Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379090/Gau-9893.inp" -scrdir="/scratch/webmo-13362/379090/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9894. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -------------------------- C6H14O 3-methyl-3-pentanol -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 C 3 B10 2 A9 1 D8 0 H 11 B11 3 A10 2 D9 0 H 11 B12 3 A11 2 D10 0 H 11 B13 3 A12 2 D11 0 O 3 B14 2 A13 1 D12 0 H 15 B15 3 A14 2 D13 0 H 2 B16 1 A15 3 D14 0 H 2 B17 1 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.53222 B2 1.54242 B3 1.54946 B4 1.53319 B5 1.09541 B6 1.0967 B7 1.09606 B8 1.09863 B9 1.09741 B10 1.5369 B11 1.0969 B12 1.09352 B13 1.09635 B14 1.43991 B15 0.96954 B16 1.09827 B17 1.09757 B18 1.09593 B19 1.09582 B20 1.09391 A1 115.57987 A2 108.77958 A3 115.65511 A4 110.45939 A5 111.15383 A6 112.53702 A7 108.71255 A8 107.4485 A9 111.78155 A10 111.2134 A11 110.67533 A12 111.29264 A13 105.05493 A14 107.6324 A15 110.06476 A16 108.85986 A17 110.33411 A18 112.23951 A19 110.53136 D1 -178.33021 D2 171.65331 D3 -176.82762 D4 -58.18223 D5 63.38792 D6 -64.80721 D7 50.22236 D8 58.06587 D9 -179.90969 D10 -60.37122 D11 60.29145 D12 -60.85103 D13 170.67192 D14 123.10281 D15 -120.42491 D16 173.02008 D17 -67.41825 D18 53.40929 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.532219 3 6 0 1.391235 0.000000 2.198186 4 6 0 1.208033 -0.042747 3.736188 5 6 0 2.489773 -0.248767 4.551883 6 1 0 2.256516 -0.321691 5.619680 7 1 0 2.993442 -1.180966 4.268893 8 1 0 3.201731 0.575765 4.431021 9 1 0 0.714727 0.884554 4.058289 10 1 0 0.514177 -0.862354 3.962267 11 6 0 2.231572 1.211179 1.763519 12 1 0 3.219017 1.201097 2.241059 13 1 0 2.387761 1.204325 0.681231 14 1 0 1.743022 2.153648 2.037482 15 8 0 2.021016 -1.214394 1.748773 16 1 0 2.950312 -1.182296 2.023343 17 1 0 -0.563406 0.864171 1.909015 18 1 0 -0.525976 -0.895612 1.887012 19 1 0 -1.020014 -0.124879 -0.380827 20 1 0 0.389494 0.936540 -0.414746 21 1 0 0.610654 -0.822525 -0.383656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532219 0.000000 3 C 2.601453 1.542416 0.000000 4 C 3.926865 2.513693 1.549464 0.000000 5 C 5.194275 3.921636 2.609322 1.533186 0.000000 6 H 6.064334 4.680031 3.543842 2.173630 1.095407 7 H 5.345916 4.224306 2.872207 2.183346 1.096704 8 H 5.496957 4.357252 2.931715 2.200041 1.096059 9 H 4.214615 2.770253 2.167967 1.098629 2.163063 10 H 4.087492 2.629290 2.150550 1.097408 2.151073 11 C 3.091419 2.549582 1.536899 2.551741 3.158019 12 H 4.102079 3.508156 2.187523 2.797608 2.823794 13 H 2.759688 2.806418 2.178214 3.504241 4.135678 14 H 3.439136 2.816313 2.188100 2.827713 3.556888 15 O 2.935552 2.367732 1.439913 2.446123 3.001599 16 H 3.767769 3.216110 1.964463 2.695912 2.734426 17 H 2.169921 1.098268 2.156626 2.701677 4.188710 18 H 2.153970 1.097566 2.138843 2.674626 4.076112 19 H 1.095925 2.171582 3.532849 4.681960 6.055211 20 H 1.095822 2.195332 2.950933 4.342725 5.521189 21 H 1.093910 2.172561 2.819887 4.235331 5.312234 6 7 8 9 10 6 H 0.000000 7 H 1.762396 0.000000 8 H 1.764021 1.776449 0.000000 9 H 2.504013 3.082737 2.533667 0.000000 10 H 2.464768 2.518390 3.083969 1.761001 0.000000 11 C 4.149734 3.546788 2.908699 2.770104 3.476130 12 H 3.828887 3.136434 2.277559 3.110305 3.812682 13 H 5.170515 4.350607 3.888259 3.782303 4.306585 14 H 4.384418 4.202665 3.216610 2.598394 3.783004 15 O 3.979485 2.701432 3.434125 3.383170 2.700750 16 H 3.762397 2.245964 2.991806 3.662064 3.129943 17 H 4.809082 4.733157 4.540920 2.500684 2.891006 18 H 4.690891 4.259236 4.746866 3.069655 2.321574 19 H 6.839625 6.232419 6.439559 4.871759 4.664770 20 H 6.440746 5.762017 5.614294 4.485145 4.733899 21 H 6.244977 5.239501 5.643581 4.759814 4.347176 11 12 13 14 15 11 C 0.000000 12 H 1.096902 0.000000 13 H 1.093521 1.767501 0.000000 14 H 1.096351 1.768434 1.776604 0.000000 15 O 2.434740 2.740830 2.669148 3.391806 0.000000 16 H 2.512532 2.408353 2.795297 3.547714 0.969540 17 H 2.820193 3.811889 3.214428 2.645537 3.320445 18 H 3.472448 4.306566 3.788602 3.803812 2.570584 19 H 4.117777 5.157701 3.808895 4.321374 3.869122 20 H 2.865923 3.889665 2.294765 3.053983 3.459653 21 H 3.372490 4.217550 2.898312 4.000222 2.586491 16 17 18 19 20 16 H 0.000000 17 H 4.067839 0.000000 18 H 3.490752 1.760319 0.000000 19 H 4.760425 2.535762 2.445649 0.000000 20 H 4.122078 2.512592 3.081064 1.764786 0.000000 21 H 3.375956 3.078912 2.540315 1.773639 1.773186 21 21 H 0.000000 Stoichiometry C6H14O Framework group C1[X(C6H14O)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.597681 -0.154708 0.020307 2 6 0 1.256799 -0.761908 -0.405178 3 6 0 0.004133 0.045881 -0.008501 4 6 0 -1.255663 -0.726090 -0.475207 5 6 0 -2.596578 -0.164902 0.012312 6 1 0 -3.422241 -0.804171 -0.318646 7 1 0 -2.636409 -0.130451 1.107751 8 1 0 -2.793829 0.843332 -0.369658 9 1 0 -1.255285 -0.770505 -1.572938 10 1 0 -1.158968 -1.759616 -0.119147 11 6 0 0.038341 1.470517 -0.584087 12 1 0 -0.855494 2.036891 -0.295169 13 1 0 0.909944 2.016307 -0.212319 14 1 0 0.079288 1.456420 -1.679582 15 8 0 0.035607 0.102459 1.429956 16 1 0 -0.650571 0.725545 1.714442 17 1 0 1.240019 -0.913534 -1.492800 18 1 0 1.156354 -1.755088 0.051062 19 1 0 3.416051 -0.851917 -0.192348 20 1 0 2.818281 0.777540 -0.511741 21 1 0 2.599724 0.056837 1.093565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3392395 1.5994116 1.5681675 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 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 **** 7 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 **** 8 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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 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 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2943708314 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 133 RedAO= T EigKep= 3.00D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -312.294966436 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0098 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13430 -10.23472 -10.17721 -10.17679 -10.17363 Alpha occ. eigenvalues -- -10.17339 -10.16408 -1.00829 -0.79416 -0.74829 Alpha occ. eigenvalues -- -0.70871 -0.65680 -0.59734 -0.55352 -0.48741 Alpha occ. eigenvalues -- -0.46195 -0.44112 -0.42602 -0.41275 -0.39723 Alpha occ. eigenvalues -- -0.38922 -0.37532 -0.35808 -0.34442 -0.33603 Alpha occ. eigenvalues -- -0.33239 -0.32609 -0.30197 -0.25786 Alpha virt. eigenvalues -- 0.06516 0.10964 0.11894 0.13044 0.13331 Alpha virt. eigenvalues -- 0.15021 0.15995 0.16771 0.17647 0.18216 Alpha virt. eigenvalues -- 0.18768 0.21218 0.21364 0.23074 0.23422 Alpha virt. eigenvalues -- 0.24285 0.25580 0.26541 0.28215 0.29289 Alpha virt. eigenvalues -- 0.49038 0.50751 0.54277 0.55021 0.55830 Alpha virt. eigenvalues -- 0.58176 0.58592 0.60895 0.62306 0.65003 Alpha virt. eigenvalues -- 0.67758 0.69327 0.74387 0.78761 0.79438 Alpha virt. eigenvalues -- 0.81844 0.83631 0.84126 0.86489 0.88209 Alpha virt. eigenvalues -- 0.90108 0.90717 0.91475 0.92676 0.92832 Alpha virt. eigenvalues -- 0.94542 0.96000 0.97187 0.98453 0.99294 Alpha virt. eigenvalues -- 1.01599 1.02175 1.03468 1.06234 1.12517 Alpha virt. eigenvalues -- 1.22804 1.24665 1.35321 1.38357 1.40008 Alpha virt. eigenvalues -- 1.46533 1.57440 1.61123 1.64742 1.68581 Alpha virt. eigenvalues -- 1.72162 1.72317 1.79721 1.84702 1.88737 Alpha virt. eigenvalues -- 1.89571 1.92827 1.94430 1.96994 1.98794 Alpha virt. eigenvalues -- 1.99616 2.00793 2.10016 2.12882 2.18579 Alpha virt. eigenvalues -- 2.22046 2.25799 2.27127 2.29664 2.31653 Alpha virt. eigenvalues -- 2.32258 2.34985 2.38578 2.43905 2.45814 Alpha virt. eigenvalues -- 2.49538 2.59824 2.62949 2.73289 2.76101 Alpha virt. eigenvalues -- 2.80870 2.95293 3.80913 4.13806 4.21802 Alpha virt. eigenvalues -- 4.29049 4.43967 4.45320 4.66522 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13430 -10.23472 -10.17721 -10.17679 -10.17363 1 1 C 1S -0.00001 -0.00008 -0.00008 -0.00011 0.01091 2 2S -0.00006 -0.00018 -0.00008 -0.00014 0.00023 3 2PX -0.00006 0.00018 0.00002 0.00001 0.00004 4 2PY 0.00000 -0.00006 0.00000 -0.00001 0.00007 5 2PZ 0.00000 0.00001 0.00000 -0.00001 0.00003 6 3S 0.00053 0.00016 0.00054 0.00085 0.00500 7 3PX 0.00008 -0.00017 -0.00025 -0.00047 -0.00206 8 3PY 0.00001 0.00047 -0.00010 0.00005 -0.00079 9 3PZ 0.00026 -0.00009 -0.00004 0.00001 -0.00046 10 4XX 0.00000 -0.00008 -0.00001 0.00001 -0.00042 11 4YY 0.00001 -0.00007 -0.00002 -0.00006 -0.00031 12 4ZZ -0.00002 -0.00009 -0.00003 -0.00004 -0.00023 13 4XY -0.00002 -0.00003 0.00001 0.00001 -0.00015 14 4XZ -0.00003 -0.00002 0.00000 0.00000 -0.00012 15 4YZ -0.00002 0.00006 0.00001 -0.00001 -0.00008 16 2 C 1S 0.00002 0.00154 -0.00054 -0.00071 0.99283 17 2S 0.00015 -0.00031 -0.00026 -0.00009 0.05034 18 2PX -0.00003 -0.00010 0.00004 0.00009 -0.00005 19 2PY 0.00004 0.00003 0.00003 0.00003 0.00009 20 2PZ 0.00009 -0.00003 0.00003 0.00001 0.00002 21 3S 0.00013 0.00625 0.00132 -0.00047 -0.02003 22 3PX 0.00002 -0.00230 -0.00102 -0.00013 0.00019 23 3PY -0.00003 0.00145 0.00005 -0.00055 -0.00110 24 3PZ -0.00045 0.00128 -0.00011 -0.00038 -0.00073 25 4XX 0.00002 -0.00026 0.00000 -0.00002 -0.00897 26 4YY 0.00002 -0.00019 -0.00005 -0.00002 -0.00888 27 4ZZ -0.00004 -0.00013 -0.00006 -0.00004 -0.00879 28 4XY 0.00003 0.00010 -0.00005 0.00002 0.00003 29 4XZ 0.00003 0.00004 -0.00002 0.00003 0.00000 30 4YZ -0.00002 -0.00003 0.00001 0.00000 -0.00006 31 3 C 1S -0.00001 0.99344 -0.00045 -0.00172 -0.00174 32 2S 0.00009 0.05015 -0.00023 -0.00024 -0.00023 33 2PX 0.00005 0.00001 0.00020 -0.00003 -0.00001 34 2PY -0.00002 0.00008 -0.00006 0.00007 0.00003 35 2PZ 0.00032 0.00053 -0.00002 -0.00003 -0.00003 36 3S -0.00108 -0.02627 0.00136 0.00400 0.00402 37 3PX -0.00045 -0.00028 -0.00168 -0.00143 0.00164 38 3PY 0.00006 0.00023 0.00038 -0.00175 -0.00136 39 3PZ -0.00098 -0.00041 0.00029 -0.00043 -0.00052 40 4XX 0.00006 -0.00830 -0.00016 -0.00017 -0.00021 41 4YY 0.00005 -0.00828 -0.00013 -0.00020 -0.00019 42 4ZZ 0.00031 -0.00820 -0.00009 -0.00015 -0.00019 43 4XY 0.00000 -0.00001 0.00003 -0.00012 0.00013 44 4XZ 0.00002 0.00000 0.00000 -0.00005 0.00003 45 4YZ 0.00000 0.00000 0.00000 -0.00005 -0.00004 46 4 C 1S 0.00003 0.00154 0.25879 0.95875 0.00075 47 2S 0.00018 -0.00033 0.01295 0.04866 -0.00009 48 2PX 0.00002 0.00010 0.00013 -0.00011 -0.00009 49 2PY 0.00001 0.00004 -0.00010 0.00010 0.00004 50 2PZ 0.00005 -0.00007 -0.00009 0.00002 0.00002 51 3S -0.00060 0.00606 -0.00145 -0.02049 -0.00006 52 3PX -0.00009 0.00220 -0.00219 0.00050 0.00046 53 3PY -0.00026 0.00115 0.00043 -0.00119 -0.00056 54 3PZ -0.00026 0.00152 0.00046 -0.00095 -0.00040 55 4XX 0.00003 -0.00027 -0.00266 -0.00860 -0.00002 56 4YY 0.00002 -0.00020 -0.00249 -0.00852 -0.00005 57 4ZZ -0.00001 -0.00015 -0.00243 -0.00848 -0.00008 58 4XY -0.00003 -0.00010 0.00006 -0.00005 -0.00002 59 4XZ -0.00002 -0.00004 0.00006 -0.00004 0.00000 60 4YZ -0.00003 -0.00004 -0.00009 -0.00005 0.00000 61 5 C 1S -0.00001 -0.00010 0.95857 -0.25898 0.00026 62 2S -0.00005 -0.00018 0.04820 -0.01334 -0.00014 63 2PX 0.00001 -0.00019 0.00000 -0.00006 -0.00001 64 2PY -0.00003 -0.00005 0.00006 0.00005 -0.00001 65 2PZ 0.00001 -0.00002 0.00004 0.00003 0.00000 66 3S 0.00028 0.00019 -0.01549 0.00950 0.00103 67 3PX 0.00019 0.00019 -0.00041 0.00230 0.00048 68 3PY 0.00013 0.00048 0.00002 -0.00075 0.00004 69 3PZ -0.00002 0.00004 0.00003 -0.00065 -0.00006 70 4XX 0.00002 -0.00010 -0.00896 0.00208 -0.00001 71 4YY 0.00000 -0.00008 -0.00881 0.00218 -0.00006 72 4ZZ -0.00001 -0.00008 -0.00881 0.00223 -0.00006 73 4XY 0.00000 0.00004 0.00009 0.00012 0.00000 74 4XZ 0.00002 0.00001 0.00008 0.00011 -0.00001 75 4YZ -0.00002 0.00006 -0.00004 -0.00008 -0.00001 76 6 H 1S 0.00000 -0.00001 -0.00008 -0.00014 -0.00003 77 2S 0.00006 0.00049 0.00248 -0.00077 0.00007 78 7 H 1S -0.00001 -0.00003 -0.00008 -0.00020 -0.00004 79 2S 0.00007 -0.00016 0.00274 -0.00076 -0.00008 80 8 H 1S -0.00004 -0.00002 -0.00009 -0.00018 -0.00005 81 2S -0.00008 -0.00044 0.00276 -0.00077 -0.00011 82 9 H 1S 0.00002 -0.00013 -0.00011 0.00011 -0.00001 83 2S -0.00014 0.00018 0.00087 0.00274 -0.00041 84 10 H 1S 0.00006 -0.00026 -0.00009 0.00012 -0.00002 85 2S 0.00000 -0.00032 0.00080 0.00276 -0.00042 86 11 C 1S 0.00001 0.00158 -0.00060 -0.00132 -0.01875 87 2S 0.00011 -0.00033 -0.00006 -0.00043 -0.00129 88 2PX 0.00000 0.00000 0.00009 0.00010 -0.00011 89 2PY -0.00001 -0.00007 0.00006 0.00010 0.00012 90 2PZ 0.00001 -0.00001 -0.00003 0.00006 0.00004 91 3S -0.00023 0.00611 -0.00012 0.00151 0.00154 92 3PX 0.00013 -0.00002 -0.00002 -0.00061 0.00060 93 3PY 0.00006 -0.00247 0.00007 -0.00060 -0.00046 94 3PZ 0.00002 0.00148 -0.00018 -0.00023 -0.00020 95 4XX 0.00004 -0.00011 -0.00004 -0.00007 0.00008 96 4YY -0.00002 -0.00034 -0.00001 -0.00005 0.00010 97 4ZZ -0.00005 -0.00013 -0.00007 -0.00010 0.00004 98 4XY -0.00002 -0.00002 -0.00005 0.00005 -0.00004 99 4XZ 0.00000 0.00001 0.00003 0.00001 -0.00002 100 4YZ 0.00002 0.00008 0.00002 -0.00002 -0.00001 101 12 H 1S -0.00002 -0.00025 -0.00001 -0.00009 0.00000 102 2S 0.00020 -0.00014 -0.00015 -0.00034 0.00032 103 13 H 1S 0.00003 -0.00026 0.00002 0.00000 -0.00005 104 2S -0.00005 -0.00014 0.00010 0.00040 -0.00052 105 14 H 1S 0.00003 -0.00018 0.00002 -0.00012 -0.00012 106 2S -0.00002 0.00011 -0.00016 -0.00039 -0.00038 107 15 O 1S 0.99277 -0.00021 0.00001 -0.00006 -0.00003 108 2S 0.02597 -0.00072 0.00003 -0.00029 -0.00019 109 2PX -0.00070 0.00000 0.00002 0.00006 -0.00007 110 2PY 0.00057 0.00001 0.00000 0.00002 0.00007 111 2PZ -0.00043 0.00015 0.00002 0.00006 0.00008 112 3S 0.01155 0.00581 -0.00039 0.00085 0.00034 113 3PX 0.00021 -0.00006 0.00011 -0.00026 0.00036 114 3PY -0.00013 -0.00006 -0.00002 0.00008 -0.00029 115 3PZ -0.00044 -0.00162 0.00016 -0.00012 -0.00034 116 4XX -0.00802 -0.00036 0.00002 -0.00014 -0.00007 117 4YY -0.00803 -0.00035 -0.00001 -0.00025 -0.00018 118 4ZZ -0.00808 -0.00097 0.00000 -0.00017 -0.00003 119 4XY 0.00003 0.00000 0.00002 0.00007 -0.00009 120 4XZ -0.00002 -0.00001 -0.00003 0.00006 -0.00008 121 4YZ 0.00001 -0.00003 0.00003 0.00003 0.00006 122 16 H 1S 0.00045 -0.00009 -0.00002 -0.00008 0.00012 123 2S -0.00118 0.00021 -0.00009 -0.00024 0.00024 124 17 H 1S -0.00003 -0.00014 -0.00010 -0.00001 0.00007 125 2S -0.00033 0.00008 -0.00015 -0.00031 0.00282 126 18 H 1S 0.00009 -0.00024 -0.00005 0.00002 0.00011 127 2S 0.00000 -0.00017 -0.00019 -0.00042 0.00290 128 19 H 1S -0.00004 -0.00001 -0.00003 -0.00001 -0.00016 129 2S -0.00006 0.00047 0.00007 0.00009 -0.00010 130 20 H 1S -0.00004 0.00000 -0.00001 -0.00004 -0.00020 131 2S 0.00004 -0.00050 -0.00002 -0.00009 0.00003 132 21 H 1S 0.00010 -0.00005 -0.00002 -0.00006 -0.00019 133 2S -0.00057 -0.00003 -0.00002 -0.00005 -0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17339 -10.16408 -1.00829 -0.79416 -0.74829 1 1 C 1S 0.00006 0.99288 -0.00510 -0.05435 0.09845 2 2S 0.00002 0.05004 0.00815 0.10199 -0.18701 3 2PX 0.00006 -0.00004 -0.00551 -0.03232 0.03477 4 2PY -0.00001 0.00002 -0.00083 -0.00981 0.01469 5 2PZ 0.00004 -0.00005 0.00077 -0.01012 0.01125 6 3S -0.00013 -0.01756 0.00426 0.08471 -0.15706 7 3PX 0.00018 0.00114 -0.00345 -0.00477 0.00348 8 3PY -0.00005 0.00024 0.00325 -0.00276 0.00135 9 3PZ 0.00000 0.00026 -0.00283 0.00009 0.00039 10 4XX -0.00006 -0.00919 0.00091 0.00323 -0.00238 11 4YY 0.00001 -0.00908 -0.00044 -0.00032 0.00029 12 4ZZ -0.00005 -0.00908 -0.00026 -0.00087 0.00079 13 4XY 0.00003 -0.00006 0.00015 0.00183 -0.00157 14 4XZ -0.00001 -0.00004 -0.00013 0.00155 -0.00099 15 4YZ -0.00001 -0.00002 0.00014 0.00044 -0.00051 16 2 C 1S 0.01860 -0.01116 -0.01754 -0.09577 0.09974 17 2S 0.00061 -0.00076 0.03110 0.18274 -0.19073 18 2PX 0.00002 -0.00016 -0.01642 -0.02294 -0.03696 19 2PY -0.00015 -0.00012 0.01116 0.02372 -0.01797 20 2PZ 0.00004 -0.00009 0.01223 0.00404 -0.01190 21 3S 0.00100 0.00429 0.02514 0.13715 -0.16136 22 3PX -0.00024 0.00228 -0.00375 -0.00494 -0.01059 23 3PY 0.00080 0.00086 0.00150 0.00071 -0.00146 24 3PZ -0.00028 0.00059 0.01071 -0.00808 0.00176 25 4XX -0.00024 -0.00024 0.00212 0.00225 0.00003 26 4YY -0.00023 -0.00010 0.00065 -0.00063 0.00082 27 4ZZ -0.00030 -0.00004 0.00041 -0.00194 0.00061 28 4XY -0.00003 -0.00008 -0.00242 -0.00168 -0.00278 29 4XZ -0.00001 -0.00006 -0.00265 0.00026 -0.00179 30 4YZ -0.00001 -0.00007 0.00157 -0.00009 -0.00022 31 3 C 1S -0.00182 0.00002 -0.07681 -0.10264 0.01130 32 2S -0.00008 -0.00015 0.14804 0.19819 -0.02330 33 2PX 0.00000 -0.00019 -0.00153 0.00308 -0.09801 34 2PY -0.00008 -0.00006 0.00779 -0.01789 -0.00182 35 2PZ -0.00003 -0.00002 0.09665 -0.07749 -0.00073 36 3S 0.00241 0.00014 0.04948 0.16443 -0.01593 37 3PX 0.00010 0.00122 -0.01204 -0.00196 -0.02179 38 3PY 0.00206 0.00065 0.00069 -0.00316 0.00282 39 3PZ -0.00027 0.00069 -0.01878 -0.01384 0.00141 40 4XX -0.00015 -0.00009 -0.00772 0.00373 0.00083 41 4YY -0.00031 -0.00007 -0.00778 0.00177 -0.00028 42 4ZZ -0.00014 -0.00003 0.01691 -0.01357 0.00041 43 4XY 0.00000 -0.00006 -0.00026 -0.00015 0.00747 44 4XZ 0.00001 -0.00002 -0.00072 0.00122 0.00322 45 4YZ 0.00008 0.00001 0.00248 -0.00127 0.00065 46 4 C 1S 0.00129 0.00004 -0.01729 -0.10015 -0.09954 47 2S -0.00029 -0.00019 0.03335 0.19102 0.19005 48 2PX -0.00002 -0.00002 0.01515 0.01805 -0.05714 49 2PY -0.00017 0.00002 0.01057 0.02234 0.01397 50 2PZ 0.00004 0.00003 0.01288 0.00611 0.01317 51 3S 0.00153 0.00135 0.00662 0.14166 0.16264 52 3PX 0.00015 0.00096 -0.00069 0.00296 -0.01303 53 3PY 0.00096 0.00020 -0.00577 0.00129 -0.00001 54 3PZ -0.00018 -0.00004 0.00590 -0.00741 -0.00082 55 4XX -0.00009 0.00000 0.00223 0.00253 0.00015 56 4YY -0.00009 -0.00004 0.00056 -0.00063 -0.00119 57 4ZZ -0.00014 -0.00005 0.00070 -0.00176 -0.00050 58 4XY 0.00004 0.00005 0.00201 0.00131 -0.00401 59 4XZ 0.00001 0.00003 0.00242 -0.00017 -0.00310 60 4YZ -0.00001 0.00001 0.00129 -0.00001 0.00011 61 5 C 1S 0.00025 0.00003 -0.00598 -0.06167 -0.11760 62 2S 0.00006 -0.00004 0.00941 0.11600 0.22334 63 2PX -0.00004 -0.00001 0.00620 0.03317 0.03191 64 2PY -0.00001 0.00000 -0.00107 -0.00964 -0.01427 65 2PZ 0.00004 0.00000 0.00095 -0.01191 -0.01120 66 3S -0.00040 0.00032 0.00798 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-0.07293 0.01088 87 2S 0.05019 0.00003 0.03240 0.13856 -0.02040 88 2PX -0.00006 -0.00007 -0.00090 -0.00126 -0.01979 89 2PY -0.00001 0.00005 -0.01810 -0.04034 0.00441 90 2PZ -0.00002 -0.00005 0.01492 0.00452 -0.00154 91 3S -0.01703 -0.00030 0.01894 0.10565 -0.02089 92 3PX 0.00009 -0.00009 0.00203 -0.00009 -0.00731 93 3PY 0.00070 0.00003 -0.00085 -0.00477 0.00081 94 3PZ -0.00032 -0.00015 0.01186 -0.00567 -0.00121 95 4XX -0.00911 -0.00003 -0.00050 -0.00071 0.00025 96 4YY -0.00920 -0.00001 0.00275 0.00373 -0.00039 97 4ZZ -0.00911 -0.00006 0.00089 -0.00111 -0.00004 98 4XY 0.00000 0.00006 -0.00006 0.00006 0.00142 99 4XZ 0.00000 -0.00001 -0.00010 -0.00001 -0.00087 100 4YZ 0.00006 0.00002 -0.00323 -0.00098 0.00026 101 12 H 1S -0.00006 0.00002 0.00704 0.03865 0.00156 102 2S 0.00287 0.00004 0.00345 0.00744 0.00387 103 13 H 1S -0.00005 -0.00001 0.00729 0.03790 -0.01330 104 2S 0.00278 0.00006 -0.00112 0.00690 -0.00452 105 14 H 1S -0.00004 0.00005 0.00556 0.04279 -0.00665 106 2S 0.00275 -0.00012 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118 4ZZ 0.00098 -0.01615 0.00007 0.00165 -0.00005 119 4XY -0.00262 0.00375 -0.00870 0.01970 -0.02361 120 4XZ 0.00139 0.00382 -0.00816 -0.01328 -0.00287 121 4YZ -0.00153 -0.00379 0.00808 -0.00341 -0.01460 122 16 H 1S 0.01108 -0.03137 0.07606 -0.23036 0.20642 123 2S -0.00170 0.01778 -0.04090 -0.12113 0.12489 124 17 H 1S 0.00718 -0.00862 0.01614 0.01012 -0.00924 125 2S 0.01293 -0.01620 0.03074 0.03422 -0.02923 126 18 H 1S -0.00009 0.00504 -0.00901 -0.00413 0.00923 127 2S -0.00780 -0.00096 0.00259 -0.01196 -0.03589 128 19 H 1S -0.00249 -0.00109 0.00249 0.00651 0.00402 129 2S -0.00412 -0.00190 0.00423 0.01893 0.01738 130 20 H 1S -0.00024 -0.00055 0.00236 0.00340 -0.00092 131 2S 0.00227 0.00003 0.00130 0.00132 -0.00609 132 21 H 1S 0.00429 0.00196 -0.00612 -0.01351 -0.00561 133 2S 0.00407 -0.01088 0.01780 0.05386 0.00005 111 112 113 114 115 111 2PZ 0.57412 112 3S 0.13337 0.78659 113 3PX 0.04212 0.12944 0.33051 114 3PY -0.05499 -0.11255 0.12316 0.36013 115 3PZ 0.34974 0.09084 0.04144 -0.05607 0.21930 116 4XX 0.00394 -0.01225 -0.02565 -0.00563 0.00084 117 4YY 0.00360 -0.01119 0.00580 0.02301 0.00071 118 4ZZ -0.02404 -0.00402 0.00020 0.00115 -0.01380 119 4XY -0.00107 -0.00103 0.01096 -0.01424 0.00171 120 4XZ -0.01940 -0.01328 -0.00944 -0.00193 -0.01202 121 4YZ 0.01638 0.01265 -0.00263 -0.01056 0.01043 122 16 H 1S 0.08200 0.00431 -0.13124 0.11687 0.02580 123 2S 0.06054 -0.09768 -0.06901 0.07293 0.02355 124 17 H 1S -0.02727 0.05723 0.00658 -0.00613 -0.02627 125 2S -0.03752 0.08609 0.02130 -0.01816 -0.03109 126 18 H 1S 0.01098 -0.02919 -0.00194 0.00686 0.01280 127 2S 0.02572 -0.00111 -0.01002 -0.02677 0.02358 128 19 H 1S 0.00154 0.00376 0.00342 0.00378 -0.00015 129 2S 0.00229 0.00413 0.01200 0.01323 0.00012 130 20 H 1S 0.00116 -0.00207 0.00325 0.00104 0.00343 131 2S 0.00216 -0.00243 0.00124 -0.00270 0.00458 132 21 H 1S -0.00671 0.00095 -0.00901 -0.00611 -0.00792 133 2S 0.01759 0.04929 0.03805 0.00208 0.00889 116 117 118 119 120 116 4XX 0.00237 117 4YY 0.00009 0.00181 118 4ZZ 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0.00013 0.00198 0.00004 132 21 H 1S 0.00000 0.00000 0.00000 0.00007 0.00000 133 2S 0.00000 -0.00005 0.00003 0.00103 0.00000 106 107 108 109 110 106 2S 0.15263 107 15 O 1S 0.00000 2.07564 108 2S 0.00002 -0.04114 0.49790 109 2PX 0.00000 0.00000 0.00000 0.70947 110 2PY 0.00010 0.00000 0.00000 0.00000 0.73486 111 2PZ 0.00018 0.00000 0.00000 0.00000 0.00000 112 3S 0.00018 -0.04182 0.45078 0.00000 0.00000 113 3PX 0.00001 0.00000 0.00000 0.24056 0.00000 114 3PY 0.00111 0.00000 0.00000 0.00000 0.25571 115 3PZ 0.00199 0.00000 0.00000 0.00000 0.00000 116 4XX 0.00000 -0.00047 -0.00216 0.00000 0.00000 117 4YY 0.00001 -0.00046 -0.00269 0.00000 0.00000 118 4ZZ 0.00001 -0.00054 0.00004 0.00000 0.00000 119 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YZ 0.00001 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00002 -0.00104 0.01831 0.04574 0.03722 123 2S -0.00005 0.00121 -0.01538 0.01268 0.01187 124 17 H 1S 0.00018 0.00000 0.00000 0.00000 0.00000 125 2S 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0.02263 0.00334 124 17 H 1S 0.00000 0.00002 0.00000 0.00000 0.00004 125 2S 0.00011 0.00154 0.00034 0.00024 0.00119 126 18 H 1S 0.00000 -0.00024 -0.00003 -0.00015 -0.00021 127 2S -0.00031 -0.00010 -0.00072 0.00321 -0.00210 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 0.00002 0.00013 -0.00004 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 -0.00003 0.00003 -0.00002 -0.00008 132 21 H 1S 0.00000 0.00001 -0.00025 0.00000 0.00003 133 2S -0.00005 0.00420 0.00611 -0.00001 -0.00019 116 117 118 119 120 116 4XX 0.00237 117 4YY 0.00003 0.00181 118 4ZZ -0.00007 -0.00004 0.00147 119 4XY 0.00000 0.00000 0.00000 0.00185 120 4XZ 0.00000 0.00000 0.00000 0.00000 0.00123 121 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 16 H 1S 0.00511 0.00325 -0.00094 0.00564 0.00020 123 2S 0.00362 0.00299 -0.00123 0.00050 0.00003 124 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 125 2S -0.00002 -0.00001 -0.00001 0.00000 -0.00001 126 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00003 0.00000 -0.00005 0.00000 0.00000 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 129 2S 0.00000 0.00000 0.00000 0.00000 0.00000 130 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 131 2S 0.00000 0.00000 0.00000 0.00000 0.00000 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 133 2S -0.00017 -0.00003 -0.00005 0.00000 0.00000 121 122 123 124 125 121 4YZ 0.00107 122 16 H 1S 0.00014 0.19960 123 2S 0.00001 0.06602 0.06950 124 17 H 1S 0.00000 0.00000 -0.00001 0.21549 125 2S -0.00001 -0.00001 -0.00030 0.11710 0.16765 126 18 H 1S 0.00000 0.00000 0.00001 -0.00047 -0.00774 127 2S -0.00001 -0.00001 -0.00023 -0.00686 -0.02003 128 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00034 129 2S 0.00000 0.00000 0.00001 -0.00031 -0.00141 130 20 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00065 131 2S 0.00000 0.00000 -0.00003 -0.00068 -0.00352 132 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00037 133 2S 0.00000 -0.00005 -0.00051 0.00040 0.00435 126 127 128 129 130 126 18 H 1S 0.21531 127 2S 0.11203 0.15709 128 19 H 1S -0.00001 -0.00073 0.21233 129 2S -0.00062 -0.00305 0.11131 0.14910 130 20 H 1S 0.00000 0.00036 -0.00044 -0.00658 0.21302 131 2S 0.00042 0.00426 -0.00671 -0.01878 0.11077 132 21 H 1S -0.00001 -0.00040 -0.00042 -0.00658 -0.00043 133 2S -0.00048 -0.00208 -0.00584 -0.01670 -0.00604 131 132 133 131 2S 0.14898 132 21 H 1S -0.00679 0.21000 133 2S -0.01773 0.10036 0.13189 Gross orbital populations: 1 1 1 C 1S 1.99188 2 2S 0.67644 3 2PX 0.69350 4 2PY 0.70925 5 2PZ 0.72255 6 3S 0.63398 7 3PX 0.30180 8 3PY 0.33462 9 3PZ 0.36274 10 4XX -0.00073 11 4YY 0.00311 12 4ZZ 0.00686 13 4XY 0.00936 14 4XZ 0.00330 15 4YZ 0.00578 16 2 C 1S 1.99215 17 2S 0.68284 18 2PX 0.68832 19 2PY 0.70325 20 2PZ 0.71424 21 3S 0.59292 22 3PX 0.24173 23 3PY 0.31296 24 3PZ 0.29595 25 4XX -0.00238 26 4YY 0.00324 27 4ZZ 0.00777 28 4XY 0.00778 29 4XZ 0.00410 30 4YZ 0.00512 31 3 C 1S 1.99267 32 2S 0.69499 33 2PX 0.72151 34 2PY 0.71302 35 2PZ 0.55642 36 3S 0.47022 37 3PX 0.21194 38 3PY 0.17354 39 3PZ 0.11196 40 4XX -0.00212 41 4YY -0.00236 42 4ZZ 0.00642 43 4XY 0.01138 44 4XZ 0.01260 45 4YZ 0.01432 46 4 C 1S 1.99216 47 2S 0.68241 48 2PX 0.68729 49 2PY 0.70493 50 2PZ 0.71127 51 3S 0.59216 52 3PX 0.24191 53 3PY 0.31063 54 3PZ 0.29894 55 4XX -0.00244 56 4YY 0.00506 57 4ZZ 0.00784 58 4XY 0.00717 59 4XZ 0.00454 60 4YZ 0.00337 61 5 C 1S 1.99189 62 2S 0.67553 63 2PX 0.70000 64 2PY 0.71174 65 2PZ 0.71102 66 3S 0.64100 67 3PX 0.31643 68 3PY 0.34720 69 3PZ 0.34708 70 4XX -0.00022 71 4YY 0.00498 72 4ZZ 0.00702 73 4XY 0.00829 74 4XZ 0.00401 75 4YZ 0.00343 76 6 H 1S 0.52568 77 2S 0.32400 78 7 H 1S 0.52754 79 2S 0.33337 80 8 H 1S 0.52796 81 2S 0.32734 82 9 H 1S 0.53145 83 2S 0.34278 84 10 H 1S 0.53120 85 2S 0.33021 86 11 C 1S 1.99193 87 2S 0.67759 88 2PX 0.71658 89 2PY 0.70051 90 2PZ 0.71354 91 3S 0.64407 92 3PX 0.35593 93 3PY 0.30233 94 3PZ 0.34869 95 4XX 0.00513 96 4YY -0.00246 97 4ZZ 0.00707 98 4XY 0.01087 99 4XZ 0.00278 100 4YZ 0.00409 101 12 H 1S 0.52861 102 2S 0.33753 103 13 H 1S 0.52601 104 2S 0.31446 105 14 H 1S 0.52581 106 2S 0.33167 107 15 O 1S 1.99247 108 2S 0.89624 109 2PX 1.01479 110 2PY 1.04335 111 2PZ 0.85778 112 3S 1.01531 113 3PX 0.64386 114 3PY 0.67065 115 3PZ 0.48850 116 4XX -0.00021 117 4YY -0.00343 118 4ZZ 0.00909 119 4XY 0.00828 120 4XZ 0.00451 121 4YZ 0.00379 122 16 H 1S 0.48168 123 2S 0.13065 124 17 H 1S 0.53190 125 2S 0.34255 126 18 H 1S 0.53111 127 2S 0.32892 128 19 H 1S 0.52740 129 2S 0.33463 130 20 H 1S 0.52896 131 2S 0.33320 132 21 H 1S 0.52355 133 2S 0.30861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076334 0.363776 -0.030596 0.004664 -0.000142 0.000001 2 C 0.363776 5.045366 0.395269 -0.063179 0.004236 -0.000087 3 C -0.030596 0.395269 4.608556 0.374472 -0.028726 0.003649 4 C 0.004664 -0.063179 0.374472 5.105281 0.355905 -0.025847 5 C -0.000142 0.004236 -0.028726 0.355905 5.104332 0.373818 6 H 0.000001 -0.000087 0.003649 -0.025847 0.373818 0.563934 7 H -0.000003 0.000168 -0.005846 -0.038625 0.366805 -0.029492 8 H 0.000002 0.000029 -0.004705 -0.034146 0.374473 -0.030394 9 H -0.000146 -0.001146 -0.028067 0.346122 -0.037140 -0.002384 10 H 0.000066 -0.007749 -0.032284 0.366065 -0.039012 -0.003529 11 C -0.007878 -0.059570 0.370034 -0.071433 -0.007270 0.000090 12 H 0.000062 0.005570 -0.027127 -0.008599 0.002376 -0.000091 13 H 0.002894 -0.008780 -0.025483 0.005882 -0.000003 0.000000 14 H 0.000231 -0.002475 -0.023267 0.001053 0.000034 -0.000022 15 O -0.004231 -0.061357 0.238074 -0.054489 -0.005439 0.000163 16 H 0.000113 0.008277 -0.023146 -0.005972 0.005104 -0.000116 17 H -0.037877 0.363380 -0.035056 -0.001258 0.000030 -0.000002 18 H -0.038013 0.365129 -0.030772 -0.008982 0.000013 -0.000006 19 H 0.370245 -0.027809 0.004020 -0.000087 0.000001 0.000000 20 H 0.375750 -0.033453 -0.005318 0.000015 0.000001 0.000000 21 H 0.379181 -0.035575 -0.007167 0.000384 0.000000 0.000000 7 8 9 10 11 12 1 C -0.000003 0.000002 -0.000146 0.000066 -0.007878 0.000062 2 C 0.000168 0.000029 -0.001146 -0.007749 -0.059570 0.005570 3 C -0.005846 -0.004705 -0.028067 -0.032284 0.370034 -0.027127 4 C -0.038625 -0.034146 0.346122 0.366065 -0.071433 -0.008599 5 C 0.366805 0.374473 -0.037140 -0.039012 -0.007270 0.002376 6 H -0.029492 -0.030394 -0.002384 -0.003529 0.000090 -0.000091 7 H 0.586693 -0.033699 0.006022 -0.003543 0.000051 0.000342 8 H -0.033699 0.577288 -0.004336 0.005115 0.002397 0.003677 9 H 0.006022 -0.004336 0.624693 -0.034984 -0.002351 0.000306 10 H -0.003543 0.005115 -0.034984 0.597590 0.006549 -0.000024 11 C 0.000051 0.002397 -0.002351 0.006549 5.225011 0.360654 12 H 0.000342 0.003677 0.000306 -0.000024 0.360654 0.587540 13 H -0.000042 -0.000119 -0.000100 -0.000181 0.365359 -0.031882 14 H -0.000036 0.000030 0.000980 -0.000105 0.348204 -0.029411 15 O 0.008585 -0.000160 0.003793 0.000404 -0.050422 -0.002156 16 H 0.003507 -0.000152 -0.000091 -0.000498 -0.006016 0.005277 17 H 0.000001 -0.000002 0.002837 0.000032 -0.003489 -0.000068 18 H 0.000027 0.000004 0.000240 0.007503 0.006577 -0.000184 19 H 0.000000 0.000000 -0.000003 -0.000010 0.000109 -0.000001 20 H 0.000000 0.000000 -0.000001 0.000006 0.002625 -0.000073 21 H -0.000003 0.000000 -0.000012 0.000000 -0.000573 -0.000049 13 14 15 16 17 18 1 C 0.002894 0.000231 -0.004231 0.000113 -0.037877 -0.038013 2 C -0.008780 -0.002475 -0.061357 0.008277 0.363380 0.365129 3 C -0.025483 -0.023267 0.238074 -0.023146 -0.035056 -0.030772 4 C 0.005882 0.001053 -0.054489 -0.005972 -0.001258 -0.008982 5 C -0.000003 0.000034 -0.005439 0.005104 0.000030 0.000013 6 H 0.000000 -0.000022 0.000163 -0.000116 -0.000002 -0.000006 7 H -0.000042 -0.000036 0.008585 0.003507 0.000001 0.000027 8 H -0.000119 0.000030 -0.000160 -0.000152 -0.000002 0.000004 9 H -0.000100 0.000980 0.003793 -0.000091 0.002837 0.000240 10 H -0.000181 -0.000105 0.000404 -0.000498 0.000032 0.007503 11 C 0.365359 0.348204 -0.050422 -0.006016 -0.003489 0.006577 12 H -0.031882 -0.029411 -0.002156 0.005277 -0.000068 -0.000184 13 H 0.555082 -0.026604 0.001295 -0.000461 0.000227 -0.000031 14 H -0.026604 0.583137 0.003668 -0.000035 0.001998 -0.000117 15 O 0.001295 0.003668 8.326134 0.226532 0.003576 -0.000157 16 H -0.000461 -0.000035 0.226532 0.401136 -0.000316 -0.000230 17 H 0.000227 0.001998 0.003576 -0.000316 0.617338 -0.035092 18 H -0.000031 -0.000117 -0.000157 -0.000230 -0.035092 0.596465 19 H -0.000078 -0.000020 0.000114 0.000009 -0.002065 -0.004405 20 H 0.002352 0.000193 -0.000097 -0.000036 -0.004858 0.005031 21 H 0.001134 0.000043 0.011148 -0.000561 0.005115 -0.002972 19 20 21 1 C 0.370245 0.375750 0.379181 2 C -0.027809 -0.033453 -0.035575 3 C 0.004020 -0.005318 -0.007167 4 C -0.000087 0.000015 0.000384 5 C 0.000001 0.000001 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 -0.000003 8 H 0.000000 0.000000 0.000000 9 H -0.000003 -0.000001 -0.000012 10 H -0.000010 0.000006 0.000000 11 C 0.000109 0.002625 -0.000573 12 H -0.000001 -0.000073 -0.000049 13 H -0.000078 0.002352 0.001134 14 H -0.000020 0.000193 0.000043 15 O 0.000114 -0.000097 0.011148 16 H 0.000009 -0.000036 -0.000561 17 H -0.002065 -0.004858 0.005115 18 H -0.004405 0.005031 -0.002972 19 H 0.584048 -0.032510 -0.029533 20 H -0.032510 0.583536 -0.030994 21 H -0.029533 -0.030994 0.542597 Mulliken charges: 1 1 C -0.454433 2 C -0.250018 3 C 0.313485 4 C -0.247227 5 C -0.469395 6 H 0.150313 7 H 0.139089 8 H 0.144700 9 H 0.125767 10 H 0.138590 11 C -0.478657 12 H 0.133860 13 H 0.159539 14 H 0.142523 15 O -0.644978 16 H 0.387675 17 H 0.125550 18 H 0.139973 19 H 0.137973 20 H 0.137832 21 H 0.167836 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010790 2 C 0.015505 3 C 0.313485 4 C 0.017130 5 C -0.035292 11 C -0.042735 15 O -0.257303 Electronic spatial extent (au): = 945.6208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9812 Y= 0.7301 Z= -0.8313 Tot= 1.4788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.8097 YY= -45.3257 ZZ= -47.0112 XY= -0.7982 XZ= -1.8048 YZ= 1.6499 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2392 YY= 0.7232 ZZ= -0.9624 XY= -0.7982 XZ= -1.8048 YZ= 1.6499 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3707 YYY= 0.2622 ZZZ= 5.6005 XYY= -0.5606 XXY= -0.6555 XXZ= 2.9872 XZZ= -3.6489 YZZ= 3.8602 YYZ= 4.1079 XYZ= -1.7532 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -848.5923 YYYY= -246.2964 ZZZZ= -186.5353 XXXY= 0.8189 XXXZ= 1.4494 YYYX= -0.7337 YYYZ= 2.4569 ZZZX= -7.3549 ZZZY= 8.0916 XXYY= -175.8581 XXZZ= -170.5249 YYZZ= -72.4893 XXYZ= 1.9143 YYXZ= -1.1406 ZZXY= -2.6789 N-N= 3.412943708314D+02 E-N=-1.407566403394D+03 KE= 3.092748154384D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.134301 29.028335 2 O -10.234721 15.894557 3 O -10.177209 15.881462 4 O -10.176790 15.885967 5 O -10.173625 15.884861 6 O -10.173392 15.881619 7 O -10.164082 15.882635 8 O -1.008291 2.450289 9 O -0.794158 1.482187 10 O -0.748285 1.333243 11 O -0.708705 1.390244 12 O -0.656798 1.322383 13 O -0.597343 1.386113 14 O -0.553516 1.561210 15 O -0.487411 1.283930 16 O -0.461946 1.003583 17 O -0.441117 0.966982 18 O -0.426018 1.238434 19 O -0.412746 1.207075 20 O -0.397229 1.043503 21 O -0.389224 1.137149 22 O -0.375323 1.069307 23 O -0.358081 1.309512 24 O -0.344423 1.265738 25 O -0.336034 1.423277 26 O -0.332390 1.329852 27 O -0.326093 1.320909 28 O -0.301969 1.612118 29 O -0.257859 2.160932 30 V 0.065159 1.067535 31 V 0.109637 1.090989 32 V 0.118938 1.034411 33 V 0.130441 0.976057 34 V 0.133310 0.978468 35 V 0.150209 1.013792 36 V 0.159947 1.211431 37 V 0.167708 0.957302 38 V 0.176467 1.122327 39 V 0.182161 0.949618 40 V 0.187684 1.146715 41 V 0.212177 1.062514 42 V 0.213642 1.294916 43 V 0.230740 1.160541 44 V 0.234221 1.530249 45 V 0.242848 1.528806 46 V 0.255800 1.459605 47 V 0.265412 1.923673 48 V 0.282152 1.538514 49 V 0.292890 1.664311 50 V 0.490379 1.682699 51 V 0.507507 1.654418 52 V 0.542772 1.874526 53 V 0.550212 1.738754 54 V 0.558299 1.800436 55 V 0.581757 2.259609 56 V 0.585921 2.226770 57 V 0.608953 2.096860 58 V 0.623056 2.613825 59 V 0.650027 2.308815 60 V 0.677578 2.071830 61 V 0.693270 2.626199 62 V 0.743875 2.483973 63 V 0.787610 2.533417 64 V 0.794377 2.409018 65 V 0.818440 2.565388 66 V 0.836311 2.562815 67 V 0.841265 2.716422 68 V 0.864890 2.454112 69 V 0.882091 2.539540 70 V 0.901080 2.597152 71 V 0.907171 2.600704 72 V 0.914753 2.560317 73 V 0.926764 2.529597 74 V 0.928317 2.589073 75 V 0.945417 2.438067 76 V 0.959998 2.648002 77 V 0.971870 2.433699 78 V 0.984530 2.371204 79 V 0.992944 2.608860 80 V 1.015993 2.468989 81 V 1.021754 2.422787 82 V 1.034681 2.655212 83 V 1.062340 2.891235 84 V 1.125173 2.986630 85 V 1.228045 2.862557 86 V 1.246651 2.326756 87 V 1.353207 2.546954 88 V 1.383570 2.518286 89 V 1.400075 2.564174 90 V 1.465332 2.631879 91 V 1.574400 2.759028 92 V 1.611232 2.710666 93 V 1.647420 2.776209 94 V 1.685814 2.888272 95 V 1.721618 2.866511 96 V 1.723172 2.949375 97 V 1.797210 2.945981 98 V 1.847018 3.360876 99 V 1.887370 3.348177 100 V 1.895710 3.119091 101 V 1.928273 3.210247 102 V 1.944303 3.377525 103 V 1.969936 3.167180 104 V 1.987936 3.390072 105 V 1.996155 3.365893 106 V 2.007931 3.235256 107 V 2.100158 3.353434 108 V 2.128823 3.404815 109 V 2.185789 3.512368 110 V 2.220458 3.552253 111 V 2.257987 3.546738 112 V 2.271274 3.663693 113 V 2.296637 3.668536 114 V 2.316529 3.774645 115 V 2.322580 3.705658 116 V 2.349848 3.687518 117 V 2.385775 3.717807 118 V 2.439046 3.952769 119 V 2.458143 3.783699 120 V 2.495376 3.932758 121 V 2.598245 4.144849 122 V 2.629487 3.975626 123 V 2.732886 4.275965 124 V 2.761012 4.308537 125 V 2.808700 4.362266 126 V 2.952927 4.576556 127 V 3.809130 10.408072 128 V 4.138064 10.195622 129 V 4.218025 10.274458 130 V 4.290493 10.314496 131 V 4.439670 10.477523 132 V 4.453197 10.397822 133 V 4.665223 10.692298 Total kinetic energy from orbitals= 3.092748154384D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379090/Gau-9894.EIn" output file "/scratch/webmo-13362/379090/Gau-9894.EOu" message file "/scratch/webmo-13362/379090/Gau-9894.EMs" fchk file "/scratch/webmo-13362/379090/Gau-9894.EFC" mat. el file "/scratch/webmo-13362/379090/Gau-9894.EUF" Writing Wrt12E file "/scratch/webmo-13362/379090/Gau-9894.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 8911 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C6H14O 3-methyl-3-pentanol NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.16405 2 C 1 s Val( 2s) 1.10446 -0.16937 3 C 1 s Ryd( 3s) 0.00029 1.29386 4 C 1 s Ryd( 4s) 0.00003 4.26625 5 C 1 px Val( 2p) 1.11706 -0.04500 6 C 1 px Ryd( 3p) 0.00163 0.64057 7 C 1 py Val( 2p) 1.21246 -0.06225 8 C 1 py Ryd( 3p) 0.00151 0.68049 9 C 1 pz Val( 2p) 1.24013 -0.06450 10 C 1 pz Ryd( 3p) 0.00124 0.66368 11 C 1 dxy Ryd( 3d) 0.00105 2.16612 12 C 1 dxz Ryd( 3d) 0.00029 1.92090 13 C 1 dyz Ryd( 3d) 0.00082 2.01502 14 C 1 dx2y2 Ryd( 3d) 0.00063 2.02527 15 C 1 dz2 Ryd( 3d) 0.00133 2.18784 16 C 2 s Cor( 1s) 1.99999 -10.17358 17 C 2 s Val( 2s) 1.03857 -0.15110 18 C 2 s Ryd( 3s) 0.00110 1.44263 19 C 2 s Ryd( 4s) 0.00004 4.33790 20 C 2 px Val( 2p) 1.03416 -0.03435 21 C 2 px Ryd( 3p) 0.00172 0.71617 22 C 2 py Val( 2p) 1.17101 -0.06264 23 C 2 py Ryd( 3p) 0.00211 0.72228 24 C 2 pz Val( 2p) 1.21567 -0.06691 25 C 2 pz Ryd( 3p) 0.00375 0.84669 26 C 2 dxy Ryd( 3d) 0.00073 2.16837 27 C 2 dxz Ryd( 3d) 0.00035 2.01093 28 C 2 dyz Ryd( 3d) 0.00066 2.01947 29 C 2 dx2y2 Ryd( 3d) 0.00099 2.14682 30 C 2 dz2 Ryd( 3d) 0.00149 2.21054 31 C 3 s Cor( 1s) 1.99999 -10.23467 32 C 3 s Val( 2s) 0.89329 -0.12174 33 C 3 s Ryd( 3s) 0.00109 1.49385 34 C 3 s Ryd( 4s) 0.00007 4.46301 35 C 3 px Val( 2p) 1.04085 -0.05001 36 C 3 px Ryd( 3p) 0.00364 0.89568 37 C 3 py Val( 2p) 1.03447 -0.04533 38 C 3 py Ryd( 3p) 0.00340 0.87551 39 C 3 pz Val( 2p) 0.71787 -0.01979 40 C 3 pz Ryd( 3p) 0.00630 0.87210 41 C 3 dxy Ryd( 3d) 0.00087 2.24194 42 C 3 dxz Ryd( 3d) 0.00119 2.08930 43 C 3 dyz Ryd( 3d) 0.00135 2.12617 44 C 3 dx2y2 Ryd( 3d) 0.00082 2.20735 45 C 3 dz2 Ryd( 3d) 0.00202 2.38315 46 C 4 s Cor( 1s) 1.99999 -10.17678 47 C 4 s Val( 2s) 1.04320 -0.15648 48 C 4 s Ryd( 3s) 0.00107 1.44315 49 C 4 s Ryd( 4s) 0.00004 4.32083 50 C 4 px Val( 2p) 1.03579 -0.03846 51 C 4 px Ryd( 3p) 0.00183 0.71068 52 C 4 py Val( 2p) 1.18224 -0.06829 53 C 4 py Ryd( 3p) 0.00251 0.74477 54 C 4 pz Val( 2p) 1.20758 -0.07054 55 C 4 pz Ryd( 3p) 0.00313 0.81783 56 C 4 dxy Ryd( 3d) 0.00067 2.13409 57 C 4 dxz Ryd( 3d) 0.00038 2.03863 58 C 4 dyz Ryd( 3d) 0.00045 1.96989 59 C 4 dx2y2 Ryd( 3d) 0.00109 2.16650 60 C 4 dz2 Ryd( 3d) 0.00161 2.21642 61 C 5 s Cor( 1s) 1.99999 -10.17714 62 C 5 s Val( 2s) 1.10493 -0.18285 63 C 5 s Ryd( 3s) 0.00027 1.28217 64 C 5 s Ryd( 4s) 0.00003 4.24974 65 C 5 px Val( 2p) 1.12966 -0.05936 66 C 5 px Ryd( 3p) 0.00174 0.62398 67 C 5 py Val( 2p) 1.22160 -0.07610 68 C 5 py Ryd( 3p) 0.00155 0.66200 69 C 5 pz Val( 2p) 1.22172 -0.07673 70 C 5 pz Ryd( 3p) 0.00116 0.65337 71 C 5 dxy Ryd( 3d) 0.00092 2.10924 72 C 5 dxz Ryd( 3d) 0.00038 1.94481 73 C 5 dyz Ryd( 3d) 0.00049 1.92982 74 C 5 dx2y2 Ryd( 3d) 0.00086 2.06640 75 C 5 dz2 Ryd( 3d) 0.00149 2.19261 76 H 6 s Val( 1s) 0.75733 0.10646 77 H 6 s Ryd( 2s) 0.00071 0.65569 78 H 7 s Val( 1s) 0.77565 0.09444 79 H 7 s Ryd( 2s) 0.00202 0.68902 80 H 8 s Val( 1s) 0.77476 0.09776 81 H 8 s Ryd( 2s) 0.00089 0.70202 82 H 9 s Val( 1s) 0.76565 0.10066 83 H 9 s Ryd( 2s) 0.00152 0.68729 84 H 10 s Val( 1s) 0.75831 0.11191 85 H 10 s Ryd( 2s) 0.00184 0.69726 86 C 11 s Cor( 1s) 1.99999 -10.17335 87 C 11 s Val( 2s) 1.10545 -0.18088 88 C 11 s Ryd( 3s) 0.00048 1.38749 89 C 11 s Ryd( 4s) 0.00002 4.16485 90 C 11 px Val( 2p) 1.24392 -0.08259 91 C 11 px Ryd( 3p) 0.00192 0.73905 92 C 11 py Val( 2p) 1.12596 -0.06238 93 C 11 py Ryd( 3p) 0.00159 0.60363 94 C 11 pz Val( 2p) 1.22465 -0.07930 95 C 11 pz Ryd( 3p) 0.00173 0.67511 96 C 11 dxy Ryd( 3d) 0.00124 2.13313 97 C 11 dxz Ryd( 3d) 0.00047 1.94620 98 C 11 dyz Ryd( 3d) 0.00046 1.99503 99 C 11 dx2y2 Ryd( 3d) 0.00066 2.06086 100 C 11 dz2 Ryd( 3d) 0.00152 2.19046 101 H 12 s Val( 1s) 0.77322 0.09195 102 H 12 s Ryd( 2s) 0.00098 0.71493 103 H 13 s Val( 1s) 0.75668 0.11041 104 H 13 s Ryd( 2s) 0.00116 0.71321 105 H 14 s Val( 1s) 0.76294 0.09754 106 H 14 s Ryd( 2s) 0.00099 0.67587 107 O 15 s Cor( 1s) 2.00000 -19.13426 108 O 15 s Val( 2s) 1.68310 -0.70448 109 O 15 s Ryd( 3s) 0.00116 1.79613 110 O 15 s Ryd( 4s) 0.00003 3.62509 111 O 15 px Val( 2p) 1.76547 -0.27312 112 O 15 px Ryd( 3p) 0.00164 1.19906 113 O 15 py Val( 2p) 1.80280 -0.27243 114 O 15 py Ryd( 3p) 0.00164 1.15512 115 O 15 pz Val( 2p) 1.50139 -0.26005 116 O 15 pz Ryd( 3p) 0.00183 1.12275 117 O 15 dxy Ryd( 3d) 0.00260 2.19034 118 O 15 dxz Ryd( 3d) 0.00121 2.04341 119 O 15 dyz Ryd( 3d) 0.00110 2.04647 120 O 15 dx2y2 Ryd( 3d) 0.00133 1.82250 121 O 15 dz2 Ryd( 3d) 0.00208 2.42824 122 H 16 s Val( 1s) 0.52749 0.15392 123 H 16 s Ryd( 2s) 0.00146 0.72692 124 H 17 s Val( 1s) 0.76634 0.10454 125 H 17 s Ryd( 2s) 0.00119 0.69002 126 H 18 s Val( 1s) 0.75743 0.11533 127 H 18 s Ryd( 2s) 0.00181 0.70181 128 H 19 s Val( 1s) 0.76575 0.11178 129 H 19 s Ryd( 2s) 0.00076 0.66798 130 H 20 s Val( 1s) 0.77718 0.10679 131 H 20 s Ryd( 2s) 0.00085 0.71241 132 H 21 s Val( 1s) 0.75529 0.12734 133 H 21 s Ryd( 2s) 0.00149 0.69564 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.68292 1.99999 4.67410 0.00882 6.68292 C 2 -0.47234 1.99999 4.45942 0.01292 6.47234 C 3 0.29279 1.99999 3.68647 0.02074 5.70721 C 4 -0.48157 1.99999 4.46881 0.01277 6.48157 C 5 -0.68679 1.99999 4.67790 0.00889 6.68679 H 6 0.24196 0.00000 0.75733 0.00071 0.75804 H 7 0.22233 0.00000 0.77565 0.00202 0.77767 H 8 0.22435 0.00000 0.77476 0.00089 0.77565 H 9 0.23283 0.00000 0.76565 0.00152 0.76717 H 10 0.23984 0.00000 0.75831 0.00184 0.76016 C 11 -0.71007 1.99999 4.69997 0.01010 6.71007 H 12 0.22580 0.00000 0.77322 0.00098 0.77420 H 13 0.24215 0.00000 0.75668 0.00116 0.75785 H 14 0.23607 0.00000 0.76294 0.00099 0.76393 O 15 -0.76740 2.00000 6.75276 0.01464 8.76740 H 16 0.47105 0.00000 0.52749 0.00146 0.52895 H 17 0.23247 0.00000 0.76634 0.00119 0.76753 H 18 0.24076 0.00000 0.75743 0.00181 0.75924 H 19 0.23349 0.00000 0.76575 0.00076 0.76651 H 20 0.22197 0.00000 0.77718 0.00085 0.77803 H 21 0.24322 0.00000 0.75529 0.00149 0.75678 ==================================================================== * Total * 0.00000 13.99996 43.89348 0.10656 58.00000 Natural Population --------------------------------------------------------- Core 13.99996 ( 99.9997% of 14) Valence 43.89348 ( 99.7579% of 44) Natural Minimal Basis 57.89344 ( 99.8163% of 58) Natural Rydberg Basis 0.10656 ( 0.1837% of 58) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.57) C 2 [core]2s( 1.04)2p( 3.42)3p( 0.01) C 3 [core]2s( 0.89)2p( 2.79)3p( 0.01)3d( 0.01) C 4 [core]2s( 1.04)2p( 3.43)3p( 0.01) C 5 [core]2s( 1.10)2p( 3.57) H 6 1s( 0.76) H 7 1s( 0.78) H 8 1s( 0.77) H 9 1s( 0.77) H 10 1s( 0.76) C 11 [core]2s( 1.11)2p( 3.59)3p( 0.01) H 12 1s( 0.77) H 13 1s( 0.76) H 14 1s( 0.76) O 15 [core]2s( 1.68)2p( 5.07)3p( 0.01)3d( 0.01) H 16 1s( 0.53) H 17 1s( 0.77) H 18 1s( 0.76) H 19 1s( 0.77) H 20 1s( 0.78) H 21 1s( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 57.65184 0.34816 7 20 0 2 0 0 2 2 1.49 57.65184 0.34816 7 20 0 2 0 0 3 2 1.46 57.13215 0.86785 7 19 0 3 0 1 4 2 1.90 57.65184 0.34816 7 20 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99996 (100.000% of 14) Valence Lewis 43.65188 ( 99.209% of 44) ================== ============================= Total Lewis 57.65184 ( 99.400% of 58) ----------------------------------------------------- Valence non-Lewis 0.28010 ( 0.483% of 58) Rydberg non-Lewis 0.06805 ( 0.117% of 58) ================== ============================= Total non-Lewis 0.34816 ( 0.600% of 58) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) O 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.97804) LP ( 1) O 15 s( 48.35%)p 1.07( 51.58%)d 0.00( 0.06%) 0.0000 0.6953 0.0089 -0.0009 0.3721 -0.0031 -0.3991 0.0036 0.4670 -0.0003 0.0090 -0.0169 0.0164 -0.0004 0.0001 9. (1.95588) LP ( 2) O 15 s( 0.31%)p99.99( 99.59%)d 0.33( 0.10%) 0.0000 0.0553 0.0005 -0.0001 0.6859 -0.0088 0.7247 -0.0085 -0.0096 0.0007 -0.0033 -0.0124 -0.0134 -0.0255 0.0015 10. (1.99059) BD ( 1) C 1- C 2 ( 49.34%) 0.7024* C 1 s( 28.36%)p 2.52( 71.59%)d 0.00( 0.05%) 0.0000 0.5325 -0.0098 0.0027 -0.7432 0.0008 -0.3246 -0.0134 -0.2407 -0.0058 0.0130 0.0099 0.0046 0.0121 -0.0086 ( 50.66%) 0.7118* C 2 s( 27.60%)p 2.62( 72.36%)d 0.00( 0.05%) 0.0000 0.5251 -0.0160 -0.0020 0.7361 0.0162 0.3549 -0.0096 0.2352 -0.0035 0.0139 0.0086 0.0046 0.0104 -0.0083 11. (1.98909) BD ( 1) C 1- H 19 ( 61.64%) 0.7851* C 1 s( 23.76%)p 3.21( 76.15%)d 0.00( 0.09%) 0.0000 0.4874 0.0007 -0.0009 0.6480 0.0039 -0.5587 0.0112 -0.1709 0.0060 -0.0239 -0.0079 0.0071 0.0028 -0.0130 ( 38.36%) 0.6193* H 19 s(100.00%) 1.0000 0.0002 12. (1.99118) BD ( 1) C 1- H 20 ( 61.20%) 0.7823* C 1 s( 23.75%)p 3.21( 76.16%)d 0.00( 0.09%) 0.0000 0.4873 0.0033 -0.0007 0.1623 0.0159 0.7435 -0.0005 -0.4268 0.0055 0.0080 -0.0045 -0.0218 -0.0173 -0.0039 ( 38.80%) 0.6229* H 20 s(100.00%) 1.0000 0.0008 13. (1.99061) BD ( 1) C 1- H 21 ( 62.32%) 0.7894* C 1 s( 24.12%)p 3.14( 75.80%)d 0.00( 0.08%) 0.0000 0.4911 0.0042 -0.0007 0.0013 0.0132 0.1683 0.0020 0.8541 -0.0025 0.0001 -0.0006 0.0092 -0.0007 0.0274 ( 37.68%) 0.6138* H 21 s(100.00%) 1.0000 0.0021 14. (1.97249) BD ( 1) C 2- C 3 ( 49.53%) 0.7038* C 2 s( 27.66%)p 2.61( 72.28%)d 0.00( 0.06%) 0.0000 0.5259 -0.0035 -0.0020 -0.6726 -0.0007 0.4706 -0.0036 0.2213 0.0040 -0.0179 -0.0093 0.0060 0.0071 -0.0095 ( 50.47%) 0.7104* C 3 s( 27.10%)p 2.69( 72.84%)d 0.00( 0.06%) 0.0000 0.5206 0.0014 -0.0005 0.7038 -0.0110 -0.4325 0.0007 -0.2139 0.0141 -0.0165 -0.0080 0.0041 0.0080 -0.0121 15. (1.97872) BD ( 1) C 2- H 17 ( 61.63%) 0.7851* C 2 s( 22.32%)p 3.48( 77.58%)d 0.00( 0.09%) 0.0000 0.4724 0.0073 0.0019 -0.0010 0.0089 -0.1185 -0.0148 -0.8726 0.0057 -0.0001 0.0023 0.0060 0.0001 0.0296 ( 38.37%) 0.6194* H 17 s(100.00%) 1.0000 0.0013 16. (1.97964) BD ( 1) C 2- H 18 ( 62.15%) 0.7883* C 2 s( 22.41%)p 3.46( 77.50%)d 0.00( 0.09%) 0.0000 0.4733 0.0077 0.0017 -0.0690 0.0096 -0.7983 0.0021 0.3643 -0.0142 0.0049 -0.0028 -0.0195 -0.0206 -0.0070 ( 37.85%) 0.6152* H 18 s(100.00%) 1.0000 0.0027 17. (1.97886) BD ( 1) C 3- C 4 ( 49.87%) 0.7062* C 3 s( 27.34%)p 2.66( 72.60%)d 0.00( 0.06%) 0.0000 0.5229 0.0062 -0.0002 -0.7095 0.0098 -0.4110 -0.0036 -0.2313 0.0076 0.0152 0.0103 0.0060 0.0088 -0.0106 ( 50.13%) 0.7080* C 4 s( 27.79%)p 2.60( 72.16%)d 0.00( 0.05%) 0.0000 0.5272 -0.0021 -0.0018 0.6726 -0.0026 0.4472 -0.0065 0.2629 0.0054 0.0167 0.0100 0.0069 0.0070 -0.0084 18. (1.98434) BD ( 1) C 3- C 11 ( 49.71%) 0.7050* C 3 s( 27.08%)p 2.69( 72.87%)d 0.00( 0.06%) 0.0000 0.5203 0.0042 -0.0001 0.0166 0.0035 0.8001 0.0049 -0.2968 0.0035 0.0000 -0.0008 -0.0141 -0.0170 -0.0091 ( 50.29%) 0.7092* C 11 s( 28.85%)p 2.46( 71.09%)d 0.00( 0.06%) 0.0000 0.5371 -0.0014 -0.0033 -0.0216 -0.0006 -0.7830 0.0051 0.3118 0.0096 0.0014 -0.0010 -0.0153 -0.0176 -0.0067 19. (1.99032) BD ( 1) C 3- O 15 ( 32.30%) 0.5684* C 3 s( 18.46%)p 4.41( 81.36%)d 0.01( 0.19%) 0.0000 0.4291 -0.0204 0.0019 -0.0095 0.0092 0.0555 -0.0053 0.8997 0.0291 -0.0001 -0.0007 0.0054 0.0000 0.0427 ( 67.70%) 0.8228* O 15 s( 31.53%)p 2.17( 68.33%)d 0.00( 0.13%) 0.0000 0.5615 -0.0012 0.0036 -0.0345 0.0032 -0.0211 -0.0027 -0.8256 0.0004 -0.0082 0.0120 -0.0069 0.0019 0.0329 20. (1.99088) BD ( 1) C 4- C 5 ( 50.12%) 0.7080* C 4 s( 27.16%)p 2.68( 72.79%)d 0.00( 0.05%) 0.0000 0.5209 -0.0165 -0.0022 -0.7361 -0.0178 0.3315 -0.0084 0.2752 -0.0034 -0.0134 -0.0104 0.0052 0.0112 -0.0075 ( 49.88%) 0.7062* C 5 s( 28.65%)p 2.49( 71.30%)d 0.00( 0.05%) 0.0000 0.5352 -0.0089 -0.0029 0.7431 -0.0018 -0.2963 -0.0126 -0.2698 -0.0080 -0.0116 -0.0105 0.0046 0.0128 -0.0080 21. (1.97804) BD ( 1) C 4- H 9 ( 61.71%) 0.7855* C 4 s( 22.49%)p 3.44( 77.42%)d 0.00( 0.09%) 0.0000 0.4742 0.0072 0.0018 -0.0072 -0.0064 -0.0310 -0.0153 -0.8791 0.0031 0.0001 -0.0004 0.0009 0.0005 0.0301 ( 38.29%) 0.6188* H 9 s(100.00%) 1.0000 0.0022 22. (1.98041) BD ( 1) C 4- H 10 ( 62.11%) 0.7881* C 4 s( 22.55%)p 3.43( 77.37%)d 0.00( 0.09%) 0.0000 0.4748 0.0071 0.0018 0.0686 -0.0078 -0.8293 0.0032 0.2844 -0.0140 -0.0041 0.0017 -0.0161 -0.0224 -0.0100 ( 37.89%) 0.6156* H 10 s(100.00%) 1.0000 0.0025 23. (1.98901) BD ( 1) C 5- H 6 ( 62.08%) 0.7879* C 5 s( 23.89%)p 3.18( 76.03%)d 0.00( 0.08%) 0.0000 0.4888 0.0004 0.0009 -0.6528 -0.0020 -0.5124 0.0111 -0.2672 0.0072 0.0220 0.0114 0.0093 0.0050 -0.0103 ( 37.92%) 0.6158* H 6 s(100.00%) 1.0000 0.0003 24. (1.99052) BD ( 1) C 5- H 7 ( 61.33%) 0.7832* C 5 s( 23.60%)p 3.23( 76.31%)d 0.00( 0.09%) 0.0000 0.4858 0.0040 0.0008 -0.0197 -0.0166 0.0330 0.0003 0.8725 -0.0008 -0.0002 -0.0008 0.0018 0.0002 0.0295 ( 38.67%) 0.6218* H 7 s(100.00%) 1.0000 0.0026 25. (1.99136) BD ( 1) C 5- H 8 ( 61.35%) 0.7833* C 5 s( 23.84%)p 3.19( 76.08%)d 0.00( 0.09%) 0.0000 0.4882 0.0033 0.0008 -0.1414 -0.0162 0.8045 -0.0011 -0.3054 0.0033 -0.0076 0.0028 -0.0166 -0.0210 -0.0095 ( 38.65%) 0.6217* H 8 s(100.00%) 1.0000 0.0010 26. (1.98831) BD ( 1) C 11- H 12 ( 61.33%) 0.7831* C 11 s( 23.44%)p 3.26( 76.47%)d 0.00( 0.09%) 0.0000 0.4841 -0.0002 0.0010 -0.7151 0.0077 0.4449 0.0151 0.2345 -0.0098 -0.0212 -0.0123 0.0064 0.0114 -0.0113 ( 38.67%) 0.6219* H 12 s(100.00%) 1.0000 0.0007 27. (1.98886) BD ( 1) C 11- H 13 ( 62.16%) 0.7884* C 11 s( 24.01%)p 3.16( 75.91%)d 0.00( 0.09%) 0.0000 0.4900 -0.0002 0.0009 0.6969 -0.0075 0.4331 0.0126 0.2925 -0.0072 0.0197 0.0145 0.0082 0.0102 -0.0090 ( 37.84%) 0.6152* H 13 s(100.00%) 1.0000 0.0009 28. (1.98584) BD ( 1) C 11- H 14 ( 61.82%) 0.7862* C 11 s( 23.64%)p 3.23( 76.27%)d 0.00( 0.09%) 0.0000 0.4862 0.0001 0.0010 0.0337 0.0007 -0.0150 0.0171 -0.8724 -0.0028 -0.0003 -0.0014 0.0025 -0.0005 0.0294 ( 38.18%) 0.6179* H 14 s(100.00%) 1.0000 0.0010 29. (1.98891) BD ( 1) O 15- H 16 ( 73.78%) 0.8590* O 15 s( 19.78%)p 4.05( 80.02%)d 0.01( 0.20%) 0.0000 0.4443 -0.0193 -0.0020 -0.6226 -0.0071 0.5595 0.0090 0.3134 0.0341 -0.0397 -0.0030 0.0029 0.0050 -0.0201 ( 26.22%) 0.5121* H 16 s(100.00%) 1.0000 -0.0039 ---------------- non-Lewis ---------------------------------------------------- 30. (0.00688) BD*( 1) C 1- C 2 ( 50.66%) 0.7118* C 1 s( 28.36%)p 2.52( 71.59%)d 0.00( 0.05%) 0.0000 0.5325 -0.0098 0.0027 -0.7432 0.0008 -0.3246 -0.0134 -0.2407 -0.0058 0.0130 0.0099 0.0046 0.0121 -0.0086 ( 49.34%) -0.7024* C 2 s( 27.60%)p 2.62( 72.36%)d 0.00( 0.05%) 0.0000 0.5251 -0.0160 -0.0020 0.7361 0.0162 0.3549 -0.0096 0.2352 -0.0035 0.0139 0.0086 0.0046 0.0104 -0.0083 31. (0.00455) BD*( 1) C 1- H 19 ( 38.36%) 0.6193* C 1 s( 23.76%)p 3.21( 76.15%)d 0.00( 0.09%) 0.0000 -0.4874 -0.0007 0.0009 -0.6480 -0.0039 0.5587 -0.0112 0.1709 -0.0060 0.0239 0.0079 -0.0071 -0.0028 0.0130 ( 61.64%) -0.7851* H 19 s(100.00%) -1.0000 -0.0002 32. (0.00759) BD*( 1) C 1- H 20 ( 38.80%) 0.6229* C 1 s( 23.75%)p 3.21( 76.16%)d 0.00( 0.09%) 0.0000 -0.4873 -0.0033 0.0007 -0.1623 -0.0159 -0.7435 0.0005 0.4268 -0.0055 -0.0080 0.0045 0.0218 0.0173 0.0039 ( 61.20%) -0.7823* H 20 s(100.00%) -1.0000 -0.0008 33. (0.00843) BD*( 1) C 1- H 21 ( 37.68%) 0.6138* C 1 s( 24.12%)p 3.14( 75.80%)d 0.00( 0.08%) 0.0000 -0.4911 -0.0042 0.0007 -0.0013 -0.0132 -0.1683 -0.0020 -0.8541 0.0025 -0.0001 0.0006 -0.0092 0.0007 -0.0274 ( 62.32%) -0.7894* H 21 s(100.00%) -1.0000 -0.0021 34. (0.03155) BD*( 1) C 2- C 3 ( 50.47%) 0.7104* C 2 s( 27.66%)p 2.61( 72.28%)d 0.00( 0.06%) 0.0000 0.5259 -0.0035 -0.0020 -0.6726 -0.0007 0.4706 -0.0036 0.2213 0.0040 -0.0179 -0.0093 0.0060 0.0071 -0.0095 ( 49.53%) -0.7038* C 3 s( 27.10%)p 2.69( 72.84%)d 0.00( 0.06%) 0.0000 0.5206 0.0014 -0.0005 0.7038 -0.0110 -0.4325 0.0007 -0.2139 0.0141 -0.0165 -0.0080 0.0041 0.0080 -0.0121 35. (0.01157) BD*( 1) C 2- H 17 ( 38.37%) 0.6194* C 2 s( 22.32%)p 3.48( 77.58%)d 0.00( 0.09%) 0.0000 -0.4724 -0.0073 -0.0019 0.0010 -0.0089 0.1185 0.0148 0.8726 -0.0057 0.0001 -0.0023 -0.0060 -0.0001 -0.0296 ( 61.63%) -0.7851* H 17 s(100.00%) -1.0000 -0.0013 36. (0.01303) BD*( 1) C 2- H 18 ( 37.85%) 0.6152* C 2 s( 22.41%)p 3.46( 77.50%)d 0.00( 0.09%) 0.0000 -0.4733 -0.0077 -0.0017 0.0690 -0.0096 0.7983 -0.0021 -0.3643 0.0142 -0.0049 0.0028 0.0195 0.0206 0.0070 ( 62.15%) -0.7883* H 18 s(100.00%) -1.0000 -0.0027 37. (0.03963) BD*( 1) C 3- C 4 ( 50.13%) 0.7080* C 3 s( 27.34%)p 2.66( 72.60%)d 0.00( 0.06%) 0.0000 -0.5229 -0.0062 0.0002 0.7095 -0.0098 0.4110 0.0036 0.2313 -0.0076 -0.0152 -0.0103 -0.0060 -0.0088 0.0106 ( 49.87%) -0.7062* C 4 s( 27.79%)p 2.60( 72.16%)d 0.00( 0.05%) 0.0000 -0.5272 0.0021 0.0018 -0.6726 0.0026 -0.4472 0.0065 -0.2629 -0.0054 -0.0167 -0.0100 -0.0069 -0.0070 0.0084 38. (0.03184) BD*( 1) C 3- C 11 ( 50.29%) 0.7092* C 3 s( 27.08%)p 2.69( 72.87%)d 0.00( 0.06%) 0.0000 -0.5203 -0.0042 0.0001 -0.0166 -0.0035 -0.8001 -0.0049 0.2968 -0.0035 0.0000 0.0008 0.0141 0.0170 0.0091 ( 49.71%) -0.7050* C 11 s( 28.85%)p 2.46( 71.09%)d 0.00( 0.06%) 0.0000 -0.5371 0.0014 0.0033 0.0216 0.0006 0.7830 -0.0051 -0.3118 -0.0096 -0.0014 0.0010 0.0153 0.0176 0.0067 39. (0.03996) BD*( 1) C 3- O 15 ( 67.70%) 0.8228* C 3 s( 18.46%)p 4.41( 81.36%)d 0.01( 0.19%) 0.0000 0.4291 -0.0204 0.0019 -0.0095 0.0092 0.0555 -0.0053 0.8997 0.0291 -0.0001 -0.0007 0.0054 0.0000 0.0427 ( 32.30%) -0.5684* O 15 s( 31.53%)p 2.17( 68.33%)d 0.00( 0.13%) 0.0000 0.5615 -0.0012 0.0036 -0.0345 0.0032 -0.0211 -0.0027 -0.8256 0.0004 -0.0082 0.0120 -0.0069 0.0019 0.0329 40. (0.00693) BD*( 1) C 4- C 5 ( 49.88%) 0.7062* C 4 s( 27.16%)p 2.68( 72.79%)d 0.00( 0.05%) 0.0000 -0.5209 0.0165 0.0022 0.7361 0.0178 -0.3315 0.0084 -0.2752 0.0034 0.0134 0.0104 -0.0052 -0.0112 0.0075 ( 50.12%) -0.7080* C 5 s( 28.65%)p 2.49( 71.30%)d 0.00( 0.05%) 0.0000 -0.5352 0.0089 0.0029 -0.7431 0.0018 0.2963 0.0126 0.2698 0.0080 0.0116 0.0105 -0.0046 -0.0128 0.0080 41. (0.01327) BD*( 1) C 4- H 9 ( 38.29%) 0.6188* C 4 s( 22.49%)p 3.44( 77.42%)d 0.00( 0.09%) 0.0000 -0.4742 -0.0072 -0.0018 0.0072 0.0064 0.0310 0.0153 0.8791 -0.0031 -0.0001 0.0004 -0.0009 -0.0005 -0.0301 ( 61.71%) -0.7855* H 9 s(100.00%) -1.0000 -0.0022 42. (0.01264) BD*( 1) C 4- H 10 ( 37.89%) 0.6156* C 4 s( 22.55%)p 3.43( 77.37%)d 0.00( 0.09%) 0.0000 -0.4748 -0.0071 -0.0018 -0.0686 0.0078 0.8293 -0.0032 -0.2844 0.0140 0.0041 -0.0017 0.0161 0.0224 0.0100 ( 62.11%) -0.7881* H 10 s(100.00%) -1.0000 -0.0025 43. (0.00490) BD*( 1) C 5- H 6 ( 37.92%) 0.6158* C 5 s( 23.89%)p 3.18( 76.03%)d 0.00( 0.08%) 0.0000 -0.4888 -0.0004 -0.0009 0.6528 0.0020 0.5124 -0.0111 0.2672 -0.0072 -0.0220 -0.0114 -0.0093 -0.0050 0.0103 ( 62.08%) -0.7879* H 6 s(100.00%) -1.0000 -0.0003 44. (0.00977) BD*( 1) C 5- H 7 ( 38.67%) 0.6218* C 5 s( 23.60%)p 3.23( 76.31%)d 0.00( 0.09%) 0.0000 -0.4858 -0.0040 -0.0008 0.0197 0.0166 -0.0330 -0.0003 -0.8725 0.0008 0.0002 0.0008 -0.0018 -0.0002 -0.0295 ( 61.33%) -0.7832* H 7 s(100.00%) -1.0000 -0.0026 45. (0.00836) BD*( 1) C 5- H 8 ( 38.65%) 0.6217* C 5 s( 23.84%)p 3.19( 76.08%)d 0.00( 0.09%) 0.0000 -0.4882 -0.0033 -0.0008 0.1414 0.0162 -0.8045 0.0011 0.3054 -0.0033 0.0076 -0.0028 0.0166 0.0210 0.0095 ( 61.35%) -0.7833* H 8 s(100.00%) -1.0000 -0.0010 46. (0.00701) BD*( 1) C 11- H 12 ( 38.67%) 0.6219* C 11 s( 23.44%)p 3.26( 76.47%)d 0.00( 0.09%) 0.0000 -0.4841 0.0002 -0.0010 0.7151 -0.0077 -0.4449 -0.0151 -0.2345 0.0098 0.0212 0.0123 -0.0064 -0.0114 0.0113 ( 61.33%) -0.7831* H 12 s(100.00%) -1.0000 -0.0007 47. (0.00649) BD*( 1) C 11- H 13 ( 37.84%) 0.6152* C 11 s( 24.01%)p 3.16( 75.91%)d 0.00( 0.09%) 0.0000 -0.4900 0.0002 -0.0009 -0.6969 0.0075 -0.4331 -0.0126 -0.2925 0.0072 -0.0197 -0.0145 -0.0082 -0.0102 0.0090 ( 62.16%) -0.7884* H 13 s(100.00%) -1.0000 -0.0009 48. (0.00758) BD*( 1) C 11- H 14 ( 38.18%) 0.6179* C 11 s( 23.64%)p 3.23( 76.27%)d 0.00( 0.09%) 0.0000 -0.4862 -0.0001 -0.0010 -0.0337 -0.0007 0.0150 -0.0171 0.8724 0.0028 0.0003 0.0014 -0.0025 0.0005 -0.0294 ( 61.82%) -0.7862* H 14 s(100.00%) -1.0000 -0.0010 49. (0.00812) BD*( 1) O 15- H 16 ( 26.22%) 0.5121* O 15 s( 19.78%)p 4.05( 80.02%)d 0.01( 0.20%) 0.0000 -0.4443 0.0193 0.0020 0.6226 0.0071 -0.5595 -0.0090 -0.3134 -0.0341 0.0397 0.0030 -0.0029 -0.0050 0.0201 ( 73.78%) -0.8590* H 16 s(100.00%) -1.0000 0.0039 50. (0.00229) RY ( 1) C 1 s( 2.90%)p31.41( 91.20%)d 2.03( 5.90%) 0.0000 -0.0111 0.1697 0.0102 0.0115 0.6709 -0.0144 -0.6026 -0.0049 -0.3136 0.1501 0.0318 0.0516 -0.1597 0.0853 51. (0.00144) RY ( 2) C 1 s( 0.00%)p 1.00( 82.57%)d 0.21( 17.43%) 0.0000 0.0007 0.0001 0.0014 0.0005 0.0459 0.0074 0.4552 -0.0154 -0.7850 -0.1539 0.2231 0.1727 0.1038 0.2453 52. (0.00021) RY ( 3) C 1 s( 12.11%)p 5.34( 64.64%)d 1.92( 23.25%) 0.0000 -0.0096 0.3477 -0.0092 -0.0215 0.6093 0.0019 0.4391 -0.0008 0.2862 -0.2687 -0.1612 -0.0370 0.3325 -0.1496 53. (0.00013) RY ( 4) C 1 s( 53.31%)p 0.51( 27.05%)d 0.37( 19.64%) 0.0000 0.0072 0.6529 0.3268 0.0041 -0.3815 0.0114 -0.3044 0.0023 -0.1793 -0.1349 -0.0187 -0.0180 0.3899 -0.1598 54. (0.00003) RY ( 5) C 1 s( 18.17%)p 0.70( 12.63%)d 3.81( 69.20%) 55. (0.00001) RY ( 6) C 1 s( 5.27%)p 1.96( 10.32%)d16.02( 84.41%) 56. (0.00001) RY ( 7) C 1 s( 30.77%)p 0.21( 6.53%)d 2.04( 62.70%) 57. (0.00001) RY ( 8) C 1 s( 15.49%)p 0.17( 2.56%)d 5.29( 81.96%) 58. (0.00000) RY ( 9) C 1 s( 58.13%)p 0.04( 2.07%)d 0.68( 39.80%) 59. (0.00000) RY (10) C 1 s( 3.87%)p 0.19( 0.73%)d24.68( 95.40%) 60. (0.00412) RY ( 1) C 2 s( 0.09%)p99.99( 94.69%)d59.73( 5.23%) 0.0000 -0.0012 0.0283 -0.0084 0.0022 -0.0264 -0.0159 -0.3909 0.0201 0.8903 -0.0214 0.0194 0.1235 0.1058 0.1580 61. (0.00224) RY ( 2) C 2 s( 3.46%)p25.02( 86.58%)d 2.88( 9.96%) 0.0000 -0.0004 0.1850 -0.0191 0.0028 0.6023 0.0105 0.6365 -0.0009 0.3127 -0.0827 -0.0466 0.0213 -0.2950 0.0556 62. (0.00094) RY ( 3) C 2 s( 22.95%)p 2.65( 60.78%)d 0.71( 16.27%) 0.0000 -0.0150 0.4750 -0.0603 0.0006 0.5689 0.0009 -0.4922 0.0010 -0.2045 -0.2049 -0.1641 -0.0214 0.2283 -0.2030 63. (0.00061) RY ( 4) C 2 s( 68.01%)p 0.23( 15.65%)d 0.24( 16.34%) 0.0000 0.0097 0.8228 -0.0555 0.0065 -0.3915 0.0174 0.0526 0.0079 -0.0043 0.2906 0.0856 0.0754 -0.2459 0.0738 64. (0.00020) RY ( 5) C 2 s( 0.54%)p 2.78( 1.50%)d99.99( 97.97%) 0.0000 -0.0006 0.0733 -0.0030 0.0015 0.0176 -0.0031 -0.0296 0.0138 -0.1165 -0.5302 0.7669 0.1465 -0.0113 0.2980 65. (0.00012) RY ( 6) C 2 s( 3.54%)p 5.08( 18.00%)d22.14( 78.45%) 0.0000 -0.0098 -0.1162 0.1478 -0.0102 0.2486 0.0089 -0.2613 0.0243 -0.2218 0.3011 -0.1636 0.2407 -0.2775 0.7295 66. (0.00005) RY ( 7) C 2 s( 20.14%)p 0.33( 6.59%)d 3.64( 73.27%) 67. (0.00003) RY ( 8) C 2 s( 12.81%)p 0.95( 12.16%)d 5.86( 75.03%) 68. (0.00002) RY ( 9) C 2 s( 3.36%)p 0.17( 0.58%)d28.58( 96.06%) 69. (0.00000) RY (10) C 2 s( 65.10%)p 0.06( 3.75%)d 0.48( 31.15%) 70. (0.00685) RY ( 1) C 3 s( 8.31%)p10.80( 89.82%)d 0.22( 1.86%) 0.0000 0.0243 0.2848 0.0375 -0.0010 -0.3919 -0.0044 0.1978 0.0240 -0.8396 -0.0164 0.0939 -0.0566 -0.0032 0.0795 71. (0.00367) RY ( 2) C 3 s( 0.37%)p99.99( 91.19%)d22.85( 8.44%) 0.0000 0.0002 0.0590 -0.0145 -0.0022 -0.4693 0.0087 -0.8302 -0.0015 0.0475 -0.0235 0.1791 0.2195 -0.0588 -0.0135 72. (0.00246) RY ( 3) C 3 s( 2.25%)p41.01( 92.24%)d 2.45( 5.51%) 0.0000 0.0061 0.1478 -0.0246 0.0164 0.7423 -0.0059 -0.4594 -0.0035 -0.4001 0.1237 -0.0852 -0.0352 -0.0853 0.1550 73. (0.00128) RY ( 4) C 3 s( 0.12%)p60.88( 7.30%)d99.99( 92.58%) 0.0000 -0.0002 0.0340 -0.0067 -0.0155 -0.1888 -0.0136 -0.1860 0.0032 0.0486 -0.2008 -0.5705 -0.7273 -0.1732 0.0325 74. (0.00093) RY ( 5) C 3 s( 0.06%)p54.08( 3.37%)d99.99( 96.57%) 0.0000 -0.0057 0.0231 0.0075 0.0088 -0.0280 -0.0082 0.0228 -0.0331 0.1766 0.1206 0.5215 -0.3910 -0.0202 0.7251 75. (0.00078) RY ( 6) C 3 s( 4.79%)p 0.30( 1.44%)d19.56( 93.76%) 0.0000 -0.0001 0.2183 0.0172 0.0100 0.0999 -0.0061 -0.0273 0.0369 0.0469 0.1402 0.5194 -0.4456 -0.1489 -0.6538 76. (0.00041) RY ( 7) C 3 s( 0.45%)p 4.81( 2.14%)d99.99( 97.41%) 0.0000 -0.0014 0.0604 0.0283 -0.0024 -0.0011 -0.0171 0.1354 -0.0029 0.0529 -0.0763 0.0081 0.2181 -0.9563 0.0781 77. (0.00036) RY ( 8) C 3 s( 0.37%)p 8.04( 3.01%)d99.99( 96.61%) 0.0000 0.0004 0.0436 0.0429 0.0152 -0.1639 -0.0018 0.0201 0.0007 0.0513 0.9458 -0.2589 0.0004 -0.0672 0.0059 78. (0.00012) RY ( 9) C 3 s( 89.81%)p 0.07( 6.36%)d 0.04( 3.82%) 0.0000 -0.0040 0.7677 -0.5557 -0.0010 0.0035 0.0048 0.0772 0.0089 0.2399 -0.0467 -0.1041 0.1124 0.0901 0.0668 79. (0.00003) RY (10) C 3 s( 93.48%)p 0.04( 3.45%)d 0.03( 3.07%) 80. (0.00381) RY ( 1) C 4 s( 0.38%)p99.99( 94.08%)d14.68( 5.55%) 0.0000 -0.0036 0.0603 -0.0112 -0.0029 0.0467 -0.0198 -0.5775 0.0167 0.7774 0.0174 -0.0297 0.0852 0.1657 0.1398 81. (0.00227) RY ( 2) C 4 s( 6.53%)p13.23( 86.44%)d 1.08( 7.03%) 0.0000 -0.0017 0.2542 -0.0264 -0.0026 -0.6339 0.0060 0.5191 -0.0002 0.4393 0.0945 0.0117 0.0368 -0.2388 0.0534 82. (0.00105) RY ( 3) C 4 s( 10.69%)p 6.83( 73.01%)d 1.52( 16.30%) 0.0000 -0.0172 0.3229 -0.0484 0.0014 -0.5984 -0.0012 -0.4945 -0.0032 -0.3570 0.2092 0.0707 -0.0688 0.2281 -0.2397 83. (0.00054) RY ( 4) C 4 s( 74.34%)p 0.14( 10.63%)d 0.20( 15.03%) 0.0000 0.0066 0.8597 -0.0648 -0.0067 0.3095 0.0183 -0.0406 0.0123 -0.0912 -0.2709 -0.0757 0.0426 -0.2309 0.1265 84. (0.00021) RY ( 5) C 4 s( 0.10%)p 7.47( 0.73%)d99.99( 99.18%) 0.0000 0.0008 0.0202 0.0237 0.0002 0.0638 0.0009 -0.0210 0.0041 -0.0522 0.5202 -0.8338 -0.0545 -0.1131 0.1004 85. (0.00019) RY ( 6) C 4 s( 0.97%)p 8.91( 8.63%)d93.40( 90.40%) 0.0000 0.0062 0.0721 -0.0667 0.0034 0.1289 0.0013 0.1291 -0.0285 0.2284 -0.1889 -0.2346 -0.2058 0.1305 -0.8683 86. (0.00005) RY ( 7) C 4 s( 4.86%)p 3.13( 15.18%)d16.47( 79.96%) 87. (0.00004) RY ( 8) C 4 s( 36.40%)p 0.21( 7.71%)d 1.54( 55.89%) 88. (0.00001) RY ( 9) C 4 s( 12.40%)p 0.09( 1.07%)d 6.97( 86.52%) 89. (0.00000) RY (10) C 4 s( 53.34%)p 0.05( 2.80%)d 0.82( 43.86%) 90. (0.00240) RY ( 1) C 5 s( 2.27%)p40.43( 91.75%)d 2.63( 5.98%) 0.0000 -0.0125 0.1500 -0.0073 -0.0132 -0.6570 -0.0147 -0.5982 -0.0095 -0.3571 -0.1319 -0.0464 0.0559 -0.1670 0.0959 91. (0.00133) RY ( 2) C 5 s( 0.00%)p 1.00( 79.23%)d 0.26( 20.76%) 0.0000 0.0000 0.0042 0.0020 0.0007 0.0744 -0.0089 -0.5132 0.0132 0.7233 -0.1828 0.2314 -0.1117 -0.1285 -0.3028 92. (0.00019) RY ( 3) C 5 s( 4.44%)p17.35( 76.97%)d 4.19( 18.59%) 0.0000 -0.0115 0.2063 0.0411 0.0207 -0.6799 0.0010 0.4179 -0.0033 0.3638 0.2455 0.2089 -0.0162 0.2680 -0.0996 93. (0.00017) RY ( 4) C 5 s( 55.20%)p 0.29( 15.80%)d 0.53( 28.99%) 0.0000 0.0054 0.7017 -0.2443 0.0007 0.2728 0.0125 -0.2317 0.0055 -0.1726 0.2333 0.0783 -0.0283 0.4344 -0.1997 94. (0.00003) RY ( 5) C 5 s( 29.88%)p 0.40( 11.88%)d 1.95( 58.24%) 95. (0.00001) RY ( 6) C 5 s( 16.05%)p 0.69( 11.02%)d 4.54( 72.94%) 96. (0.00001) RY ( 7) C 5 s( 33.43%)p 0.29( 9.54%)d 1.71( 57.03%) 97. (0.00000) RY ( 8) C 5 s( 40.57%)p 0.05( 1.86%)d 1.42( 57.56%) 98. (0.00000) RY ( 9) C 5 s( 17.28%)p 0.08( 1.45%)d 4.70( 81.27%) 99. (0.00000) RY (10) C 5 s( 0.89%)p 0.88( 0.78%)d99.99( 98.32%) 100. (0.00071) RY ( 1) H 6 s(100.00%) -0.0003 1.0000 101. (0.00203) RY ( 1) H 7 s(100.00%) -0.0026 1.0000 102. (0.00089) RY ( 1) H 8 s(100.00%) -0.0010 1.0000 103. (0.00152) RY ( 1) H 9 s(100.00%) -0.0022 1.0000 104. (0.00185) RY ( 1) H 10 s(100.00%) -0.0025 1.0000 105. (0.00214) RY ( 1) C 11 s( 7.01%)p12.81( 89.74%)d 0.46( 3.25%) 0.0000 -0.0081 0.2645 -0.0004 -0.0095 -0.4685 0.0088 0.4658 0.0032 0.6788 0.1490 -0.0191 -0.0813 -0.0099 0.0568 106. (0.00202) RY ( 2) C 11 s( 2.91%)p30.18( 87.79%)d 3.20( 9.30%) 0.0000 -0.0045 0.1705 0.0024 0.0170 0.8186 0.0039 0.2541 0.0037 0.3780 -0.2953 0.0004 -0.0658 -0.0102 0.0374 107. (0.00050) RY ( 3) C 11 s( 49.47%)p 0.95( 47.09%)d 0.07( 3.44%) 0.0000 -0.0118 0.7031 0.0158 -0.0010 0.0166 -0.0105 0.4105 0.0005 -0.5495 0.0828 0.0242 0.0508 -0.1236 -0.0954 108. (0.00024) RY ( 4) C 11 s( 0.58%)p11.82( 6.85%)d99.99( 92.57%) 0.0000 0.0057 0.0708 -0.0274 0.0021 0.0043 -0.0017 -0.1581 -0.0256 0.2068 -0.0175 -0.0403 0.4798 -0.2567 -0.7923 109. (0.00007) RY ( 5) C 11 s( 40.59%)p 1.34( 54.46%)d 0.12( 4.95%) 110. (0.00002) RY ( 6) C 11 s( 0.64%)p16.43( 10.53%)d99.99( 88.82%) 111. (0.00002) RY ( 7) C 11 s( 6.75%)p 0.04( 0.27%)d13.77( 92.98%) 112. (0.00001) RY ( 8) C 11 s( 2.71%)p 0.19( 0.50%)d35.78( 96.79%) 113. (0.00001) RY ( 9) C 11 s( 2.98%)p 0.29( 0.86%)d32.29( 96.16%) 114. (0.00000) RY (10) C 11 s( 86.43%)p 0.03( 2.17%)d 0.13( 11.40%) 115. (0.00098) RY ( 1) H 12 s(100.00%) -0.0007 1.0000 116. (0.00116) RY ( 1) H 13 s(100.00%) -0.0009 1.0000 117. (0.00099) RY ( 1) H 14 s(100.00%) -0.0010 1.0000 118. (0.00177) RY ( 1) O 15 s( 0.09%)p99.99( 93.89%)d66.33( 6.01%) 0.0000 0.0010 0.0297 -0.0049 -0.0066 -0.7229 -0.0034 -0.6452 0.0005 0.0073 0.0542 0.1796 0.1561 0.0172 -0.0166 119. (0.00148) RY ( 2) O 15 s( 19.51%)p 3.51( 68.51%)d 0.61( 11.98%) 0.0000 0.0024 0.4414 -0.0154 -0.0044 -0.5343 0.0034 0.6269 0.0015 -0.0808 0.0719 0.2281 -0.2489 -0.0256 -0.0004 120. (0.00036) RY ( 3) O 15 s( 56.17%)p 0.74( 41.81%)d 0.04( 2.02%) 0.0000 -0.0062 0.7409 -0.1127 -0.0006 0.2299 0.0039 -0.2037 -0.0024 0.5690 0.0066 -0.0361 0.0903 0.0756 0.0707 121. (0.00002) RY ( 4) O 15 s( 15.54%)p 1.46( 22.71%)d 3.97( 61.75%) 122. (0.00001) RY ( 5) O 15 s( 9.49%)p 1.34( 12.69%)d 8.20( 77.81%) 123. (0.00001) RY ( 6) O 15 s( 5.82%)p 1.21( 7.04%)d14.98( 87.14%) 124. (0.00000) RY ( 7) O 15 s( 30.07%)p 0.83( 24.85%)d 1.50( 45.08%) 125. (0.00000) RY ( 8) O 15 s( 39.92%)p 0.06( 2.44%)d 1.44( 57.64%) 126. (0.00000) RY ( 9) O 15 s( 5.68%)p 1.97( 11.17%)d14.64( 83.15%) 127. (0.00000) RY (10) O 15 s( 17.74%)p 0.87( 15.35%)d 3.77( 66.91%) 128. (0.00146) RY ( 1) H 16 s(100.00%) 0.0039 1.0000 129. (0.00119) RY ( 1) H 17 s(100.00%) -0.0013 1.0000 130. (0.00182) RY ( 1) H 18 s(100.00%) -0.0027 1.0000 131. (0.00076) RY ( 1) H 19 s(100.00%) -0.0002 1.0000 132. (0.00085) RY ( 1) H 20 s(100.00%) -0.0008 1.0000 133. (0.00149) RY ( 1) H 21 s(100.00%) -0.0021 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 8. LP ( 1) O 15 -- -- 51.0 312.5 -- -- -- -- 9. LP ( 2) O 15 -- -- 90.9 47.1 -- -- -- -- 14. BD ( 1) C 2- C 3 75.1 147.2 74.7 145.7 1.5 -- -- -- 17. BD ( 1) C 3- C 4 107.5 211.5 106.4 211.0 1.3 71.7 33.0 1.7 19. BD ( 1) C 3- O 15 2.6 60.9 3.0 90.7 1.5 177.1 203.7 1.8 29. BD ( 1) O 15- H 16 72.9 137.8 69.5 138.0 3.5 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 8. LP ( 1) O 15 34. BD*( 1) C 2- C 3 1.07 0.88 0.027 8. LP ( 1) O 15 37. BD*( 1) C 3- C 4 0.55 0.87 0.020 8. LP ( 1) O 15 38. BD*( 1) C 3- C 11 2.09 0.87 0.038 8. LP ( 1) O 15 70. RY ( 1) C 3 3.41 1.44 0.063 9. LP ( 2) O 15 37. BD*( 1) C 3- C 4 7.31 0.66 0.062 9. LP ( 2) O 15 38. BD*( 1) C 3- C 11 4.08 0.66 0.046 9. LP ( 2) O 15 41. BD*( 1) C 4- H 9 0.96 0.73 0.024 9. LP ( 2) O 15 48. BD*( 1) C 11- H 14 0.63 0.73 0.019 9. LP ( 2) O 15 73. RY ( 4) C 3 0.95 2.41 0.043 10. BD ( 1) C 1- C 2 34. BD*( 1) C 2- C 3 0.50 0.89 0.019 10. BD ( 1) C 1- C 2 37. BD*( 1) C 3- C 4 1.60 0.88 0.033 10. BD ( 1) C 1- C 2 71. RY ( 2) C 3 0.71 1.48 0.029 11. BD ( 1) C 1- H 19 34. BD*( 1) C 2- C 3 3.33 0.84 0.047 12. BD ( 1) C 1- H 20 36. BD*( 1) C 2- H 18 2.23 0.92 0.040 12. BD ( 1) C 1- H 20 60. RY ( 1) C 2 0.70 1.48 0.029 13. BD ( 1) C 1- H 21 35. BD*( 1) C 2- H 17 2.56 0.90 0.043 13. BD ( 1) C 1- H 21 60. RY ( 1) C 2 0.58 1.47 0.026 14. BD ( 1) C 2- C 3 31. BD*( 1) C 1- H 19 1.04 0.97 0.028 14. BD ( 1) C 2- C 3 38. BD*( 1) C 3- C 11 0.52 0.88 0.019 14. BD ( 1) C 2- C 3 40. BD*( 1) C 4- C 5 2.09 0.90 0.039 14. BD ( 1) C 2- C 3 46. BD*( 1) C 11- H 12 1.60 0.95 0.035 14. BD ( 1) C 2- C 3 49. BD*( 1) O 15- H 16 1.81 0.94 0.037 14. BD ( 1) C 2- C 3 50. RY ( 1) C 1 1.01 1.38 0.033 14. BD ( 1) C 2- C 3 81. RY ( 2) C 4 1.36 1.42 0.039 14. BD ( 1) C 2- C 3 105. RY ( 1) C 11 0.94 1.34 0.032 14. BD ( 1) C 2- C 3 119. RY ( 2) O 15 0.96 1.81 0.037 15. BD ( 1) C 2- H 17 33. BD*( 1) C 1- H 21 2.46 0.93 0.043 15. BD ( 1) C 2- H 17 39. BD*( 1) C 3- O 15 3.95 0.75 0.049 15. BD ( 1) C 2- H 17 51. RY ( 2) C 1 0.60 1.40 0.026 16. BD ( 1) C 2- H 18 32. BD*( 1) C 1- H 20 2.74 0.91 0.044 16. BD ( 1) C 2- H 18 38. BD*( 1) C 3- C 11 3.34 0.82 0.047 16. BD ( 1) C 2- H 18 39. BD*( 1) C 3- O 15 0.70 0.74 0.020 16. BD ( 1) C 2- H 18 51. RY ( 2) C 1 0.59 1.40 0.026 17. BD ( 1) C 3- C 4 30. BD*( 1) C 1- C 2 2.09 0.91 0.039 17. BD ( 1) C 3- C 4 34. BD*( 1) C 2- C 3 0.50 0.89 0.019 17. BD ( 1) C 3- C 4 43. BD*( 1) C 5- H 6 1.14 0.96 0.030 17. BD ( 1) C 3- C 4 47. BD*( 1) C 11- H 13 1.54 0.97 0.035 17. BD ( 1) C 3- C 4 61. RY ( 2) C 2 1.19 1.45 0.037 17. BD ( 1) C 3- C 4 90. RY ( 1) C 5 0.98 1.34 0.032 17. BD ( 1) C 3- C 4 106. RY ( 2) C 11 1.02 1.42 0.034 17. BD ( 1) C 3- C 4 118. RY ( 1) O 15 0.69 1.58 0.029 18. BD ( 1) C 3- C 11 34. BD*( 1) C 2- C 3 0.56 0.90 0.020 18. BD ( 1) C 3- C 11 36. BD*( 1) C 2- H 18 1.36 0.98 0.033 18. BD ( 1) C 3- C 11 42. BD*( 1) C 4- H 10 1.32 0.98 0.032 18. BD ( 1) C 3- C 11 47. BD*( 1) C 11- H 13 0.56 0.98 0.021 18. BD ( 1) C 3- C 11 60. RY ( 1) C 2 0.93 1.54 0.034 18. BD ( 1) C 3- C 11 80. RY ( 1) C 4 1.19 1.55 0.038 19. BD ( 1) C 3- O 15 35. BD*( 1) C 2- H 17 1.22 1.16 0.034 19. BD ( 1) C 3- O 15 41. BD*( 1) C 4- H 9 1.02 1.15 0.031 19. BD ( 1) C 3- O 15 48. BD*( 1) C 11- H 14 1.08 1.15 0.031 20. BD ( 1) C 4- C 5 34. BD*( 1) C 2- C 3 1.50 0.89 0.033 20. BD ( 1) C 4- C 5 72. RY ( 3) C 3 0.90 1.49 0.033 21. BD ( 1) C 4- H 9 39. BD*( 1) C 3- O 15 4.37 0.75 0.051 21. BD ( 1) C 4- H 9 44. BD*( 1) C 5- H 7 2.68 0.90 0.044 21. BD ( 1) C 4- H 9 91. RY ( 2) C 5 0.57 1.45 0.026 22. BD ( 1) C 4- H 10 38. BD*( 1) C 3- C 11 3.11 0.83 0.045 22. BD ( 1) C 4- H 10 45. BD*( 1) C 5- H 8 2.85 0.90 0.045 22. BD ( 1) C 4- H 10 70. RY ( 1) C 3 0.56 1.40 0.025 22. BD ( 1) C 4- H 10 91. RY ( 2) C 5 0.57 1.45 0.026 23. BD ( 1) C 5- H 6 37. BD*( 1) C 3- C 4 3.25 0.84 0.047 24. BD ( 1) C 5- H 7 41. BD*( 1) C 4- H 9 2.43 0.92 0.042 24. BD ( 1) C 5- H 7 80. RY ( 1) C 4 0.58 1.50 0.026 25. BD ( 1) C 5- H 8 42. BD*( 1) C 4- H 10 2.16 0.93 0.040 25. BD ( 1) C 5- H 8 80. RY ( 1) C 4 0.74 1.50 0.030 26. BD ( 1) C 11- H 12 34. BD*( 1) C 2- C 3 2.81 0.85 0.044 27. BD ( 1) C 11- H 13 37. BD*( 1) C 3- C 4 2.83 0.84 0.043 27. BD ( 1) C 11- H 13 39. BD*( 1) C 3- O 15 0.60 0.76 0.019 27. BD ( 1) C 11- H 13 70. RY ( 1) C 3 0.52 1.41 0.024 28. BD ( 1) C 11- H 14 39. BD*( 1) C 3- O 15 4.27 0.76 0.051 29. BD ( 1) O 15- H 16 34. BD*( 1) C 2- C 3 2.62 1.04 0.047 29. BD ( 1) O 15- H 16 70. RY ( 1) C 3 1.06 1.60 0.037 29. BD ( 1) O 15- H 16 74. RY ( 5) C 3 0.58 2.87 0.036 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H14O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.16405 2. CR ( 1) C 2 1.99999 -10.17358 3. CR ( 1) C 3 1.99999 -10.23467 4. CR ( 1) C 4 1.99999 -10.17678 5. CR ( 1) C 5 1.99999 -10.17714 6. CR ( 1) C 11 1.99999 -10.17335 7. CR ( 1) O 15 2.00000 -19.13426 8. LP ( 1) O 15 1.97804 -0.49394 70(v),38(v),34(v),37(v) 9. LP ( 2) O 15 1.95588 -0.27824 37(v),38(v),41(r),73(v) 48(r) 10. BD ( 1) C 1- C 2 1.99059 -0.49817 37(v),71(v),34(g) 11. BD ( 1) C 1- H 19 1.98909 -0.44957 34(v) 12. BD ( 1) C 1- H 20 1.99118 -0.45139 36(v),60(v) 13. BD ( 1) C 1- H 21 1.99061 -0.44557 35(v),60(v) 14. BD ( 1) C 2- C 3 1.97249 -0.50335 40(v),49(v),46(v),81(v) 31(v),50(v),119(v),105(v) 38(g) 15. BD ( 1) C 2- H 17 1.97872 -0.44965 39(v),33(v),51(v) 16. BD ( 1) C 2- H 18 1.97964 -0.44421 38(v),32(v),39(v),51(v) 17. BD ( 1) C 3- C 4 1.97886 -0.50428 30(v),47(v),61(v),43(v) 106(v),90(v),118(v),34(g) 18. BD ( 1) C 3- C 11 1.98434 -0.51477 36(v),42(v),80(v),60(v) 34(g),47(g) 19. BD ( 1) C 3- O 15 1.99032 -0.70035 35(v),48(v),41(v) 20. BD ( 1) C 4- C 5 1.99088 -0.50706 34(v),72(v) 21. BD ( 1) C 4- H 9 1.97804 -0.45298 39(v),44(v),91(v) 22. BD ( 1) C 4- H 10 1.98041 -0.44825 38(v),45(v),91(v),70(v) 23. BD ( 1) C 5- H 6 1.98901 -0.46064 37(v) 24. BD ( 1) C 5- H 7 1.99052 -0.46301 41(v),80(v) 25. BD ( 1) C 5- H 8 1.99136 -0.46387 42(v),80(v) 26. BD ( 1) C 11- H 12 1.98831 -0.46514 34(v) 27. BD ( 1) C 11- H 13 1.98886 -0.46067 37(v),39(v),70(v) 28. BD ( 1) C 11- H 14 1.98584 -0.46311 39(v) 29. BD ( 1) O 15- H 16 1.98891 -0.64872 34(v),70(v),74(v) ------ non-Lewis ---------------------------------- 30. BD*( 1) C 1- C 2 0.00688 0.40546 31. BD*( 1) C 1- H 19 0.00455 0.46774 32. BD*( 1) C 1- H 20 0.00759 0.46387 33. BD*( 1) C 1- H 21 0.00843 0.47981 34. BD*( 1) C 2- C 3 0.03155 0.38684 35. BD*( 1) C 2- H 17 0.01157 0.45746 36. BD*( 1) C 2- H 18 0.01303 0.46442 37. BD*( 1) C 3- C 4 0.03963 0.37889 38. BD*( 1) C 3- C 11 0.03184 0.37933 39. BD*( 1) C 3- O 15 0.03996 0.29916 40. BD*( 1) C 4- C 5 0.00693 0.39557 41. BD*( 1) C 4- H 9 0.01327 0.45272 42. BD*( 1) C 4- H 10 0.01264 0.46154 43. BD*( 1) C 5- H 6 0.00490 0.46024 44. BD*( 1) C 5- H 7 0.00977 0.45070 45. BD*( 1) C 5- H 8 0.00836 0.45443 46. BD*( 1) C 11- H 12 0.00701 0.44898 47. BD*( 1) C 11- H 13 0.00649 0.46472 48. BD*( 1) C 11- H 14 0.00758 0.45160 49. BD*( 1) O 15- H 16 0.00812 0.44116 50. RY ( 1) C 1 0.00229 0.87306 51. RY ( 2) C 1 0.00144 0.95426 52. RY ( 3) C 1 0.00021 1.02002 53. RY ( 4) C 1 0.00013 1.59527 54. RY ( 5) C 1 0.00003 1.85737 55. RY ( 6) C 1 0.00001 1.82532 56. RY ( 7) C 1 0.00001 2.47593 57. RY ( 8) C 1 0.00001 1.90728 58. RY ( 9) C 1 0.00000 3.21926 59. RY (10) C 1 0.00000 2.11531 60. RY ( 1) C 2 0.00412 1.02633 61. RY ( 2) C 2 0.00224 0.94726 62. RY ( 3) C 2 0.00094 1.16654 63. RY ( 4) C 2 0.00061 1.46044 64. RY ( 5) C 2 0.00020 1.93398 65. RY ( 6) C 2 0.00012 1.91966 66. RY ( 7) C 2 0.00005 2.50804 67. RY ( 8) C 2 0.00003 2.20268 68. RY ( 9) C 2 0.00002 2.06799 69. RY (10) C 2 0.00000 3.37283 70. RY ( 1) C 3 0.00685 0.94767 71. RY ( 2) C 3 0.00367 0.98023 72. RY ( 3) C 3 0.00246 0.98558 73. RY ( 4) C 3 0.00128 2.13436 74. RY ( 5) C 3 0.00093 2.21673 75. RY ( 6) C 3 0.00078 2.22620 76. RY ( 7) C 3 0.00041 2.09019 77. RY ( 8) C 3 0.00036 2.10360 78. RY ( 9) C 3 0.00012 2.73315 79. RY (10) C 3 0.00003 3.21781 80. RY ( 1) C 4 0.00381 1.03237 81. RY ( 2) C 4 0.00227 0.92104 82. RY ( 3) C 4 0.00105 1.03168 83. RY ( 4) C 4 0.00054 1.50359 84. RY ( 5) C 4 0.00021 1.91726 85. RY ( 6) C 4 0.00019 2.05863 86. RY ( 7) C 4 0.00005 1.90786 87. RY ( 8) C 4 0.00004 2.82944 88. RY ( 9) C 4 0.00001 2.18683 89. RY (10) C 4 0.00000 3.15859 90. RY ( 1) C 5 0.00240 0.83686 91. RY ( 2) C 5 0.00133 0.99737 92. RY ( 3) C 5 0.00019 0.87462 93. RY ( 4) C 5 0.00017 1.62032 94. RY ( 5) C 5 0.00003 1.86291 95. RY ( 6) C 5 0.00001 1.99922 96. RY ( 7) C 5 0.00001 2.32498 97. RY ( 8) C 5 0.00000 2.81411 98. RY ( 9) C 5 0.00000 2.47820 99. RY (10) C 5 0.00000 1.88914 100. RY ( 1) H 6 0.00071 0.65553 101. RY ( 1) H 7 0.00203 0.68752 102. RY ( 1) H 8 0.00089 0.70141 103. RY ( 1) H 9 0.00152 0.68603 104. RY ( 1) H 10 0.00185 0.69577 105. RY ( 1) C 11 0.00214 0.84057 106. RY ( 2) C 11 0.00202 0.91653 107. RY ( 3) C 11 0.00050 1.02619 108. RY ( 4) C 11 0.00024 1.96756 109. RY ( 5) C 11 0.00007 1.16058 110. RY ( 6) C 11 0.00002 1.94230 111. RY ( 7) C 11 0.00002 2.07508 112. RY ( 8) C 11 0.00001 2.01694 113. RY ( 9) C 11 0.00001 2.14788 114. RY (10) C 11 0.00000 3.78758 115. RY ( 1) H 12 0.00098 0.71450 116. RY ( 1) H 13 0.00116 0.71270 117. RY ( 1) H 14 0.00099 0.67526 118. RY ( 1) O 15 0.00177 1.07366 119. RY ( 2) O 15 0.00148 1.30698 120. RY ( 3) O 15 0.00036 1.74608 121. RY ( 4) O 15 0.00002 1.85486 122. RY ( 5) O 15 0.00001 1.92189 123. RY ( 6) O 15 0.00001 2.03636 124. RY ( 7) O 15 0.00000 2.20566 125. RY ( 8) O 15 0.00000 2.74395 126. RY ( 9) O 15 0.00000 2.22631 127. RY (10) O 15 0.00000 2.31482 128. RY ( 1) H 16 0.00146 0.72429 129. RY ( 1) H 17 0.00119 0.68928 130. RY ( 1) H 18 0.00182 0.70022 131. RY ( 1) H 19 0.00076 0.66786 132. RY ( 1) H 20 0.00085 0.71193 133. RY ( 1) H 21 0.00149 0.69438 ------------------------------- Total Lewis 57.65184 ( 99.3997%) Valence non-Lewis 0.28010 ( 0.4829%) Rydberg non-Lewis 0.06805 ( 0.1173%) ------------------------------- Total unit 1 58.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 15 2 END BOND S 1 2 S 1 19 S 1 20 S 1 21 S 2 3 S 2 17 S 2 18 S 3 4 S 3 11 S 3 15 S 4 5 S 4 9 S 4 10 S 5 6 S 5 7 S 5 8 S 11 12 S 11 13 S 11 14 S 15 16 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 3313059 words of 99934319 available 12 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 12 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.34816, f(w)=0.82424 converged after 33 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.34816 0.01014 0.82424 0.86294 0.86294 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3. C 0 1 0 1 0 0 0 0 0 0 1 0 0 0 1 0 0 4. C 0 0 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 5. C 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 11. C 0 0 1 0 0 0 0 0 0 0 0 1 1 1 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 15. O 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2 1 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 17. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 ---- --- --- --- --- 1. C 0 1 1 1 2. C 1 0 0 0 3. C 0 0 0 0 4. C 0 0 0 0 5. C 0 0 0 0 6. H 0 0 0 0 7. H 0 0 0 0 8. H 0 0 0 0 9. H 0 0 0 0 10. H 0 0 0 0 11. C 0 0 0 0 12. H 0 0 0 0 13. H 0 0 0 0 14. H 0 0 0 0 15. O 0 0 0 0 16. H 0 0 0 0 17. H 0 0 0 0 18. H 0 0 0 0 19. H 0 0 0 0 20. H 0 0 0 0 21. H 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 84.86 2 (2) 1.34 ( C 3- C 11), C 3- O 15, C 11, ( O 15) 3 1.16 ( C 3- C 4), C 3- O 15, C 4, ( O 15) 4 0.71 C 3- C 11, ( C 3- O 15), ( C 11- H 14), O 15 5 0.66 C 2- C 3, ( C 2- H 17), ( C 3- O 15), O 15 6 0.63 C 3- C 4, ( C 3- O 15), ( C 4- H 9), O 15 7 0.61 C 4- C 5, ( C 4- H 10), ( C 5- H 8), H 8 8 0.57 C 1- C 2, ( C 1- H 20), ( C 2- H 18), H 20 9 0.51 C 4- C 5, ( C 4- H 9), ( C 5- H 7), H 9 10 0.48 C 1- C 2, ( C 1- H 21), ( C 2- H 17), H 17 11 0.48 C 4- C 5, ( C 4- H 9), ( C 5- H 7), H 7 12 0.44 ( C 2- C 3), C 3- O 15, C 2, ( O 15) 13 0.42 ( C 2- C 3), C 3- O 15, ( O 15- H 16), H 16 14 0.41 C 1- C 2, ( C 1- H 21), ( C 2- H 17), H 21 15 0.39 ( C 2- C 3), C 3- C 11, ( C 11- H 12), C 2 16 0.38 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 17 0.37 ( C 3- C 4), C 3- C 11, ( C 11- H 13), C 4 18 0.37 ( C 3- C 4), C 4- C 5, ( C 5- H 6), C 3 19 0.37 ( C 2- C 3), C 3- C 11, ( C 11- H 12), H 12 20 0.36 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 21 0.36 ( C 3- C 4), C 3- C 11, ( C 11- H 13), H 13 22 0.36 C 1- C 2, ( C 1- H 20), ( C 2- H 18), H 18 23 0.36 C 2- C 3, ( C 2- H 18), ( C 3- C 11), H 18 24 0.36 ( C 2- C 3), C 3- O 15, ( O 15- H 16), C 2 25 0.35 C 4- C 5, ( C 4- H 10), ( C 5- H 8), H 10 26 0.35 C 1- C 2, ( C 1- H 19), ( C 2- C 3), C 3 27 0.35 C 3- C 4, ( C 3- C 11), ( C 4- H 10), H 10 28 0.34 C 3- C 11, ( C 3- O 15), ( C 11- H 14), H 14 29 0.28 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 30 0.27 ( C 3- C 4), C 4- C 5, ( C 5- H 6), H 6 31 0.25 C 2- C 3, ( C 2- H 18), ( C 3- C 11), C 11 32 0.24 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 33 0.22 C 1- C 2, ( C 1- H 19), ( C 2- C 3), H 19 34 0.19 C 3- C 4, ( C 3- C 11), ( C 4- H 10), C 11 35 0.11 C 3- C 4, ( C 3- O 15), ( C 4- H 9), H 9 36 0.09 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0038 1.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0174 0.0143 0.9888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9804 --- 0.9595 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0371 --- 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.9888 0.0072 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9595 --- 0.9658 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0292 --- 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.9870 0.0181 1.0198 0.0000 0.0000 0.0000 0.9827 c 0.0000 0.0000 0.9658 --- 0.9917 0.0000 0.0000 0.0000 0.7526 i 0.0000 0.0000 0.0212 --- 0.0282 0.0000 0.0000 0.0000 0.2301 5. C t 0.0000 0.0000 0.0000 1.0198 0.0036 0.9936 0.9901 0.9904 0.0000 c 0.0000 0.0000 0.0000 0.9917 --- 0.7536 0.7657 0.7655 0.0000 i 0.0000 0.0000 0.0000 0.0282 --- 0.2400 0.2244 0.2248 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9936 0.0027 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7536 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2400 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.9901 0.0000 0.0048 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7657 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2244 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.9904 0.0000 0.0000 0.0061 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7655 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2248 0.0000 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.9827 0.0000 0.0000 0.0000 0.0000 0.0062 c 0.0000 0.0000 0.0000 0.7526 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2301 0.0000 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.9850 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7465 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2385 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 1.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0309 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 1.0117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7548 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2288 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.9845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7627 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2315 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.9911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9836 0.9845 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7548 0.7453 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2288 0.2392 3. C t 0.0000 1.0004 0.0000 0.0000 0.0000 1.0117 0.0000 0.0000 0.0000 c 0.0000 0.9695 0.0000 0.0000 0.0000 0.6299 0.0000 0.0000 0.0000 i 0.0000 0.0309 0.0000 0.0000 0.0000 0.3818 0.0000 0.0000 0.0000 4. C t 0.9850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2385 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0178 0.9925 0.9926 0.9895 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.7676 0.7513 0.7557 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.2249 0.2413 0.2339 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9925 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7676 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2249 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9926 0.0000 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7513 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2413 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9895 0.0000 0.0000 0.0034 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7557 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2339 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 0.0000 0.0000 0.0000 1.9907 0.9922 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.5203 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.4719 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9922 0.0042 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.5203 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.4719 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0057 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0072 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 ---- ------ ------ ------ 1. C t 0.9943 0.9907 0.9911 c 0.7627 0.7687 0.7469 i 0.2315 0.2220 0.2442 2. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 19. H t 0.0022 0.0000 0.0000 c --- 0.0000 0.0000 i --- 0.0000 0.0000 20. H t 0.0000 0.0057 0.0000 c 0.0000 --- 0.0000 i 0.0000 --- 0.0000 21. H t 0.0000 0.0000 0.0041 c 0.0000 0.0000 --- i 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9934 3.2587 0.7348 2. C 3.9743 3.4400 0.5343 3. C 3.9879 3.5247 0.4631 4. C 3.9745 3.4566 0.5179 5. C 3.9940 3.2765 0.7175 6. H 0.9936 0.7536 0.2400 7. H 0.9901 0.7657 0.2244 8. H 0.9904 0.7655 0.2248 9. H 0.9827 0.7526 0.2301 10. H 0.9850 0.7465 0.2385 11. C 3.9751 3.2441 0.7310 12. H 0.9925 0.7676 0.2249 13. H 0.9926 0.7513 0.2413 14. H 0.9895 0.7557 0.2339 15. O 2.0039 1.1502 0.8537 16. H 0.9922 0.5203 0.4719 17. H 0.9836 0.7548 0.2288 18. H 0.9845 0.7453 0.2392 19. H 0.9943 0.7627 0.2315 20. H 0.9907 0.7687 0.2220 21. H 0.9911 0.7469 0.2442 $NRTSTR STR ! Wgt = 84.86% LONE 15 2 END BOND S 1 2 S 1 19 S 1 20 S 1 21 S 2 3 S 2 17 S 2 18 S 3 4 S 3 11 S 3 15 S 4 5 S 4 9 S 4 10 S 5 6 S 5 7 S 5 8 S 11 12 S 11 13 S 11 14 S 15 16 END END $END Maximum scratch memory used by NBO was 3611368 words (27.55 MB) Maximum scratch memory used by G09NBO was 99568 words (0.76 MB) Read Unf file /scratch/webmo-13362/379090/Gau-9894.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title C6H14O 3-methyl-3-pentanol NAtoms= 21 NBasis= 133 NBsUse= 133 ICharg= 0 Multip= 1 NE= 58 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 21 LenBuf= 4000 N= 21 0 0 0 0 Recovered energy= -312.294966436 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C6H14O1\BESSELMAN\21-May-2019\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \C6H14O 3-methyl-3-pentanol\\0,1\C\C,1,1.532218608\C,2,1.542416227,1,1 15.5798747\C,3,1.549464319,2,108.7795771,1,-178.3302112,0\C,4,1.533186 154,3,115.6551071,2,171.6533094,0\H,5,1.095407432,4,110.4593941,3,-176 .8276236,0\H,5,1.096704145,4,111.153831,3,-58.18222737,0\H,5,1.0960587 74,4,112.5370199,3,63.38791546,0\H,4,1.098629229,3,108.7125537,2,-64.8 0720735,0\H,4,1.097408146,3,107.4485028,2,50.22235688,0\C,3,1.53689855 3,2,111.7815466,1,58.06587313,0\H,11,1.096901795,3,111.213398,2,-179.9 096905,0\H,11,1.093521475,3,110.6753296,2,-60.37121608,0\H,11,1.096350 618,3,111.2926375,2,60.29144506,0\O,3,1.439913269,2,105.0549311,1,-60. 85102592,0\H,15,0.969540456,3,107.6323955,2,170.6719247,0\H,2,1.098268 468,1,110.0647612,3,123.1028084,0\H,2,1.097565783,1,108.8598563,3,-120 .4249082,0\H,1,1.095925178,2,110.3341104,3,173.0200837,0\H,1,1.0958219 6,2,112.2395071,3,-67.41825018,0\H,1,1.093909592,2,110.5313564,3,53.40 928988,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-312.2949664\RMSD=6.48 5e-09\Dipole=0.2704094,0.4077357,0.3148329\Quadrupole=2.0057221,-1.377 349,-0.6283731,-0.5648299,0.1265641,-0.7624127\PG=C01 [X(C6H14O1)]\\@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 1 minutes 28.2 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 06:52:04 2019.