 17 ( 62.21%) 0.7887* C 10 s( 29.25%)p 2.42( 70.68%)d 0.00( 0.07%) 0.0000 0.5407 0.0135 0.0011 0.3499 -0.0060 0.7643 -0.0141 0.0000 0.0000 0.0169 0.0000 0.0000 -0.0146 -0.0155 ( 37.79%) 0.6148* H 17 s(100.00%) 1.0000 0.0015 35. (1.98195) BD ( 1) C 11- C 12 ( 50.00%) 0.7071* C 11 s( 35.41%)p 1.82( 64.53%)d 0.00( 0.06%) 0.0000 0.5950 -0.0081 -0.0007 -0.3550 -0.0359 -0.7197 -0.0014 0.0000 0.0000 0.0140 0.0000 0.0000 -0.0142 -0.0158 ( 50.00%) 0.7071* C 12 s( 35.30%)p 1.83( 64.63%)d 0.00( 0.06%) 0.0000 0.5941 -0.0083 -0.0007 0.3139 -0.0224 0.7392 0.0288 0.0000 0.0000 0.0162 0.0000 0.0000 -0.0116 -0.0157 36. (1.64843) BD ( 2) C 11- C 12 ( 48.92%) 0.6994* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0129 0.0000 0.0023 -0.0210 0.0000 0.0000 ( 51.08%) 0.7147* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0131 0.0000 0.0176 0.0105 0.0000 0.0000 37. (1.98385) BD ( 1) C 11- H 16 ( 62.11%) 0.7881* C 11 s( 29.11%)p 2.43( 70.81%)d 0.00( 0.08%) 0.0000 0.5394 0.0129 0.0012 -0.4874 0.0091 0.6858 -0.0125 0.0000 0.0000 -0.0214 0.0000 0.0000 -0.0074 -0.0156 ( 37.89%) 0.6155* H 16 s(100.00%) 1.0000 0.0015 38. (1.98063) BD ( 1) C 12- C 13 ( 49.82%) 0.7058* C 12 s( 35.42%)p 1.82( 64.51%)d 0.00( 0.07%) 0.0000 0.5951 -0.0084 -0.0008 0.4460 -0.0172 -0.6670 -0.0319 0.0000 0.0000 -0.0194 0.0000 0.0000 -0.0049 -0.0160 ( 50.18%) 0.7084* C 13 s( 35.74%)p 1.80( 64.20%)d 0.00( 0.06%) 0.0000 0.5977 -0.0107 0.0006 -0.4772 -0.0353 0.6427 -0.0072 0.0000 0.0000 -0.0174 0.0000 0.0000 -0.0088 -0.0156 39. (1.98348) BD ( 1) C 12- H 15 ( 62.16%) 0.7884* C 12 s( 29.21%)p 2.42( 70.72%)d 0.00( 0.07%) 0.0000 0.5403 0.0135 0.0013 -0.8371 0.0153 -0.0783 0.0014 0.0000 0.0000 0.0042 0.0000 0.0000 0.0220 -0.0155 ( 37.84%) 0.6152* H 15 s(100.00%) 1.0000 0.0015 40. (1.98210) BD ( 1) C 13- H 14 ( 62.86%) 0.7928* C 13 s( 29.42%)p 2.40( 70.50%)d 0.00( 0.07%) 0.0000 0.5423 0.0131 0.0015 -0.3494 0.0027 -0.7634 0.0139 0.0000 0.0000 0.0163 0.0000 0.0000 -0.0149 -0.0154 ( 37.14%) 0.6094* H 14 s(100.00%) 1.0000 0.0024 ---------------- non-Lewis ---------------------------------------------------- 41. (0.00836) BD*( 1) C 1- C 2 ( 49.88%) 0.7063* C 1 s( 29.65%)p 2.37( 70.29%)d 0.00( 0.06%) 0.0000 0.5441 -0.0218 -0.0020 -0.5262 -0.0035 -0.6527 -0.0005 0.0000 0.0000 0.0221 0.0000 0.0000 -0.0007 -0.0107 ( 50.12%) -0.7079* C 2 s( 28.09%)p 2.56( 71.85%)d 0.00( 0.06%) 0.0000 0.5298 -0.0143 -0.0017 0.5182 0.0103 0.6706 0.0098 0.0000 0.0000 0.0204 0.0000 0.0000 -0.0058 -0.0123 42. (0.03048) BD*( 1) C 1- O 6 ( 69.44%) 0.8333* C 1 s( 18.29%)p 4.45( 81.48%)d 0.01( 0.23%) 0.0000 0.4267 -0.0286 0.0027 -0.4943 -0.0327 0.7545 0.0100 0.0000 0.0000 -0.0379 0.0000 0.0000 -0.0173 -0.0243 ( 30.56%) -0.5528* O 6 s( 28.28%)p 2.53( 71.60%)d 0.00( 0.12%) 0.0000 0.5318 -0.0066 -0.0005 0.4817 -0.0118 -0.6956 -0.0065 0.0000 0.0000 -0.0262 0.0000 0.0000 0.0078 -0.0202 43. (0.02012) BD*( 1) C 1- H 20 ( 38.15%) 0.6176* C 1 s( 26.11%)p 2.83( 73.80%)d 0.00( 0.09%) 0.0000 -0.5107 -0.0153 -0.0003 -0.4874 -0.0033 -0.0320 0.0046 0.7066 -0.0122 -0.0018 0.0246 0.0007 -0.0086 -0.0163 ( 61.85%) -0.7865* H 20 s(100.00%) -1.0000 -0.0047 44. (0.02012) BD*( 1) C 1- H 21 ( 38.15%) 0.6176* C 1 s( 26.11%)p 2.83( 73.80%)d 0.00( 0.09%) 0.0000 -0.5107 -0.0153 -0.0003 -0.4874 -0.0033 -0.0320 0.0046 -0.7066 0.0122 -0.0018 -0.0246 -0.0007 -0.0086 -0.0163 ( 61.85%) -0.7865* H 21 s(100.00%) -1.0000 -0.0047 45. (0.00421) BD*( 1) C 2- H 3 ( 38.10%) 0.6172* C 2 s( 23.70%)p 3.22( 76.21%)d 0.00( 0.09%) 0.0000 -0.4868 -0.0037 -0.0006 -0.4618 0.0139 0.7407 0.0043 0.0000 0.0000 0.0237 0.0000 0.0000 0.0078 0.0154 ( 61.90%) -0.7868* H 3 s(100.00%) -1.0000 0.0001 46. (0.00763) BD*( 1) C 2- H 4 ( 37.98%) 0.6163* C 2 s( 24.11%)p 3.14( 75.81%)d 0.00( 0.08%) 0.0000 -0.4910 -0.0040 -0.0005 0.5084 0.0036 -0.0056 0.0107 -0.7067 0.0086 0.0006 0.0235 -0.0017 -0.0072 -0.0150 ( 62.02%) -0.7875* H 4 s(100.00%) -1.0000 -0.0015 47. (0.00763) BD*( 1) C 2- H 5 ( 37.98%) 0.6163* C 2 s( 24.11%)p 3.14( 75.81%)d 0.00( 0.08%) 0.0000 -0.4910 -0.0040 -0.0005 0.5084 0.0036 -0.0056 0.0107 0.7067 -0.0086 0.0006 -0.0235 0.0017 -0.0072 -0.0150 ( 62.02%) -0.7875* H 5 s(100.00%) -1.0000 -0.0015 48. (0.09963) BD*( 1) O 6- C 7 ( 30.84%) 0.5553* O 6 s( 32.49%)p 2.07( 67.37%)d 0.00( 0.15%) 0.0000 -0.5700 0.0042 0.0007 -0.4036 0.0022 -0.7146 -0.0055 0.0000 0.0000 -0.0318 0.0000 0.0000 0.0048 0.0205 ( 69.16%) -0.8316* C 7 s( 27.35%)p 2.65( 72.41%)d 0.01( 0.24%) 0.0000 -0.5229 0.0061 -0.0078 0.3482 0.0314 0.7756 0.0186 0.0000 0.0000 -0.0377 0.0000 0.0000 0.0243 0.0190 49. (0.06458) BD*( 1) C 7- C 8 ( 52.14%) 0.7221* C 7 s( 38.59%)p 1.59( 61.35%)d 0.00( 0.06%) 0.0000 0.6207 0.0245 -0.0063 -0.4681 0.0128 0.6274 -0.0242 0.0000 0.0000 -0.0240 0.0000 0.0000 -0.0008 -0.0055 ( 47.86%) -0.6918* C 8 s( 29.97%)p 2.33( 69.97%)d 0.00( 0.06%) 0.0000 0.5474 0.0057 0.0017 0.4946 -0.0067 -0.6745 0.0104 0.0000 0.0000 -0.0198 0.0000 0.0000 -0.0060 -0.0136 50. (0.01741) BD*( 1) C 7- O 19 ( 65.75%) 0.8108* C 7 s( 34.02%)p 1.93( 65.82%)d 0.00( 0.16%) 0.0000 0.5826 -0.0288 0.0057 0.8081 0.0655 0.0267 0.0081 0.0000 0.0000 0.0015 0.0000 0.0000 0.0371 -0.0144 ( 34.25%) -0.5853* O 19 s( 41.25%)p 1.42( 58.42%)d 0.01( 0.34%) 0.0000 0.6422 -0.0106 0.0001 -0.7628 0.0112 -0.0460 0.0026 0.0000 0.0000 0.0065 0.0000 0.0000 0.0505 -0.0275 51. (0.25979) BD*( 2) C 7- O 19 ( 69.49%) 0.8336* C 7 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0240 0.0000 0.0506 0.0040 0.0000 0.0000 ( 30.51%) -0.5524* O 19 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 -0.0099 0.0000 -0.0535 -0.0038 0.0000 0.0000 52. (0.01965) BD*( 1) C 8- C 9 ( 48.73%) 0.6981* C 8 s( 34.60%)p 1.89( 65.35%)d 0.00( 0.05%) 0.0000 -0.5882 0.0046 0.0007 -0.3457 -0.0136 -0.7307 0.0000 0.0000 0.0000 -0.0135 0.0000 0.0000 0.0099 0.0136 ( 51.27%) -0.7160* C 9 s( 34.63%)p 1.89( 65.30%)d 0.00( 0.07%) 0.0000 -0.5884 0.0062 0.0026 0.3188 -0.0138 0.7423 0.0150 0.0000 0.0000 -0.0165 0.0000 0.0000 0.0121 0.0162 53. (0.02129) BD*( 1) C 8- C 13 ( 48.79%) 0.6985* C 8 s( 35.38%)p 1.82( 64.57%)d 0.00( 0.05%) 0.0000 -0.5948 0.0061 0.0007 0.7969 0.0039 0.1019 0.0151 0.0000 0.0000 -0.0044 0.0000 0.0000 -0.0162 0.0133 ( 51.21%) -0.7156* C 13 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 -0.5896 0.0061 0.0024 -0.8054 -0.0096 -0.0498 0.0192 0.0000 0.0000 -0.0048 0.0000 0.0000 -0.0199 0.0161 54. (0.36906) BD*( 2) C 8- C 13 ( 46.56%) 0.6823* C 8 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9999 0.0008 0.0000 0.0126 -0.0010 0.0000 0.0000 ( 53.44%) -0.7310* C 13 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 0.0029 0.0000 -0.0170 -0.0125 0.0000 0.0000 55. (0.01352) BD*( 1) C 9- C 10 ( 49.89%) 0.7063* C 9 s( 35.76%)p 1.79( 64.18%)d 0.00( 0.06%) 0.0000 0.5979 -0.0114 0.0003 -0.4453 0.0195 0.6650 0.0309 0.0000 0.0000 -0.0193 0.0000 0.0000 -0.0042 -0.0155 ( 50.11%) -0.7079* C 10 s( 35.44%)p 1.82( 64.49%)d 0.00( 0.07%) 0.0000 0.5953 -0.0082 -0.0007 0.4820 0.0355 -0.6413 0.0057 0.0000 0.0000 -0.0182 0.0000 0.0000 -0.0083 -0.0160 56. (0.29787) BD*( 2) C 9- C 10 ( 51.86%) 0.7202* 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 0.9997 -0.0060 0.0000 -0.0203 0.0088 0.0000 0.0000 ( 48.14%) -0.6938* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0137 0.0000 0.0006 -0.0207 0.0000 0.0000 57. (0.01420) BD*( 1) C 9- H 18 ( 36.84%) 0.6069* C 9 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 -0.5434 -0.0136 -0.0018 -0.8357 0.0153 -0.0715 -0.0022 0.0000 0.0000 -0.0027 0.0000 0.0000 -0.0218 0.0152 ( 63.16%) -0.7948* H 18 s(100.00%) -1.0000 -0.0033 58. (0.01485) BD*( 1) C 10- C 11 ( 50.04%) 0.7074* C 10 s( 35.24%)p 1.84( 64.69%)d 0.00( 0.06%) 0.0000 -0.5936 0.0084 0.0006 0.8018 0.0197 0.0524 -0.0306 0.0000 0.0000 -0.0055 0.0000 0.0000 -0.0192 0.0157 ( 49.96%) -0.7068* C 11 s( 35.41%)p 1.82( 64.52%)d 0.00( 0.06%) 0.0000 -0.5950 0.0079 0.0007 -0.7964 -0.0130 -0.0984 -0.0335 0.0000 0.0000 -0.0021 0.0000 0.0000 -0.0198 0.0158 59. (0.01221) BD*( 1) C 10- H 17 ( 37.79%) 0.6148* C 10 s( 29.25%)p 2.42( 70.68%)d 0.00( 0.07%) 0.0000 -0.5407 -0.0135 -0.0011 -0.3499 0.0060 -0.7643 0.0141 0.0000 0.0000 -0.0169 0.0000 0.0000 0.0146 0.0155 ( 62.21%) -0.7887* H 17 s(100.00%) -1.0000 -0.0015 60. (0.01474) BD*( 1) C 11- C 12 ( 50.00%) 0.7071* C 11 s( 35.41%)p 1.82( 64.53%)d 0.00( 0.06%) 0.0000 0.5950 -0.0081 -0.0007 -0.3550 -0.0359 -0.7197 -0.0014 0.0000 0.0000 0.0140 0.0000 0.0000 -0.0142 -0.0158 ( 50.00%) -0.7071* C 12 s( 35.30%)p 1.83( 64.63%)d 0.00( 0.06%) 0.0000 0.5941 -0.0083 -0.0007 0.3139 -0.0224 0.7392 0.0288 0.0000 0.0000 0.0162 0.0000 0.0000 -0.0116 -0.0157 61. (0.32583) BD*( 2) C 11- C 12 ( 51.08%) 0.7147* C 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0129 0.0000 0.0023 -0.0210 0.0000 0.0000 ( 48.92%) -0.6994* C 12 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0131 0.0000 0.0176 0.0105 0.0000 0.0000 62. (0.01195) BD*( 1) C 11- H 16 ( 37.89%) 0.6155* C 11 s( 29.11%)p 2.43( 70.81%)d 0.00( 0.08%) 0.0000 -0.5394 -0.0129 -0.0012 0.4874 -0.0091 -0.6858 0.0125 0.0000 0.0000 0.0214 0.0000 0.0000 0.0074 0.0156 ( 62.11%) -0.7881* H 16 s(100.00%) -1.0000 -0.0015 63. (0.01413) BD*( 1) C 12- C 13 ( 50.18%) 0.7084* C 12 s( 35.42%)p 1.82( 64.51%)d 0.00( 0.07%) 0.0000 -0.5951 0.0084 0.0008 -0.4460 0.0172 0.6670 0.0319 0.0000 0.0000 0.0194 0.0000 0.0000 0.0049 0.0160 ( 49.82%) -0.7058* C 13 s( 35.74%)p 1.80( 64.20%)d 0.00( 0.06%) 0.0000 -0.5977 0.0107 -0.0006 0.4772 0.0353 -0.6427 0.0072 0.0000 0.0000 0.0174 0.0000 0.0000 0.0088 0.0156 64. (0.01212) BD*( 1) C 12- H 15 ( 37.84%) 0.6152* C 12 s( 29.21%)p 2.42( 70.72%)d 0.00( 0.07%) 0.0000 -0.5403 -0.0135 -0.0013 0.8371 -0.0153 0.0783 -0.0014 0.0000 0.0000 -0.0042 0.0000 0.0000 -0.0220 0.0155 ( 62.16%) -0.7884* H 15 s(100.00%) -1.0000 -0.0015 65. (0.01310) BD*( 1) C 13- H 14 ( 37.14%) 0.6094* C 13 s( 29.42%)p 2.40( 70.50%)d 0.00( 0.07%) 0.0000 -0.5423 -0.0131 -0.0015 0.3494 -0.0027 0.7634 -0.0139 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0149 0.0154 ( 62.86%) -0.7928* H 14 s(100.00%) -1.0000 -0.0024 66. (0.00395) RY ( 1) C 1 s( 14.14%)p 5.74( 81.19%)d 0.33( 4.68%) 0.0000 -0.0024 0.3752 -0.0251 -0.0190 -0.3744 0.0014 -0.8194 0.0000 0.0000 -0.0405 0.0000 0.0000 0.2110 0.0244 67. (0.00177) RY ( 2) C 1 s( 0.00%)p 1.00( 69.14%)d 0.45( 30.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0334 0.8308 0.0000 -0.5509 0.0719 0.0000 0.0000 68. (0.00172) RY ( 3) C 1 s( 19.92%)p 3.48( 69.25%)d 0.54( 10.83%) 0.0000 0.0131 0.4370 0.0899 -0.0402 0.8243 0.0153 -0.1058 0.0000 0.0000 -0.2274 0.0000 0.0000 0.2320 0.0523 69. (0.00088) RY ( 4) C 1 s( 12.09%)p 2.62( 31.71%)d 4.65( 56.19%) 0.0000 -0.0010 0.3460 -0.0345 -0.0251 -0.2983 0.0083 0.4769 0.0000 0.0000 0.1204 0.0000 0.0000 0.6948 0.2545 70. (0.00085) RY ( 5) C 1 s( 0.00%)p 1.00( 10.65%)d 8.39( 89.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 -0.3263 0.0000 -0.3787 0.8661 0.0000 0.0000 71. (0.00039) RY ( 6) C 1 s( 7.42%)p 1.60( 11.90%)d10.87( 80.68%) 0.0000 -0.0028 0.2444 -0.1204 0.0112 -0.2615 -0.0461 0.2199 0.0000 0.0000 -0.8694 0.0000 0.0000 -0.2180 -0.0581 72. (0.00007) RY ( 7) C 1 s( 48.88%)p 0.04( 1.94%)d 1.01( 49.18%) 73. (0.00004) RY ( 8) C 1 s( 0.00%)p 1.00( 20.33%)d 3.92( 79.67%) 74. (0.00002) RY ( 9) C 1 s( 56.19%)p 0.02( 0.85%)d 0.76( 42.96%) 75. (0.00000) RY (10) C 1 s( 41.20%)p 0.09( 3.67%)d 1.34( 55.12%) 76. (0.00202) RY ( 1) C 2 s( 1.28%)p74.30( 95.13%)d 2.81( 3.59%) 0.0000 -0.0024 0.1131 -0.0009 0.0141 0.6127 -0.0040 -0.7587 0.0000 0.0000 0.0546 0.0000 0.0000 0.1736 0.0531 77. (0.00134) RY ( 2) C 2 s( 0.00%)p 1.00( 81.59%)d 0.23( 18.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0227 0.9030 0.0000 0.3698 0.2176 0.0000 0.0000 78. (0.00020) RY ( 3) C 2 s( 7.64%)p11.11( 84.86%)d 0.98( 7.50%) 0.0000 -0.0082 -0.0303 0.2746 0.0090 -0.6921 0.0258 -0.6073 0.0000 0.0000 -0.2488 0.0000 0.0000 -0.1141 0.0055 79. (0.00017) RY ( 4) C 2 s( 85.96%)p 0.03( 2.52%)d 0.13( 11.52%) 0.0000 0.0011 0.9054 -0.1998 0.0044 -0.1567 0.0063 -0.0248 0.0000 0.0000 0.2596 0.0000 0.0000 -0.2062 -0.0724 80. (0.00007) RY ( 5) C 2 s( 3.72%)p 1.69( 6.28%)d24.23( 90.01%) 81. (0.00002) RY ( 6) C 2 s( 0.00%)p 1.00( 8.65%)d10.56( 91.35%) 82. (0.00000) RY ( 7) C 2 s( 11.87%)p 0.16( 1.88%)d 7.26( 86.25%) 83. (0.00000) RY ( 8) C 2 s( 64.50%)p 0.14( 8.85%)d 0.41( 26.65%) 84. (0.00000) RY ( 9) C 2 s( 0.00%)p 1.00( 9.87%)d 9.13( 90.13%) 85. (0.00000) RY (10) C 2 s( 25.01%)p 0.03( 0.70%)d 2.97( 74.29%) 86. (0.00066) RY ( 1) H 3 s(100.00%) 0.0001 1.0000 87. (0.00124) RY ( 1) H 4 s(100.00%) -0.0015 1.0000 88. (0.00124) RY ( 1) H 5 s(100.00%) -0.0015 1.0000 89. (0.00261) RY ( 1) O 6 s( 37.36%)p 1.46( 54.54%)d 0.22( 8.10%) 0.0000 0.0110 0.6074 -0.0676 0.0078 0.6985 -0.0045 0.2396 0.0000 0.0000 -0.0196 0.0000 0.0000 0.2726 0.0792 90. (0.00185) RY ( 2) O 6 s( 0.00%)p 1.00( 94.81%)d 0.05( 5.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 0.9737 0.0000 0.2034 -0.1027 0.0000 0.0000 91. (0.00077) RY ( 3) O 6 s( 15.25%)p 4.61( 70.38%)d 0.94( 14.36%) 0.0000 -0.0006 0.2946 0.2564 0.0066 0.1417 -0.0087 -0.8268 0.0000 0.0000 0.3084 0.0000 0.0000 -0.2174 0.0354 92. (0.00035) RY ( 4) O 6 s( 52.54%)p 0.64( 33.77%)d 0.26( 13.69%) 0.0000 -0.0045 0.6901 0.2219 0.0073 -0.5437 0.0087 0.2049 0.0000 0.0000 -0.2400 0.0000 0.0000 -0.2809 -0.0203 93. (0.00011) RY ( 5) O 6 s( 0.00%)p 1.00( 1.05%)d94.68( 98.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.1016 0.0000 0.0158 0.9946 0.0000 0.0000 94. (0.00005) RY ( 6) O 6 s( 16.68%)p 0.56( 9.30%)d 4.44( 74.02%) 95. (0.00004) RY ( 7) O 6 s( 33.35%)p 0.20( 6.65%)d 1.80( 59.99%) 96. (0.00002) RY ( 8) O 6 s( 38.94%)p 0.54( 21.12%)d 1.03( 39.94%) 97. (0.00002) RY ( 9) O 6 s( 0.00%)p 1.00( 4.26%)d22.48( 95.74%) 98. (0.00001) RY (10) O 6 s( 5.91%)p 0.77( 4.53%)d15.16( 89.56%) 99. (0.02045) RY ( 1) C 7 s( 4.17%)p22.90( 95.42%)d 0.10( 0.42%) 0.0000 0.0220 0.2006 0.0308 0.0691 -0.9263 0.0313 -0.3007 0.0000 0.0000 0.0523 0.0000 0.0000 -0.0317 -0.0208 100. (0.00698) RY ( 2) C 7 s( 8.81%)p 5.99( 52.77%)d 4.36( 38.42%) 0.0000 0.0239 0.2957 -0.0107 -0.0050 -0.2047 -0.0290 0.6964 0.0000 0.0000 -0.5698 0.0000 0.0000 0.2383 0.0525 101. (0.00341) RY ( 3) C 7 s( 0.00%)p 1.00( 1.06%)d93.10( 98.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0490 -0.0907 0.0000 0.8881 0.4480 0.0000 0.0000 102. (0.00340) RY ( 4) C 7 s( 8.95%)p 2.77( 24.79%)d 7.41( 66.27%) 0.0000 0.0050 0.2890 0.0767 -0.0036 -0.0502 0.0320 0.4943 0.0000 0.0000 0.8018 0.0000 0.0000 0.0995 -0.0992 103. (0.00100) RY ( 5) C 7 s( 3.69%)p 3.43( 12.66%)d22.66( 83.65%) 0.0000 -0.0174 0.1871 0.0403 -0.0285 0.1173 -0.0240 -0.3338 0.0000 0.0000 0.0290 0.0000 0.0000 0.9141 -0.0032 104. (0.00099) RY ( 6) C 7 s( 0.00%)p 1.00( 16.55%)d 5.04( 83.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0256 0.4060 0.0000 -0.3769 0.8321 0.0000 0.0000 105. (0.00059) RY ( 7) C 7 s( 75.77%)p 0.17( 13.10%)d 0.15( 11.13%) 0.0000 -0.0091 0.7812 0.3838 0.0254 0.2667 -0.0194 -0.2425 0.0000 0.0000 -0.1256 0.0000 0.0000 -0.2958 -0.0898 106. (0.00032) RY ( 8) C 7 s( 0.00%)p 1.00( 82.65%)d 0.21( 17.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0101 0.9091 0.0000 0.2583 -0.3268 0.0000 0.0000 107. (0.00025) RY ( 9) C 7 s( 90.62%)p 0.02( 1.68%)d 0.08( 7.70%) 0.0000 -0.0065 -0.3767 0.8742 -0.0180 -0.0844 0.0176 0.0950 0.0000 0.0000 -0.0549 0.0000 0.0000 0.0847 -0.2585 108. (0.00001) RY (10) C 7 s( 8.02%)p 0.00( 0.02%)d11.47( 91.96%) 109. (0.00554) RY ( 1) C 8 s( 0.18%)p99.99( 94.87%)d27.31( 4.95%) 0.0000 -0.0027 0.0423 0.0040 0.0191 -0.0339 -0.0095 -0.9732 0.0000 0.0000 0.2202 0.0000 0.0000 0.0290 0.0134 110. (0.00485) RY ( 2) C 8 s( 1.75%)p54.42( 95.21%)d 1.74( 3.04%) 0.0000 -0.0012 0.1323 0.0015 -0.0018 0.9756 -0.0158 0.0031 0.0000 0.0000 0.1204 0.0000 0.0000 0.1250 0.0152 111. (0.00071) RY ( 3) C 8 s( 0.00%)p 1.00( 2.70%)d36.05( 97.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0104 0.1640 0.0000 0.8602 0.4827 0.0000 0.0000 112. (0.00069) RY ( 4) C 8 s( 83.82%)p 0.01( 0.65%)d 0.19( 15.53%) 0.0000 0.0041 0.9147 -0.0386 -0.0134 -0.0735 0.0055 0.0295 0.0000 0.0000 -0.0048 0.0000 0.0000 -0.3929 0.0303 113. (0.00059) RY ( 5) C 8 s( 0.00%)p 1.00( 89.72%)d 0.11( 10.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.9472 0.0000 -0.0007 -0.3206 0.0000 0.0000 114. (0.00022) RY ( 6) C 8 s( 0.00%)p 1.00( 7.59%)d12.17( 92.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 0.2755 0.0000 -0.5097 0.8150 0.0000 0.0000 115. (0.00019) RY ( 7) C 8 s( 11.76%)p 0.11( 1.26%)d 7.40( 86.97%) 0.0000 -0.0004 0.3213 -0.1199 0.0102 -0.0767 0.0183 -0.0795 0.0000 0.0000 -0.5225 0.0000 0.0000 0.7716 -0.0365 116. (0.00008) RY ( 8) C 8 s( 88.89%)p 0.01( 0.71%)d 0.12( 10.40%) 117. (0.00004) RY ( 9) C 8 s( 8.12%)p 0.90( 7.27%)d10.43( 84.62%) 118. (0.00000) RY (10) C 8 s( 5.53%)p 0.02( 0.13%)d17.07( 94.34%) 119. (0.00507) RY ( 1) C 9 s( 0.06%)p99.99( 94.97%)d87.48( 4.97%) 0.0000 -0.0091 0.0172 -0.0138 0.0294 0.9676 0.0029 -0.1120 0.0000 0.0000 -0.0344 0.0000 0.0000 -0.2199 0.0138 120. (0.00271) RY ( 2) C 9 s( 0.03%)p99.99( 97.91%)d80.54( 2.07%) 0.0000 0.0109 -0.0033 0.0112 -0.0117 -0.0904 0.0285 -0.9849 0.0000 0.0000 -0.0857 0.0000 0.0000 0.1136 -0.0200 121. (0.00065) RY ( 3) C 9 s( 0.00%)p 1.00( 19.11%)d 4.23( 80.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0113 -0.4369 0.0000 -0.0362 0.8987 0.0000 0.0000 122. (0.00043) RY ( 4) C 9 s( 0.00%)p 1.00( 73.26%)d 0.37( 26.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0050 0.8559 0.0000 -0.3241 0.4030 0.0000 0.0000 123. (0.00020) RY ( 5) C 9 s( 83.06%)p 0.00( 0.29%)d 0.20( 16.65%) 0.0000 0.0071 0.8820 -0.2295 -0.0177 -0.0218 0.0136 -0.0441 0.0000 0.0000 0.3849 0.0000 0.0000 -0.0445 0.1278 124. (0.00010) RY ( 6) C 9 s( 17.35%)p 0.06( 0.96%)d 4.71( 81.69%) 125. (0.00004) RY ( 7) C 9 s( 52.21%)p 0.06( 3.12%)d 0.86( 44.68%) 126. (0.00003) RY ( 8) C 9 s( 41.61%)p 0.07( 2.88%)d 1.33( 55.50%) 127. (0.00001) RY ( 9) C 9 s( 0.00%)p 1.00( 7.69%)d12.01( 92.31%) 128. (0.00000) RY (10) C 9 s( 5.75%)p 0.00( 0.01%)d16.38( 94.24%) 129. (0.00464) RY ( 1) C 10 s( 0.08%)p99.99( 92.52%)d97.58( 7.40%) 0.0000 -0.0134 0.0220 -0.0097 0.0137 0.4020 0.0305 0.8732 0.0000 0.0000 -0.2038 0.0000 0.0000 0.1785 0.0254 130. (0.00234) RY ( 2) C 10 s( 0.14%)p99.99( 98.76%)d 7.78( 1.10%) 0.0000 0.0000 0.0372 0.0049 0.0363 -0.9025 -0.0165 0.4142 0.0000 0.0000 -0.0697 0.0000 0.0000 -0.0781 0.0023 131. (0.00058) RY ( 3) C 10 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0098 -0.0482 0.0000 0.9094 -0.4130 0.0000 0.0000 132. (0.00038) RY ( 4) C 10 s( 0.00%)p 1.00( 89.06%)d 0.12( 10.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0064 0.9437 0.0000 -0.0940 -0.3171 0.0000 0.0000 133. (0.00015) RY ( 5) C 10 s( 98.25%)p 0.00( 0.22%)d 0.02( 1.52%) 0.0000 0.0040 0.9580 -0.2546 -0.0114 0.0370 -0.0152 -0.0222 0.0000 0.0000 0.0034 0.0000 0.0000 -0.1077 0.0601 134. (0.00012) RY ( 6) C 10 s( 1.28%)p 0.84( 1.07%)d76.03( 97.64%) 0.0000 0.0013 0.1001 0.0530 0.0263 -0.0938 -0.0138 0.0324 0.0000 0.0000 0.6310 0.0000 0.0000 0.7600 0.0263 135. (0.00005) RY ( 7) C 10 s( 98.40%)p 0.00( 0.08%)d 0.02( 1.52%) 136. (0.00000) RY ( 8) C 10 s( 0.45%)p15.15( 6.77%)d99.99( 92.79%) 137. (0.00000) RY ( 9) C 10 s( 0.00%)p 1.00( 10.74%)d 8.31( 89.26%) 138. (0.00000) RY (10) C 10 s( 1.47%)p 0.49( 0.71%)d66.74( 97.82%) 139. (0.00459) RY ( 1) C 11 s( 0.19%)p99.99( 92.22%)d39.92( 7.59%) 0.0000 -0.0132 0.0387 -0.0151 -0.0195 -0.5548 0.0271 0.7831 0.0000 0.0000 0.2590 0.0000 0.0000 0.0899 0.0278 140. (0.00219) RY ( 2) C 11 s( 0.00%)p 1.00( 98.88%)d 0.01( 1.12%) 0.0000 0.0000 0.0014 -0.0003 -0.0321 0.8108 -0.0231 0.5744 0.0000 0.0000 0.0346 0.0000 0.0000 -0.1000 0.0000 141. (0.00065) RY ( 3) C 11 s( 0.00%)p 1.00( 1.18%)d83.76( 98.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 -0.1082 0.0000 0.7909 0.6022 0.0000 0.0000 142. (0.00039) RY ( 4) C 11 s( 0.00%)p 1.00( 88.50%)d 0.13( 11.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0074 0.9407 0.0000 0.2773 -0.1952 0.0000 0.0000 143. (0.00012) RY ( 5) C 11 s( 90.31%)p 0.00( 0.20%)d 0.11( 9.48%) 0.0000 0.0049 0.8944 -0.3211 0.0025 0.0405 -0.0187 -0.0064 0.0000 0.0000 -0.1430 0.0000 0.0000 0.2587 0.0866 144. (0.00012) RY ( 6) C 11 s( 8.47%)p 0.13( 1.10%)d10.67( 90.42%) 0.0000 0.0016 0.2736 -0.0993 0.0261 -0.0761 0.0124 -0.0664 0.0000 0.0000 0.3018 0.0000 0.0000 -0.9013 0.0284 145. (0.00004) RY ( 7) C 11 s( 98.42%)p 0.00( 0.01%)d 0.02( 1.57%) 146. (0.00000) RY ( 8) C 11 s( 0.10%)p62.66( 6.24%)d99.99( 93.66%) 147. (0.00000) RY ( 9) C 11 s( 0.00%)p 1.00( 10.36%)d 8.65( 89.64%) 148. (0.00000) RY (10) C 11 s( 2.57%)p 0.57( 1.48%)d37.29( 95.95%) 149. (0.00471) RY ( 1) C 12 s( 0.10%)p99.99( 92.67%)d69.75( 7.23%) 0.0000 -0.0134 0.0272 -0.0108 -0.0333 -0.9565 -0.0023 -0.1030 0.0000 0.0000 -0.0469 0.0000 0.0000 -0.2636 0.0239 150. (0.00236) RY ( 2) C 12 s( 0.16%)p99.99( 98.74%)d 6.64( 1.09%) 0.0000 -0.0003 0.0405 0.0022 0.0037 -0.1029 -0.0399 0.9875 0.0000 0.0000 -0.1041 0.0000 0.0000 0.0104 0.0025 151. (0.00059) RY ( 3) C 12 s( 0.00%)p 1.00( 2.34%)d41.73( 97.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 0.1528 0.0000 -0.0349 0.9876 0.0000 0.0000 152. (0.00040) RY ( 4) C 12 s( 0.00%)p 1.00( 87.34%)d 0.14( 12.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.9345 0.0000 0.3301 -0.1328 0.0000 0.0000 153. (0.00017) RY ( 5) C 12 s( 98.98%)p 0.00( 0.17%)d 0.01( 0.85%) 0.0000 0.0041 0.9642 -0.2450 0.0183 0.0210 0.0015 -0.0304 0.0000 0.0000 0.0661 0.0000 0.0000 0.0358 0.0538 154. (0.00012) RY ( 6) C 12 s( 0.62%)p 1.90( 1.17%)d99.99( 98.21%) 0.0000 0.0000 -0.0390 0.0682 0.0022 -0.0089 -0.0298 0.1038 0.0000 0.0000 0.9730 0.0000 0.0000 -0.1881 0.0005 155. (0.00005) RY ( 7) C 12 s( 98.57%)p 0.00( 0.06%)d 0.01( 1.37%) 156. (0.00000) RY ( 8) C 12 s( 0.74%)p 9.83( 7.27%)d99.99( 91.99%) 157. (0.00000) RY ( 9) C 12 s( 0.00%)p 1.00( 10.36%)d 8.65( 89.64%) 158. (0.00000) RY (10) C 12 s( 0.90%)p 0.06( 0.06%)d99.99( 99.04%) 159. (0.00465) RY ( 1) C 13 s( 0.02%)p99.99( 94.29%)d99.99( 5.69%) 0.0000 0.0109 0.0012 0.0087 0.0108 0.3199 0.0279 0.9163 0.0000 0.0000 0.1771 0.0000 0.0000 -0.1586 -0.0189 160. (0.00242) RY ( 2) C 13 s( 0.03%)p99.99( 98.07%)d71.27( 1.91%) 0.0000 0.0095 -0.0093 0.0096 -0.0242 0.9286 0.0172 -0.3428 0.0000 0.0000 -0.0280 0.0000 0.0000 -0.1338 -0.0197 161. (0.00072) RY ( 3) C 13 s( 0.00%)p 1.00( 29.47%)d 2.39( 70.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0087 0.5428 0.0000 0.7975 -0.2632 0.0000 0.0000 162. (0.00046) RY ( 4) C 13 s( 0.00%)p 1.00( 63.67%)d 0.57( 36.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0033 0.7979 0.0000 -0.3919 0.4580 0.0000 0.0000 163. (0.00017) RY ( 5) C 13 s( 70.02%)p 0.01( 0.57%)d 0.42( 29.41%) 0.0000 0.0041 0.8101 -0.2096 -0.0110 0.0631 0.0215 -0.0334 0.0000 0.0000 0.3953 0.0000 0.0000 0.3693 0.0371 164. (0.00010) RY ( 6) C 13 s( 29.97%)p 0.03( 0.98%)d 2.30( 69.05%) 165. (0.00005) RY ( 7) C 13 s( 47.37%)p 0.07( 3.45%)d 1.04( 49.18%) 166. (0.00003) RY ( 8) C 13 s( 50.66%)p 0.05( 2.66%)d 0.92( 46.68%) 167. (0.00001) RY ( 9) C 13 s( 0.00%)p 1.00( 6.91%)d13.48( 93.09%) 168. (0.00000) RY (10) C 13 s( 2.00%)p 0.06( 0.11%)d48.95( 97.89%) 169. (0.00109) RY ( 1) H 14 s(100.00%) -0.0024 1.0000 170. (0.00081) RY ( 1) H 15 s(100.00%) -0.0015 1.0000 171. (0.00080) RY ( 1) H 16 s(100.00%) -0.0015 1.0000 172. (0.00080) RY ( 1) H 17 s(100.00%) -0.0015 1.0000 173. (0.00153) RY ( 1) H 18 s(100.00%) -0.0033 1.0000 174. (0.00143) RY ( 1) O 19 s( 4.18%)p22.83( 95.51%)d 0.07( 0.30%) 0.0000 0.0027 0.1699 -0.1138 -0.0089 -0.0611 0.0097 -0.9753 0.0000 0.0000 -0.0063 0.0000 0.0000 -0.0387 0.0384 175. (0.00064) RY ( 2) O 19 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0159 0.9925 0.0000 0.1082 0.0542 0.0000 0.0000 176. (0.00012) RY ( 3) O 19 s( 92.13%)p 0.01( 0.63%)d 0.08( 7.24%) 0.0000 -0.0012 0.8053 0.5224 0.0011 -0.0299 -0.0093 0.0730 0.0000 0.0000 -0.1782 0.0000 0.0000 0.1983 -0.0359 177. (0.00010) RY ( 4) O 19 s( 0.13%)p99.99( 90.10%)d73.46( 9.77%) 178. (0.00006) RY ( 5) O 19 s( 34.27%)p 0.03( 1.19%)d 1.88( 64.55%) 179. (0.00004) RY ( 6) O 19 s( 61.84%)p 0.06( 3.58%)d 0.56( 34.58%) 180. (0.00003) RY ( 7) O 19 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 181. (0.00000) RY ( 8) O 19 s( 4.35%)p 0.39( 1.70%)d21.62( 93.96%) 182. (0.00000) RY ( 9) O 19 s( 0.00%)p 1.00( 1.66%)d59.08( 98.34%) 183. (0.00000) RY (10) O 19 s( 3.13%)p 2.52( 7.86%)d28.48( 89.01%) 184. (0.00201) RY ( 1) H 20 s(100.00%) -0.0047 1.0000 185. (0.00201) RY ( 1) H 21 s(100.00%) -0.0047 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 12. LP ( 1) O 6 -- -- 90.0 183.7 -- -- -- -- 13. LP ( 2) O 6 -- -- 0.4 21.6 -- -- -- -- 14. LP ( 1) O 19 -- -- 90.0 2.2 -- -- -- -- 15. LP ( 2) O 19 -- -- 90.0 93.5 -- -- -- -- 18. BD ( 1) C 1- H 20 143.7 1.5 145.0 2.8 1.5 -- -- -- 19. BD ( 1) C 1- H 21 36.3 1.5 35.0 2.8 1.5 -- -- -- 23. BD ( 1) O 6- C 7 90.0 60.3 -- -- -- 90.0 244.1 3.8 24. BD ( 1) C 7- C 8 90.0 127.7 -- -- -- 90.0 306.6 1.2 26. BD ( 2) C 7- O 19 90.0 3.4 178.0 5.5 88.0 179.4 184.0 89.4 27. BD ( 1) C 8- C 9 90.0 65.5 90.0 64.1 1.4 -- -- -- 28. BD ( 1) C 8- C 13 90.0 185.3 90.0 187.6 2.3 90.0 4.1 1.2 29. BD ( 2) C 8- C 13 90.0 185.3 179.5 180.7 89.5 179.3 27.5 89.3 30. BD ( 1) C 9- C 10 90.0 125.4 90.0 123.7 1.7 90.0 307.1 1.7 31. BD ( 2) C 9- C 10 90.0 125.4 179.2 147.6 89.3 0.7 279.9 89.4 33. BD ( 1) C 10- C 11 90.0 185.4 90.0 183.6 1.8 90.0 7.2 1.8 35. BD ( 1) C 11- C 12 90.0 245.3 90.0 243.6 1.8 90.0 67.1 1.8 36. BD ( 2) C 11- C 12 90.0 245.3 0.7 267.4 89.3 0.7 39.1 89.4 38. BD ( 1) C 12- C 13 90.0 305.2 90.0 303.6 1.6 90.0 126.7 1.5 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 12. LP ( 1) O 6 41. BD*( 1) C 1- C 2 1.20 0.89 0.029 12. LP ( 1) O 6 43. BD*( 1) C 1- H 20 0.86 0.95 0.026 12. LP ( 1) O 6 44. BD*( 1) C 1- H 21 0.86 0.95 0.026 12. LP ( 1) O 6 45. BD*( 1) C 2- H 3 0.55 0.94 0.020 12. LP ( 1) O 6 49. BD*( 1) C 7- C 8 0.84 0.93 0.025 12. LP ( 1) O 6 50. BD*( 1) C 7- O 19 7.19 1.10 0.080 12. LP ( 1) O 6 66. RY ( 1) C 1 0.92 1.41 0.032 12. LP ( 1) O 6 68. RY ( 3) C 1 0.95 1.36 0.032 12. LP ( 1) O 6 99. RY ( 1) C 7 1.54 1.34 0.040 12. LP ( 1) O 6 102. RY ( 4) C 7 1.08 2.62 0.047 13. LP ( 2) O 6 43. BD*( 1) C 1- H 20 4.67 0.77 0.054 13. LP ( 2) O 6 44. BD*( 1) C 1- H 21 4.67 0.77 0.054 13. LP ( 2) O 6 51. BD*( 2) C 7- O 19 49.16 0.33 0.114 13. LP ( 2) O 6 70. RY ( 5) C 1 1.02 2.06 0.041 13. LP ( 2) O 6 101. RY ( 3) C 7 1.78 2.45 0.059 13. LP ( 2) O 6 104. RY ( 6) C 7 0.51 2.03 0.029 13. LP ( 2) O 6 106. RY ( 8) C 7 0.58 1.16 0.023 14. LP ( 1) O 19 48. BD*( 1) O 6- C 7 0.88 0.93 0.026 14. LP ( 1) O 19 49. BD*( 1) C 7- C 8 2.19 0.98 0.041 14. LP ( 1) O 19 99. RY ( 1) C 7 10.41 1.39 0.107 14. LP ( 1) O 19 105. RY ( 7) C 7 0.58 3.24 0.039 15. LP ( 2) O 19 41. BD*( 1) C 1- C 2 0.86 0.64 0.021 15. LP ( 2) O 19 48. BD*( 1) O 6- C 7 34.38 0.63 0.132 15. LP ( 2) O 19 49. BD*( 1) C 7- C 8 18.68 0.69 0.101 15. LP ( 2) O 19 100. RY ( 2) C 7 1.77 1.75 0.050 15. LP ( 2) O 19 102. RY ( 4) C 7 2.28 2.37 0.066 16. BD ( 1) C 1- C 2 48. BD*( 1) O 6- C 7 1.69 0.93 0.035 16. BD ( 1) C 1- C 2 89. RY ( 1) O 6 1.02 1.78 0.038 17. BD ( 1) C 1- O 6 45. BD*( 1) C 2- H 3 1.20 1.16 0.033 17. BD ( 1) C 1- O 6 49. BD*( 1) C 7- C 8 2.60 1.15 0.049 17. BD ( 1) C 1- O 6 76. RY ( 1) C 2 0.61 1.45 0.026 17. BD ( 1) C 1- O 6 99. RY ( 1) C 7 0.78 1.56 0.031 17. BD ( 1) C 1- O 6 105. RY ( 7) C 7 0.56 3.41 0.039 18. BD ( 1) C 1- H 20 46. BD*( 1) C 2- H 4 2.57 0.94 0.044 18. BD ( 1) C 1- H 20 77. RY ( 2) C 2 0.59 1.43 0.026 18. BD ( 1) C 1- H 20 90. RY ( 2) O 6 0.63 1.57 0.028 19. BD ( 1) C 1- H 21 47. BD*( 1) C 2- H 5 2.57 0.94 0.044 19. BD ( 1) C 1- H 21 77. RY ( 2) C 2 0.59 1.43 0.026 19. BD ( 1) C 1- H 21 90. RY ( 2) O 6 0.63 1.57 0.028 20. BD ( 1) C 2- H 3 42. BD*( 1) C 1- O 6 4.47 0.74 0.051 21. BD ( 1) C 2- H 4 42. BD*( 1) C 1- O 6 0.65 0.74 0.020 21. BD ( 1) C 2- H 4 43. BD*( 1) C 1- H 20 2.48 0.93 0.043 22. BD ( 1) C 2- H 5 42. BD*( 1) C 1- O 6 0.65 0.74 0.020 22. BD ( 1) C 2- H 5 44. BD*( 1) C 1- H 21 2.48 0.93 0.043 23. BD ( 1) O 6- C 7 41. BD*( 1) C 1- C 2 0.95 1.20 0.030 23. BD ( 1) O 6- C 7 52. BD*( 1) C 8- C 9 1.30 1.38 0.038 23. BD ( 1) O 6- C 7 110. RY ( 2) C 8 0.88 2.09 0.038 24. BD ( 1) C 7- C 8 42. BD*( 1) C 1- O 6 2.89 0.85 0.044 24. BD ( 1) C 7- C 8 52. BD*( 1) C 8- C 9 0.94 1.16 0.029 24. BD ( 1) C 7- C 8 53. BD*( 1) C 8- C 13 1.28 1.16 0.034 24. BD ( 1) C 7- C 8 55. BD*( 1) C 9- C 10 2.04 1.17 0.044 24. BD ( 1) C 7- C 8 63. BD*( 1) C 12- C 13 1.64 1.17 0.039 24. BD ( 1) C 7- C 8 66. RY ( 1) C 1 0.65 1.50 0.028 24. BD ( 1) C 7- C 8 119. RY ( 1) C 9 1.57 1.85 0.048 24. BD ( 1) C 7- C 8 159. RY ( 1) C 13 1.37 1.86 0.045 24. BD ( 1) C 7- C 8 174. RY ( 1) O 19 0.99 1.89 0.039 25. BD ( 1) C 7- O 19 49. BD*( 1) C 7- C 8 0.98 1.34 0.032 25. BD ( 1) C 7- O 19 53. BD*( 1) C 8- C 13 0.87 1.48 0.032 25. BD ( 1) C 7- O 19 66. RY ( 1) C 1 0.56 1.82 0.028 25. BD ( 1) C 7- O 19 109. RY ( 1) C 8 0.50 2.23 0.030 26. BD ( 2) C 7- O 19 51. BD*( 2) C 7- O 19 0.83 0.39 0.016 26. BD ( 2) C 7- O 19 54. BD*( 2) C 8- C 13 5.16 0.40 0.041 27. BD ( 1) C 8- C 9 48. BD*( 1) O 6- C 7 1.89 0.97 0.038 27. BD ( 1) C 8- C 9 49. BD*( 1) C 7- C 8 1.30 1.02 0.033 27. BD ( 1) C 8- C 9 53. BD*( 1) C 8- C 13 2.68 1.16 0.050 27. BD ( 1) C 8- C 9 55. BD*( 1) C 9- C 10 1.52 1.17 0.038 27. BD ( 1) C 8- C 9 57. BD*( 1) C 9- H 18 1.09 1.07 0.031 27. BD ( 1) C 8- C 9 59. BD*( 1) C 10- H 17 1.90 1.06 0.040 27. BD ( 1) C 8- C 9 65. BD*( 1) C 13- H 14 1.85 1.07 0.040 27. BD ( 1) C 8- C 9 99. RY ( 1) C 7 1.23 1.43 0.037 27. BD ( 1) C 8- C 9 129. RY ( 1) C 10 1.04 1.85 0.039 27. BD ( 1) C 8- C 9 130. RY ( 2) C 10 0.94 1.30 0.031 27. BD ( 1) C 8- C 9 159. RY ( 1) C 13 0.67 1.86 0.032 28. BD ( 1) C 8- C 13 49. BD*( 1) C 7- C 8 1.17 1.03 0.031 28. BD ( 1) C 8- C 13 50. BD*( 1) C 7- O 19 1.59 1.20 0.039 28. BD ( 1) C 8- C 13 52. BD*( 1) C 8- C 9 2.68 1.16 0.050 28. BD ( 1) C 8- C 13 57. BD*( 1) C 9- H 18 1.68 1.08 0.038 28. BD ( 1) C 8- C 13 63. BD*( 1) C 12- C 13 1.58 1.17 0.038 28. BD ( 1) C 8- C 13 64. BD*( 1) C 12- H 15 1.84 1.06 0.039 28. BD ( 1) C 8- C 13 65. BD*( 1) C 13- H 14 1.12 1.07 0.031 28. BD ( 1) C 8- C 13 99. RY ( 1) C 7 0.53 1.43 0.025 28. BD ( 1) C 8- C 13 119. RY ( 1) C 9 0.73 1.86 0.033 28. BD ( 1) C 8- C 13 149. RY ( 1) C 12 1.07 1.85 0.040 28. BD ( 1) C 8- C 13 150. RY ( 2) C 12 0.92 1.31 0.031 29. BD ( 2) C 8- C 13 51. BD*( 2) C 7- O 19 22.97 0.26 0.069 29. BD ( 2) C 8- C 13 56. BD*( 2) C 9- C 10 21.24 0.28 0.069 29. BD ( 2) C 8- C 13 61. BD*( 2) C 11- C 12 18.94 0.28 0.065 29. BD ( 2) C 8- C 13 104. RY ( 6) C 7 0.83 1.96 0.036 29. BD ( 2) C 8- C 13 121. RY ( 3) C 9 1.06 1.93 0.040 29. BD ( 2) C 8- C 13 152. RY ( 4) C 12 1.78 0.99 0.037 29. BD ( 2) C 8- C 13 162. RY ( 4) C 13 0.58 1.32 0.025 30. BD ( 1) C 9- C 10 49. BD*( 1) C 7- C 8 2.44 1.03 0.045 30. BD ( 1) C 9- C 10 52. BD*( 1) C 8- C 9 1.76 1.16 0.040 30. BD ( 1) C 9- C 10 57. BD*( 1) C 9- H 18 1.13 1.08 0.031 30. BD ( 1) C 9- C 10 58. BD*( 1) C 10- C 11 1.57 1.16 0.038 30. BD ( 1) C 9- C 10 59. BD*( 1) C 10- H 17 1.01 1.06 0.029 30. BD ( 1) C 9- C 10 62. BD*( 1) C 11- H 16 1.88 1.06 0.040 30. BD ( 1) C 9- C 10 110. RY ( 2) C 8 2.26 1.87 0.058 30. BD ( 1) C 9- C 10 139. RY ( 1) C 11 0.92 1.85 0.037 30. BD ( 1) C 9- C 10 140. RY ( 2) C 11 0.84 1.30 0.030 31. BD ( 2) C 9- C 10 54. BD*( 2) C 8- C 13 19.29 0.28 0.066 31. BD ( 2) C 9- C 10 61. BD*( 2) C 11- C 12 21.87 0.28 0.070 31. BD ( 2) C 9- C 10 111. RY ( 3) C 8 0.52 2.15 0.030 31. BD ( 2) C 9- C 10 142. RY ( 4) C 11 1.79 0.97 0.037 32. BD ( 1) C 9- H 18 52. BD*( 1) C 8- C 9 0.55 1.06 0.021 32. BD ( 1) C 9- H 18 53. BD*( 1) C 8- C 13 3.69 1.06 0.056 32. BD ( 1) C 9- H 18 55. BD*( 1) C 9- C 10 0.53 1.07 0.021 32. BD ( 1) C 9- H 18 58. BD*( 1) C 10- C 11 3.11 1.06 0.051 32. BD ( 1) C 9- H 18 109. RY ( 1) C 8 0.80 1.80 0.034 32. BD ( 1) C 9- H 18 110. RY ( 2) C 8 0.59 1.76 0.029 32. BD ( 1) C 9- H 18 129. RY ( 1) C 10 0.90 1.75 0.035 33. BD ( 1) C 10- C 11 55. BD*( 1) C 9- C 10 1.58 1.18 0.038 33. BD ( 1) C 10- C 11 57. BD*( 1) C 9- H 18 1.92 1.08 0.041 33. BD ( 1) C 10- C 11 59. BD*( 1) C 10- H 17 1.01 1.06 0.029 33. BD ( 1) C 10- C 11 60. BD*( 1) C 11- C 12 1.50 1.16 0.037 33. BD ( 1) C 10- C 11 62. BD*( 1) C 11- H 16 0.97 1.06 0.029 33. BD ( 1) C 10- C 11 64. BD*( 1) C 12- H 15 1.90 1.06 0.040 33. BD ( 1) C 10- C 11 119. RY ( 1) C 9 0.68 1.86 0.032 33. BD ( 1) C 10- C 11 120. RY ( 2) C 9 1.29 1.38 0.038 33. BD ( 1) C 10- C 11 149. RY ( 1) C 12 0.93 1.85 0.037 33. BD ( 1) C 10- C 11 150. RY ( 2) C 12 0.91 1.30 0.031 34. BD ( 1) C 10- H 17 52. BD*( 1) C 8- C 9 3.18 1.06 0.052 34. BD ( 1) C 10- H 17 60. BD*( 1) C 11- C 12 3.07 1.06 0.051 34. BD ( 1) C 10- H 17 119. RY ( 1) C 9 0.78 1.76 0.033 34. BD ( 1) C 10- H 17 139. RY ( 1) C 11 0.91 1.75 0.036 35. BD ( 1) C 11- C 12 58. BD*( 1) C 10- C 11 1.51 1.16 0.037 35. BD ( 1) C 11- C 12 59. BD*( 1) C 10- H 17 1.89 1.07 0.040 35. BD ( 1) C 11- C 12 62. BD*( 1) C 11- H 16 0.97 1.06 0.029 35. BD ( 1) C 11- C 12 63. BD*( 1) C 12- C 13 1.57 1.17 0.038 35. BD ( 1) C 11- C 12 64. BD*( 1) C 12- H 15 1.01 1.06 0.029 35. BD ( 1) C 11- C 12 65. BD*( 1) C 13- H 14 1.88 1.07 0.040 35. BD ( 1) C 11- C 12 129. RY ( 1) C 10 0.94 1.86 0.037 35. BD ( 1) C 11- C 12 130. RY ( 2) C 10 0.88 1.30 0.030 35. BD ( 1) C 11- C 12 159. RY ( 1) C 13 0.82 1.86 0.035 35. BD ( 1) C 11- C 12 160. RY ( 2) C 13 1.06 1.37 0.034 36. BD ( 2) C 11- C 12 54. BD*( 2) C 8- C 13 22.33 0.28 0.071 36. BD ( 2) C 11- C 12 56. BD*( 2) C 9- C 10 18.61 0.28 0.065 36. BD ( 2) C 11- C 12 132. RY ( 4) C 10 1.36 0.96 0.032 36. BD ( 2) C 11- C 12 162. RY ( 4) C 13 1.89 1.32 0.045 37. BD ( 1) C 11- H 16 55. BD*( 1) C 9- C 10 3.07 1.08 0.051 37. BD ( 1) C 11- H 16 63. BD*( 1) C 12- C 13 3.10 1.08 0.052 37. BD ( 1) C 11- H 16 129. RY ( 1) C 10 0.92 1.76 0.036 37. BD ( 1) C 11- H 16 149. RY ( 1) C 12 0.92 1.75 0.036 38. BD ( 1) C 12- C 13 49. BD*( 1) C 7- C 8 2.87 1.03 0.048 38. BD ( 1) C 12- C 13 53. BD*( 1) C 8- C 13 1.84 1.16 0.041 38. BD ( 1) C 12- C 13 60. BD*( 1) C 11- C 12 1.58 1.16 0.038 38. BD ( 1) C 12- C 13 62. BD*( 1) C 11- H 16 1.86 1.06 0.040 38. BD ( 1) C 12- C 13 64. BD*( 1) C 12- H 15 1.00 1.06 0.029 38. BD ( 1) C 12- C 13 65. BD*( 1) C 13- H 14 1.10 1.07 0.031 38. BD ( 1) C 12- C 13 109. RY ( 1) C 8 2.43 1.91 0.061 38. BD ( 1) C 12- C 13 139. RY ( 1) C 11 0.91 1.85 0.037 38. BD ( 1) C 12- C 13 140. RY ( 2) C 11 0.85 1.30 0.030 39. BD ( 1) C 12- H 15 53. BD*( 1) C 8- C 13 3.21 1.06 0.052 39. BD ( 1) C 12- H 15 58. BD*( 1) C 10- C 11 3.07 1.06 0.051 39. BD ( 1) C 12- H 15 139. RY ( 1) C 11 0.92 1.76 0.036 39. BD ( 1) C 12- H 15 159. RY ( 1) C 13 0.84 1.76 0.034 40. BD ( 1) C 13- H 14 52. BD*( 1) C 8- C 9 3.58 1.06 0.055 40. BD ( 1) C 13- H 14 53. BD*( 1) C 8- C 13 0.55 1.06 0.022 40. BD ( 1) C 13- H 14 60. BD*( 1) C 11- C 12 3.13 1.06 0.051 40. BD ( 1) C 13- H 14 63. BD*( 1) C 12- C 13 0.53 1.07 0.021 40. BD ( 1) C 13- H 14 109. RY ( 1) C 8 1.02 1.81 0.038 40. BD ( 1) C 13- H 14 149. RY ( 1) C 12 0.93 1.75 0.036 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C9H10O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.24282 2. CR ( 1) C 2 1.99999 -10.18672 3. CR ( 1) O 6 2.00000 -19.18754 4. CR ( 1) C 7 2.00000 -10.31140 5. CR ( 1) C 8 2.00000 -10.20339 6. CR ( 1) C 9 2.00000 -10.19606 7. CR ( 1) C 10 2.00000 -10.19617 8. CR ( 1) C 11 2.00000 -10.20046 9. CR ( 1) C 12 2.00000 -10.19685 10. CR ( 1) C 13 2.00000 -10.19857 11. CR ( 1) O 19 2.00000 -19.12964 12. LP ( 1) O 6 1.96338 -0.49427 50(v),99(v),41(v),102(v) 68(v),66(v),43(v),44(v) 49(v),45(r) 13. LP ( 2) O 6 1.79494 -0.31598 51(v),43(v),44(v),101(v) 70(v),106(v),104(v) 14. LP ( 1) O 19 1.97732 -0.54257 99(v),49(v),48(v),105(v) 15. LP ( 2) O 19 1.84747 -0.24936 48(v),49(v),102(v),100(v) 41(r) 16. BD ( 1) C 1- C 2 1.99206 -0.54312 48(v),89(v) 17. BD ( 1) C 1- O 6 1.98874 -0.71600 49(v),45(v),99(v),76(v) 105(v) 18. BD ( 1) C 1- H 20 1.98751 -0.48882 46(v),90(v),77(v) 19. BD ( 1) C 1- H 21 1.98751 -0.48882 47(v),90(v),77(v) 20. BD ( 1) C 2- H 3 1.98352 -0.47411 42(v) 21. BD ( 1) C 2- H 4 1.98980 -0.47203 43(v),42(v) 22. BD ( 1) C 2- H 5 1.98980 -0.47203 44(v),42(v) 23. BD ( 1) O 6- C 7 1.99213 -0.80618 52(v),41(v),110(v) 24. BD ( 1) C 7- C 8 1.97550 -0.58369 42(v),55(v),63(v),119(v) 159(v),53(g),174(v),52(g) 66(r) 25. BD ( 1) C 7- O 19 1.99654 -0.90493 49(g),53(v),66(r),109(v) 26. BD ( 2) C 7- O 19 1.98279 -0.37008 54(v),51(g) 27. BD ( 1) C 8- C 9 1.97455 -0.58420 53(g),59(v),48(v),65(v) 55(g),49(g),99(v),57(g) 129(v),130(v),159(v) 28. BD ( 1) C 8- C 13 1.97698 -0.58826 52(g),64(v),57(v),50(v) 63(g),49(g),65(g),149(v) 150(v),119(v),99(v) 29. BD ( 2) C 8- C 13 1.63915 -0.24693 51(v),56(v),61(v),152(v) 121(v),104(v),162(g) 30. BD ( 1) C 9- C 10 1.98076 -0.58735 49(v),110(v),62(v),52(g) 58(g),57(g),59(g),139(v) 140(v) 31. BD ( 2) C 9- C 10 1.65083 -0.24636 61(v),54(v),142(v),111(v) 32. BD ( 1) C 9- H 18 1.98164 -0.48050 53(v),58(v),129(v),109(v) 110(v),52(g),55(g) 33. BD ( 1) C 10- C 11 1.98195 -0.58750 57(v),64(v),55(g),60(g) 120(v),59(g),62(g),149(v) 150(v),119(v) 34. BD ( 1) C 10- H 17 1.98346 -0.48723 52(v),60(v),139(v),119(v) 35. BD ( 1) C 11- C 12 1.98195 -0.58808 59(v),65(v),63(g),58(g) 160(v),64(g),62(g),129(v) 130(v),159(v) 36. BD ( 2) C 11- C 12 1.64843 -0.24791 54(v),56(v),162(v),132(v) 37. BD ( 1) C 11- H 16 1.98385 -0.49031 63(v),55(v),129(v),149(v) 38. BD ( 1) C 12- C 13 1.98063 -0.58794 49(v),109(v),62(v),53(g) 60(g),65(g),64(g),139(v) 140(v) 39. BD ( 1) C 12- H 15 1.98348 -0.48823 53(v),58(v),139(v),159(v) 40. BD ( 1) C 13- H 14 1.98210 -0.48568 52(v),60(v),109(v),149(v) 53(g),63(g) ------ non-Lewis ---------------------------------- 41. BD*( 1) C 1- C 2 0.00836 0.39496 42. BD*( 1) C 1- O 6 0.03048 0.26452 43. BD*( 1) C 1- H 20 0.02012 0.45496 44. BD*( 1) C 1- H 21 0.02012 0.45496 45. BD*( 1) C 2- H 3 0.00421 0.44592 46. BD*( 1) C 2- H 4 0.00763 0.45068 47. BD*( 1) C 2- H 5 0.00763 0.45068 48. BD*( 1) O 6- C 7 0.09963 0.38269 49. BD*( 1) C 7- C 8 0.06458 0.43852 50. BD*( 1) C 7- O 19 0.01741 0.61033 51. BD*( 2) C 7- O 19 0.25979 0.01693 52. BD*( 1) C 8- C 9 0.01965 0.57503 53. BD*( 1) C 8- C 13 0.02129 0.57515 54. BD*( 2) C 8- C 13 0.36906 0.03387 55. BD*( 1) C 9- C 10 0.01352 0.58899 56. BD*( 2) C 9- C 10 0.29787 0.03703 57. BD*( 1) C 9- H 18 0.01420 0.49048 58. BD*( 1) C 10- C 11 0.01485 0.57664 59. BD*( 1) C 10- H 17 0.01221 0.47707 60. BD*( 1) C 11- C 12 0.01474 0.57681 61. BD*( 2) C 11- C 12 0.32583 0.03217 62. BD*( 1) C 11- H 16 0.01195 0.47438 63. BD*( 1) C 12- C 13 0.01413 0.58566 64. BD*( 1) C 12- H 15 0.01212 0.47552 65. BD*( 1) C 13- H 14 0.01310 0.48495 66. RY ( 1) C 1 0.00395 0.91477 67. RY ( 2) C 1 0.00177 1.27935 68. RY ( 3) C 1 0.00172 0.87000 69. RY ( 4) C 1 0.00088 1.54238 70. RY ( 5) C 1 0.00085 1.74621 71. RY ( 6) C 1 0.00039 2.05076 72. RY ( 7) C 1 0.00007 2.01236 73. RY ( 8) C 1 0.00004 1.71331 74. RY ( 9) C 1 0.00002 3.27788 75. RY (10) C 1 0.00000 2.65382 76. RY ( 1) C 2 0.00202 0.73683 77. RY ( 2) C 2 0.00134 0.93639 78. RY ( 3) C 2 0.00020 0.90456 79. RY ( 4) C 2 0.00017 1.46845 80. RY ( 5) C 2 0.00007 2.05769 81. RY ( 6) C 2 0.00002 1.92119 82. RY ( 7) C 2 0.00000 2.01324 83. RY ( 8) C 2 0.00000 3.15985 84. RY ( 9) C 2 0.00000 1.73216 85. RY (10) C 2 0.00000 2.50156 86. RY ( 1) H 3 0.00066 0.65050 87. RY ( 1) H 4 0.00124 0.65149 88. RY ( 1) H 5 0.00124 0.65149 89. RY ( 1) O 6 0.00261 1.23313 90. RY ( 2) O 6 0.00185 1.08127 91. RY ( 3) O 6 0.00077 1.97831 92. RY ( 4) O 6 0.00035 2.02087 93. RY ( 5) O 6 0.00011 1.95207 94. RY ( 6) O 6 0.00005 2.28309 95. RY ( 7) O 6 0.00004 3.04331 96. RY ( 8) O 6 0.00002 2.67597 97. RY ( 9) O 6 0.00002 1.88897 98. RY (10) O 6 0.00001 2.27003 99. RY ( 1) C 7 0.02045 0.84509 100. RY ( 2) C 7 0.00698 1.50127 101. RY ( 3) C 7 0.00341 2.13235 102. RY ( 4) C 7 0.00340 2.12301 103. RY ( 5) C 7 0.00100 2.33498 104. RY ( 6) C 7 0.00099 1.70966 105. RY ( 7) C 7 0.00059 2.69750 106. RY ( 8) C 7 0.00032 0.84337 107. RY ( 9) C 7 0.00025 2.10515 108. RY (10) C 7 0.00001 2.32745 109. RY ( 1) C 8 0.00554 1.32163 110. RY ( 2) C 8 0.00485 1.28008 111. RY ( 3) C 8 0.00071 1.90491 112. RY ( 4) C 8 0.00069 1.31081 113. RY ( 5) C 8 0.00059 0.82200 114. RY ( 6) C 8 0.00022 1.80172 115. RY ( 7) C 8 0.00019 2.36185 116. RY ( 8) C 8 0.00008 4.04534 117. RY ( 9) C 8 0.00004 2.34484 118. RY (10) C 8 0.00000 2.38969 119. RY ( 1) C 9 0.00507 1.26841 120. RY ( 2) C 9 0.00271 0.78935 121. RY ( 3) C 9 0.00065 1.68475 122. RY ( 4) C 9 0.00043 0.93763 123. RY ( 5) C 9 0.00020 1.21809 124. RY ( 6) C 9 0.00010 2.23609 125. RY ( 7) C 9 0.00004 3.21676 126. RY ( 8) C 9 0.00003 3.14376 127. RY ( 9) C 9 0.00001 1.74395 128. RY (10) C 9 0.00000 2.37020 129. RY ( 1) C 10 0.00464 1.26722 130. RY ( 2) C 10 0.00234 0.71641 131. RY ( 3) C 10 0.00058 1.94082 132. RY ( 4) C 10 0.00038 0.71589 133. RY ( 5) C 10 0.00015 1.02527 134. RY ( 6) C 10 0.00012 2.35431 135. RY ( 7) C 10 0.00005 4.21337 136. RY ( 8) C 10 0.00000 2.13694 137. RY ( 9) C 10 0.00000 1.70027 138. RY (10) C 10 0.00000 2.33961 139. RY ( 1) C 11 0.00459 1.26686 140. RY ( 2) C 11 0.00219 0.71043 141. RY ( 3) C 11 0.00065 1.92119 142. RY ( 4) C 11 0.00039 0.72299 143. RY ( 5) C 11 0.00012 1.11822 144. RY ( 6) C 11 0.00012 2.22772 145. RY ( 7) C 11 0.00004 4.20572 146. RY ( 8) C 11 0.00000 2.12635 147. RY ( 9) C 11 0.00000 1.70049 148. RY (10) C 11 0.00000 2.34810 149. RY ( 1) C 12 0.00471 1.26451 150. RY ( 2) C 12 0.00236 0.71722 151. RY ( 3) C 12 0.00059 1.91055 152. RY ( 4) C 12 0.00040 0.74044 153. RY ( 5) C 12 0.00017 1.01479 154. RY ( 6) C 12 0.00012 2.35115 155. RY ( 7) C 12 0.00005 4.22002 156. RY ( 8) C 12 0.00000 2.21137 157. RY ( 9) C 12 0.00000 1.70263 158. RY (10) C 12 0.00000 2.26724 159. RY ( 1) C 13 0.00465 1.27442 160. RY ( 2) C 13 0.00242 0.78459 161. RY ( 3) C 13 0.00072 1.54036 162. RY ( 4) C 13 0.00046 1.07163 163. RY ( 5) C 13 0.00017 1.43798 164. RY ( 6) C 13 0.00010 2.01724 165. RY ( 7) C 13 0.00005 3.11840 166. RY ( 8) C 13 0.00003 3.26249 167. RY ( 9) C 13 0.00001 1.75014 168. RY (10) C 13 0.00000 2.33933 169. RY ( 1) H 14 0.00109 0.60653 170. RY ( 1) H 15 0.00081 0.57140 171. RY ( 1) H 16 0.00080 0.57013 172. RY ( 1) H 17 0.00080 0.57238 173. RY ( 1) H 18 0.00153 0.60705 174. RY ( 1) O 19 0.00143 1.30724 175. RY ( 2) O 19 0.00064 1.03041 176. RY ( 3) O 19 0.00012 2.41260 177. RY ( 4) O 19 0.00010 1.34536 178. RY ( 5) O 19 0.00006 2.63953 179. RY ( 6) O 19 0.00004 2.48870 180. RY ( 7) O 19 0.00003 1.82995 181. RY ( 8) O 19 0.00000 2.18632 182. RY ( 9) O 19 0.00000 2.01701 183. RY (10) O 19 0.00000 2.65572 184. RY ( 1) H 20 0.00201 0.64267 185. RY ( 1) H 21 0.00201 0.64267 ------------------------------- Total Lewis 78.17873 ( 97.7234%) Valence non-Lewis 1.69447 ( 2.1181%) Rydberg non-Lewis 0.12681 ( 0.1585%) ------------------------------- Total unit 1 80.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 6 2 19 2 END BOND S 1 2 S 1 6 S 1 20 S 1 21 S 2 3 S 2 4 S 2 5 S 6 7 S 7 8 D 7 19 S 8 9 D 8 13 D 9 10 S 9 18 S 10 11 S 10 17 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.07626014 2 2 0 139 0 2.000 1.225 2 53/122 0.07204041 52 178 0 269 0 0.115 0.049 3 77/377 0.07190808 51 1106 -10 0 0 0.016 0.007 QPNRT(77/377): D(0)=0.09924778; D(w)=0.07190808; dbmax=0.016; dbrms=0.007 Timing(sec): search=13.41; Gram matrix=3.90; minimize=0.19; other=0.34 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 1 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 3. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6. O 1 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 1 0 1 0 0 0 0 0 0 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 0 0 0 0 0 0 10. C 0 0 0 0 0 0 0 0 1 0 2 0 0 0 0 0 1 11. C 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 1 0 12. C 0 0 0 0 0 0 0 0 0 0 1 0 2 0 1 0 0 13. C 0 0 0 0 0 0 0 1 0 0 0 2 0 1 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 17. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 18. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 19. O 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 ---- --- --- --- --- 1. C 0 0 1 1 2. C 0 0 0 0 3. H 0 0 0 0 4. H 0 0 0 0 5. H 0 0 0 0 6. O 0 0 0 0 7. C 0 2 0 0 8. C 0 0 0 0 9. C 1 0 0 0 10. C 0 0 0 0 11. C 0 0 0 0 12. C 0 0 0 0 13. C 0 0 0 0 14. H 0 0 0 0 15. H 0 0 0 0 16. H 0 0 0 0 17. H 0 0 0 0 18. H 0 0 0 0 19. O 0 2 0 0 20. H 0 0 0 0 21. H 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 10.97 2 10.91 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13) 3 10.46 O 6- C 7, ( C 7- O 19), ( O 6), O 19 4 10.40 O 6- C 7, ( C 7- O 19), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( O 6), O 19 5 5.06 ( O 6- C 7), C 7- O 19, O 6, ( O 19) 6 5.00 ( O 6- C 7), C 7- O 19, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), O 6, ( O 19) 7 3.29 ( C 7- C 8), C 7- O 19, C 8, ( O 19) 8 3.23 ( C 7- C 8), C 7- O 19, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 8, ( O 19) 9 2.30 C 7- C 8, ( C 7- O 19), ( C 8- C 9), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( O 6), C 9, O 19 10 1.49 ( O 6- C 7), C 7- O 19, ( C 8- C 9), ( C 8- C 9), C 8- C 13, C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( C 13- H 14), O 6, H 14, ( O 19) 11 1.43 ( C 1- O 6), ( C 7- C 8), C 7- O 19, C 1, O 6, ( O 19) 12 1.37 ( C 1- O 6), ( C 7- C 8), C 7- O 19, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 1, O 6, ( O 19) 13 1.17 C 7- C 8, ( C 7- O 19), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 13 14 1.17 ( O 6- C 7), C 7- O 19, ( C 8- C 9), ( C 8- C 9), C 8- C 13, C 9- C 10, C 9- C 10, ( C 10- C 11), ( C 10- H 17), C 11- C 12, ( C 12- C 13), O 6, H 17, ( O 19) 15 1.11 C 7- C 8, ( C 7- O 19), ( C 8- C 9), C 9 16 0.99 C 10- C 11, ( C 10- H 17), ( C 11- C 12), C 12 17 0.98 ( C 11- C 12), C 12- C 13, ( C 13- H 14), C 11 18 0.91 ( C 7- C 8), ( C 8- C 9), C 8- C 13, C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( C 12- C 13), C 7 19 0.81 C 1- C 2, ( C 1- H 20), ( C 2- H 4), H 4 20 0.81 C 1- C 2, ( C 1- H 21), ( C 2- H 5), H 5 21 0.78 C 8- C 9, ( C 8- C 13), ( C 9- H 18), C 13 22 0.78 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), ( C 10- C 11), C 11- C 12, C 11- C 12, ( C 12- C 13), ( C 12- H 15), C 10 23 0.76 C 1- C 2, ( C 1- H 21), ( C 2- H 5), H 21 24 0.76 C 1- C 2, ( C 1- H 20), ( C 2- H 4), H 20 25 0.75 C 1- C 2, ( C 1- H 21), ( C 2- H 5), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), H 5 26 0.75 C 1- C 2, ( C 1- H 20), ( C 2- H 4), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), H 4 27 0.75 ( C 1- C 2), C 1- O 6, ( O 6- C 7), C 7- O 19, C 2, ( O 19) 28 0.74 ( C 9- C 10), C 10- C 11, ( C 11- H 16), H 16 29 0.73 C 1- C 2, ( C 1- O 6), ( C 2- H 3), ( O 6- C 7), C 7- O 19, H 3, O 6, ( O 19) 30 0.73 ( C 7- C 8), C 8- C 9, ( C 9- C 10), C 7 31 0.71 ( C 8- C 9), C 8- C 13, C 9- C 10, C 9- C 10, ( C 9- H 18), ( C 10- C 11), ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 11 32 0.70 C 1- C 2, ( C 1- H 20), ( C 2- H 4), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), H 20 33 0.70 C 1- C 2, ( C 1- H 21), ( C 2- H 5), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), H 21 34 0.69 ( C 1- C 2), C 1- O 6, ( O 6- C 7), C 7- O 19, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), C 2, ( O 19) 35 0.67 C 1- C 2, ( C 1- O 6), ( C 2- H 3), ( O 6- C 7), C 7- O 19, ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), H 3, O 6, ( O 19) 36 0.67 ( C 8- C 13), C 12- C 13, ( C 12- H 15), H 15 37 0.67 C 8- C 9, ( C 8- C 13), ( C 9- H 18), H 18 38 0.66 ( C 8- C 13), C 12- C 13, ( C 12- H 15), C 8 39 0.65 ( C 9- C 10), C 10- C 11, ( C 11- H 16), C 9 40 0.64 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, C 11- C 12, ( C 11- H 16), ( C 12- C 13), ( C 12- C 13), H 16 41 0.61 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, C 11- C 12, ( C 11- H 16), ( C 12- C 13), ( C 12- C 13), C 13 42 0.61 C 1- C 2, ( C 1- O 6), ( C 2- H 3), O 6 43 0.59 ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), ( C 10- C 11), C 11- C 12, C 11- C 12, ( C 12- C 13), ( C 12- H 15), H 15 44 0.56 C 7- C 8, ( C 7- O 19), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( O 6), C 13, O 19 45 0.55 ( C 8- C 9), C 8- C 13, C 9- C 10, C 9- C 10, ( C 9- H 18), ( C 10- C 11), ( C 10- C 11), C 11- C 12, ( C 12- C 13), H 18 46 0.55 C 1- C 2, ( C 1- O 6), ( C 2- H 3), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), O 6 47 0.50 C 10- C 11, ( C 10- H 17), ( C 11- C 12), H 17 48 0.49 C 7- C 8, ( C 7- O 19), ( C 8- C 9), ( O 6), C 9, O 19 49 0.48 C 1- O 6, ( C 1- H 21), ( O 6), H 21 50 0.48 C 1- O 6, ( C 1- H 20), ( O 6), H 20 51 0.48 O 6- C 7, ( C 7- O 19), C 10- C 11, ( C 10- H 17), ( C 11- C 12), ( O 6), C 12, O 19 52 0.47 O 6- C 7, ( C 7- O 19), ( C 11- C 12), C 12- C 13, ( C 13- H 14), ( O 6), C 11, O 19 53 0.42 C 1- O 6, ( C 1- H 20), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( O 6), H 20 54 0.42 C 1- O 6, ( C 1- H 21), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( O 6), H 21 55 0.40 O 6- C 7, ( C 7- C 8), ( C 7- O 19), ( C 8- C 9), C 8- C 13, C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( C 12- C 13), ( O 6), C 7, O 19 56 0.30 C 1- C 2, ( C 1- H 20), ( C 2- H 4), O 6- C 7, ( C 7- O 19), H 4, ( O 6), O 19 57 0.30 C 1- C 2, ( C 1- H 21), ( C 2- H 5), O 6- C 7, ( C 7- O 19), H 5, ( O 6), O 19 58 0.27 O 6- C 7, ( C 7- O 19), C 8- C 9, ( C 8- C 13), ( C 9- H 18), ( O 6), C 13, O 19 59 0.27 O 6- C 7, ( C 7- O 19), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), ( C 10- C 11), C 11- C 12, C 11- C 12, ( C 12- C 13), ( C 12- H 15), ( O 6), C 10, O 19 60 0.25 C 1- C 2, ( C 1- H 21), ( C 2- H 5), O 6- C 7, ( C 7- O 19), ( O 6), O 19, H 21 61 0.25 C 1- C 2, ( C 1- H 20), ( C 2- H 4), O 6- C 7, ( C 7- O 19), ( O 6), O 19, H 20 62 0.24 C 1- C 2, ( C 1- H 21), ( C 2- H 5), O 6- C 7, ( C 7- O 19), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), H 5, ( O 6), O 19 63 0.24 C 1- C 2, ( C 1- H 20), ( C 2- H 4), O 6- C 7, ( C 7- O 19), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), H 4, ( O 6), O 19 64 0.23 O 6- C 7, ( C 7- O 19), ( C 9- C 10), C 10- C 11, ( C 11- H 16), ( O 6), H 16, O 19 65 0.22 O 6- C 7, ( C 7- C 8), ( C 7- O 19), C 8- C 9, ( C 9- C 10), ( O 6), C 7, O 19 66 0.20 O 6- C 7, ( C 7- O 19), ( C 8- C 9), C 8- C 13, C 9- C 10, C 9- C 10, ( C 9- H 18), ( C 10- C 11), ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( O 6), C 11, O 19 67 0.19 C 1- C 2, ( C 1- H 20), ( C 2- H 4), O 6- C 7, ( C 7- O 19), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( O 6), O 19, H 20 68 0.19 C 1- C 2, ( C 1- H 21), ( C 2- H 5), O 6- C 7, ( C 7- O 19), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, ( C 12- C 13), ( O 6), O 19, H 21 69 0.17 ( C 11- C 12), C 12- C 13, ( C 13- H 14), H 14 70 0.16 O 6- C 7, ( C 7- O 19), ( C 8- C 13), C 12- C 13, ( C 12- H 15), ( O 6), H 15, O 19 71 0.16 O 6- C 7, ( C 7- O 19), C 8- C 9, ( C 8- C 13), ( C 9- H 18), ( O 6), H 18, O 19 72 0.15 O 6- C 7, ( C 7- O 19), ( C 8- C 13), C 12- C 13, ( C 12- H 15), ( O 6), C 8, O 19 73 0.14 O 6- C 7, ( C 7- O 19), ( C 9- C 10), C 10- C 11, ( C 11- H 16), ( O 6), C 9, O 19 74 0.13 O 6- C 7, ( C 7- O 19), ( C 8- C 9), C 8- C 13, C 9- C 10, ( C 10- C 11), C 11- C 12, C 11- C 12, ( C 11- H 16), ( C 12- C 13), ( C 12- C 13), ( O 6), H 16, O 19 others 0.22 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0280 1.0912 0.0000 0.0000 0.0000 0.9787 0.0000 0.0000 0.0000 c --- 1.0650 0.0000 0.0000 0.0000 0.5806 0.0000 0.0000 0.0000 i --- 0.0261 0.0000 0.0000 0.0000 0.3981 0.0000 0.0000 0.0000 2. C t 1.0912 0.0144 0.9744 0.9601 0.9601 0.0000 0.0000 0.0000 0.0000 c 1.0650 --- 0.7424 0.7293 0.7293 0.0000 0.0000 0.0000 0.0000 i 0.0261 --- 0.2320 0.2308 0.2308 0.0000 0.0000 0.0000 0.0000 3. H t 0.0000 0.9744 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7424 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2320 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. H t 0.0000 0.9601 0.0000 0.0210 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7293 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2308 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.9601 0.0000 0.0000 0.0210 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7293 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2308 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 6. O t 0.9787 0.0000 0.0000 0.0000 0.0000 1.8664 1.1072 0.0000 0.0000 c 0.5806 0.0000 0.0000 0.0000 0.0000 --- 0.5879 0.0000 0.0000 i 0.3981 0.0000 0.0000 0.0000 0.0000 --- 0.5194 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.1072 0.0225 0.9407 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.5879 --- 0.8634 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.5194 --- 0.0773 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9407 0.0733 1.4614 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8634 --- 1.3797 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0773 --- 0.0817 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4614 0.0469 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3797 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0817 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5010 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4574 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0436 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4767 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4021 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0746 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9662 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7117 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2545 19. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.9296 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1458 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7839 0.0000 0.0000 20. H t 0.9510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.9510 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2256 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. 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 4. 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 5. 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 6. O 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 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 1.4767 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4021 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0746 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 1.5010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9662 c 1.4574 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7117 i 0.0436 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2545 10. C t 0.0105 1.5038 0.0000 0.0000 0.0000 0.0000 0.0000 0.9686 0.0000 c --- 1.4620 0.0000 0.0000 0.0000 0.0000 0.0000 0.7321 0.0000 i --- 0.0418 0.0000 0.0000 0.0000 0.0000 0.0000 0.2365 0.0000 11. C t 1.5038 0.0237 1.4971 0.0000 0.0000 0.0000 0.9678 0.0000 0.0000 c 1.4620 --- 1.4597 0.0000 0.0000 0.0000 0.7332 0.0000 0.0000 i 0.0418 --- 0.0374 0.0000 0.0000 0.0000 0.2345 0.0000 0.0000 12. C t 0.0000 1.4971 0.0147 1.5037 0.0000 0.9665 0.0000 0.0000 0.0000 c 0.0000 1.4597 --- 1.4575 0.0000 0.7314 0.0000 0.0000 0.0000 i 0.0000 0.0374 --- 0.0461 0.0000 0.2351 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 1.5037 0.0348 0.9689 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4575 --- 0.7196 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0461 --- 0.2493 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9689 0.0166 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7196 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2493 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.9665 0.0000 0.0000 0.0149 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7314 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2351 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.9678 0.0000 0.0000 0.0000 0.0000 0.0173 0.0000 0.0000 c 0.0000 0.7332 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.2345 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.9686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0167 0.0000 c 0.7321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.2365 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0142 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. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 ---- ------ ------ ------ 1. C t 0.0000 0.9510 0.9510 c 0.0000 0.7254 0.7254 i 0.0000 0.2256 0.2256 2. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 3. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 4. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 6. O t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 7. C t 1.9296 0.0000 0.0000 c 1.1458 0.0000 0.0000 i 0.7839 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 9. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 10. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 19. O t 2.0476 0.0000 0.0000 c --- 0.0000 0.0000 i --- 0.0000 0.0000 20. H t 0.0000 0.0280 0.0000 c 0.0000 --- 0.0000 i 0.0000 --- 0.0000 21. H t 0.0000 0.0000 0.0280 c 0.0000 0.0000 --- i 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9720 3.0966 0.8754 8.0000 2. C 3.9856 3.2660 0.7196 8.0000 3. H 0.9744 0.7424 0.2320 1.9768 4. H 0.9601 0.7293 0.2308 1.9621 5. H 0.9601 0.7293 0.2308 1.9621 6. O 2.0860 1.1685 0.9175 7.9048 7. C 3.9775 2.5970 1.3805 8.0000 8. C 3.8788 3.6451 0.2337 7.9041 9. C 3.9286 3.5488 0.3798 7.9510 10. C 3.9734 3.6515 0.3219 7.9678 11. C 3.9687 3.6549 0.3137 7.9846 12. C 3.9672 3.6486 0.3186 7.9638 13. C 3.9493 3.5793 0.3700 7.9683 14. H 0.9689 0.7196 0.2493 1.9710 15. H 0.9665 0.7314 0.2351 1.9628 16. H 0.9678 0.7332 0.2345 1.9700 17. H 0.9686 0.7321 0.2365 1.9707 18. H 0.9662 0.7117 0.2545 1.9607 19. O 1.9296 1.1458 0.7839 7.9544 20. H 0.9510 0.7254 0.2256 1.9580 21. H 0.9510 0.7254 0.2256 1.9580 $NRTSTR STR ! Wgt=10.97%; rhoNL=1.82704; D(0)=0.09940 LONE 6 2 19 2 END BOND S 1 2 S 1 6 S 1 20 S 1 21 S 2 3 S 2 4 S 2 5 S 6 7 S 7 8 D 7 19 D 8 9 S 8 13 S 9 10 S 9 18 D 10 11 S 10 17 S 11 12 S 11 16 D 12 13 S 12 15 S 13 14 END END STR ! Wgt=10.91%; rhoNL=1.82127; D(0)=0.09925 LONE 6 2 19 2 END BOND S 1 2 S 1 6 S 1 20 S 1 21 S 2 3 S 2 4 S 2 5 S 6 7 S 7 8 D 7 19 S 8 9 D 8 13 D 9 10 S 9 18 S 10 11 S 10 17 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 END END STR ! Wgt=10.46%; rhoNL=2.17354; D(0)=0.10842 LONE 6 1 19 3 END BOND S 1 2 S 1 6 S 1 20 S 1 21 S 2 3 S 2 4 S 2 5 D 6 7 S 7 8 S 7 19 D 8 9 S 8 13 S 9 10 S 9 18 D 10 11 S 10 17 S 11 12 S 11 16 D 12 13 S 12 15 S 13 14 END END STR ! Wgt=10.40%; rhoNL=2.16777; D(0)=0.10827 LONE 6 1 19 3 END BOND S 1 2 S 1 6 S 1 20 S 1 21 S 2 3 S 2 4 S 2 5 D 6 7 S 7 8 S 7 19 S 8 9 D 8 13 D 9 10 S 9 18 S 10 11 S 10 17 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 END END STR ! Wgt=5.06%; rhoNL=2.33794; D(0)=0.11244 LONE 6 3 19 1 END BOND S 1 2 S 1 6 S 1 20 S 1 21 S 2 3 S 2 4 S 2 5 S 7 8 T 7 19 D 8 9 S 8 13 S 9 10 S 9 18 D 10 11 S 10 17 S 11 12 S 11 16 D 12 13 S 12 15 S 13 14 END END STR ! Wgt=5.00%; rhoNL=2.33218; D(0)=0.11230 LONE 6 3 19 1 END BOND S 1 2 S 1 6 S 1 20 S 1 21 S 2 3 S 2 4 S 2 5 S 7 8 T 7 19 S 8 9 D 8 13 D 9 10 S 9 18 S 10 11 S 10 17 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 END END STR ! Wgt=3.29%; rhoNL=2.69967; D(0)=0.12082 LONE 6 2 8 1 19 1 END BOND S 1 2 S 1 6 S 1 20 S 1 21 S 2 3 S 2 4 S 2 5 S 6 7 T 7 19 D 8 9 S 8 13 S 9 10 S 9 18 D 10 11 S 10 17 S 11 12 S 11 16 D 12 13 S 12 15 S 13 14 END END STR ! Wgt=3.23%; rhoNL=2.69390; D(0)=0.12069 LONE 6 2 8 1 19 1 END BOND S 1 2 S 1 6 S 1 20 S 1 21 S 2 3 S 2 4 S 2 5 S 6 7 T 7 19 S 8 9 D 8 13 D 9 10 S 9 18 S 10 11 S 10 17 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 END END STR ! Wgt=2.30%; rhoNL=4.29302; D(0)=0.15235 LONE 6 1 9 1 19 3 END BOND S 1 2 S 1 6 S 1 20 S 1 21 S 2 3 S 2 4 S 2 5 S 6 7 D 7 8 S 7 19 D 8 13 D 9 10 S 9 18 S 10 11 S 10 17 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 END END STR ! Wgt=1.49%; rhoNL=4.26668; D(0)=0.15188 LONE 6 3 14 1 19 1 END BOND S 1 2 S 1 6 S 1 20 S 1 21 S 2 3 S 2 4 S 2 5 S 7 8 T 7 19 T 8 13 D 9 10 S 9 18 S 10 11 S 10 17 D 11 12 S 11 16 S 12 13 S 12 15 END END STR ! Wgt=1.43%; rhoNL=3.72138; D(0)=0.14185 LONE 1 1 6 3 19 1 END BOND S 1 2 S 1 20 S 1 21 S 2 3 S 2 4 S 2 5 S 6 7 T 7 19 D 8 9 S 8 13 S 9 10 S 9 18 D 10 11 S 10 17 S 11 12 S 11 16 D 12 13 S 12 15 S 13 14 END END STR ! Wgt=1.37%; rhoNL=3.71562; D(0)=0.14174 LONE 1 1 6 3 19 1 END BOND S 1 2 S 1 20 S 1 21 S 2 3 S 2 4 S 2 5 S 6 7 T 7 19 S 8 9 D 8 13 D 9 10 S 9 18 S 10 11 S 10 17 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 END END STR ! Wgt=1.17%; rhoNL=3.23745; D(0)=0.13231 LONE 6 2 13 1 19 2 END BOND S 1 2 S 1 6 S 1 20 S 1 21 S 2 3 S 2 4 S 2 5 S 6 7 D 7 8 S 7 19 S 8 9 S 8 13 D 9 10 S 9 18 S 10 11 S 10 17 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 END END STR ! Wgt=1.17%; rhoNL=4.26705; D(0)=0.15189 LONE 6 3 17 1 19 1 END BOND S 1 2 S 1 6 S 1 20 S 1 21 S 2 3 S 2 4 S 2 5 S 7 8 T 7 19 D 8 13 T 9 10 S 9 18 S 10 11 D 11 12 S 11 16 S 12 13 S 12 15 S 13 14 END END STR ! Wgt=1.11%; rhoNL=3.24691; D(0)=0.13250 LONE 6 2 9 1 19 2 END BOND S 1 2 S 1 6 S 1 20 S 1 21 S 2 3 S 2 4 S 2 5 S 6 7 D 7 8 S 7 19 S 8 9 S 8 13 S 9 10 S 9 18 D 10 11 S 10 17 S 11 12 S 11 16 D 12 13 S 12 15 S 13 14 END END $END NBO analysis completed in 19.02 CPU seconds (19 wall seconds) Maximum scratch memory used by NBO was 54500178 words (415.80 MB) Maximum scratch memory used by G16NBO was 61071 words (0.47 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556494/Gau-18631.EUF" Read unf file /scratch/webmo-13362/556494/Gau-18631.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C9H10O2 ethyl benzoate NAtoms= 21 NBasis= 185 NBsUse= 185 ICharg= 0 Multip= 1 NE= 80 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 21 LenBuf= 4000 NRI=1 N= 21 Recovered energy= -499.447760685 dipole= -0.762382346388 -0.181552891081 -0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C9H10O2\BESSELMAN\29-Dec-2020\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C9H10O2 ethyl benzoate\\0,1\C\C,1,1.517137878\H,2,1.095472863,1,109.8 152398\H,2,1.094809087,1,110.9610013,3,119.7231093,0\H,2,1.094809087,1 ,110.9610013,3,-119.7231093,0\O,1,1.444713833,2,107.5006396,3,180.,0\C ,6,1.352687488,1,115.8068796,2,180.,0\C,7,1.491270406,6,112.5235001,1, 180.,0\C,8,1.401475656,7,117.770808,6,180.,0\C,9,1.392603286,8,120.122 2906,7,180.,0\C,10,1.397489038,9,119.9741694,8,0.,0\C,11,1.397088468,1 0,120.0665272,9,0.,0\C,8,1.401842903,9,119.7996803,10,0.,0\H,13,1.0842 29169,8,119.5455229,9,180.,0\H,12,1.086588605,13,119.7956452,8,180.,0\ H,11,1.086884274,10,119.9859187,9,180.,0\H,10,1.086517988,11,120.11719 15,12,180.,0\H,9,1.085069495,10,121.3117231,11,180.,0\O,7,1.216240814, 8,124.3604547,9,0.,0\H,1,1.094837413,2,112.1041466,3,60.4975555,0\H,1, 1.094837413,2,112.1041466,3,-60.4975555,0\\Version=ES64L-G16RevC.01\St ate=1-A'\HF=-499.4477607\RMSD=3.456e-09\Dipole=-0.4885564,0.,0.6127813 \Quadrupole=2.4016927,-3.7800995,1.3784068,0.,5.7687382,0.\PG=CS [SG(C 9H6O2),X(H4)]\\@ The archive entry for this job was punched. SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 6 minutes 6.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 32.6 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 29 06:07:42 2020.