Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/93500/Gau-41558.inp" -scrdir="/scratch/webmo-1704971/93500/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 41559. 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 9-Jan-2024 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------------------------- C8H8O2 Knoevenagel reactant 1 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 O 11 B11 6 A10 5 D9 0 H 11 B12 6 A11 5 D10 0 H 5 B13 6 A12 7 D11 0 H 4 B14 5 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.42177 B2 1.35755 B3 1.40264 B4 1.3938 B5 1.39854 B6 1.40822 B7 1.409 B8 1.08546 B9 1.08575 B10 1.47277 B11 1.21813 B12 1.11403 B13 1.08829 B14 1.08366 B15 1.09106 B16 1.09735 B17 1.09735 A1 118.69535 A2 124.52727 A3 119.16887 A4 121.18809 A5 119.02893 A6 120.08781 A7 118.2815 A8 118.47943 A9 120.27897 A10 125.008 A11 114.45371 A12 119.42729 A13 119.79981 A14 105.79018 A15 111.42554 A16 111.42554 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 0. D11 180. D12 180. D13 180. D14 -61.22789 D15 61.22789 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.421768 3 6 0 1.190821 0.000000 2.073598 4 6 0 2.443047 0.000000 1.441673 5 6 0 3.597832 0.000000 2.222163 6 6 0 3.527913 0.000000 3.618949 7 6 0 2.263976 0.000000 4.239877 8 6 0 1.109457 0.000000 3.480249 9 1 0 0.125467 0.000000 3.938486 10 1 0 2.220097 0.000000 5.324737 11 6 0 4.761054 0.000000 4.424193 12 8 0 4.800663 0.000000 5.641683 13 1 0 5.701640 0.000000 3.827240 14 1 0 4.571259 0.000000 1.735522 15 1 0 2.523430 0.000000 0.361003 16 1 0 -1.049888 0.000000 -0.296894 17 1 0 0.491682 0.895398 -0.400852 18 1 0 0.491682 -0.895398 -0.400852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421768 0.000000 3 C 2.391205 1.357548 0.000000 4 C 2.836706 2.443129 1.402640 0.000000 5 C 4.228759 3.685787 2.411592 1.393805 0.000000 6 C 5.054005 4.156173 2.801805 2.432584 1.398535 7 C 4.806469 3.614876 2.417525 2.803928 2.418748 8 C 3.652811 2.338427 1.409003 2.436033 2.788332 9 H 3.940484 2.519844 2.147740 3.406648 3.873381 10 H 5.769025 4.490211 3.410178 3.889459 3.394719 11 C 6.499317 5.628693 4.274559 3.777377 2.490386 12 O 7.407763 6.391717 5.075646 4.816475 3.624902 13 H 6.867057 6.188295 4.839706 4.038484 2.646183 14 H 4.889626 4.582013 3.397301 2.148402 1.088291 15 H 2.549122 2.737320 2.169983 1.083656 2.149013 16 H 1.091060 2.013967 3.261903 3.901694 5.286488 17 H 1.097347 2.089362 2.722762 2.829216 4.162945 18 H 1.097347 2.089362 2.722762 2.829216 4.162945 6 7 8 9 10 6 C 0.000000 7 C 1.408222 0.000000 8 C 2.422430 1.382009 0.000000 9 H 3.417417 2.159642 1.085457 0.000000 10 H 2.149441 1.085747 2.153057 2.511805 0.000000 11 C 1.472770 2.503871 3.771629 4.660962 2.695819 12 O 2.389841 2.898248 4.277475 4.975774 2.599957 13 H 2.183684 3.462341 4.605274 5.577282 3.789939 14 H 2.153106 3.405194 3.876615 4.961664 4.290737 15 H 3.409281 3.887542 3.424765 4.306810 4.972994 16 H 6.024126 5.618184 4.350814 4.395442 6.503502 17 H 5.116565 5.047686 4.030674 4.445864 6.047440 18 H 5.116565 5.047686 4.030674 4.445864 6.047440 11 12 13 14 15 11 C 0.000000 12 O 1.218134 0.000000 13 H 1.114026 2.025823 0.000000 14 H 2.695361 3.912891 2.377614 0.000000 15 H 4.638585 5.750771 4.702746 2.466355 0.000000 16 H 7.487036 8.336405 7.911487 5.977291 3.633378 17 H 6.504639 7.475378 6.769207 4.691352 2.347373 18 H 6.504639 7.475378 6.769207 4.691352 2.347373 16 17 18 16 H 0.000000 17 H 1.785772 0.000000 18 H 1.785772 1.790796 0.000000 Stoichiometry C8H8O2 Framework group CS[SG(C8H6O2),X(H2)] Deg. of freedom 32 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 1.134578 3.430426 0.000000 2 8 0 -0.073684 2.681075 0.000000 3 6 0 0.000000 1.325528 0.000000 4 6 0 1.197022 0.594407 0.000000 5 6 0 1.142374 -0.798326 0.000000 6 6 0 -0.081509 -1.475091 0.000000 7 6 0 -1.275358 -0.728222 0.000000 8 6 0 -1.238299 0.653290 0.000000 9 1 0 -2.146340 1.247998 0.000000 10 1 0 -2.220432 -1.262714 0.000000 11 6 0 -0.115896 -2.947460 0.000000 12 8 0 -1.129680 -3.622806 0.000000 13 1 0 0.887154 -3.432172 0.000000 14 1 0 2.068986 -1.369087 0.000000 15 1 0 2.157775 1.095669 0.000000 16 1 0 0.833538 4.479133 0.000000 17 1 0 1.734378 3.223851 0.895398 18 1 0 1.734378 3.223851 -0.895398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6683479 0.6943896 0.6068230 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+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 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 124 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 124 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 166 basis functions, 312 primitive gaussians, 166 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 480.4211887496 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 166 RedAO= T EigKep= 4.34D-04 NBF= 124 42 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 124 42 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") 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') 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) = -460.098684298 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0093 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19578 -19.13504 -10.26747 -10.26635 -10.25433 Alpha occ. eigenvalues -- -10.21071 -10.20306 -10.20248 -10.19763 -10.19599 Alpha occ. eigenvalues -- -1.08200 -1.02978 -0.86532 -0.77767 -0.76051 Alpha occ. eigenvalues -- -0.71916 -0.63386 -0.62541 -0.57249 -0.54569 Alpha occ. eigenvalues -- -0.50260 -0.48302 -0.48222 -0.45812 -0.44097 Alpha occ. eigenvalues -- -0.43423 -0.41446 -0.40232 -0.39408 -0.37706 Alpha occ. eigenvalues -- -0.36937 -0.33907 -0.32651 -0.26555 -0.24717 Alpha occ. eigenvalues -- -0.23433 Alpha virt. eigenvalues -- -0.05114 -0.01275 0.05163 0.08420 0.09750 Alpha virt. eigenvalues -- 0.11983 0.12696 0.14395 0.15469 0.16167 Alpha virt. eigenvalues -- 0.16843 0.17471 0.18859 0.23896 0.26049 Alpha virt. eigenvalues -- 0.27244 0.30948 0.34821 0.36165 0.37453 Alpha virt. eigenvalues -- 0.48016 0.49724 0.49977 0.51615 0.52700 Alpha virt. eigenvalues -- 0.54742 0.55612 0.55705 0.56773 0.57832 Alpha virt. eigenvalues -- 0.58755 0.59053 0.61222 0.63749 0.64526 Alpha virt. eigenvalues -- 0.65598 0.69910 0.71029 0.72954 0.77427 Alpha virt. eigenvalues -- 0.80773 0.81389 0.82510 0.83237 0.84610 Alpha virt. eigenvalues -- 0.84622 0.85646 0.87593 0.90607 0.92213 Alpha virt. eigenvalues -- 0.94633 0.96651 0.98249 1.00331 1.00578 Alpha virt. eigenvalues -- 1.03289 1.03643 1.08096 1.10802 1.14946 Alpha virt. eigenvalues -- 1.19220 1.21067 1.23364 1.25650 1.31491 Alpha virt. eigenvalues -- 1.33399 1.36367 1.38007 1.39585 1.43125 Alpha virt. eigenvalues -- 1.44167 1.48312 1.49054 1.50845 1.54635 Alpha virt. eigenvalues -- 1.61493 1.67138 1.72530 1.76055 1.76363 Alpha virt. eigenvalues -- 1.80495 1.83219 1.85531 1.88476 1.92216 Alpha virt. eigenvalues -- 1.92412 1.96396 1.98548 2.02405 2.03891 Alpha virt. eigenvalues -- 2.05514 2.06825 2.09282 2.10606 2.13730 Alpha virt. eigenvalues -- 2.13930 2.23243 2.23462 2.29442 2.30297 Alpha virt. eigenvalues -- 2.31717 2.32451 2.36520 2.37555 2.51436 Alpha virt. eigenvalues -- 2.52125 2.54497 2.60673 2.65140 2.65574 Alpha virt. eigenvalues -- 2.67593 2.73390 2.75532 2.81777 2.89695 Alpha virt. eigenvalues -- 2.96855 2.97607 3.06312 3.19012 3.42135 Alpha virt. eigenvalues -- 3.91269 4.03210 4.08313 4.10834 4.16898 Alpha virt. eigenvalues -- 4.23891 4.30818 4.34891 4.48808 4.75138 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19578 -19.13504 -10.26747 -10.26635 -10.25433 1 1 C 1S 0.00001 0.00001 -0.00015 -0.00004 0.99293 2 2S 0.00020 0.00003 -0.00014 -0.00005 0.04933 3 2PX -0.00038 0.00001 -0.00002 -0.00002 -0.00071 4 2PY -0.00017 -0.00001 -0.00001 0.00003 -0.00067 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00172 -0.00011 -0.00008 0.00019 -0.01395 7 3PX 0.00078 -0.00003 0.00040 0.00004 -0.00034 8 3PY 0.00029 0.00012 -0.00058 -0.00020 0.00077 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00034 0.00001 -0.00007 -0.00001 -0.00890 11 4YY 0.00010 0.00000 0.00013 -0.00001 -0.00901 12 4ZZ 0.00002 0.00001 0.00005 -0.00001 -0.00911 13 4XY 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148 3PZ 0.00000 0.00000 0.00341 0.00185 0.00000 149 4XX -0.00011 0.00023 0.00000 0.00000 -0.00036 150 4YY -0.00001 -0.00002 0.00000 0.00000 -0.00038 151 4ZZ 0.00004 -0.00003 0.00000 0.00000 -0.00047 152 4XY -0.00012 0.00004 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00029 0.00020 0.00000 154 4YZ 0.00000 0.00000 0.00020 0.00002 0.00000 155 13 H 1S -0.00055 0.00376 0.00000 0.00000 0.00000 156 2S -0.00024 0.00115 0.00000 0.00000 0.00003 157 14 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 158 2S -0.00000 -0.00008 0.00000 0.00000 -0.00000 159 15 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 165 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 141 142 143 144 145 141 2S 0.50898 142 2PX 0.00000 0.67682 143 2PY 0.00000 -0.00000 0.76119 144 2PZ 0.00000 0.00000 0.00000 0.55231 145 3S 0.44217 0.00000 0.00000 0.00000 0.74476 146 3PX 0.00000 0.19291 -0.00000 0.00000 0.00000 147 3PY 0.00000 -0.00000 0.24763 0.00000 0.00000 148 3PZ 0.00000 0.00000 0.00000 0.17904 0.00000 149 4XX -0.00545 0.00000 0.00000 0.00000 -0.01611 150 4YY -0.00566 0.00000 0.00000 0.00000 -0.00975 151 4ZZ -0.00293 0.00000 0.00000 0.00000 -0.00370 152 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 H 1S -0.00006 -0.00048 0.00003 0.00000 -0.00040 156 2S -0.00117 -0.01288 0.00083 0.00000 0.00482 157 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 -0.00000 0.00001 0.00000 0.00001 159 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 160 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 164 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 165 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 166 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 146 147 148 149 150 146 3PX 0.22496 147 3PY -0.00000 0.32673 148 3PZ 0.00000 0.00000 0.23270 149 4XX 0.00000 0.00000 0.00000 0.00279 150 4YY 0.00000 0.00000 0.00000 -0.00008 0.00147 151 4ZZ 0.00000 0.00000 0.00000 0.00007 0.00002 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 13 H 1S -0.00890 0.00072 0.00000 0.00004 -0.00001 156 2S -0.04449 0.00361 0.00000 -0.00096 0.00008 157 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 158 2S -0.00008 0.00013 0.00000 0.00000 0.00000 159 15 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 160 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 163 17 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 165 18 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 151 152 153 154 155 151 4ZZ 0.00027 152 4XY -0.00000 0.00135 153 4XZ 0.00000 0.00000 0.00145 154 4YZ 0.00000 0.00000 0.00000 0.00068 155 13 H 1S -0.00000 -0.00001 0.00000 0.00000 0.22301 156 2S -0.00003 -0.00003 0.00000 0.00000 0.13300 157 14 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 158 2S -0.00000 0.00000 0.00000 0.00000 0.00095 159 15 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 160 2S -0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 162 2S -0.00000 0.00000 0.00000 0.00000 0.00000 163 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 164 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 165 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 166 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 156 157 158 159 160 156 2S 0.23512 157 14 H 1S 0.00077 0.21677 158 2S 0.00840 0.10906 0.14912 159 15 H 1S 0.00000 -0.00001 -0.00081 0.21680 160 2S 0.00001 -0.00082 -0.00325 0.10864 0.14814 161 16 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00002 162 2S 0.00000 -0.00000 -0.00000 0.00002 -0.00010 163 17 H 1S 0.00000 0.00000 -0.00000 -0.00001 0.00037 164 2S 0.00000 0.00000 0.00000 -0.00021 0.00155 165 18 H 1S 0.00000 0.00000 -0.00000 -0.00001 0.00037 166 2S 0.00000 0.00000 0.00000 -0.00021 0.00155 161 162 163 164 165 161 16 H 1S 0.21537 162 2S 0.09858 0.11482 163 17 H 1S -0.00046 -0.00620 0.21614 164 2S -0.00682 -0.01740 0.10865 0.15492 165 18 H 1S -0.00046 -0.00620 -0.00053 -0.00872 0.21614 166 2S -0.00682 -0.01740 -0.00872 -0.02933 0.10865 166 166 2S 0.15492 Gross orbital populations: 1 1 1 C 1S 1.99180 2 2S 0.68849 3 2PX 0.62338 4 2PY 0.69875 5 2PZ 0.75236 6 3S 0.58285 7 3PX 0.20290 8 3PY 0.29578 9 3PZ 0.33206 10 4XX 0.00361 11 4YY 0.00833 12 4ZZ 0.00532 13 4XY 0.01366 14 4XZ 0.01846 15 4YZ 0.00288 16 2 O 1S 1.99215 17 2S 0.89128 18 2PX 0.96478 19 2PY 0.85713 20 2PZ 1.10719 21 3S 1.02381 22 3PX 0.53713 23 3PY 0.43281 24 3PZ 0.67991 25 4XX -0.00174 26 4YY 0.01174 27 4ZZ -0.01519 28 4XY 0.00759 29 4XZ 0.00325 30 4YZ 0.00520 31 3 C 1S 1.99207 32 2S 0.72255 33 2PX 0.80518 34 2PY 0.63948 35 2PZ 0.57176 36 3S 0.39227 37 3PX 0.07789 38 3PY 0.02319 39 3PZ 0.35888 40 4XX 0.00234 41 4YY 0.01126 42 4ZZ -0.02613 43 4XY 0.02075 44 4XZ 0.00678 45 4YZ 0.01604 46 4 C 1S 1.99184 47 2S 0.70194 48 2PX 0.74238 49 2PY 0.75535 50 2PZ 0.60554 51 3S 0.50640 52 3PX 0.19017 53 3PY 0.22200 54 3PZ 0.47297 55 4XX 0.00973 56 4YY 0.00297 57 4ZZ -0.02449 58 4XY 0.01381 59 4XZ 0.00279 60 4YZ 0.00462 61 5 C 1S 1.99194 62 2S 0.71327 63 2PX 0.76054 64 2PY 0.76324 65 2PZ 0.54407 66 3S 0.53683 67 3PX 0.23946 68 3PY 0.21275 69 3PZ 0.41584 70 4XX 0.00895 71 4YY 0.00338 72 4ZZ -0.02489 73 4XY 0.01397 74 4XZ 0.00323 75 4YZ 0.00615 76 6 C 1S 1.99189 77 2S 0.70956 78 2PX 0.76107 79 2PY 0.74604 80 2PZ 0.60224 81 3S 0.47357 82 3PX 0.06700 83 3PY 0.11948 84 3PZ 0.42524 85 4XX 0.00157 86 4YY 0.00490 87 4ZZ -0.02300 88 4XY 0.01237 89 4XZ 0.00595 90 4YZ 0.00339 91 7 C 1S 1.99194 92 2S 0.71378 93 2PX 0.76508 94 2PY 0.76867 95 2PZ 0.53797 96 3S 0.54391 97 3PX 0.25049 98 3PY 0.18494 99 3PZ 0.39534 100 4XX 0.00943 101 4YY 0.00311 102 4ZZ -0.02469 103 4XY 0.01383 104 4XZ 0.00296 105 4YZ 0.00612 106 8 C 1S 1.99188 107 2S 0.70663 108 2PX 0.74070 109 2PY 0.76702 110 2PZ 0.58933 111 3S 0.52855 112 3PX 0.20197 113 3PY 0.19210 114 3PZ 0.44378 115 4XX 0.00721 116 4YY 0.00421 117 4ZZ -0.02440 118 4XY 0.01454 119 4XZ 0.00288 120 4YZ 0.00463 121 9 H 1S 0.52873 122 2S 0.32266 123 10 H 1S 0.52711 124 2S 0.30813 125 11 C 1S 1.99199 126 2S 0.73043 127 2PX 0.74623 128 2PY 0.74963 129 2PZ 0.46995 130 3S 0.46474 131 3PX 0.13619 132 3PY 0.16741 133 3PZ 0.30665 134 4XX 0.02344 135 4YY 0.00969 136 4ZZ -0.02755 137 4XY 0.02530 138 4XZ 0.00875 139 4YZ 0.00895 140 12 O 1S 1.99255 141 2S 0.91209 142 2PX 0.99302 143 2PY 1.07479 144 2PZ 0.79472 145 3S 1.02348 146 3PX 0.49277 147 3PY 0.60861 148 3PZ 0.52810 149 4XX -0.00424 150 4YY -0.00973 151 4ZZ -0.00755 152 4XY 0.00821 153 4XZ 0.00724 154 4YZ 0.00338 155 13 H 1S 0.53662 156 2S 0.36806 157 14 H 1S 0.53165 158 2S 0.32727 159 15 H 1S 0.53216 160 2S 0.32882 161 16 H 1S 0.53065 162 2S 0.29206 163 17 H 1S 0.53109 164 2S 0.31036 165 18 H 1S 0.53109 166 2S 0.31036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.900944 0.243098 -0.042569 -0.006468 0.000314 -0.000004 2 O 0.243098 8.183785 0.288195 -0.061241 0.004072 0.000132 3 C -0.042569 0.288195 4.505802 0.467966 -0.001098 -0.031488 4 C -0.006468 -0.061241 0.467966 5.112075 0.470937 -0.020008 5 C 0.000314 0.004072 -0.001098 0.470937 5.028117 0.491378 6 C -0.000004 0.000132 -0.031488 -0.020008 0.491378 5.017855 7 C -0.000128 0.003032 -0.013998 -0.038482 -0.059934 0.483952 8 C 0.004349 -0.054605 0.522768 -0.063763 -0.038357 -0.030191 9 H -0.000214 0.000002 -0.036850 0.007184 0.000168 0.003625 10 H 0.000003 -0.000052 0.003726 0.000177 0.007003 -0.042275 11 C -0.000000 -0.000000 -0.000156 0.005155 -0.030228 0.274526 12 O 0.000000 -0.000000 -0.000013 -0.000079 0.003284 -0.079709 13 H 0.000000 -0.000000 -0.000069 0.000087 0.000079 -0.126803 14 H -0.000007 -0.000050 0.002681 -0.040099 0.349901 -0.042688 15 H 0.006357 -0.007774 -0.044611 0.355301 -0.036619 0.002965 16 H 0.386820 -0.032846 0.003149 0.000227 0.000002 -0.000000 17 H 0.364068 -0.034354 -0.004548 0.004522 -0.000147 -0.000003 18 H 0.364068 -0.034354 -0.004548 0.004522 -0.000147 -0.000003 7 8 9 10 11 12 1 C -0.000128 0.004349 -0.000214 0.000003 -0.000000 0.000000 2 O 0.003032 -0.054605 0.000002 -0.000052 -0.000000 -0.000000 3 C -0.013998 0.522768 -0.036850 0.003726 -0.000156 -0.000013 4 C -0.038482 -0.063763 0.007184 0.000177 0.005155 -0.000079 5 C -0.059934 -0.038357 0.000168 0.007003 -0.030228 0.003284 6 C 0.483952 -0.030191 0.003625 -0.042275 0.274526 -0.079709 7 C 4.999201 0.495210 -0.041168 0.353005 -0.037012 0.003448 8 C 0.495210 5.013043 0.349652 -0.040212 0.007439 0.000865 9 H -0.041168 0.349652 0.574207 -0.005030 -0.000097 0.000004 10 H 0.353005 -0.040212 -0.005030 0.553805 -0.008990 0.013600 11 C -0.037012 0.007439 -0.000097 -0.008990 4.709367 0.551837 12 O 0.003448 0.000865 0.000004 0.013600 0.551837 7.983403 13 H 0.008944 0.000038 0.000003 0.000613 0.346791 -0.059255 14 H 0.006219 0.000530 0.000017 -0.000152 -0.006725 0.000065 15 H 0.000588 0.004367 -0.000147 0.000015 -0.000102 0.000000 16 H 0.000003 -0.000108 -0.000028 -0.000000 -0.000000 0.000000 17 H 0.000002 0.000005 0.000028 -0.000000 0.000000 0.000000 18 H 0.000002 0.000005 0.000028 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 -0.000007 0.006357 0.386820 0.364068 0.364068 2 O -0.000000 -0.000050 -0.007774 -0.032846 -0.034354 -0.034354 3 C -0.000069 0.002681 -0.044611 0.003149 -0.004548 -0.004548 4 C 0.000087 -0.040099 0.355301 0.000227 0.004522 0.004522 5 C 0.000079 0.349901 -0.036619 0.000002 -0.000147 -0.000147 6 C -0.126803 -0.042688 0.002965 -0.000000 -0.000003 -0.000003 7 C 0.008944 0.006219 0.000588 0.000003 0.000002 0.000002 8 C 0.000038 0.000530 0.004367 -0.000108 0.000005 0.000005 9 H 0.000003 0.000017 -0.000147 -0.000028 0.000028 0.000028 10 H 0.000613 -0.000152 0.000015 -0.000000 -0.000000 -0.000000 11 C 0.346791 -0.006725 -0.000102 -0.000000 0.000000 0.000000 12 O -0.059255 0.000065 0.000000 0.000000 0.000000 0.000000 13 H 0.724122 0.010112 0.000010 0.000000 0.000000 0.000000 14 H 0.010112 0.584019 -0.004903 -0.000000 0.000002 0.000002 15 H 0.000010 -0.004903 0.582227 -0.000096 0.001702 0.001702 16 H 0.000000 -0.000000 -0.000096 0.527353 -0.030881 -0.030881 17 H 0.000000 0.000002 0.001702 -0.030881 0.588354 -0.047297 18 H 0.000000 0.000002 0.001702 -0.030881 -0.047297 0.588354 Mulliken charges: 1 1 C -0.220629 2 O -0.497040 3 C 0.385660 4 C -0.198015 5 C -0.188724 6 C 0.098738 7 C -0.162884 8 C -0.171034 9 H 0.148616 10 H 0.164763 11 C 0.188195 12 O -0.417449 13 H 0.095329 14 H 0.141076 15 H 0.139017 16 H 0.177288 17 H 0.158547 18 H 0.158547 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.273752 2 O -0.497040 3 C 0.385660 4 C -0.058998 5 C -0.047648 6 C 0.098738 7 C 0.001879 8 C -0.022418 11 C 0.283523 12 O -0.417449 Electronic spatial extent (au): = 1774.2704 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0720 Y= 3.9298 Z= -0.0000 Tot= 4.9880 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.1613 YY= -62.5141 ZZ= -59.2216 XY= -2.5107 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1377 YY= -4.2151 ZZ= -0.9226 XY= -2.5107 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2612 YYY= 82.2937 ZZZ= -0.0000 XYY= 43.1059 XXY= 12.2285 XXZ= 0.0000 XZZ= -0.9607 YZZ= -0.1356 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -398.3459 YYYY= -1844.2550 ZZZZ= -63.7401 XXXY= -156.8897 XXXZ= 0.0000 YYYX= -200.1510 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -370.6090 XXZZ= -84.9523 YYZZ= -300.9651 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -47.2959 N-N= 4.804211887496D+02 E-N=-2.032112947403D+03 KE= 4.558430136971D+02 Symmetry A' KE= 4.391051395489D+02 Symmetry A" KE= 1.673787414824D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.195776 29.023897 2 O -19.135035 29.028018 3 O -10.267470 15.885101 4 O -10.266347 15.883503 5 O -10.254328 15.884196 6 O -10.210706 15.880128 7 O -10.203062 15.880146 8 O -10.202481 15.879344 9 O -10.197634 15.880276 10 O -10.195988 15.880064 11 O -1.081999 2.526037 12 O -1.029784 2.665132 13 O -0.865322 1.550429 14 O -0.777673 1.684793 15 O -0.760507 1.634160 16 O -0.719164 1.633901 17 O -0.633856 1.739033 18 O -0.625413 1.450870 19 O -0.572491 1.458078 20 O -0.545687 1.521567 21 O -0.502603 1.416997 22 O -0.483023 1.255663 23 O -0.482218 1.564367 24 O -0.458117 1.278142 25 O -0.440972 1.593466 26 O -0.434227 1.415457 27 O -0.414460 1.813586 28 O -0.402316 1.177765 29 O -0.394085 1.734381 30 O -0.377059 1.513863 31 O -0.369365 1.712973 32 O -0.339072 1.846468 33 O -0.326506 1.661276 34 O -0.265552 1.127290 35 O -0.247166 2.208063 36 O -0.234328 1.633080 37 V -0.051136 1.743476 38 V -0.012747 1.354354 39 V 0.051626 1.794658 40 V 0.084202 1.158100 41 V 0.097498 1.291449 42 V 0.119828 1.129539 43 V 0.126963 1.565401 44 V 0.143953 1.091666 45 V 0.154690 1.061789 46 V 0.161672 1.136580 47 V 0.168433 1.807997 48 V 0.174713 1.175558 49 V 0.188590 1.344423 50 V 0.238959 2.130686 51 V 0.260490 1.813100 52 V 0.272439 1.876502 53 V 0.309477 1.542380 54 V 0.348205 1.839161 55 V 0.361651 2.040007 56 V 0.374529 2.403845 57 V 0.480160 2.204682 58 V 0.497236 2.014914 59 V 0.499768 1.959423 60 V 0.516146 2.073640 61 V 0.526995 1.881122 62 V 0.547422 1.982635 63 V 0.556116 1.907580 64 V 0.557046 2.354027 65 V 0.567732 2.295901 66 V 0.578322 2.026244 67 V 0.587551 2.045954 68 V 0.590526 2.567009 69 V 0.612221 2.101603 70 V 0.637495 2.339167 71 V 0.645256 2.146099 72 V 0.655980 2.209014 73 V 0.699103 2.163111 74 V 0.710289 3.315127 75 V 0.729541 2.340835 76 V 0.774275 2.227183 77 V 0.807733 2.623970 78 V 0.813889 2.580884 79 V 0.825100 2.750309 80 V 0.832373 2.760183 81 V 0.846096 2.551473 82 V 0.846216 2.649127 83 V 0.856464 2.465334 84 V 0.875926 2.572543 85 V 0.906071 2.590536 86 V 0.922129 2.584898 87 V 0.946331 2.410249 88 V 0.966506 2.345542 89 V 0.982486 2.562319 90 V 1.003311 3.477305 91 V 1.005778 2.458419 92 V 1.032893 3.392498 93 V 1.036428 2.545262 94 V 1.080957 2.723919 95 V 1.108022 2.496145 96 V 1.149460 2.472679 97 V 1.192201 2.695258 98 V 1.210670 2.515773 99 V 1.233643 2.402825 100 V 1.256503 2.555494 101 V 1.314914 2.468817 102 V 1.333991 2.757459 103 V 1.363667 2.552892 104 V 1.380069 2.914750 105 V 1.395854 2.589073 106 V 1.431247 2.593924 107 V 1.441672 2.627656 108 V 1.483121 2.687318 109 V 1.490541 2.674565 110 V 1.508450 2.676184 111 V 1.546347 2.764884 112 V 1.614928 2.773776 113 V 1.671375 2.957090 114 V 1.725303 2.944528 115 V 1.760554 2.845228 116 V 1.763628 3.210011 117 V 1.804947 3.149222 118 V 1.832187 3.385652 119 V 1.855307 3.213079 120 V 1.884762 3.150897 121 V 1.922159 3.304266 122 V 1.924122 3.095126 123 V 1.963960 3.504343 124 V 1.985484 3.537308 125 V 2.024047 3.203631 126 V 2.038913 3.659106 127 V 2.055140 3.568155 128 V 2.068253 3.756188 129 V 2.092818 3.377030 130 V 2.106056 3.607021 131 V 2.137303 3.369267 132 V 2.139300 3.621220 133 V 2.232431 3.675695 134 V 2.234616 3.538539 135 V 2.294417 3.543993 136 V 2.302975 3.561143 137 V 2.317168 3.819114 138 V 2.324514 3.857521 139 V 2.365195 4.150648 140 V 2.375549 3.647173 141 V 2.514361 4.095174 142 V 2.521252 3.808688 143 V 2.544975 4.199917 144 V 2.606729 3.869815 145 V 2.651396 4.295453 146 V 2.655738 4.439184 147 V 2.675932 3.961659 148 V 2.733900 4.412909 149 V 2.755320 4.640083 150 V 2.817768 4.583322 151 V 2.896948 4.630804 152 V 2.968552 4.874876 153 V 2.976074 4.845819 154 V 3.063119 4.912518 155 V 3.190116 5.096698 156 V 3.421348 5.301137 157 V 3.912687 10.357440 158 V 4.032101 10.402876 159 V 4.083132 10.312862 160 V 4.108335 10.217197 161 V 4.168977 10.503107 162 V 4.238913 10.190357 163 V 4.308178 10.283598 164 V 4.348909 10.713804 165 V 4.488082 10.452085 166 V 4.751378 10.573162 Total kinetic energy from orbitals= 4.558430136971D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C8H8O2 Knoevenagel reactant 1 Storage needed: 83824 in NPA, 111061 in NBO ( 104855800 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99943 -10.14493 2 C 1 S Val( 2S) 1.10193 -0.29391 3 C 1 S Ryd( 3S) 0.00141 1.13104 4 C 1 S Ryd( 4S) 0.00002 4.17232 5 C 1 px Val( 2p) 0.88455 -0.08790 6 C 1 px Ryd( 3p) 0.00324 0.53008 7 C 1 py Val( 2p) 1.09273 -0.11097 8 C 1 py Ryd( 3p) 0.00239 0.73330 9 C 1 pz Val( 2p) 1.22685 -0.11383 10 C 1 pz Ryd( 3p) 0.00024 0.57725 11 C 1 dxy Ryd( 3d) 0.00153 2.08601 12 C 1 dxz Ryd( 3d) 0.00190 2.13079 13 C 1 dyz Ryd( 3d) 0.00050 1.77563 14 C 1 dx2y2 Ryd( 3d) 0.00150 2.08446 15 C 1 dz2 Ryd( 3d) 0.00109 2.08783 16 O 2 S Cor( 1S) 1.99974 -18.98591 17 O 2 S Val( 2S) 1.58770 -0.87532 18 O 2 S Ryd( 3S) 0.00080 2.06595 19 O 2 S Ryd( 4S) 0.00006 3.60581 20 O 2 px Val( 2p) 1.64294 -0.32836 21 O 2 px Ryd( 3p) 0.00192 1.32167 22 O 2 py Val( 2p) 1.44557 -0.32031 23 O 2 py Ryd( 3p) 0.00130 1.27119 24 O 2 pz Val( 2p) 1.82261 -0.31886 25 O 2 pz Ryd( 3p) 0.00226 1.03940 26 O 2 dxy Ryd( 3d) 0.00133 2.38043 27 O 2 dxz Ryd( 3d) 0.00125 1.88517 28 O 2 dyz Ryd( 3d) 0.00081 1.97629 29 O 2 dx2y2 Ryd( 3d) 0.00130 2.59398 30 O 2 dz2 Ryd( 3d) 0.00077 2.27011 31 C 3 S Cor( 1S) 1.99883 -10.13113 32 C 3 S Val( 2S) 0.83658 -0.15315 33 C 3 S Ryd( 3S) 0.00143 1.19195 34 C 3 S Ryd( 4S) 0.00012 3.85767 35 C 3 px Val( 2p) 1.08781 -0.06060 36 C 3 px Ryd( 3p) 0.00574 0.94082 37 C 3 py Val( 2p) 0.75833 -0.02675 38 C 3 py Ryd( 3p) 0.00773 0.96805 39 C 3 pz Val( 2p) 0.94957 -0.12417 40 C 3 pz Ryd( 3p) 0.00056 0.63872 41 C 3 dxy Ryd( 3d) 0.00139 2.50102 42 C 3 dxz Ryd( 3d) 0.00066 1.89875 43 C 3 dyz Ryd( 3d) 0.00219 1.94622 44 C 3 dx2y2 Ryd( 3d) 0.00178 2.41010 45 C 3 dz2 Ryd( 3d) 0.00048 2.34050 46 C 4 S Cor( 1S) 1.99902 -10.05587 47 C 4 S Val( 2S) 0.95795 -0.18204 48 C 4 S Ryd( 3S) 0.00068 1.18180 49 C 4 S Ryd( 4S) 0.00005 4.03729 50 C 4 px Val( 2p) 1.17194 -0.07026 51 C 4 px Ryd( 3p) 0.00414 1.06341 52 C 4 py Val( 2p) 1.10403 -0.06241 53 C 4 py Ryd( 3p) 0.00386 0.87107 54 C 4 pz Val( 2p) 1.08028 -0.12267 55 C 4 pz Ryd( 3p) 0.00088 0.61969 56 C 4 dxy Ryd( 3d) 0.00082 2.39223 57 C 4 dxz Ryd( 3d) 0.00039 1.82954 58 C 4 dyz Ryd( 3d) 0.00041 1.89757 59 C 4 dx2y2 Ryd( 3d) 0.00055 2.44677 60 C 4 dz2 Ryd( 3d) 0.00045 2.31967 61 C 5 S Cor( 1S) 1.99907 -10.06043 62 C 5 S Val( 2S) 0.95059 -0.17301 63 C 5 S Ryd( 3S) 0.00063 1.31386 64 C 5 S Ryd( 4S) 0.00005 3.91845 65 C 5 px Val( 2p) 1.16158 -0.06027 66 C 5 px Ryd( 3p) 0.00498 1.01763 67 C 5 py Val( 2p) 1.09588 -0.05273 68 C 5 py Ryd( 3p) 0.00417 0.86001 69 C 5 pz Val( 2p) 0.95404 -0.11476 70 C 5 pz Ryd( 3p) 0.00043 0.61097 71 C 5 dxy Ryd( 3d) 0.00084 2.37557 72 C 5 dxz Ryd( 3d) 0.00035 1.83579 73 C 5 dyz Ryd( 3d) 0.00059 1.89163 74 C 5 dx2y2 Ryd( 3d) 0.00064 2.42411 75 C 5 dz2 Ryd( 3d) 0.00043 2.30521 76 C 6 S Cor( 1S) 1.99896 -10.04724 77 C 6 S Val( 2S) 0.91301 -0.15329 78 C 6 S Ryd( 3S) 0.00091 1.00972 79 C 6 S Ryd( 4S) 0.00007 4.20864 80 C 6 px Val( 2p) 1.09521 -0.05227 81 C 6 px Ryd( 3p) 0.00527 1.08187 82 C 6 py Val( 2p) 1.10274 -0.06885 83 C 6 py Ryd( 3p) 0.00534 1.22482 84 C 6 pz Val( 2p) 1.07278 -0.10704 85 C 6 pz Ryd( 3p) 0.00069 0.69170 86 C 6 dxy Ryd( 3d) 0.00063 2.51561 87 C 6 dxz Ryd( 3d) 0.00053 1.92640 88 C 6 dyz Ryd( 3d) 0.00030 1.89768 89 C 6 dx2y2 Ryd( 3d) 0.00079 2.47730 90 C 6 dz2 Ryd( 3d) 0.00034 2.33086 91 C 7 S Cor( 1S) 1.99906 -10.05228 92 C 7 S Val( 2S) 0.95673 -0.16582 93 C 7 S Ryd( 3S) 0.00060 1.26837 94 C 7 S Ryd( 4S) 0.00005 3.97635 95 C 7 px Val( 2p) 1.17383 -0.05364 96 C 7 px Ryd( 3p) 0.00515 1.03368 97 C 7 py Val( 2p) 1.09155 -0.04142 98 C 7 py Ryd( 3p) 0.00552 0.85971 99 C 7 pz Val( 2p) 0.93409 -0.10562 100 C 7 pz Ryd( 3p) 0.00038 0.62117 101 C 7 dxy Ryd( 3d) 0.00082 2.39027 102 C 7 dxz Ryd( 3d) 0.00034 1.83380 103 C 7 dyz Ryd( 3d) 0.00061 1.91048 104 C 7 dx2y2 Ryd( 3d) 0.00067 2.42443 105 C 7 dz2 Ryd( 3d) 0.00043 2.31535 106 C 8 S Cor( 1S) 1.99903 -10.05030 107 C 8 S Val( 2S) 0.96342 -0.17725 108 C 8 S Ryd( 3S) 0.00084 1.19824 109 C 8 S Ryd( 4S) 0.00005 4.03195 110 C 8 px Val( 2p) 1.15055 -0.06211 111 C 8 px Ryd( 3p) 0.00461 1.01095 112 C 8 py Val( 2p) 1.11115 -0.05045 113 C 8 py Ryd( 3p) 0.00520 0.85814 114 C 8 pz Val( 2p) 1.03398 -0.11281 115 C 8 pz Ryd( 3p) 0.00070 0.61836 116 C 8 dxy Ryd( 3d) 0.00087 2.39751 117 C 8 dxz Ryd( 3d) 0.00038 1.83818 118 C 8 dyz Ryd( 3d) 0.00047 1.90151 119 C 8 dx2y2 Ryd( 3d) 0.00055 2.39836 120 C 8 dz2 Ryd( 3d) 0.00045 2.32128 121 H 9 S Val( 1S) 0.74713 0.09385 122 H 9 S Ryd( 2S) 0.00119 0.57129 123 H 10 S Val( 1S) 0.74048 0.10710 124 H 10 S Ryd( 2S) 0.00208 0.58619 125 C 11 S Cor( 1S) 1.99939 -10.14260 126 C 11 S Val( 2S) 0.92245 -0.19378 127 C 11 S Ryd( 3S) 0.00678 1.20972 128 C 11 S Ryd( 4S) 0.00017 3.58594 129 C 11 px Val( 2p) 0.95249 -0.02455 130 C 11 px Ryd( 3p) 0.01158 0.94368 131 C 11 py Val( 2p) 0.95413 -0.01401 132 C 11 py Ryd( 3p) 0.00702 0.63318 133 C 11 pz Val( 2p) 0.75101 -0.11384 134 C 11 pz Ryd( 3p) 0.00066 0.56310 135 C 11 dxy Ryd( 3d) 0.00153 2.52215 136 C 11 dxz Ryd( 3d) 0.00084 2.07388 137 C 11 dyz Ryd( 3d) 0.00079 1.97502 138 C 11 dx2y2 Ryd( 3d) 0.00262 2.51252 139 C 11 dz2 Ryd( 3d) 0.00034 2.30023 140 O 12 S Cor( 1S) 1.99982 -18.87728 141 O 12 S Val( 2S) 1.70435 -0.88140 142 O 12 S Ryd( 3S) 0.00086 1.82319 143 O 12 S Ryd( 4S) 0.00004 3.47974 144 O 12 px Val( 2p) 1.67409 -0.27840 145 O 12 px Ryd( 3p) 0.00127 1.19530 146 O 12 py Val( 2p) 1.79004 -0.26183 147 O 12 py Ryd( 3p) 0.00226 1.19756 148 O 12 pz Val( 2p) 1.35195 -0.23299 149 O 12 pz Ryd( 3p) 0.00056 1.00049 150 O 12 dxy Ryd( 3d) 0.00447 2.32163 151 O 12 dxz Ryd( 3d) 0.00299 1.84940 152 O 12 dyz Ryd( 3d) 0.00136 1.82146 153 O 12 dx2y2 Ryd( 3d) 0.00418 2.05289 154 O 12 dz2 Ryd( 3d) 0.00135 2.03134 155 H 13 S Val( 1S) 0.85764 0.02675 156 H 13 S Ryd( 2S) 0.00331 0.63280 157 H 14 S Val( 1S) 0.76006 0.07876 158 H 14 S Ryd( 2S) 0.00143 0.57067 159 H 15 S Val( 1S) 0.75715 0.07725 160 H 15 S Ryd( 2S) 0.00087 0.61475 161 H 16 S Val( 1S) 0.76689 0.06771 162 H 16 S Ryd( 2S) 0.00050 0.58490 163 H 17 S Val( 1S) 0.79211 0.04301 164 H 17 S Ryd( 2S) 0.00170 0.63687 165 H 18 S Val( 1S) 0.79211 0.04301 166 H 18 S Ryd( 2S) 0.00170 0.63687 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.31933 1.99943 4.30606 0.01384 6.31933 O 2 -0.51036 1.99974 6.49882 0.01180 8.51036 C 3 0.34680 1.99883 3.63229 0.02208 5.65320 C 4 -0.32546 1.99902 4.31420 0.01224 6.32546 C 5 -0.17427 1.99907 4.16209 0.01311 6.17427 C 6 -0.19758 1.99896 4.18375 0.01487 6.19758 C 7 -0.16982 1.99906 4.15620 0.01456 6.16982 C 8 -0.27224 1.99903 4.25909 0.01412 6.27224 H 9 0.25167 0.00000 0.74713 0.00119 0.74833 H 10 0.25744 0.00000 0.74048 0.00208 0.74256 C 11 0.38822 1.99939 3.58008 0.03231 5.61178 O 12 -0.53959 1.99982 6.52044 0.01934 8.53959 H 13 0.13905 0.00000 0.85764 0.00331 0.86095 H 14 0.23851 0.00000 0.76006 0.00143 0.76149 H 15 0.24198 0.00000 0.75715 0.00087 0.75802 H 16 0.23260 0.00000 0.76689 0.00050 0.76740 H 17 0.20619 0.00000 0.79211 0.00170 0.79381 H 18 0.20619 0.00000 0.79211 0.00170 0.79381 ======================================================================= * Total * 0.00000 19.99234 51.82658 0.18107 72.00000 Natural Population -------------------------------------------------------- Core 19.99234 ( 99.9617% of 20) Valence 51.82658 ( 99.6665% of 52) Natural Minimal Basis 71.81893 ( 99.7485% of 72) Natural Rydberg Basis 0.18107 ( 0.2515% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.10)2p( 3.20)3p( 0.01)3d( 0.01) O 2 [core]2S( 1.59)2p( 4.91)3p( 0.01)3d( 0.01) C 3 [core]2S( 0.84)2p( 2.80)3p( 0.01)3d( 0.01) C 4 [core]2S( 0.96)2p( 3.36)3p( 0.01) C 5 [core]2S( 0.95)2p( 3.21)3p( 0.01) C 6 [core]2S( 0.91)2p( 3.27)3p( 0.01) C 7 [core]2S( 0.96)2p( 3.20)3p( 0.01) C 8 [core]2S( 0.96)2p( 3.30)3p( 0.01) H 9 1S( 0.75) H 10 1S( 0.74) C 11 [core]2S( 0.92)2p( 2.66)3S( 0.01)3p( 0.02)3d( 0.01) O 12 [core]2S( 1.70)2p( 4.82)3d( 0.01) H 13 1S( 0.86) H 14 1S( 0.76) H 15 1S( 0.76) H 16 1S( 0.77) H 17 1S( 0.79) H 18 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 68.23707 3.76293 10 21 0 5 5 5 0.51 2(2) 1.90 68.23707 3.76293 10 21 0 5 5 5 0.51 3(1) 1.80 68.53063 3.46937 10 19 0 7 3 4 0.51 4(2) 1.80 68.53063 3.46937 10 19 0 7 3 4 0.51 5(1) 1.70 69.20190 2.79810 10 20 0 6 2 4 0.44 6(2) 1.70 69.20190 2.79810 10 20 0 6 2 4 0.44 7(1) 1.60 69.81194 2.18806 10 21 0 5 1 4 0.38 8(2) 1.60 70.33897 1.66103 10 22 0 4 0 4 0.44 9(3) 1.60 69.81194 2.18806 10 21 0 5 1 4 0.38 10(4) 1.60 70.33897 1.66103 10 22 0 4 0 4 0.44 11(5) 1.60 69.81194 2.18806 10 21 0 5 1 4 0.38 12(6) 1.60 70.33897 1.66103 10 22 0 4 0 4 0.44 13(7) 1.60 69.81194 2.18806 10 21 0 5 1 4 0.38 14(8) 1.60 70.33897 1.66103 10 22 0 4 0 4 0.44 15(9) 1.60 69.81194 2.18806 10 21 0 5 1 4 0.38 16(1) 1.50 70.33897 1.66103 10 22 0 4 0 4 0.44 17(2) 1.50 70.20859 1.79141 10 22 0 4 0 4 0.51 18(3) 1.50 69.81194 2.18806 10 21 0 5 1 4 0.38 19(4) 1.50 70.33897 1.66103 10 22 0 4 0 4 0.44 20(5) 1.50 70.20859 1.79141 10 22 0 4 0 4 0.51 21(6) 1.50 69.81194 2.18806 10 21 0 5 1 4 0.38 22(7) 1.50 70.33897 1.66103 10 22 0 4 0 4 0.44 23(8) 1.50 70.20859 1.79141 10 22 0 4 0 4 0.51 24(9) 1.50 69.81194 2.18806 10 21 0 5 1 4 0.38 25(1) 1.60 70.33897 1.66103 10 22 0 4 0 4 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 19.99235 ( 99.962% of 20) Valence Lewis 50.34662 ( 96.820% of 52) ================== ============================ Total Lewis 70.33897 ( 97.693% of 72) ----------------------------------------------------- Valence non-Lewis 1.54212 ( 2.142% of 72) Rydberg non-Lewis 0.11891 ( 0.165% of 72) ================== ============================ Total non-Lewis 1.66103 ( 2.307% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99301) BD ( 1) C 1 - O 2 ( 31.72%) 0.5632* C 1 s( 20.74%)p 3.81( 79.00%)d 0.01( 0.27%) 0.0001 0.4542 -0.0330 -0.0020 -0.7306 -0.0533 -0.5034 0.0009 0.0000 -0.0000 0.0410 0.0000 -0.0000 0.0168 -0.0268 ( 68.28%) 0.8263* O 2 s( 28.32%)p 2.53( 71.61%)d 0.00( 0.06%) -0.0001 0.5322 -0.0056 0.0004 0.7241 -0.0078 0.4374 0.0197 0.0000 0.0000 0.0073 0.0000 0.0000 0.0189 -0.0154 2. (1.99103) BD ( 1) C 1 - H 16 ( 61.71%) 0.7856* C 1 s( 26.23%)p 2.81( 73.69%)d 0.00( 0.07%) -0.0001 0.5122 -0.0058 -0.0002 -0.2484 0.0015 0.8216 -0.0152 -0.0000 0.0000 -0.0147 -0.0000 0.0000 -0.0192 -0.0115 ( 38.29%) 0.6188* H 16 s(100.00%) 1.0000 0.0008 3. (1.99554) BD ( 1) C 1 - H 17 ( 60.88%) 0.7802* C 1 s( 26.55%)p 2.76( 73.38%)d 0.00( 0.07%) 0.0001 0.5152 0.0109 0.0005 0.4466 0.0029 -0.1855 0.0193 0.7068 -0.0001 -0.0073 0.0200 -0.0076 0.0046 0.0141 ( 39.12%) 0.6255* H 17 s(100.00%) 1.0000 0.0043 4. (1.99554) BD ( 1) C 1 - H 18 ( 60.88%) 0.7802* C 1 s( 26.55%)p 2.76( 73.38%)d 0.00( 0.07%) 0.0001 0.5152 0.0109 0.0005 0.4466 0.0029 -0.1855 0.0193 -0.7068 0.0001 -0.0073 -0.0200 0.0076 0.0046 0.0141 ( 39.12%) 0.6255* H 18 s(100.00%) 1.0000 0.0043 5. (1.99211) BD ( 1) O 2 - C 3 ( 67.44%) 0.8212* O 2 s( 33.69%)p 1.97( 66.24%)d 0.00( 0.07%) 0.0000 -0.5804 0.0017 0.0005 -0.0639 0.0042 0.8114 0.0048 0.0000 0.0000 0.0139 0.0000 0.0000 0.0161 0.0148 ( 32.56%) 0.5706* C 3 s( 24.98%)p 2.99( 74.80%)d 0.01( 0.22%) 0.0001 -0.4992 0.0248 0.0053 0.0039 0.0257 -0.8637 -0.0362 0.0000 0.0000 0.0024 0.0000 0.0000 0.0407 0.0226 6. (1.98099) BD ( 1) C 3 - C 4 ( 50.12%) 0.7079* C 3 s( 38.23%)p 1.62( 61.74%)d 0.00( 0.04%) -0.0001 0.6182 0.0097 0.0012 0.7015 0.0022 -0.3539 0.0064 0.0000 0.0000 -0.0136 0.0000 0.0000 0.0103 -0.0082 ( 49.88%) 0.7063* C 4 s( 33.82%)p 1.96( 66.14%)d 0.00( 0.05%) -0.0001 0.5815 -0.0038 0.0028 -0.6762 0.0037 0.4510 0.0252 0.0000 0.0000 -0.0155 0.0000 0.0000 0.0076 -0.0124 7. (1.64229) BD ( 2) C 3 - C 4 ( 44.77%) 0.6691* C 3 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 -0.0116 0.0000 0.0131 -0.0168 0.0000 0.0000 ( 55.23%) 0.7432* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0098 0.0000 -0.0196 -0.0010 0.0000 0.0000 8. (1.97510) BD ( 1) C 3 - C 8 ( 50.69%) 0.7120* C 3 s( 36.61%)p 1.73( 63.36%)d 0.00( 0.04%) -0.0003 0.6050 0.0030 0.0013 -0.7121 -0.0037 -0.3540 0.0346 0.0000 0.0000 0.0126 0.0000 0.0000 0.0121 -0.0083 ( 49.31%) 0.7022* C 8 s( 33.52%)p 1.98( 66.43%)d 0.00( 0.05%) 0.0001 0.5789 -0.0076 0.0019 0.7076 0.0000 0.4033 0.0311 0.0000 0.0000 0.0143 0.0000 0.0000 0.0104 -0.0124 9. (1.97607) BD ( 1) C 4 - C 5 ( 50.29%) 0.7091* C 4 s( 35.95%)p 1.78( 64.02%)d 0.00( 0.04%) 0.0002 -0.5994 0.0123 0.0002 0.0181 -0.0291 0.7992 0.0179 0.0000 0.0000 -0.0045 0.0000 0.0000 0.0148 0.0114 ( 49.71%) 0.7051* C 5 s( 35.46%)p 1.82( 64.50%)d 0.00( 0.04%) -0.0000 -0.5954 0.0118 0.0007 -0.0444 -0.0330 -0.8011 -0.0138 0.0000 0.0000 0.0014 0.0000 0.0000 0.0164 0.0112 10. (1.97915) BD ( 1) C 4 - H 15 ( 62.14%) 0.7883* C 4 s( 30.19%)p 2.31( 69.76%)d 0.00( 0.05%) -0.0003 0.5493 0.0121 -0.0022 0.7355 -0.0040 0.3955 -0.0156 0.0000 0.0000 0.0156 0.0000 0.0000 0.0096 -0.0122 ( 37.86%) 0.6153* H 15 s(100.00%) 1.0000 0.0013 11. (1.97694) BD ( 1) C 5 - C 6 ( 49.38%) 0.7027* C 5 s( 35.33%)p 1.83( 64.63%)d 0.00( 0.04%) 0.0000 0.5943 -0.0040 0.0028 -0.6953 0.0030 -0.4030 -0.0213 0.0000 0.0000 0.0132 0.0000 0.0000 0.0096 -0.0118 ( 50.62%) 0.7115* C 6 s( 34.43%)p 1.90( 65.54%)d 0.00( 0.03%) -0.0002 0.5867 -0.0069 0.0004 0.7166 0.0131 0.3762 -0.0115 0.0000 0.0000 0.0126 0.0000 0.0000 0.0081 -0.0108 12. (1.64845) BD ( 2) C 5 - C 6 ( 45.33%) 0.6733* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0050 0.0000 -0.0204 -0.0020 0.0000 0.0000 ( 54.67%) 0.7394* C 6 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 -0.0056 0.0000 0.0113 0.0073 0.0000 0.0000 13. (1.98082) BD ( 1) C 5 - H 14 ( 62.08%) 0.7879* C 5 s( 29.18%)p 2.43( 70.77%)d 0.00( 0.05%) -0.0003 0.5400 0.0126 -0.0017 0.7164 -0.0092 -0.4407 0.0127 0.0000 0.0000 -0.0175 0.0000 0.0000 0.0087 -0.0123 ( 37.92%) 0.6158* H 14 s(100.00%) 1.0000 0.0028 14. (1.97424) BD ( 1) C 6 - C 7 ( 50.97%) 0.7140* C 6 s( 34.18%)p 1.92( 65.79%)d 0.00( 0.03%) -0.0002 0.5846 -0.0031 0.0008 -0.6966 -0.0132 0.4152 -0.0113 0.0000 0.0000 -0.0137 0.0000 0.0000 0.0059 -0.0106 ( 49.03%) 0.7002* C 7 s( 34.26%)p 1.92( 65.70%)d 0.00( 0.04%) 0.0000 0.5853 -0.0050 0.0022 0.6794 -0.0052 -0.4415 -0.0229 0.0000 0.0000 -0.0141 0.0000 0.0000 0.0090 -0.0118 15. (1.98330) BD ( 1) C 6 - C 11 ( 53.22%) 0.7295* C 6 s( 31.36%)p 2.19( 68.61%)d 0.00( 0.04%) -0.0001 0.5600 0.0039 -0.0016 -0.0237 0.0022 -0.8279 0.0060 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0166 -0.0102 ( 46.78%) 0.6839* C 11 s( 37.57%)p 1.66( 62.38%)d 0.00( 0.05%) 0.0002 0.6129 0.0047 0.0024 -0.0225 0.0053 0.7895 0.0017 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0217 -0.0081 16. (1.97794) BD ( 1) C 7 - C 8 ( 49.80%) 0.7057* C 7 s( 35.68%)p 1.80( 64.28%)d 0.00( 0.04%) -0.0000 0.5973 -0.0113 -0.0002 0.0062 -0.0336 0.8009 0.0150 0.0000 0.0000 0.0039 0.0000 0.0000 -0.0164 -0.0111 ( 50.20%) 0.7085* C 8 s( 36.28%)p 1.76( 63.69%)d 0.00( 0.04%) -0.0002 0.6022 -0.0108 0.0005 -0.0383 -0.0335 -0.7963 -0.0142 0.0000 0.0000 -0.0027 0.0000 0.0000 -0.0158 -0.0110 17. (1.70581) BD ( 2) C 7 - C 8 ( 46.53%) 0.6821* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0068 0.0000 0.0101 0.0212 0.0000 0.0000 ( 53.47%) 0.7312* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0119 0.0000 0.0120 -0.0178 0.0000 0.0000 18. (1.98022) BD ( 1) C 7 - H 10 ( 63.08%) 0.7942* C 7 s( 30.02%)p 2.33( 69.93%)d 0.00( 0.05%) 0.0003 -0.5478 -0.0126 0.0015 0.7329 -0.0126 0.4024 -0.0096 0.0000 0.0000 -0.0163 0.0000 0.0000 -0.0097 0.0120 ( 36.92%) 0.6076* H 10 s(100.00%) -1.0000 -0.0039 19. (1.97949) BD ( 1) C 8 - H 9 ( 62.64%) 0.7915* C 8 s( 30.17%)p 2.31( 69.78%)d 0.00( 0.05%) 0.0003 -0.5491 -0.0139 0.0021 0.7043 -0.0084 -0.4489 0.0122 0.0000 0.0000 0.0171 0.0000 0.0000 -0.0062 0.0120 ( 37.36%) 0.6112* H 9 s(100.00%) -1.0000 -0.0021 20. (1.99687) BD ( 1) C 11 - O 12 ( 34.28%) 0.5855* C 11 s( 31.34%)p 2.19( 68.54%)d 0.00( 0.12%) -0.0000 0.5562 -0.0632 -0.0055 -0.6902 -0.0548 -0.4504 -0.0566 0.0000 0.0000 0.0286 0.0000 0.0000 0.0136 -0.0127 ( 65.72%) 0.8107* O 12 s( 41.54%)p 1.40( 58.08%)d 0.01( 0.38%) 0.0000 0.6443 -0.0172 -0.0003 0.6352 -0.0115 0.4210 -0.0038 0.0000 0.0000 0.0509 0.0000 0.0000 0.0195 -0.0279 21. (1.97984) BD ( 2) C 11 - O 12 ( 33.68%) 0.5803* C 11 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0281 0.0000 -0.0343 -0.0192 0.0000 0.0000 ( 66.32%) 0.8144* O 12 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0119 0.0000 0.0469 0.0321 0.0000 0.0000 22. (1.98793) BD ( 1) C 11 - H 13 ( 58.74%) 0.7664* C 11 s( 31.20%)p 2.20( 68.73%)d 0.00( 0.08%) -0.0003 0.5577 0.0313 0.0004 0.7186 -0.0305 -0.4121 -0.0114 0.0000 0.0000 -0.0188 0.0000 0.0000 0.0174 -0.0111 ( 41.26%) 0.6423* H 13 s(100.00%) 0.9999 0.0121 23. (1.99942) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 24. (1.99974) CR ( 1) O 2 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 25. (1.99883) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 26. (1.99902) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 27. (1.99907) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 28. (1.99896) CR ( 1) C 6 s(100.00%) 1.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 29. (1.99906) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 30. (1.99903) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 31. (1.99940) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 32. (1.99982) CR ( 1) O 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 33. (1.96362) LP ( 1) O 2 s( 37.96%)p 1.63( 61.98%)d 0.00( 0.06%) -0.0002 0.6161 0.0035 -0.0002 -0.6858 0.0033 0.3865 -0.0033 -0.0000 -0.0000 0.0199 -0.0000 -0.0000 -0.0117 0.0082 34. (1.82436) LP ( 2) O 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0018 0.0000 0.0249 -0.0183 0.0000 0.0000 35. (1.98336) LP ( 1) O 12 s( 58.42%)p 0.71( 41.53%)d 0.00( 0.05%) -0.0004 0.7643 0.0093 0.0001 -0.5288 0.0001 -0.3684 -0.0003 0.0000 0.0000 -0.0169 0.0000 0.0000 -0.0057 0.0126 36. (1.88261) LP ( 2) O 12 s( 0.02%)p99.99( 99.77%)d11.25( 0.21%) 0.0001 0.0114 0.0077 -0.0002 -0.5596 -0.0065 0.8272 0.0104 0.0000 0.0000 0.0155 0.0000 0.0000 -0.0436 -0.0004 37. (0.00229) RY*( 1) C 1 s( 20.19%)p 2.50( 50.41%)d 1.46( 29.40%) -0.0000 0.0042 0.4457 -0.0570 -0.0517 0.4240 0.0038 0.5671 0.0000 0.0000 -0.1930 -0.0000 -0.0000 0.5027 0.0634 38. (0.00159) RY*( 2) C 1 s( 0.82%)p99.99( 95.92%)d 3.95( 3.26%) 0.0000 -0.0244 -0.0394 0.0781 0.0269 -0.8284 0.0392 0.5202 0.0000 -0.0000 0.0446 0.0000 -0.0000 0.1749 0.0047 39. (0.00143) RY*( 3) C 1 s( 0.00%)p 1.00( 0.54%)d99.99( 99.46%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0199 -0.0706 -0.0000 0.8804 0.4684 0.0000 0.0000 40. (0.00039) RY*( 4) C 1 s( 9.05%)p 2.53( 22.86%)d 7.52( 68.08%) -0.0000 0.0001 0.2921 0.0724 -0.0211 0.1245 -0.0107 0.4611 0.0000 -0.0000 0.2128 0.0000 -0.0000 -0.7972 0.0078 41. (0.00025) RY*( 5) C 1 s( 0.00%)p 1.00( 95.47%)d 0.05( 4.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0059 0.9771 -0.0000 0.1555 -0.1453 0.0000 0.0000 42. (0.00003) RY*( 6) C 1 s( 13.26%)p 0.26( 3.44%)d 6.28( 83.30%) 43. (0.00000) RY*( 7) C 1 s( 58.79%)p 0.45( 26.64%)d 0.25( 14.58%) 44. (0.00000) RY*( 8) C 1 s( 0.00%)p 1.00( 4.08%)d23.49( 95.92%) 45. (0.00000) RY*( 9) C 1 s( 96.88%)p 0.01( 1.03%)d 0.02( 2.10%) 46. (0.00000) RY*(10) C 1 s( 0.94%)p 0.19( 0.18%)d99.99( 98.89%) 47. (0.00286) RY*( 1) O 2 s( 19.84%)p 3.59( 71.18%)d 0.45( 8.98%) 0.0000 0.0102 0.4451 -0.0152 0.0108 0.7507 0.0056 -0.3848 0.0000 0.0000 -0.2469 0.0000 0.0000 0.1595 0.0580 48. (0.00232) RY*( 2) O 2 s( 0.00%)p 1.00( 97.29%)d 0.03( 2.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0031 0.9864 0.0000 0.1547 -0.0558 0.0000 0.0000 49. (0.00061) RY*( 3) O 2 s( 12.00%)p 6.11( 73.33%)d 1.22( 14.67%) 0.0000 0.0035 0.3449 0.0312 0.0039 -0.5610 -0.0020 -0.6470 -0.0000 -0.0000 0.1596 -0.0000 -0.0000 0.3410 0.0706 50. (0.00025) RY*( 4) O 2 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0041 -0.0260 0.0000 0.4813 0.8761 0.0000 0.0000 51. (0.00017) RY*( 5) O 2 s( 64.30%)p 0.32( 20.28%)d 0.24( 15.41%) -0.0000 -0.0033 0.7632 0.2462 0.0012 -0.2307 0.0059 0.3867 0.0000 0.0000 -0.1794 0.0000 0.0000 -0.3446 -0.0568 52. (0.00009) RY*( 6) O 2 s( 34.46%)p 0.61( 20.98%)d 1.29( 44.56%) 53. (0.00004) RY*( 7) O 2 s( 60.60%)p 0.10( 6.29%)d 0.55( 33.11%) 54. (0.00001) RY*( 8) O 2 s( 5.32%)p 1.29( 6.87%)d16.51( 87.81%) 55. (0.00001) RY*( 9) O 2 s( 0.00%)p 1.00( 2.73%)d35.61( 97.27%) 56. (0.00001) RY*(10) O 2 s( 3.50%)p 0.35( 1.24%)d27.20( 95.26%) 57. (0.00725) RY*( 1) C 3 s( 1.22%)p79.13( 96.78%)d 1.64( 2.00%) 0.0000 0.0403 0.0811 -0.0635 -0.0201 0.6332 0.0231 -0.7523 -0.0000 -0.0000 -0.0835 -0.0000 -0.0000 -0.1135 -0.0124 58. (0.00439) RY*( 2) C 3 s( 0.06%)p99.99( 85.48%)d99.99( 14.46%) -0.0000 -0.0108 0.0229 0.0005 0.0138 0.7389 0.0183 0.5553 0.0000 0.0000 0.2999 0.0000 0.0000 0.2306 0.0378 59. (0.00235) RY*( 3) C 3 s( 0.00%)p 1.00( 0.41%)d99.99( 99.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0191 0.0608 0.0000 -0.1433 0.9876 0.0000 0.0000 60. (0.00167) RY*( 4) C 3 s( 54.30%)p 0.02( 1.00%)d 0.82( 44.70%) -0.0000 0.0025 0.7347 -0.0569 -0.0113 0.0066 0.0338 0.0934 -0.0000 -0.0000 -0.5466 -0.0000 -0.0000 0.3779 0.0736 61. (0.00078) RY*( 5) C 3 s( 0.00%)p 1.00( 1.37%)d71.94( 98.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0093 0.1167 0.0000 0.9838 0.1358 0.0000 0.0000 62. (0.00039) RY*( 6) C 3 s( 0.00%)p 1.00( 98.27%)d 0.02( 1.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0116 0.9912 0.0000 -0.1069 -0.0767 0.0000 0.0000 63. (0.00028) RY*( 7) C 3 s( 21.83%)p 0.53( 11.54%)d 3.05( 66.62%) -0.0000 0.0179 0.4502 0.1239 0.0076 -0.2117 0.0274 -0.2642 0.0000 0.0000 0.7511 0.0000 0.0000 0.2604 0.1851 64. (0.00016) RY*( 8) C 3 s( 26.47%)p 0.17( 4.58%)d 2.61( 68.96%) 0.0000 -0.0127 0.4795 0.1860 0.0021 0.0618 -0.0253 0.2032 0.0000 0.0000 0.0787 0.0000 0.0000 -0.8220 -0.0877 65. (0.00008) RY*( 9) C 3 s( 74.77%)p 0.01( 0.47%)d 0.33( 24.76%) 66. (0.00001) RY*(10) C 3 s( 21.53%)p 0.01( 0.26%)d 3.63( 78.21%) 67. (0.00375) RY*( 1) C 4 s( 0.06%)p99.99( 92.73%)d99.99( 7.21%) -0.0000 -0.0133 0.0051 0.0211 0.0193 0.9182 0.0162 0.2891 0.0000 0.0000 -0.2512 0.0000 0.0000 -0.0882 0.0345 68. (0.00272) RY*( 2) C 4 s( 0.06%)p99.99( 98.56%)d23.55( 1.38%) 0.0000 0.0098 0.0219 0.0033 0.0242 -0.3004 -0.0234 0.9457 0.0000 0.0000 0.0313 0.0000 0.0000 -0.1130 0.0058 69. (0.00077) RY*( 3) C 4 s( 0.00%)p 1.00( 84.99%)d 0.18( 15.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0092 0.9218 0.0000 0.0288 -0.3864 0.0000 0.0000 70. (0.00045) RY*( 4) C 4 s( 0.00%)p 1.00( 11.65%)d 7.59( 88.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0063 0.3412 0.0000 -0.5334 0.7740 0.0000 0.0000 71. (0.00038) RY*( 5) C 4 s( 94.69%)p 0.00( 0.10%)d 0.06( 5.21%) -0.0000 0.0010 0.9670 0.1085 -0.0117 0.0215 -0.0164 0.0094 0.0000 0.0000 0.0311 0.0000 0.0000 0.2182 -0.0593 72. (0.00008) RY*( 6) C 4 s( 5.45%)p 0.28( 1.55%)d17.08( 93.01%) 73. (0.00004) RY*( 7) C 4 s( 74.93%)p 0.00( 0.32%)d 0.33( 24.74%) 74. (0.00004) RY*( 8) C 4 s( 2.79%)p 2.43( 6.79%)d32.41( 90.42%) 75. (0.00003) RY*( 9) C 4 s( 0.00%)p 1.00( 3.41%)d28.34( 96.59%) 76. (0.00001) RY*(10) C 4 s( 22.06%)p 0.00( 0.04%)d 3.53( 77.90%) 77. (0.00500) RY*( 1) C 5 s( 0.16%)p99.99( 93.17%)d41.76( 6.67%) 0.0000 -0.0102 0.0350 0.0164 0.0243 0.7759 -0.0169 -0.5734 0.0000 0.0000 0.2302 0.0000 0.0000 -0.1147 0.0236 78. (0.00286) RY*( 2) C 5 s( 0.05%)p99.99( 98.08%)d39.85( 1.87%) -0.0000 -0.0114 -0.0026 0.0183 -0.0138 0.5886 -0.0260 0.7959 0.0000 0.0000 0.0579 0.0000 0.0000 0.1237 0.0077 79. (0.00082) RY*( 3) C 5 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 0.0269 0.0000 0.4932 0.8694 0.0000 0.0000 80. (0.00041) RY*( 4) C 5 s( 0.00%)p 1.00( 91.39%)d 0.09( 8.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.9560 0.0000 -0.2669 0.1219 0.0000 0.0000 81. (0.00030) RY*( 5) C 5 s( 96.28%)p 0.00( 0.09%)d 0.04( 3.63%) -0.0000 0.0025 0.9779 0.0809 -0.0109 -0.0192 0.0179 -0.0118 0.0000 0.0000 -0.0213 0.0000 0.0000 0.1889 -0.0112 82. (0.00008) RY*( 6) C 5 s( 3.50%)p 0.50( 1.76%)d27.06( 94.74%) 83. (0.00005) RY*( 7) C 5 s( 57.88%)p 0.02( 1.29%)d 0.71( 40.83%) 84. (0.00003) RY*( 8) C 5 s( 8.54%)p 0.67( 5.69%)d10.05( 85.77%) 85. (0.00001) RY*( 9) C 5 s( 0.00%)p 1.00( 8.57%)d10.67( 91.43%) 86. (0.00001) RY*(10) C 5 s( 33.63%)p 0.00( 0.00%)d 1.97( 66.36%) 87. (0.00597) RY*( 1) C 6 s( 2.81%)p33.34( 93.75%)d 1.22( 3.44%) 0.0000 -0.0062 0.1672 0.0118 0.0087 -0.5654 -0.0142 -0.7858 -0.0000 -0.0000 0.0831 -0.0000 -0.0000 0.1656 0.0085 88. (0.00471) RY*( 2) C 6 s( 0.05%)p99.99( 95.23%)d99.99( 4.73%) 0.0000 0.0060 0.0161 0.0126 0.0133 -0.8018 0.0095 0.5560 -0.0000 -0.0000 0.1234 -0.0000 -0.0000 -0.1769 -0.0269 89. (0.00073) RY*( 3) C 6 s( 88.55%)p 0.01( 1.27%)d 0.11( 10.18%) 0.0000 0.0038 0.9410 0.0085 0.0069 0.0715 0.0107 0.0861 0.0000 0.0000 -0.2772 0.0000 0.0000 -0.1578 -0.0081 90. (0.00062) RY*( 4) C 6 s( 0.00%)p 1.00( 97.47%)d 0.03( 2.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 0.9872 0.0000 -0.1586 0.0112 0.0000 0.0000 91. (0.00060) RY*( 5) C 6 s( 0.00%)p 1.00( 2.49%)d39.18( 97.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0108 0.1574 0.0000 0.9845 0.0767 0.0000 0.0000 92. (0.00028) RY*( 6) C 6 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0065 -0.0232 0.0000 -0.0740 0.9970 0.0000 0.0000 93. (0.00012) RY*( 7) C 6 s( 14.09%)p 0.20( 2.88%)d 5.89( 83.03%) -0.0000 0.0039 0.2071 0.3131 -0.0180 0.1668 0.0063 -0.0235 0.0000 0.0000 0.8648 0.0000 0.0000 -0.2151 0.1900 94. (0.00011) RY*( 8) C 6 s( 32.83%)p 0.12( 3.99%)d 1.92( 63.18%) 0.0000 -0.0015 -0.2037 0.5355 0.0079 -0.0321 0.0079 -0.1968 -0.0000 -0.0000 -0.3438 -0.0000 -0.0000 -0.7088 0.1060 95. (0.00006) RY*( 9) C 6 s( 36.39%)p 0.08( 2.76%)d 1.67( 60.85%) 96. (0.00001) RY*(10) C 6 s( 25.32%)p 0.01( 0.20%)d 2.94( 74.48%) 97. (0.00561) RY*( 1) C 7 s( 0.02%)p99.99( 95.19%)d99.99( 4.79%) 0.0000 -0.0071 0.0025 0.0119 -0.0290 -0.5459 -0.0040 -0.8081 -0.0000 -0.0000 -0.1642 -0.0000 -0.0000 -0.1431 0.0209 98. (0.00363) RY*( 2) C 7 s( 0.16%)p99.99( 97.21%)d16.62( 2.63%) -0.0000 -0.0126 0.0338 0.0168 -0.0006 -0.8021 -0.0331 0.5723 -0.0000 -0.0000 -0.1603 -0.0000 -0.0000 0.0184 0.0172 99. (0.00082) RY*( 3) C 7 s( 0.00%)p 1.00( 23.95%)d 3.18( 76.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.4891 0.0000 -0.4435 0.7509 0.0000 0.0000 100. (0.00027) RY*( 4) C 7 s( 95.25%)p 0.00( 0.25%)d 0.05( 4.50%) 0.0000 0.0024 0.9691 0.1150 0.0122 0.0059 0.0169 -0.0456 0.0000 0.0000 0.0437 0.0000 0.0000 0.2075 -0.0050 101. (0.00026) RY*( 5) C 7 s( 0.00%)p 1.00( 63.98%)d 0.56( 36.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0083 0.7999 0.0000 0.1153 0.5890 0.0000 0.0000 102. (0.00009) RY*( 6) C 7 s( 4.40%)p 0.24( 1.06%)d21.50( 94.54%) 103. (0.00005) RY*( 7) C 7 s( 67.64%)p 0.00( 0.14%)d 0.48( 32.21%) 104. (0.00004) RY*( 8) C 7 s( 3.57%)p 1.70( 6.06%)d25.33( 90.37%) 105. (0.00001) RY*( 9) C 7 s( 0.00%)p 1.00( 12.13%)d 7.25( 87.87%) 106. (0.00001) RY*(10) C 7 s( 29.00%)p 0.01( 0.18%)d 2.44( 70.82%) 107. (0.00477) RY*( 1) C 8 s( 0.23%)p99.99( 94.89%)d21.59( 4.88%) 0.0000 -0.0099 0.0397 0.0242 -0.0308 -0.5728 0.0044 0.7873 0.0000 0.0000 0.1992 0.0000 0.0000 -0.0918 0.0263 108. (0.00322) RY*( 2) C 8 s( 0.01%)p99.99( 97.36%)d99.99( 2.63%) 0.0000 0.0097 -0.0028 -0.0056 -0.0116 0.7823 -0.0337 0.6002 0.0000 0.0000 -0.1486 0.0000 0.0000 -0.0622 -0.0178 109. (0.00061) RY*( 3) C 8 s( 0.00%)p 1.00( 65.65%)d 0.52( 34.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0126 0.8101 0.0000 0.3949 0.4331 0.0000 0.0000 110. (0.00046) RY*( 4) C 8 s( 97.97%)p 0.00( 0.08%)d 0.02( 1.95%) 0.0000 0.0019 0.9836 0.1107 0.0155 0.0126 -0.0139 -0.0151 0.0000 0.0000 -0.0517 0.0000 0.0000 0.1073 -0.0726 111. (0.00040) RY*( 5) C 8 s( 0.00%)p 1.00( 31.13%)d 2.21( 68.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0037 -0.5580 0.0000 0.2932 0.7763 0.0000 0.0000 112. (0.00011) RY*( 6) C 8 s( 1.08%)p 2.65( 2.85%)d89.37( 96.08%) -0.0000 -0.0008 0.0355 0.0974 0.0186 -0.1652 0.0181 -0.0220 -0.0000 -0.0000 -0.7224 -0.0000 -0.0000 -0.6389 0.1754 113. (0.00003) RY*( 7) C 8 s( 0.00%)p 1.00( 3.26%)d29.66( 96.74%) 114. (0.00004) RY*( 8) C 8 s( 82.22%)p 0.00( 0.05%)d 0.22( 17.72%) 115. (0.00002) RY*( 9) C 8 s( 4.52%)p 1.04( 4.69%)d20.08( 90.79%) 116. (0.00002) RY*(10) C 8 s( 14.00%)p 0.01( 0.18%)d 6.13( 85.82%) 117. (0.00120) RY*( 1) H 9 s(100.00%) -0.0021 1.0000 118. (0.00209) RY*( 1) H 10 s(100.00%) -0.0039 1.0000 119. (0.01303) RY*( 1) C 11 s( 12.97%)p 6.61( 85.72%)d 0.10( 1.31%) 0.0000 0.0580 0.3493 -0.0661 -0.0481 0.7622 -0.0563 0.5204 0.0000 0.0000 0.0963 0.0000 0.0000 -0.0603 -0.0120 120. (0.00401) RY*( 2) C 11 s( 28.67%)p 0.31( 8.90%)d 2.18( 62.43%) -0.0000 -0.0025 0.5343 0.0351 -0.0409 0.0524 0.0169 -0.2903 0.0000 0.0000 -0.3280 0.0000 0.0000 0.7163 -0.0608 121. (0.00207) RY*( 3) C 11 s( 13.46%)p 5.86( 78.92%)d 0.57( 7.62%) 0.0000 0.0049 0.3654 -0.0330 -0.0435 -0.5962 -0.0070 0.6571 0.0000 0.0000 -0.2626 0.0000 0.0000 -0.0845 -0.0101 122. (0.00118) RY*( 4) C 11 s( 0.00%)p 1.00( 5.50%)d17.17( 94.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0394 0.2313 0.0000 0.4873 0.8411 0.0000 0.0000 123. (0.00028) RY*( 5) C 11 s( 40.80%)p 0.50( 20.56%)d 0.95( 38.63%) 0.0000 -0.0071 0.6375 -0.0400 -0.0226 -0.0491 -0.0143 -0.4500 0.0000 0.0000 0.0797 0.0000 0.0000 -0.6164 0.0045 124. (0.00012) RY*( 6) C 11 s( 0.00%)p 1.00( 92.49%)d 0.08( 7.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0162 0.9616 0.0000 -0.2448 -0.1233 0.0000 0.0000 125. (0.00009) RY*( 7) C 11 s( 83.61%)p 0.01( 0.42%)d 0.19( 15.98%) 126. (0.00001) RY*( 8) C 11 s( 5.67%)p 1.02( 5.79%)d15.60( 88.53%) 127. (0.00001) RY*( 9) C 11 s( 0.00%)p 1.00( 2.16%)d45.24( 97.84%) 128. (0.00001) RY*(10) C 11 s( 14.70%)p 0.00( 0.05%)d 5.80( 85.25%) 129. (0.00294) RY*( 1) O 12 s( 0.92%)p99.99( 98.93%)d 0.15( 0.14%) 0.0000 -0.0010 0.0935 -0.0223 0.0085 -0.5575 -0.0114 0.8236 0.0000 0.0000 -0.0142 0.0000 0.0000 -0.0337 0.0095 130. (0.00048) RY*( 2) O 12 s( 0.00%)p 1.00( 97.56%)d 0.03( 2.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0160 0.9876 0.0000 0.0159 -0.1554 0.0000 0.0000 131. (0.00034) RY*( 3) O 12 s( 41.93%)p 0.93( 39.00%)d 0.45( 19.07%) 0.0000 0.0175 0.6443 -0.0622 0.0391 0.5534 0.0214 0.2859 0.0000 0.0000 -0.3861 0.0000 0.0000 -0.1286 0.1584 132. (0.00008) RY*( 4) O 12 s( 62.76%)p 0.03( 2.16%)d 0.56( 35.08%) 133. (0.00003) RY*( 5) O 12 s( 59.23%)p 0.45( 26.81%)d 0.24( 13.96%) 134. (0.00001) RY*( 6) O 12 s( 1.03%)p30.73( 31.56%)d65.64( 67.41%) 135. (0.00000) RY*( 7) O 12 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 136. (0.00000) RY*( 8) O 12 s( 0.00%)p 1.00( 2.52%)d38.71( 97.48%) 137. (0.00001) RY*( 9) O 12 s( 33.43%)p 0.05( 1.72%)d 1.94( 64.85%) 138. (0.00000) RY*(10) O 12 s( 0.72%)p 0.61( 0.44%)d99.99( 98.84%) 139. (0.00344) RY*( 1) H 13 s(100.00%) -0.0121 0.9999 140. (0.00143) RY*( 1) H 14 s(100.00%) -0.0028 1.0000 141. (0.00087) RY*( 1) H 15 s(100.00%) -0.0013 1.0000 142. (0.00050) RY*( 1) H 16 s(100.00%) -0.0008 1.0000 143. (0.00172) RY*( 1) H 17 s(100.00%) -0.0043 1.0000 144. (0.00172) RY*( 1) H 18 s(100.00%) -0.0043 1.0000 145. (0.00852) BD*( 1) C 1 - O 2 ( 68.28%) 0.8263* C 1 s( 20.74%)p 3.81( 79.00%)d 0.01( 0.27%) 0.0001 0.4542 -0.0330 -0.0020 -0.7306 -0.0533 -0.5034 0.0009 0.0000 -0.0000 0.0410 0.0000 -0.0000 0.0168 -0.0268 ( 31.72%) -0.5632* O 2 s( 28.32%)p 2.53( 71.61%)d 0.00( 0.06%) -0.0001 0.5322 -0.0056 0.0004 0.7241 -0.0078 0.4374 0.0197 0.0000 0.0000 0.0073 0.0000 0.0000 0.0189 -0.0154 146. (0.00742) BD*( 1) C 1 - H 16 ( 38.29%) 0.6188* C 1 s( 26.23%)p 2.81( 73.69%)d 0.00( 0.07%) 0.0001 -0.5122 0.0058 0.0002 0.2484 -0.0015 -0.8216 0.0152 0.0000 -0.0000 0.0147 0.0000 -0.0000 0.0192 0.0115 ( 61.71%) -0.7856* H 16 s(100.00%) -1.0000 -0.0008 147. (0.01871) BD*( 1) C 1 - H 17 ( 39.12%) 0.6255* C 1 s( 26.55%)p 2.76( 73.38%)d 0.00( 0.07%) -0.0001 -0.5152 -0.0109 -0.0005 -0.4466 -0.0029 0.1855 -0.0193 -0.7068 0.0001 0.0073 -0.0200 0.0076 -0.0046 -0.0141 ( 60.88%) -0.7802* H 17 s(100.00%) -1.0000 -0.0043 148. (0.01871) BD*( 1) C 1 - H 18 ( 39.12%) 0.6255* C 1 s( 26.55%)p 2.76( 73.38%)d 0.00( 0.07%) -0.0001 -0.5152 -0.0109 -0.0005 -0.4466 -0.0029 0.1855 -0.0193 0.7068 -0.0001 0.0073 0.0200 -0.0076 -0.0046 -0.0141 ( 60.88%) -0.7802* H 18 s(100.00%) -1.0000 -0.0043 149. (0.02845) BD*( 1) O 2 - C 3 ( 32.56%) 0.5706* O 2 s( 33.69%)p 1.97( 66.24%)d 0.00( 0.07%) -0.0000 0.5804 -0.0017 -0.0005 0.0639 -0.0042 -0.8114 -0.0048 -0.0000 -0.0000 -0.0139 -0.0000 -0.0000 -0.0161 -0.0148 ( 67.44%) -0.8212* C 3 s( 24.98%)p 2.99( 74.80%)d 0.01( 0.22%) -0.0001 0.4992 -0.0248 -0.0053 -0.0039 -0.0257 0.8637 0.0362 -0.0000 -0.0000 -0.0024 -0.0000 -0.0000 -0.0407 -0.0226 150. (0.02865) BD*( 1) C 3 - C 4 ( 49.88%) 0.7063* C 3 s( 38.23%)p 1.62( 61.74%)d 0.00( 0.04%) 0.0001 -0.6182 -0.0097 -0.0012 -0.7015 -0.0022 0.3539 -0.0064 -0.0000 -0.0000 0.0136 -0.0000 -0.0000 -0.0103 0.0082 ( 50.12%) -0.7079* C 4 s( 33.82%)p 1.96( 66.14%)d 0.00( 0.05%) 0.0001 -0.5815 0.0038 -0.0028 0.6762 -0.0037 -0.4510 -0.0252 -0.0000 -0.0000 0.0155 -0.0000 -0.0000 -0.0076 0.0124 151. (0.38788) BD*( 2) C 3 - C 4 ( 55.23%) 0.7432* C 3 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 -0.0116 0.0000 0.0131 -0.0168 0.0000 0.0000 ( 44.77%) -0.6691* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0098 0.0000 -0.0196 -0.0010 0.0000 0.0000 152. (0.02303) BD*( 1) C 3 - C 8 ( 49.31%) 0.7022* C 3 s( 36.61%)p 1.73( 63.36%)d 0.00( 0.04%) 0.0003 -0.6050 -0.0030 -0.0013 0.7121 0.0037 0.3540 -0.0346 -0.0000 -0.0000 -0.0126 -0.0000 -0.0000 -0.0121 0.0083 ( 50.69%) -0.7120* C 8 s( 33.52%)p 1.98( 66.43%)d 0.00( 0.05%) -0.0001 -0.5789 0.0076 -0.0019 -0.7076 -0.0000 -0.4033 -0.0311 -0.0000 -0.0000 -0.0143 -0.0000 -0.0000 -0.0104 0.0124 153. (0.01310) BD*( 1) C 4 - C 5 ( 49.71%) 0.7051* C 4 s( 35.95%)p 1.78( 64.02%)d 0.00( 0.04%) -0.0002 0.5994 -0.0123 -0.0002 -0.0181 0.0291 -0.7992 -0.0179 -0.0000 -0.0000 0.0045 -0.0000 -0.0000 -0.0148 -0.0114 ( 50.29%) -0.7091* C 5 s( 35.46%)p 1.82( 64.50%)d 0.00( 0.04%) 0.0000 0.5954 -0.0118 -0.0007 0.0444 0.0330 0.8011 0.0138 -0.0000 -0.0000 -0.0014 -0.0000 -0.0000 -0.0164 -0.0112 154. (0.01277) BD*( 1) C 4 - H 15 ( 37.86%) 0.6153* C 4 s( 30.19%)p 2.31( 69.76%)d 0.00( 0.05%) 0.0003 -0.5493 -0.0121 0.0022 -0.7355 0.0040 -0.3955 0.0156 -0.0000 -0.0000 -0.0156 -0.0000 -0.0000 -0.0096 0.0122 ( 62.14%) -0.7883* H 15 s(100.00%) -1.0000 -0.0013 155. (0.02166) BD*( 1) C 5 - C 6 ( 50.62%) 0.7115* C 5 s( 35.33%)p 1.83( 64.63%)d 0.00( 0.04%) 0.0000 0.5943 -0.0040 0.0028 -0.6953 0.0030 -0.4030 -0.0213 0.0000 0.0000 0.0132 0.0000 0.0000 0.0096 -0.0118 ( 49.38%) -0.7027* C 6 s( 34.43%)p 1.90( 65.54%)d 0.00( 0.03%) -0.0002 0.5867 -0.0069 0.0004 0.7166 0.0131 0.3762 -0.0115 0.0000 0.0000 0.0126 0.0000 0.0000 0.0081 -0.0108 156. (0.37852) BD*( 2) C 5 - C 6 ( 54.67%) 0.7394* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0050 0.0000 -0.0204 -0.0020 0.0000 0.0000 ( 45.33%) -0.6733* C 6 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 -0.0056 0.0000 0.0113 0.0073 0.0000 0.0000 157. (0.01447) BD*( 1) C 5 - H 14 ( 37.92%) 0.6158* C 5 s( 29.18%)p 2.43( 70.77%)d 0.00( 0.05%) 0.0003 -0.5400 -0.0126 0.0017 -0.7164 0.0092 0.4407 -0.0127 -0.0000 -0.0000 0.0175 -0.0000 -0.0000 -0.0087 0.0123 ( 62.08%) -0.7879* H 14 s(100.00%) -1.0000 -0.0028 158. (0.02401) BD*( 1) C 6 - C 7 ( 49.03%) 0.7002* C 6 s( 34.18%)p 1.92( 65.79%)d 0.00( 0.03%) 0.0002 -0.5846 0.0031 -0.0008 0.6966 0.0132 -0.4152 0.0113 -0.0000 -0.0000 0.0137 -0.0000 -0.0000 -0.0059 0.0106 ( 50.97%) -0.7140* C 7 s( 34.26%)p 1.92( 65.70%)d 0.00( 0.04%) -0.0000 -0.5853 0.0050 -0.0022 -0.6794 0.0052 0.4415 0.0229 -0.0000 -0.0000 0.0141 -0.0000 -0.0000 -0.0090 0.0118 159. (0.05895) BD*( 1) C 6 - C 11 ( 46.78%) 0.6839* C 6 s( 31.36%)p 2.19( 68.61%)d 0.00( 0.04%) 0.0001 -0.5600 -0.0039 0.0016 0.0237 -0.0022 0.8279 -0.0060 -0.0000 -0.0000 -0.0005 -0.0000 -0.0000 0.0166 0.0102 ( 53.22%) -0.7295* C 11 s( 37.57%)p 1.66( 62.38%)d 0.00( 0.05%) -0.0002 -0.6129 -0.0047 -0.0024 0.0225 -0.0053 -0.7895 -0.0017 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0217 0.0081 160. (0.01198) BD*( 1) C 7 - C 8 ( 50.20%) 0.7085* C 7 s( 35.68%)p 1.80( 64.28%)d 0.00( 0.04%) -0.0000 0.5973 -0.0113 -0.0002 0.0062 -0.0336 0.8009 0.0150 0.0000 0.0000 0.0039 0.0000 0.0000 -0.0164 -0.0111 ( 49.80%) -0.7057* C 8 s( 36.28%)p 1.76( 63.69%)d 0.00( 0.04%) -0.0002 0.6022 -0.0108 0.0005 -0.0383 -0.0335 -0.7963 -0.0142 0.0000 0.0000 -0.0027 0.0000 0.0000 -0.0158 -0.0110 161. (0.26301) BD*( 2) C 7 - C 8 ( 53.47%) 0.7312* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0068 0.0000 0.0101 0.0212 0.0000 0.0000 ( 46.53%) -0.6821* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0119 0.0000 0.0120 -0.0178 0.0000 0.0000 162. (0.01475) BD*( 1) C 7 - H 10 ( 36.92%) 0.6076* C 7 s( 30.02%)p 2.33( 69.93%)d 0.00( 0.05%) -0.0003 0.5478 0.0126 -0.0015 -0.7329 0.0126 -0.4024 0.0096 -0.0000 -0.0000 0.0163 -0.0000 -0.0000 0.0097 -0.0120 ( 63.08%) -0.7942* H 10 s(100.00%) 1.0000 0.0039 163. (0.01227) BD*( 1) C 8 - H 9 ( 37.36%) 0.6112* C 8 s( 30.17%)p 2.31( 69.78%)d 0.00( 0.05%) -0.0003 0.5491 0.0139 -0.0021 -0.7043 0.0084 0.4489 -0.0122 -0.0000 -0.0000 -0.0171 -0.0000 -0.0000 0.0062 -0.0120 ( 62.64%) -0.7915* H 9 s(100.00%) 1.0000 0.0021 164. (0.00326) BD*( 1) C 11 - O 12 ( 65.72%) 0.8107* C 11 s( 31.34%)p 2.19( 68.54%)d 0.00( 0.12%) -0.0000 0.5562 -0.0632 -0.0055 -0.6902 -0.0548 -0.4504 -0.0566 0.0000 0.0000 0.0286 0.0000 0.0000 0.0136 -0.0127 ( 34.28%) -0.5855* O 12 s( 41.54%)p 1.40( 58.08%)d 0.01( 0.38%) 0.0000 0.6443 -0.0172 -0.0003 0.6352 -0.0115 0.4210 -0.0038 0.0000 0.0000 0.0509 0.0000 0.0000 0.0195 -0.0279 165. (0.12852) BD*( 2) C 11 - O 12 ( 66.32%) 0.8144* C 11 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 -0.0281 0.0000 -0.0343 -0.0192 0.0000 0.0000 ( 33.68%) -0.5803* O 12 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0119 0.0000 0.0469 0.0321 0.0000 0.0000 166. (0.06345) BD*( 1) C 11 - H 13 ( 41.26%) 0.6423* C 11 s( 31.20%)p 2.20( 68.73%)d 0.00( 0.08%) 0.0003 -0.5577 -0.0313 -0.0004 -0.7186 0.0305 0.4121 0.0114 -0.0000 -0.0000 0.0188 -0.0000 -0.0000 -0.0174 0.0111 ( 58.74%) -0.7664* H 13 s(100.00%) -0.9999 -0.0121 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 1 - H 16 90.0 106.0 90.0 107.0 1.0 -- -- -- 3. BD ( 1) C 1 - H 17 35.3 341.0 34.1 339.7 1.4 -- -- -- 4. BD ( 1) C 1 - H 18 144.7 341.0 145.9 339.7 1.4 -- -- -- 5. BD ( 1) O 2 - C 3 90.0 273.1 90.0 274.2 1.1 90.0 91.9 1.2 6. BD ( 1) C 3 - C 4 90.0 328.6 90.0 333.7 5.1 90.0 144.7 3.9 7. BD ( 2) C 3 - C 4 90.0 328.6 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 8 90.0 208.5 90.0 204.0 4.5 90.0 31.5 3.0 9. BD ( 1) C 4 - C 5 90.0 267.8 90.0 270.8 3.0 90.0 84.6 3.2 11. BD ( 1) C 5 - C 6 90.0 208.9 90.0 211.5 2.6 90.0 26.6 2.4 12. BD ( 2) C 5 - C 6 90.0 208.9 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 6 - C 7 90.0 148.0 90.0 150.4 2.4 90.0 325.4 2.5 15. BD ( 1) C 6 - C 11 90.0 268.7 -- -- -- 90.0 91.2 2.6 16. BD ( 1) C 7 - C 8 90.0 88.5 90.0 91.9 3.5 90.0 264.9 3.5 17. BD ( 2) C 7 - C 8 90.0 88.5 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 1) C 8 - H 9 90.0 146.8 90.0 147.9 1.1 -- -- -- 21. BD ( 2) C 11 - O 12 90.0 213.7 0.0 0.0 90.0 0.0 0.0 90.0 22. BD ( 1) C 11 - H 13 90.0 334.2 90.0 328.4 5.8 -- -- -- 33. LP ( 1) O 2 -- -- 90.0 150.7 -- -- -- -- 34. LP ( 2) O 2 -- -- 0.0 0.0 -- -- -- -- 35. LP ( 1) O 12 -- -- 90.0 214.9 -- -- -- -- 36. LP ( 2) O 12 -- -- 90.0 124.1 -- -- -- -- 151. BD*( 2) C 3 - C 4 90.0 328.6 0.0 0.0 90.0 0.0 0.0 90.0 156. BD*( 2) C 5 - C 6 90.0 208.9 0.0 0.0 90.0 0.0 0.0 90.0 161. BD*( 2) C 7 - C 8 90.0 88.5 0.0 0.0 90.0 0.0 0.0 90.0 165. BD*( 2) C 11 - O 12 90.0 213.7 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - O 2 / 57. RY*( 1) C 3 1.59 1.78 0.048 1. BD ( 1) C 1 - O 2 / 58. RY*( 2) C 3 0.98 2.05 0.040 1. BD ( 1) C 1 - O 2 /152. BD*( 1) C 3 - C 8 2.79 1.37 0.055 2. BD ( 1) C 1 - H 16 / 47. RY*( 1) O 2 0.76 1.68 0.032 2. BD ( 1) C 1 - H 16 /149. BD*( 1) O 2 - C 3 3.42 0.91 0.050 3. BD ( 1) C 1 - H 17 / 48. RY*( 2) O 2 0.68 1.58 0.029 4. BD ( 1) C 1 - H 18 / 48. RY*( 2) O 2 0.68 1.58 0.029 5. BD ( 1) O 2 - C 3 / 38. RY*( 2) C 1 1.46 1.64 0.044 5. BD ( 1) O 2 - C 3 /107. RY*( 1) C 8 0.65 2.12 0.033 5. BD ( 1) O 2 - C 3 /146. BD*( 1) C 1 - H 16 0.60 1.36 0.025 5. BD ( 1) O 2 - C 3 /150. BD*( 1) C 3 - C 4 0.72 1.46 0.029 5. BD ( 1) O 2 - C 3 /153. BD*( 1) C 4 - C 5 1.00 1.49 0.035 5. BD ( 1) O 2 - C 3 /160. BD*( 1) C 7 - C 8 1.32 1.51 0.040 6. BD ( 1) C 3 - C 4 / 77. RY*( 1) C 5 0.67 2.00 0.033 6. BD ( 1) C 3 - C 4 / 78. RY*( 2) C 5 1.74 1.47 0.045 6. BD ( 1) C 3 - C 4 /107. RY*( 1) C 8 1.04 1.92 0.040 6. BD ( 1) C 3 - C 4 /108. RY*( 2) C 8 0.51 1.52 0.025 6. BD ( 1) C 3 - C 4 /152. BD*( 1) C 3 - C 8 3.41 1.26 0.059 6. BD ( 1) C 3 - C 4 /153. BD*( 1) C 4 - C 5 2.69 1.29 0.053 6. BD ( 1) C 3 - C 4 /154. BD*( 1) C 4 - H 15 1.22 1.18 0.034 6. BD ( 1) C 3 - C 4 /157. BD*( 1) C 5 - H 14 2.17 1.17 0.045 6. BD ( 1) C 3 - C 4 /163. BD*( 1) C 8 - H 9 1.76 1.19 0.041 7. BD ( 2) C 3 - C 4 / 48. RY*( 2) O 2 0.70 1.31 0.030 7. BD ( 2) C 3 - C 4 / 79. RY*( 3) C 5 0.51 2.20 0.033 7. BD ( 2) C 3 - C 4 / 80. RY*( 4) C 5 1.33 0.95 0.035 7. BD ( 2) C 3 - C 4 /109. RY*( 3) C 8 1.29 1.33 0.041 7. BD ( 2) C 3 - C 4 /151. BD*( 2) C 3 - C 4 1.06 0.28 0.016 7. BD ( 2) C 3 - C 4 /156. BD*( 2) C 5 - C 6 24.07 0.29 0.075 7. BD ( 2) C 3 - C 4 /161. BD*( 2) C 7 - C 8 13.94 0.30 0.059 8. BD ( 1) C 3 - C 8 / 47. RY*( 1) O 2 0.89 1.84 0.036 8. BD ( 1) C 3 - C 8 / 68. RY*( 2) C 4 1.11 1.53 0.037 8. BD ( 1) C 3 - C 8 / 98. RY*( 2) C 7 2.37 1.53 0.054 8. BD ( 1) C 3 - C 8 /145. BD*( 1) C 1 - O 2 3.09 0.98 0.049 8. BD ( 1) C 3 - C 8 /150. BD*( 1) C 3 - C 4 3.26 1.25 0.057 8. BD ( 1) C 3 - C 8 /154. BD*( 1) C 4 - H 15 2.25 1.16 0.046 8. BD ( 1) C 3 - C 8 /160. BD*( 1) C 7 - C 8 2.36 1.30 0.050 8. BD ( 1) C 3 - C 8 /162. BD*( 1) C 7 - H 10 2.33 1.18 0.047 8. BD ( 1) C 3 - C 8 /163. BD*( 1) C 8 - H 9 1.00 1.17 0.031 9. BD ( 1) C 4 - C 5 / 58. RY*( 2) C 3 1.89 1.92 0.054 9. BD ( 1) C 4 - C 5 / 88. RY*( 2) C 6 2.49 1.91 0.062 9. BD ( 1) C 4 - C 5 /149. BD*( 1) O 2 - C 3 4.61 1.07 0.063 9. BD ( 1) C 4 - C 5 /150. BD*( 1) C 3 - C 4 2.86 1.25 0.053 9. BD ( 1) C 4 - C 5 /154. BD*( 1) C 4 - H 15 1.45 1.16 0.037 9. BD ( 1) C 4 - C 5 /155. BD*( 1) C 5 - C 6 3.02 1.28 0.055 9. BD ( 1) C 4 - C 5 /157. BD*( 1) C 5 - H 14 1.13 1.16 0.032 9. BD ( 1) C 4 - C 5 /159. BD*( 1) C 6 - C 11 3.04 1.17 0.054 10. BD ( 1) C 4 - H 15 / 57. RY*( 1) C 3 0.86 1.49 0.032 10. BD ( 1) C 4 - H 15 / 77. RY*( 1) C 5 1.22 1.82 0.042 10. BD ( 1) C 4 - H 15 /150. BD*( 1) C 3 - C 4 0.87 1.08 0.028 10. BD ( 1) C 4 - H 15 /152. BD*( 1) C 3 - C 8 3.82 1.08 0.057 10. BD ( 1) C 4 - H 15 /153. BD*( 1) C 4 - C 5 1.08 1.12 0.031 10. BD ( 1) C 4 - H 15 /155. BD*( 1) C 5 - C 6 3.60 1.11 0.056 11. BD ( 1) C 5 - C 6 / 67. RY*( 1) C 4 1.17 1.96 0.043 11. BD ( 1) C 5 - C 6 / 68. RY*( 2) C 4 0.98 1.53 0.035 11. BD ( 1) C 5 - C 6 / 97. RY*( 1) C 7 0.94 1.89 0.038 11. BD ( 1) C 5 - C 6 /121. RY*( 3) C 11 0.79 1.72 0.033 11. BD ( 1) C 5 - C 6 /153. BD*( 1) C 4 - C 5 2.60 1.28 0.052 11. BD ( 1) C 5 - C 6 /154. BD*( 1) C 4 - H 15 2.29 1.16 0.046 11. BD ( 1) C 5 - C 6 /157. BD*( 1) C 5 - H 14 1.13 1.16 0.032 11. BD ( 1) C 5 - C 6 /158. BD*( 1) C 6 - C 7 3.49 1.26 0.059 11. BD ( 1) C 5 - C 6 /159. BD*( 1) C 6 - C 11 1.54 1.17 0.038 11. BD ( 1) C 5 - C 6 /162. BD*( 1) C 7 - H 10 1.94 1.18 0.043 11. BD ( 1) C 5 - C 6 /164. BD*( 1) C 11 - O 12 1.47 1.30 0.039 12. BD ( 2) C 5 - C 6 / 69. RY*( 3) C 4 1.57 1.05 0.040 12. BD ( 2) C 5 - C 6 / 99. RY*( 3) C 7 0.96 1.88 0.042 12. BD ( 2) C 5 - C 6 /122. RY*( 4) C 11 0.53 2.33 0.035 12. BD ( 2) C 5 - C 6 /151. BD*( 2) C 3 - C 4 16.43 0.27 0.060 12. BD ( 2) C 5 - C 6 /156. BD*( 2) C 5 - C 6 1.23 0.28 0.017 12. BD ( 2) C 5 - C 6 /161. BD*( 2) C 7 - C 8 20.58 0.29 0.070 12. BD ( 2) C 5 - C 6 /165. BD*( 2) C 11 - O 12 22.48 0.27 0.074 13. BD ( 1) C 5 - H 14 / 67. RY*( 1) C 4 1.10 1.79 0.040 13. BD ( 1) C 5 - H 14 / 87. RY*( 1) C 6 1.17 1.81 0.041 13. BD ( 1) C 5 - H 14 /150. BD*( 1) C 3 - C 4 3.79 1.08 0.057 13. BD ( 1) C 5 - H 14 /153. BD*( 1) C 4 - C 5 0.82 1.11 0.027 13. BD ( 1) C 5 - H 14 /155. BD*( 1) C 5 - C 6 0.94 1.11 0.029 13. BD ( 1) C 5 - H 14 /158. BD*( 1) C 6 - C 7 4.20 1.09 0.061 14. BD ( 1) C 6 - C 7 / 78. RY*( 2) C 5 0.58 1.44 0.026 14. BD ( 1) C 6 - C 7 /108. RY*( 2) C 8 2.17 1.49 0.051 14. BD ( 1) C 6 - C 7 /119. RY*( 1) C 11 0.93 1.48 0.033 14. BD ( 1) C 6 - C 7 /155. BD*( 1) C 5 - C 6 3.53 1.26 0.060 14. BD ( 1) C 6 - C 7 /157. BD*( 1) C 5 - H 14 2.27 1.14 0.046 14. BD ( 1) C 6 - C 7 /159. BD*( 1) C 6 - C 11 1.79 1.15 0.041 14. BD ( 1) C 6 - C 7 /160. BD*( 1) C 7 - C 8 2.44 1.28 0.050 14. BD ( 1) C 6 - C 7 /162. BD*( 1) C 7 - H 10 1.06 1.17 0.031 14. BD ( 1) C 6 - C 7 /163. BD*( 1) C 8 - H 9 2.54 1.16 0.049 14. BD ( 1) C 6 - C 7 /166. BD*( 1) C 11 - H 13 1.02 1.09 0.030 15. BD ( 1) C 6 - C 11 / 77. RY*( 1) C 5 1.47 1.95 0.048 15. BD ( 1) C 6 - C 11 / 97. RY*( 1) C 7 1.34 1.86 0.045 15. BD ( 1) C 6 - C 11 /129. RY*( 1) O 12 1.06 1.85 0.040 15. BD ( 1) C 6 - C 11 /153. BD*( 1) C 4 - C 5 2.29 1.24 0.048 15. BD ( 1) C 6 - C 11 /155. BD*( 1) C 5 - C 6 2.25 1.24 0.047 15. BD ( 1) C 6 - C 11 /158. BD*( 1) C 6 - C 7 2.04 1.23 0.045 15. BD ( 1) C 6 - C 11 /160. BD*( 1) C 7 - C 8 2.13 1.26 0.046 16. BD ( 1) C 7 - C 8 / 57. RY*( 1) C 3 1.93 1.65 0.051 16. BD ( 1) C 7 - C 8 / 87. RY*( 1) C 6 2.25 1.98 0.060 16. BD ( 1) C 7 - C 8 /149. BD*( 1) O 2 - C 3 3.32 1.08 0.053 16. BD ( 1) C 7 - C 8 /152. BD*( 1) C 3 - C 8 2.37 1.25 0.049 16. BD ( 1) C 7 - C 8 /158. BD*( 1) C 6 - C 7 2.80 1.27 0.053 16. BD ( 1) C 7 - C 8 /159. BD*( 1) C 6 - C 11 2.98 1.17 0.053 16. BD ( 1) C 7 - C 8 /162. BD*( 1) C 7 - H 10 1.25 1.19 0.034 16. BD ( 1) C 7 - C 8 /163. BD*( 1) C 8 - H 9 1.46 1.18 0.037 17. BD ( 2) C 7 - C 8 / 62. RY*( 6) C 3 0.85 0.92 0.027 17. BD ( 2) C 7 - C 8 / 90. RY*( 4) C 6 0.90 0.98 0.029 17. BD ( 2) C 7 - C 8 /151. BD*( 2) C 3 - C 4 22.99 0.27 0.072 17. BD ( 2) C 7 - C 8 /156. BD*( 2) C 5 - C 6 16.03 0.28 0.062 18. BD ( 1) C 7 - H 10 / 87. RY*( 1) C 6 1.00 1.80 0.038 18. BD ( 1) C 7 - H 10 / 88. RY*( 2) C 6 0.55 1.72 0.028 18. BD ( 1) C 7 - H 10 /107. RY*( 1) C 8 0.93 1.73 0.036 18. BD ( 1) C 7 - H 10 /152. BD*( 1) C 3 - C 8 3.95 1.06 0.058 18. BD ( 1) C 7 - H 10 /155. BD*( 1) C 5 - C 6 4.24 1.09 0.061 18. BD ( 1) C 7 - H 10 /158. BD*( 1) C 6 - C 7 0.93 1.08 0.028 18. BD ( 1) C 7 - H 10 /160. BD*( 1) C 7 - C 8 1.00 1.12 0.030 19. BD ( 1) C 8 - H 9 / 97. RY*( 1) C 7 0.88 1.72 0.035 19. BD ( 1) C 8 - H 9 /149. BD*( 1) O 2 - C 3 0.96 0.89 0.026 19. BD ( 1) C 8 - H 9 /150. BD*( 1) C 3 - C 4 4.23 1.07 0.060 19. BD ( 1) C 8 - H 9 /152. BD*( 1) C 3 - C 8 0.64 1.07 0.023 19. BD ( 1) C 8 - H 9 /158. BD*( 1) C 6 - C 7 3.75 1.09 0.057 19. BD ( 1) C 8 - H 9 /160. BD*( 1) C 7 - C 8 1.19 1.12 0.033 20. BD ( 1) C 11 - O 12 / 88. RY*( 2) C 6 1.56 2.26 0.053 20. BD ( 1) C 11 - O 12 /119. RY*( 1) C 11 1.34 1.85 0.045 20. BD ( 1) C 11 - O 12 /155. BD*( 1) C 5 - C 6 1.31 1.63 0.041 20. BD ( 1) C 11 - O 12 /159. BD*( 1) C 6 - C 11 0.81 1.52 0.032 21. BD ( 2) C 11 - O 12 /156. BD*( 2) C 5 - C 6 5.10 0.39 0.044 22. BD ( 1) C 11 - H 13 / 87. RY*( 1) C 6 1.29 1.81 0.043 22. BD ( 1) C 11 - H 13 /129. RY*( 1) O 12 1.52 1.72 0.046 22. BD ( 1) C 11 - H 13 /158. BD*( 1) C 6 - C 7 4.16 1.09 0.060 23. CR ( 1) C 1 /145. BD*( 1) C 1 - O 2 0.96 10.42 0.089 23. CR ( 1) C 1 /149. BD*( 1) O 2 - C 3 1.01 10.51 0.093 24. CR ( 1) O 2 / 37. RY*( 1) C 1 0.81 20.13 0.114 24. CR ( 1) O 2 / 57. RY*( 1) C 3 1.95 19.94 0.177 24. CR ( 1) O 2 / 63. RY*( 7) C 3 0.50 20.93 0.091 24. CR ( 1) O 2 /150. BD*( 1) C 3 - C 4 0.63 19.53 0.099 25. CR ( 1) C 3 / 68. RY*( 2) C 4 0.99 10.96 0.093 25. CR ( 1) C 3 /108. RY*( 2) C 8 1.60 10.93 0.118 25. CR ( 1) C 3 /145. BD*( 1) C 1 - O 2 1.04 10.41 0.093 25. CR ( 1) C 3 /149. BD*( 1) O 2 - C 3 1.14 10.50 0.099 25. CR ( 1) C 3 /150. BD*( 1) C 3 - C 4 0.68 10.68 0.077 25. CR ( 1) C 3 /152. BD*( 1) C 3 - C 8 0.76 10.68 0.081 25. CR ( 1) C 3 /153. BD*( 1) C 4 - C 5 0.59 10.71 0.071 25. CR ( 1) C 3 /154. BD*( 1) C 4 - H 15 0.70 10.59 0.077 25. CR ( 1) C 3 /160. BD*( 1) C 7 - C 8 0.62 10.73 0.073 25. CR ( 1) C 3 /163. BD*( 1) C 8 - H 9 0.56 10.60 0.069 26. CR ( 1) C 4 / 57. RY*( 1) C 3 2.18 11.01 0.138 26. CR ( 1) C 4 / 78. RY*( 2) C 5 1.44 10.81 0.111 26. CR ( 1) C 4 /149. BD*( 1) O 2 - C 3 0.94 10.43 0.089 26. CR ( 1) C 4 /152. BD*( 1) C 3 - C 8 0.91 10.60 0.088 26. CR ( 1) C 4 /155. BD*( 1) C 5 - C 6 0.83 10.63 0.084 26. CR ( 1) C 4 /157. BD*( 1) C 5 - H 14 0.64 10.52 0.073 27. CR ( 1) C 5 / 68. RY*( 2) C 4 1.62 10.89 0.119 27. CR ( 1) C 5 / 87. RY*( 1) C 6 1.77 11.34 0.126 27. CR ( 1) C 5 / 88. RY*( 2) C 6 0.52 11.26 0.068 27. CR ( 1) C 5 /150. BD*( 1) C 3 - C 4 0.79 10.61 0.082 27. CR ( 1) C 5 /154. BD*( 1) C 4 - H 15 0.69 10.52 0.076 27. CR ( 1) C 5 /158. BD*( 1) C 6 - C 7 0.87 10.62 0.086 27. CR ( 1) C 5 /159. BD*( 1) C 6 - C 11 0.82 10.53 0.084 28. CR ( 1) C 6 / 78. RY*( 2) C 5 1.49 10.80 0.113 28. CR ( 1) C 6 / 98. RY*( 2) C 7 1.62 10.88 0.119 28. CR ( 1) C 6 /153. BD*( 1) C 4 - C 5 0.72 10.63 0.078 28. CR ( 1) C 6 /157. BD*( 1) C 5 - H 14 0.64 10.51 0.073 28. CR ( 1) C 6 /160. BD*( 1) C 7 - C 8 0.66 10.65 0.075 28. CR ( 1) C 6 /162. BD*( 1) C 7 - H 10 0.56 10.53 0.069 29. CR ( 1) C 7 / 88. RY*( 2) C 6 1.88 11.26 0.130 29. CR ( 1) C 7 /107. RY*( 1) C 8 0.88 11.26 0.089 29. CR ( 1) C 7 /108. RY*( 2) C 8 0.93 10.85 0.090 29. CR ( 1) C 7 /118. RY*( 1) H 10 0.51 10.64 0.066 29. CR ( 1) C 7 /152. BD*( 1) C 3 - C 8 0.77 10.60 0.081 29. CR ( 1) C 7 /155. BD*( 1) C 5 - C 6 0.87 10.63 0.086 29. CR ( 1) C 7 /159. BD*( 1) C 6 - C 11 0.80 10.52 0.083 29. CR ( 1) C 7 /163. BD*( 1) C 8 - H 9 0.72 10.52 0.078 30. CR ( 1) C 8 / 58. RY*( 2) C 3 1.66 11.27 0.122 30. CR ( 1) C 8 / 97. RY*( 1) C 7 1.01 11.24 0.095 30. CR ( 1) C 8 / 98. RY*( 2) C 7 0.78 10.88 0.082 30. CR ( 1) C 8 /100. RY*( 4) C 7 0.55 11.23 0.070 30. CR ( 1) C 8 /149. BD*( 1) O 2 - C 3 0.62 10.42 0.072 30. CR ( 1) C 8 /150. BD*( 1) C 3 - C 4 1.06 10.60 0.095 30. CR ( 1) C 8 /158. BD*( 1) C 6 - C 7 0.81 10.61 0.083 30. CR ( 1) C 8 /162. BD*( 1) C 7 - H 10 0.67 10.53 0.075 31. CR ( 1) C 11 / 87. RY*( 1) C 6 0.77 11.42 0.084 31. CR ( 1) C 11 /155. BD*( 1) C 5 - C 6 0.72 10.72 0.079 31. CR ( 1) C 11 /158. BD*( 1) C 6 - C 7 0.74 10.71 0.080 32. CR ( 1) O 12 /119. RY*( 1) C 11 4.89 19.67 0.278 32. CR ( 1) O 12 /159. BD*( 1) C 6 - C 11 0.51 19.35 0.090 33. LP ( 1) O 2 / 37. RY*( 1) C 1 2.15 1.70 0.054 33. LP ( 1) O 2 / 57. RY*( 1) C 3 2.87 1.50 0.059 33. LP ( 1) O 2 / 58. RY*( 2) C 3 0.86 1.77 0.035 33. LP ( 1) O 2 / 60. RY*( 4) C 3 0.88 2.38 0.041 33. LP ( 1) O 2 /146. BD*( 1) C 1 - H 16 1.84 1.00 0.039 33. LP ( 1) O 2 /147. BD*( 1) C 1 - H 17 1.21 0.97 0.031 33. LP ( 1) O 2 /148. BD*( 1) C 1 - H 18 1.21 0.97 0.031 33. LP ( 1) O 2 /150. BD*( 1) C 3 - C 4 7.57 1.10 0.082 33. LP ( 1) O 2 /152. BD*( 1) C 3 - C 8 0.71 1.10 0.025 34. LP ( 2) O 2 / 39. RY*( 3) C 1 1.45 2.29 0.054 34. LP ( 2) O 2 / 59. RY*( 3) C 3 2.44 2.26 0.069 34. LP ( 2) O 2 /147. BD*( 1) C 1 - H 17 5.27 0.74 0.058 34. LP ( 2) O 2 /148. BD*( 1) C 1 - H 18 5.27 0.74 0.058 34. LP ( 2) O 2 /151. BD*( 2) C 3 - C 4 33.18 0.34 0.100 35. LP ( 1) O 12 /119. RY*( 1) C 11 11.89 1.48 0.118 35. LP ( 1) O 12 /159. BD*( 1) C 6 - C 11 1.81 1.15 0.041 35. LP ( 1) O 12 /166. BD*( 1) C 11 - H 13 1.10 1.09 0.031 36. LP ( 2) O 12 /120. RY*( 2) C 11 2.12 2.26 0.064 36. LP ( 2) O 12 /123. RY*( 5) C 11 0.91 1.98 0.039 36. LP ( 2) O 12 /139. RY*( 1) H 13 0.71 0.88 0.023 36. LP ( 2) O 12 /159. BD*( 1) C 6 - C 11 18.67 0.72 0.105 36. LP ( 2) O 12 /166. BD*( 1) C 11 - H 13 21.96 0.66 0.109 151. BD*( 2) C 3 - C 4 / 62. RY*( 6) C 3 1.04 0.64 0.053 151. BD*( 2) C 3 - C 4 / 69. RY*( 3) C 4 0.99 0.79 0.056 151. BD*( 2) C 3 - C 4 / 70. RY*( 4) C 4 0.77 1.76 0.075 151. BD*( 2) C 3 - C 4 /109. RY*( 3) C 8 0.63 1.05 0.052 151. BD*( 2) C 3 - C 4 /156. BD*( 2) C 5 - C 6 242.24 0.01 0.081 151. BD*( 2) C 3 - C 4 /161. BD*( 2) C 7 - C 8 133.36 0.02 0.080 156. BD*( 2) C 5 - C 6 / 69. RY*( 3) C 4 0.68 0.77 0.047 156. BD*( 2) C 5 - C 6 / 80. RY*( 4) C 5 2.79 0.66 0.088 156. BD*( 2) C 5 - C 6 / 90. RY*( 4) C 6 0.98 0.69 0.054 156. BD*( 2) C 5 - C 6 / 91. RY*( 5) C 6 0.54 1.87 0.065 161. BD*( 2) C 7 - C 8 /101. RY*( 5) C 7 1.86 1.01 0.107 161. BD*( 2) C 7 - C 8 /111. RY*( 5) C 8 1.00 1.48 0.095 165. BD*( 2) C 11 - O 12 /124. RY*( 6) C 11 1.31 0.67 0.105 165. BD*( 2) C 11 - O 12 /130. RY*( 2) O 12 0.67 0.99 0.091 165. BD*( 2) C 11 - O 12 /156. BD*( 2) C 5 - C 6 146.41 0.01 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H8O2) 1. BD ( 1) C 1 - O 2 1.99301 -0.82820 152(v),57(v),58(v) 2. BD ( 1) C 1 - H 16 1.99103 -0.53794 149(v),47(v) 3. BD ( 1) C 1 - H 17 1.99554 -0.54158 48(v) 4. BD ( 1) C 1 - H 18 1.99554 -0.54158 48(v) 5. BD ( 1) O 2 - C 3 1.99211 -0.91513 38(v),160(v),153(v),150(g) 107(v),146(v) 6. BD ( 1) C 3 - C 4 1.98099 -0.71493 152(g),153(g),157(v),163(v) 78(v),154(g),107(v),77(v) 108(v) 7. BD ( 2) C 3 - C 4 1.64229 -0.26404 156(v),161(v),80(v),109(v) 151(g),48(v),79(v) 8. BD ( 1) C 3 - C 8 1.97510 -0.70051 150(g),145(v),98(v),160(g) 162(v),154(v),68(v),163(g) 47(v) 9. BD ( 1) C 4 - C 5 1.97607 -0.70313 149(v),159(v),155(g),150(g) 88(v),58(v),154(g),157(g) 10. BD ( 1) C 4 - H 15 1.97915 -0.53698 152(v),155(v),77(v),153(g) 150(g),57(v) 11. BD ( 1) C 5 - C 6 1.97694 -0.69839 158(g),153(g),154(v),162(v) 159(g),164(v),67(v),157(g) 68(v),97(v),121(v) 12. BD ( 2) C 5 - C 6 1.64845 -0.25129 165(v),161(v),151(v),69(v) 156(g),99(v),122(v) 13. BD ( 1) C 5 - H 14 1.98082 -0.53075 158(v),150(v),87(v),67(v) 155(g),153(g) 14. BD ( 1) C 6 - C 7 1.97424 -0.68533 155(g),163(v),160(g),157(v) 108(v),159(g),162(g),166(v) 119(v),78(v) 15. BD ( 1) C 6 - C 11 1.98330 -0.66486 153(v),155(g),160(v),158(g) 77(v),97(v),129(v) 16. BD ( 1) C 7 - C 8 1.97794 -0.70510 149(v),159(v),158(g),152(g) 87(v),57(v),163(g),162(g) 17. BD ( 2) C 7 - C 8 1.70581 -0.25479 151(v),156(v),90(v),62(v) 18. BD ( 1) C 7 - H 10 1.98022 -0.51833 155(v),152(v),87(v),160(g) 107(v),158(g),88(v) 19. BD ( 1) C 8 - H 9 1.97949 -0.52346 150(v),158(v),160(g),149(v) 97(v),152(g) 20. BD ( 1) C 11 - O 12 1.99687 -1.05380 88(v),119(g),155(v),159(g) 21. BD ( 2) C 11 - O 12 1.97984 -0.36513 156(v) 22. BD ( 1) C 11 - H 13 1.98793 -0.52980 158(v),129(v),87(v) 23. CR ( 1) C 1 1.99942 -10.14481 149(v),145(g) 24. CR ( 1) O 2 1.99974 -18.98654 57(v),37(v),150(v),63(v) 25. CR ( 1) C 3 1.99883 -10.13157 108(v),149(g),145(v),68(v) 152(g),154(v),150(g),160(v) 153(v),163(v) 26. CR ( 1) C 4 1.99902 -10.05641 57(v),78(v),149(v),152(v) 155(v),157(v) 27. CR ( 1) C 5 1.99907 -10.06071 87(v),68(v),158(v),159(v) 150(v),154(v),88(v) 28. CR ( 1) C 6 1.99896 -10.04767 98(v),78(v),153(v),160(v) 157(v),162(v) 29. CR ( 1) C 7 1.99906 -10.05258 88(v),108(v),107(v),155(v) 159(v),152(v),163(v),118(v) 30. CR ( 1) C 8 1.99903 -10.05063 58(v),150(v),97(v),158(v) 98(v),162(v),149(v),100(v) 31. CR ( 1) C 11 1.99940 -10.14268 87(v),158(v),155(v) 32. CR ( 1) O 12 1.99982 -18.87832 119(v),159(v) 33. LP ( 1) O 2 1.96362 -0.55323 150(v),57(v),37(v),146(v) 147(v),148(v),60(v),58(v) 152(v) 34. LP ( 2) O 2 1.82436 -0.31964 151(v),147(v),148(v),59(v) 39(v) 35. LP ( 1) O 12 1.98336 -0.68114 119(v),159(v),166(v) 36. LP ( 2) O 12 1.88261 -0.25140 166(v),159(v),120(v),123(v) 139(r) 37. RY*( 1) C 1 0.00229 1.14439 38. RY*( 2) C 1 0.00159 0.72854 39. RY*( 3) C 1 0.00143 1.96584 40. RY*( 4) C 1 0.00039 1.67247 41. RY*( 5) C 1 0.00025 0.60154 42. RY*( 6) C 1 0.00003 1.99150 43. RY*( 7) C 1 0.00000 1.10930 44. RY*( 8) C 1 0.00000 1.91072 45. RY*( 9) C 1 0.00000 4.06019 46. RY*( 10) C 1 0.00000 2.09178 47. RY*( 1) O 2 0.00286 1.13897 48. RY*( 2) O 2 0.00232 1.04173 49. RY*( 3) O 2 0.00061 1.74558 50. RY*( 4) O 2 0.00025 1.98641 51. RY*( 5) O 2 0.00017 2.08002 52. RY*( 6) O 2 0.00009 2.77489 53. RY*( 7) O 2 0.00004 3.19765 54. RY*( 8) O 2 0.00001 2.34919 55. RY*( 9) O 2 0.00001 1.87350 56. RY*( 10) O 2 0.00001 2.21932 57. RY*( 1) C 3 0.00725 0.94897 58. RY*( 2) C 3 0.00439 1.21826 59. RY*( 3) C 3 0.00235 1.94508 60. RY*( 4) C 3 0.00167 1.82766 61. RY*( 5) C 3 0.00078 1.87798 62. RY*( 6) C 3 0.00039 0.66078 63. RY*( 7) C 3 0.00028 1.94168 64. RY*( 8) C 3 0.00016 1.98602 65. RY*( 9) C 3 0.00008 3.76322 66. RY*( 10) C 3 0.00001 2.51008 67. RY*( 1) C 4 0.00375 1.25903 68. RY*( 2) C 4 0.00272 0.82911 69. RY*( 3) C 4 0.00077 0.80275 70. RY*( 4) C 4 0.00045 1.77417 71. RY*( 5) C 4 0.00038 1.16758 72. RY*( 6) C 4 0.00008 2.38050 73. RY*( 7) C 4 0.00004 3.73741 74. RY*( 8) C 4 0.00004 2.21630 75. RY*( 9) C 4 0.00003 1.77007 76. RY*( 10) C 4 0.00001 2.70555 77. RY*( 1) C 5 0.00500 1.28423 78. RY*( 2) C 5 0.00286 0.75244 79. RY*( 3) C 5 0.00082 1.93703 80. RY*( 4) C 5 0.00041 0.68672 81. RY*( 5) C 5 0.00030 1.22865 82. RY*( 6) C 5 0.00008 2.34757 83. RY*( 7) C 5 0.00005 3.22293 84. RY*( 8) C 5 0.00003 2.50293 85. RY*( 9) C 5 0.00001 1.71415 86. RY*( 10) C 5 0.00001 2.85987 87. RY*( 1) C 6 0.00597 1.27892 88. RY*( 2) C 6 0.00471 1.20289 89. RY*( 3) C 6 0.00073 1.17287 90. RY*( 4) C 6 0.00062 0.72400 91. RY*( 5) C 6 0.00060 1.89512 92. RY*( 6) C 6 0.00028 1.89692 93. RY*( 7) C 6 0.00012 2.53788 94. RY*( 8) C 6 0.00011 2.87394 95. RY*( 9) C 6 0.00006 3.05176 96. RY*( 10) C 6 0.00001 2.72189 97. RY*( 1) C 7 0.00561 1.19306 98. RY*( 2) C 7 0.00363 0.83160 99. RY*( 3) C 7 0.00082 1.62582 100. RY*( 4) C 7 0.00027 1.18061 101. RY*( 5) C 7 0.00026 1.04678 102. RY*( 6) C 7 0.00009 2.38090 103. RY*( 7) C 7 0.00005 3.60573 104. RY*( 8) C 7 0.00004 2.24357 105. RY*( 9) C 7 0.00001 1.69235 106. RY*( 10) C 7 0.00001 2.81657 107. RY*( 1) C 8 0.00477 1.20912 108. RY*( 2) C 8 0.00322 0.80098 109. RY*( 3) C 8 0.00061 1.06267 110. RY*( 4) C 8 0.00046 1.13147 111. RY*( 5) C 8 0.00040 1.51934 112. RY*( 6) C 8 0.00011 2.35777 113. RY*( 7) C 8 0.00003 1.77639 114. RY*( 8) C 8 0.00004 3.89582 115. RY*( 9) C 8 0.00002 2.28382 116. RY*( 10) C 8 0.00002 2.51957 117. RY*( 1) H 9 0.00120 0.57017 118. RY*( 1) H 10 0.00209 0.58408 119. RY*( 1) C 11 0.01303 0.79560 120. RY*( 2) C 11 0.00401 2.01265 121. RY*( 3) C 11 0.00207 1.02056 122. RY*( 4) C 11 0.00118 2.08288 123. RY*( 5) C 11 0.00028 1.72393 124. RY*( 6) C 11 0.00012 0.69346 125. RY*( 7) C 11 0.00009 3.50615 126. RY*( 8) C 11 0.00001 2.23774 127. RY*( 9) C 11 0.00001 1.83445 128. RY*( 10) C 11 0.00001 2.36886 129. RY*( 1) O 12 0.00294 1.18757 130. RY*( 2) O 12 0.00048 1.01232 131. RY*( 3) O 12 0.00034 1.69365 132. RY*( 4) O 12 0.00008 2.57865 133. RY*( 5) O 12 0.00003 1.79317 134. RY*( 6) O 12 0.00001 2.31512 135. RY*( 7) O 12 0.00000 1.84866 136. RY*( 8) O 12 0.00000 1.81115 137. RY*( 9) O 12 0.00001 2.58624 138. RY*( 10) O 12 0.00000 1.94452 139. RY*( 1) H 13 0.00344 0.62677 140. RY*( 1) H 14 0.00143 0.56918 141. RY*( 1) H 15 0.00087 0.61404 142. RY*( 1) H 16 0.00050 0.58443 143. RY*( 1) H 17 0.00172 0.63443 144. RY*( 1) H 18 0.00172 0.63443 145. BD*( 1) C 1 - O 2 0.00852 0.27549 146. BD*( 1) C 1 - H 16 0.00742 0.44658 147. BD*( 1) C 1 - H 17 0.01871 0.41902 148. BD*( 1) C 1 - H 18 0.01871 0.41902 149. BD*( 1) O 2 - C 3 0.02845 0.37013 150. BD*( 1) C 3 - C 4 0.02865 0.54610 151. BD*( 2) C 3 - C 4 0.38788 0.01687 156(v),161(v),62(g),69(g) 70(g),109(v) 152. BD*( 1) C 3 - C 8 0.02303 0.54403 153. BD*( 1) C 4 - C 5 0.01310 0.57808 154. BD*( 1) C 4 - H 15 0.01277 0.46113 155. BD*( 1) C 5 - C 6 0.02166 0.57508 156. BD*( 2) C 5 - C 6 0.37852 0.02974 161(v),151(v),165(v),80(g) 90(g),69(v),91(g) 157. BD*( 1) C 5 - H 14 0.01447 0.45914 158. BD*( 1) C 6 - C 7 0.02401 0.56389 159. BD*( 1) C 6 - C 11 0.05895 0.46750 160. BD*( 1) C 7 - C 8 0.01198 0.59958 161. BD*( 2) C 7 - C 8 0.26301 0.03651 156(v),151(v),101(g),111(g) 162. BD*( 1) C 7 - H 10 0.01475 0.48368 163. BD*( 1) C 8 - H 9 0.01227 0.47187 164. BD*( 1) C 11 - O 12 0.00326 0.60539 165. BD*( 2) C 11 - O 12 0.12852 0.01872 156(v),124(g),130(g) 166. BD*( 1) C 11 - H 13 0.06345 0.40772 ------------------------------- Total Lewis 70.33897 ( 97.6930%) Valence non-Lewis 1.54212 ( 2.1418%) Rydberg non-Lewis 0.11891 ( 0.1652%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-31G(d)\C8H8O2\ANZOVINO\09-Jan-2024\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\C8 H8O2 Knoevenagel reactant 1\\0,1\C\O,1,1.421767907\C,2,1.357548158,1,1 18.6953539\C,3,1.402640219,2,124.527274,1,0.,0\C,4,1.393804726,3,119.1 688701,2,180.,0\C,5,1.398535113,4,121.188094,3,0.,0\C,6,1.408221835,5, 119.0289265,4,0.,0\C,3,1.409002605,4,120.0878119,5,0.,0\H,8,1.08545661 5,3,118.2814987,4,180.,0\H,7,1.085747007,6,118.4794259,5,180.,0\C,6,1. 472770497,5,120.2789701,4,180.,0\O,11,1.218133908,6,125.0080009,5,180. ,0\H,11,1.114026492,6,114.4537115,5,0.,0\H,5,1.088291283,6,119.4272874 ,7,180.,0\H,4,1.083655812,5,119.7998079,6,180.,0\H,1,1.091059785,2,105 .7901784,3,180.,0\H,1,1.097347187,2,111.42554,3,-61.22788755,0\H,1,1.0 97347187,2,111.42554,3,61.22788755,0\\Version=ES64L-G16RevC.01\State=1 -A'\HF=-460.0986843\RMSD=3.469e-09\Dipole=-0.6768926,0.,-1.8420096\Qua drupole=0.4699484,-0.6859297,0.2159813,0.,-3.9441602,0.\PG=CS [SG(C8H6 O2),X(H2)]\\@ The archive entry for this job was punched. The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 0 minutes 34.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 34.8 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 11:29:32 2024.