Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556360/Gau-21867.inp" -scrdir="/scratch/webmo-13362/556360/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21868. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --------------- C10H16O camphor --------------- 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 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 C 6 B6 5 A5 1 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 6 B9 5 A8 1 D7 0 H 6 B10 5 A9 1 D8 0 H 5 B11 1 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 4 B13 3 A12 2 D11 0 O 3 B14 2 A13 1 D12 0 C 2 B15 1 A14 5 D13 0 H 16 B16 2 A15 1 D14 0 H 16 B17 2 A16 1 D15 0 H 16 B18 2 A17 1 D16 0 C 1 B19 2 A18 3 D17 0 H 20 B20 1 A19 2 D18 0 H 20 B21 1 A20 2 D19 0 H 20 B22 1 A21 2 D20 0 C 1 B23 2 A22 3 D21 0 H 24 B24 1 A23 2 D22 0 H 24 B25 1 A24 2 D23 0 H 24 B26 1 A25 2 D24 0 Variables: B1 1.57245 B2 1.53611 B3 1.53902 B4 1.56671 B5 1.54785 B6 1.55975 B7 1.09527 B8 1.09529 B9 1.09418 B10 1.09512 B11 1.0947 B12 1.09546 B13 1.0959 B14 1.21201 B15 1.51833 B16 1.09518 B17 1.09553 B18 1.09602 B19 1.53783 B20 1.09629 B21 1.09732 B22 1.09269 B23 1.54075 B24 1.09696 B25 1.09604 B26 1.09421 A1 100.53249 A2 106.56337 A3 93.78598 A4 102.78356 A5 102.77599 A6 111.9464 A7 112.95873 A8 111.70669 A9 111.52917 A10 114.89399 A11 109.76191 A12 110.80547 A13 126.77647 A14 119.76528 A15 110.26313 A16 111.44158 A17 111.38298 A18 114.42386 A19 110.5954 A20 110.00996 A21 113.80751 A22 113.40206 A23 110.458 A24 110.46857 A25 113.71579 D1 -33.99346 D2 53.09593 D3 55.35956 D4 -36.92191 D5 120.86276 D6 -118.65298 D7 82.83127 D8 -157.63161 D9 -179.83345 D10 119.83824 D11 -122.25045 D12 146.80759 D13 178.819 D14 -174.70758 D15 -55.99323 D16 65.06261 D17 171.30718 D18 69.45858 D19 -172.25638 D20 -51.6252 D21 -65.11737 D22 168.46009 D23 -73.02031 D24 47.29018 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 1.572452 3 6 0 1.510228 0.000000 1.853242 4 6 0 2.165139 -0.824758 0.730991 5 6 0 0.938718 -1.250070 -0.103449 6 6 0 0.184869 -2.314379 0.730089 7 6 0 -0.419496 -1.474105 1.896920 8 1 0 -1.511950 -1.545470 1.929661 9 1 0 -0.053975 -1.785259 2.881422 10 1 0 -0.595558 -2.809102 0.144073 11 1 0 0.860903 -3.099031 1.085881 12 1 0 1.177753 -1.563580 -1.124693 13 1 0 2.875367 -0.200048 0.178410 14 1 0 2.733770 -1.664557 1.146189 15 8 0 2.075126 0.531462 2.784587 16 6 0 -0.769546 1.070027 2.326225 17 1 0 -0.588318 0.980343 3.402571 18 1 0 -0.451568 2.075666 2.029968 19 1 0 -1.848111 0.984750 2.151079 20 6 0 -1.384128 -0.211624 -0.635868 21 1 0 -2.023642 0.662743 -0.467460 22 1 0 -1.283494 -0.336780 -1.721371 23 1 0 -1.916341 -1.085841 -0.253164 24 6 0 0.594961 1.282752 -0.611958 25 1 0 0.761247 1.152616 -1.688403 26 1 0 -0.097834 2.123113 -0.488985 27 1 0 1.546255 1.584252 -0.163138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.572452 0.000000 3 C 2.390669 1.536110 0.000000 4 C 2.429486 2.464977 1.539020 0.000000 5 C 1.566706 2.291835 2.391221 1.543143 0.000000 6 C 2.433836 2.469838 2.893856 2.477992 1.547846 7 C 2.438702 1.566602 2.428730 2.908845 2.428253 8 H 2.897941 2.191362 3.395273 3.934110 3.197901 9 H 3.390082 2.214377 2.586704 3.235952 3.190818 10 H 2.875153 3.207181 3.904696 3.450151 2.201329 11 H 3.394743 3.252983 3.257984 2.645618 2.199822 12 H 2.257614 3.332638 3.379856 2.228083 1.094699 13 H 2.887833 3.201735 2.169950 1.095460 2.220946 14 H 3.399705 3.228923 2.183512 1.095898 2.226119 15 O 3.513193 2.461274 1.212008 2.462659 3.578551 16 C 2.673664 1.518332 2.562428 3.840229 3.768863 17 H 3.589524 2.157899 2.786645 4.239960 4.427049 18 H 2.938209 2.172930 2.861515 4.116668 4.188661 19 H 3.002064 2.172569 3.512390 4.625705 4.224184 20 C 1.537831 2.614818 3.823317 3.852472 2.599510 21 H 2.180109 2.948830 4.279384 4.603785 3.544987 22 H 2.173453 3.551063 4.549304 4.259727 2.896549 23 H 2.217094 2.860819 4.166218 4.206567 2.863694 24 C 1.540754 2.602129 2.925812 2.951368 2.606134 25 H 2.181450 3.541355 3.799045 3.425549 2.883829 26 H 2.180892 2.960862 3.546760 3.911437 3.549851 27 H 2.219769 2.813011 2.564555 2.643070 2.899318 6 7 8 9 10 6 C 0.000000 7 C 1.559747 0.000000 8 H 2.215713 1.095272 0.000000 9 H 2.228283 1.095293 1.757567 0.000000 10 H 1.094181 2.210359 2.371679 2.972313 0.000000 11 H 1.095120 2.222069 2.959044 2.405611 1.758504 12 H 2.233772 3.418970 4.069878 4.197053 2.511120 13 H 3.466053 3.928437 4.911780 4.289547 4.342311 14 H 2.663138 3.246992 4.319045 3.285898 3.660416 15 O 3.986583 3.321654 4.232217 3.147958 5.026354 16 C 3.861704 2.603736 2.747590 2.995487 4.454178 17 H 4.312212 2.884407 3.066317 2.864555 4.997776 18 H 4.622471 3.552408 3.774534 3.973638 5.238158 19 H 4.127526 2.855084 2.562039 3.380130 4.471049 20 C 2.957899 2.989881 2.894377 4.076391 2.824366 21 H 3.895498 3.567871 3.299125 4.592093 3.803565 22 H 3.475147 3.889992 3.852682 4.979510 3.172620 23 H 2.625105 2.648425 2.267050 3.712577 2.207237 24 C 3.861168 3.863140 4.347153 4.694413 4.328070 25 H 4.266306 4.598734 5.053462 5.493541 4.571006 26 H 4.610575 4.328509 4.616067 5.161099 4.997524 27 H 4.224991 4.178704 4.850524 4.814945 4.897275 11 12 13 14 15 11 H 0.000000 12 H 2.710100 0.000000 13 H 3.644951 2.537556 0.000000 14 H 2.359869 2.754686 1.761088 0.000000 15 O 4.188128 4.525147 2.822703 2.817917 0.000000 16 C 4.645197 4.757803 4.417192 4.598222 2.931263 17 H 4.910050 5.485133 4.877054 4.808641 2.770800 18 H 5.421381 5.084357 4.435722 4.991664 3.055846 19 H 5.015044 5.136197 5.254180 5.387231 3.999823 20 C 4.042487 2.937681 4.336644 4.716336 4.921192 21 H 4.988428 3.954416 5.016158 5.536530 5.233827 22 H 4.484321 2.814036 4.574274 5.111194 5.686636 23 H 3.682263 3.249802 4.891967 4.890463 5.270238 24 C 4.706740 2.950280 2.832601 4.043787 3.780455 25 H 5.077704 2.805168 3.127969 4.456705 4.703163 26 H 5.538065 3.952589 3.831764 5.003821 4.239267 27 H 4.895191 3.311983 2.250982 3.698553 3.174454 16 17 18 19 20 16 C 0.000000 17 H 1.095175 0.000000 18 H 1.095531 1.761384 0.000000 19 H 1.096016 1.775761 1.776260 0.000000 20 C 3.285473 4.285218 3.634288 3.068170 0.000000 21 H 3.089225 4.139827 3.271837 2.644097 1.096293 22 H 4.315818 5.335998 4.537020 4.130510 1.097319 23 H 3.551922 4.404221 4.165739 3.173703 1.092688 24 C 3.246544 4.196194 2.950205 3.700240 2.480025 25 H 4.297369 5.269632 4.018609 4.645272 2.751657 26 H 3.079869 4.085427 2.544112 3.365900 2.669668 27 H 3.438646 4.199452 3.007075 4.151713 3.469263 21 22 23 24 25 21 H 0.000000 22 H 1.766115 0.000000 23 H 1.764931 1.765565 0.000000 24 C 2.694879 2.717034 3.470677 0.000000 25 H 3.079982 2.529892 3.773602 1.096959 0.000000 26 H 2.416998 2.995937 3.695939 1.096036 1.765924 27 H 3.699454 3.758448 4.373451 1.094213 1.768892 26 27 26 H 0.000000 27 H 1.760561 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 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 -0.919931 -0.260807 0.415806 2 6 0 0.295985 -0.502598 -0.551505 3 6 0 1.444170 0.072217 0.291639 4 6 0 0.857826 1.254556 1.083382 5 6 0 -0.606578 1.263531 0.596832 6 6 0 -0.584615 1.784115 -0.860679 7 6 0 0.069664 0.601650 -1.639465 8 1 0 -0.589104 0.213766 -2.423806 9 1 0 1.010144 0.879690 -2.127172 10 1 0 -1.592258 1.999822 -1.228589 11 1 0 -0.009076 2.711752 -0.947468 12 1 0 -1.295392 1.800348 1.256930 13 1 0 0.961033 1.068292 2.157945 14 1 0 1.404909 2.178707 0.865125 15 8 0 2.591416 -0.317828 0.317245 16 6 0 0.563098 -1.895779 -1.092826 17 1 0 1.493823 -1.906465 -1.669927 18 1 0 0.679178 -2.624572 -0.283151 19 1 0 -0.249920 -2.233503 -1.745663 20 6 0 -2.296325 -0.539089 -0.211110 21 1 0 -2.430702 -1.613076 -0.385329 22 1 0 -3.092221 -0.218430 0.472876 23 1 0 -2.458146 -0.029455 -1.164029 24 6 0 -0.836116 -1.076946 1.719958 25 1 0 -1.585271 -0.726337 2.440485 26 1 0 -1.043517 -2.135165 1.523865 27 1 0 0.142125 -1.027854 2.207746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4375953 1.1700174 1.0860863 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 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 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 **** 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 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 **** 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 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 **** 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 **** 22 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 **** 23 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 **** 24 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 **** 25 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 **** 26 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 **** 27 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 197 symmetry adapted cartesian basis functions of A symmetry. There are 197 symmetry adapted basis functions of A symmetry. 197 basis functions, 372 primitive gaussians, 197 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 684.3400461087 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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. NBasis= 197 RedAO= T EigKep= 1.59D-03 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -465.923552283 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13312 -10.26392 -10.20298 -10.19568 -10.19360 Alpha occ. eigenvalues -- -10.19013 -10.18681 -10.18651 -10.17902 -10.17885 Alpha occ. eigenvalues -- -10.17367 -1.03203 -0.88108 -0.76631 -0.75990 Alpha occ. eigenvalues -- -0.73392 -0.68211 -0.66450 -0.63759 -0.58224 Alpha occ. eigenvalues -- -0.53600 -0.49659 -0.48175 -0.48044 -0.46112 Alpha occ. eigenvalues -- -0.44165 -0.41926 -0.40951 -0.40424 -0.39602 Alpha occ. eigenvalues -- -0.39426 -0.38407 -0.37790 -0.37212 -0.35422 Alpha occ. eigenvalues -- -0.34526 -0.34032 -0.33109 -0.31957 -0.31015 Alpha occ. eigenvalues -- -0.29431 -0.22913 Alpha virt. eigenvalues -- -0.00850 0.06847 0.10449 0.10723 0.11874 Alpha virt. eigenvalues -- 0.12900 0.12991 0.14774 0.15529 0.15950 Alpha virt. eigenvalues -- 0.16411 0.17134 0.18058 0.19125 0.19735 Alpha virt. eigenvalues -- 0.20403 0.20655 0.21639 0.22747 0.23107 Alpha virt. eigenvalues -- 0.23983 0.25344 0.26061 0.26748 0.28230 Alpha virt. eigenvalues -- 0.29897 0.30764 0.33513 0.36656 0.49313 Alpha virt. eigenvalues -- 0.50193 0.50491 0.51757 0.53703 0.54779 Alpha virt. eigenvalues -- 0.56456 0.58813 0.61009 0.61842 0.63658 Alpha virt. eigenvalues -- 0.64721 0.65969 0.66730 0.67924 0.69689 Alpha virt. eigenvalues -- 0.71183 0.73014 0.74645 0.75836 0.77513 Alpha virt. eigenvalues -- 0.79317 0.83130 0.83439 0.85098 0.85664 Alpha virt. eigenvalues -- 0.86809 0.87974 0.88335 0.88937 0.89541 Alpha virt. eigenvalues -- 0.90097 0.90471 0.91143 0.92370 0.93611 Alpha virt. eigenvalues -- 0.93810 0.94637 0.96299 0.96952 0.97916 Alpha virt. eigenvalues -- 0.98648 0.99623 1.01225 1.02144 1.02500 Alpha virt. eigenvalues -- 1.06135 1.12045 1.16708 1.22721 1.26977 Alpha virt. eigenvalues -- 1.31162 1.34601 1.40172 1.42328 1.46651 Alpha virt. eigenvalues -- 1.48416 1.51629 1.59844 1.63021 1.65349 Alpha virt. eigenvalues -- 1.66226 1.70777 1.71991 1.74495 1.75664 Alpha virt. eigenvalues -- 1.76809 1.78211 1.81589 1.83025 1.86244 Alpha virt. eigenvalues -- 1.87930 1.90174 1.91092 1.92002 1.94373 Alpha virt. eigenvalues -- 1.95752 1.97297 2.00301 2.03072 2.03746 Alpha virt. eigenvalues -- 2.06859 2.08132 2.11398 2.14068 2.15619 Alpha virt. eigenvalues -- 2.16144 2.17489 2.19796 2.22831 2.23801 Alpha virt. eigenvalues -- 2.25297 2.29350 2.31031 2.34324 2.36193 Alpha virt. eigenvalues -- 2.37791 2.40773 2.41540 2.43435 2.45717 Alpha virt. eigenvalues -- 2.50206 2.53444 2.57819 2.64322 2.71256 Alpha virt. eigenvalues -- 2.73348 2.74618 2.76518 2.79881 2.80905 Alpha virt. eigenvalues -- 2.85677 2.87627 3.04044 3.07630 4.12751 Alpha virt. eigenvalues -- 4.15720 4.27494 4.28872 4.30246 4.34817 Alpha virt. eigenvalues -- 4.47248 4.58833 4.67484 4.78088 4.83656 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.13312 -10.26392 -10.20298 -10.19568 -10.19360 1 1 C 1S 0.00002 -0.00009 0.99327 -0.01183 -0.00963 2 2S 0.00009 -0.00031 0.05083 -0.00091 -0.00076 3 2PX 0.00007 -0.00024 0.00021 0.00020 -0.00001 4 2PY -0.00001 -0.00000 0.00011 -0.00010 0.00026 5 2PZ 0.00004 -0.00011 -0.00009 -0.00015 0.00007 6 3S 0.00044 -0.00032 -0.02637 0.00661 0.00605 7 3PX -0.00059 0.00234 -0.00199 0.00249 0.00030 8 3PY 0.00036 0.00078 -0.00115 -0.00091 0.00315 9 3PZ -0.00109 0.00203 0.00080 -0.00243 0.00079 10 4XX -0.00003 0.00008 -0.00832 -0.00008 -0.00013 11 4YY 0.00002 -0.00005 -0.00838 -0.00015 -0.00010 12 4ZZ 0.00005 -0.00013 -0.00829 -0.00007 -0.00009 13 4XY 0.00001 0.00004 0.00003 -0.00001 0.00001 14 4XZ -0.00003 0.00001 0.00009 0.00005 0.00010 15 4YZ -0.00000 0.00002 -0.00006 -0.00005 -0.00004 16 2 C 1S -0.00000 0.00157 0.01162 0.99327 0.00302 17 2S -0.00001 0.00028 0.00027 0.05188 -0.00087 18 2PX -0.00007 0.00014 -0.00016 -0.00006 0.00009 19 2PY 0.00006 -0.00006 0.00010 0.00051 -0.00028 20 2PZ -0.00001 0.00001 0.00010 0.00018 -0.00010 21 3S -0.00099 0.00292 0.00625 -0.03165 0.00395 22 3PX 0.00066 0.00009 -0.00216 -0.00002 -0.00048 23 3PY -0.00155 0.00135 -0.00049 -0.00514 0.00557 24 3PZ -0.00064 0.00223 0.00181 -0.00260 0.00158 25 4XX 0.00001 -0.00026 -0.00032 -0.00842 -0.00020 26 4YY 0.00001 -0.00010 -0.00023 -0.00816 -0.00000 27 4ZZ -0.00001 -0.00011 -0.00034 -0.00834 -0.00014 28 4XY -0.00001 -0.00004 0.00003 -0.00002 -0.00008 29 4XZ 0.00001 -0.00013 0.00007 -0.00003 0.00000 30 4YZ 0.00001 0.00001 -0.00002 0.00007 0.00012 31 3 C 1S -0.00007 0.99314 -0.00004 -0.00170 -0.00002 32 2S 0.00023 0.04985 -0.00032 -0.00034 -0.00002 33 2PX -0.00002 0.00058 0.00005 -0.00010 0.00003 34 2PY -0.00001 -0.00015 0.00001 0.00004 -0.00002 35 2PZ -0.00001 -0.00001 0.00005 -0.00007 0.00003 36 3S -0.00321 -0.01254 0.00020 0.00846 -0.00437 37 3PX -0.00568 0.00930 -0.00084 -0.00406 0.00121 38 3PY 0.00209 -0.00386 0.00052 -0.00208 -0.00073 39 3PZ -0.00005 -0.00006 0.00010 -0.00291 0.00004 40 4XX -0.00101 -0.00780 0.00009 -0.00006 0.00002 41 4YY -0.00025 -0.00898 -0.00013 -0.00010 0.00006 42 4ZZ -0.00013 -0.00910 -0.00007 -0.00013 -0.00006 43 4XY 0.00035 -0.00053 0.00005 -0.00020 -0.00008 44 4XZ -0.00001 0.00003 -0.00010 -0.00010 -0.00003 45 4YZ 0.00001 -0.00004 0.00001 -0.00002 -0.00002 46 4 C 1S 0.00000 0.00120 -0.00008 -0.00035 0.01488 47 2S 0.00001 -0.00025 -0.00021 -0.00006 0.00027 48 2PX -0.00002 0.00001 0.00008 -0.00000 -0.00021 49 2PY 0.00007 -0.00009 0.00005 0.00005 -0.00009 50 2PZ 0.00005 0.00002 -0.00001 0.00010 -0.00017 51 3S -0.00148 0.00740 -0.00044 -0.00167 0.00926 52 3PX 0.00063 -0.00061 -0.00003 0.00166 -0.00281 53 3PY 0.00030 -0.00207 -0.00023 0.00039 -0.00087 54 3PZ 0.00040 -0.00248 0.00059 0.00052 -0.00220 55 4XX 0.00002 -0.00028 -0.00004 -0.00000 -0.00050 56 4YY 0.00001 -0.00032 0.00007 -0.00005 -0.00021 57 4ZZ -0.00002 -0.00012 -0.00011 -0.00003 -0.00017 58 4XY -0.00004 0.00023 0.00009 -0.00005 0.00008 59 4XZ -0.00001 0.00011 0.00001 -0.00004 0.00002 60 4YZ -0.00001 -0.00009 0.00001 0.00003 0.00003 61 5 C 1S 0.00002 0.00000 0.00937 -0.00348 0.99317 62 2S 0.00010 -0.00007 0.00019 -0.00114 0.05167 63 2PX 0.00004 -0.00012 -0.00003 -0.00001 0.00050 64 2PY -0.00002 0.00004 -0.00020 0.00009 -0.00039 65 2PZ -0.00004 -0.00002 -0.00002 0.00001 -0.00042 66 3S 0.00017 -0.00192 0.00630 0.00478 -0.02885 67 3PX 0.00003 -0.00036 -0.00046 0.00195 -0.00471 68 3PY 0.00033 0.00043 -0.00262 -0.00097 0.00402 69 3PZ 0.00067 -0.00116 -0.00024 -0.00154 0.00453 70 4XX -0.00002 0.00011 -0.00020 -0.00007 -0.00837 71 4YY 0.00001 -0.00002 -0.00038 -0.00008 -0.00848 72 4ZZ 0.00003 0.00002 -0.00022 -0.00004 -0.00840 73 4XY 0.00003 -0.00007 -0.00003 -0.00015 -0.00009 74 4XZ 0.00001 -0.00006 -0.00003 -0.00012 -0.00013 75 4YZ -0.00002 0.00005 -0.00004 0.00015 0.00008 76 6 C 1S 0.00001 0.00002 -0.00012 0.00026 0.01384 77 2S 0.00004 0.00016 -0.00026 0.00021 0.00023 78 2PX 0.00003 -0.00006 0.00004 -0.00006 0.00008 79 2PY -0.00003 0.00011 0.00004 0.00006 -0.00018 80 2PZ 0.00003 0.00006 -0.00008 0.00001 0.00024 81 3S 0.00008 -0.00176 0.00022 -0.00334 0.00899 82 3PX -0.00009 -0.00075 -0.00033 -0.00030 0.00070 83 3PY -0.00003 0.00045 -0.00024 0.00124 -0.00216 84 3PZ 0.00005 -0.00046 -0.00006 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H 1S 0.52643 153 2S 0.32205 154 19 H 1S 0.52774 155 2S 0.33348 156 20 C 1S 1.99197 157 2S 0.67645 158 2PX 0.69465 159 2PY 0.71598 160 2PZ 0.71588 161 3S 0.64186 162 3PX 0.30751 163 3PY 0.35352 164 3PZ 0.34135 165 4XX -0.00098 166 4YY 0.00655 167 4ZZ 0.00399 168 4XY 0.00384 169 4XZ 0.00892 170 4YZ 0.00573 171 21 H 1S 0.52682 172 2S 0.32579 173 22 H 1S 0.52585 174 2S 0.32994 175 23 H 1S 0.52989 176 2S 0.32308 177 24 C 1S 1.99196 178 2S 0.67585 179 2PX 0.71714 180 2PY 0.70956 181 2PZ 0.69923 182 3S 0.64479 183 3PX 0.35634 184 3PY 0.33863 185 3PZ 0.31021 186 4XX 0.00553 187 4YY 0.00541 188 4ZZ -0.00171 189 4XY 0.00229 190 4XZ 0.01091 191 4YZ 0.00551 192 25 H 1S 0.52612 193 2S 0.32921 194 26 H 1S 0.52666 195 2S 0.32368 196 27 H 1S 0.52918 197 2S 0.31702 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.931889 0.341538 -0.048846 -0.049987 0.358722 -0.060171 2 C 0.341538 5.133355 0.333118 -0.175881 -0.008488 -0.058470 3 C -0.048846 0.333118 4.568651 0.311530 -0.052279 -0.016862 4 C -0.049987 -0.175881 0.311530 5.396118 0.311175 -0.032826 5 C 0.358722 -0.008488 -0.052279 0.311175 5.055360 0.375265 6 C -0.060171 -0.058470 -0.016862 -0.032826 0.375265 5.085442 7 C -0.069352 0.369467 -0.033244 -0.008736 -0.066416 0.340793 8 H -0.004158 -0.032599 0.003970 -0.000574 0.002414 -0.028241 9 H 0.006141 -0.034943 -0.004456 0.002181 0.001238 -0.028269 10 H -0.002187 0.000783 0.000253 0.004571 -0.031150 0.368479 11 H 0.004884 0.001908 0.000197 -0.008134 -0.032085 0.367044 12 H -0.033131 0.004601 0.004354 -0.032091 0.358192 -0.036992 13 H -0.002370 0.003793 -0.019484 0.350441 -0.027976 0.004451 14 H 0.004459 0.004195 -0.019612 0.349664 -0.027376 -0.007607 15 O 0.001917 -0.074740 0.573628 -0.072495 0.003463 -0.000006 16 C -0.045628 0.355057 -0.040906 0.010676 0.003826 0.006285 17 H 0.004971 -0.027642 -0.005555 0.000288 -0.000205 -0.000074 18 H -0.005743 -0.027142 -0.003432 0.000028 0.000233 -0.000215 19 H -0.004361 -0.027244 0.004661 -0.000195 0.000133 0.000003 20 C 0.374825 -0.040983 0.003187 0.004754 -0.049214 -0.004617 21 H -0.027607 -0.005542 -0.000010 -0.000182 0.005002 0.000058 22 H -0.029807 0.004771 -0.000053 0.000047 -0.004484 -0.000606 23 H -0.026853 -0.006479 0.000164 -0.000006 -0.005795 0.002259 24 C 0.377592 -0.052922 -0.006359 -0.003122 -0.050984 0.005229 25 H -0.029036 0.004828 0.000243 -0.000481 -0.005197 0.000021 26 H -0.027676 -0.004897 -0.000380 -0.000031 0.005109 -0.000176 27 H -0.027253 -0.005677 0.006036 0.002430 -0.005652 0.000030 7 8 9 10 11 12 1 C -0.069352 -0.004158 0.006141 -0.002187 0.004884 -0.033131 2 C 0.369467 -0.032599 -0.034943 0.000783 0.001908 0.004601 3 C -0.033244 0.003970 -0.004456 0.000253 0.000197 0.004354 4 C -0.008736 -0.000574 0.002181 0.004571 -0.008134 -0.032091 5 C -0.066416 0.002414 0.001238 -0.031150 -0.032085 0.358192 6 C 0.340793 -0.028241 -0.028269 0.368479 0.367044 -0.036992 7 C 5.144995 0.367444 0.363461 -0.028709 -0.029359 0.006498 8 H 0.367444 0.581227 -0.034933 -0.011087 0.003503 -0.000186 9 H 0.363461 -0.034933 0.575646 0.003559 -0.006926 -0.000090 10 H -0.028709 -0.011087 0.003559 0.588550 -0.036131 -0.002908 11 H -0.029359 0.003503 -0.006926 -0.036131 0.589621 0.000850 12 H 0.006498 -0.000186 -0.000090 -0.002908 0.000850 0.614666 13 H 0.000174 0.000010 -0.000015 -0.000175 0.000127 -0.003326 14 H -0.000516 0.000051 -0.000201 0.000070 0.005757 0.000591 15 O -0.002440 -0.000050 0.001740 0.000002 -0.000021 -0.000055 16 C -0.047336 -0.004212 0.000617 -0.000130 -0.000099 -0.000184 17 H -0.002721 -0.000534 0.002449 0.000002 -0.000004 0.000004 18 H 0.004791 0.000008 -0.000152 0.000004 0.000003 0.000000 19 H -0.005489 0.004400 -0.000192 -0.000021 0.000001 0.000001 20 C -0.011015 0.002067 0.000199 0.000782 0.000278 -0.002661 21 H -0.000287 0.000164 -0.000009 -0.000046 -0.000001 -0.000090 22 H 0.000176 -0.000118 0.000002 0.000348 -0.000015 0.003043 23 H 0.003100 0.002187 -0.000057 0.001895 -0.000029 -0.000146 24 C 0.006492 -0.000051 -0.000155 -0.000022 -0.000152 -0.001750 25 H -0.000171 -0.000001 0.000003 -0.000006 -0.000001 0.002850 26 H -0.000036 -0.000001 -0.000001 -0.000000 0.000003 -0.000079 27 H 0.000139 -0.000002 -0.000004 -0.000001 0.000000 -0.000179 13 14 15 16 17 18 1 C -0.002370 0.004459 0.001917 -0.045628 0.004971 -0.005743 2 C 0.003793 0.004195 -0.074740 0.355057 -0.027642 -0.027142 3 C -0.019484 -0.019612 0.573628 -0.040906 -0.005555 -0.003432 4 C 0.350441 0.349664 -0.072495 0.010676 0.000288 0.000028 5 C -0.027976 -0.027376 0.003463 0.003826 -0.000205 0.000233 6 C 0.004451 -0.007607 -0.000006 0.006285 -0.000074 -0.000215 7 C 0.000174 -0.000516 -0.002440 -0.047336 -0.002721 0.004791 8 H 0.000010 0.000051 -0.000050 -0.004212 -0.000534 0.000008 9 H -0.000015 -0.000201 0.001740 0.000617 0.002449 -0.000152 10 H -0.000175 0.000070 0.000002 -0.000130 0.000002 0.000004 11 H 0.000127 0.005757 -0.000021 -0.000099 -0.000004 0.000003 12 H -0.003326 0.000591 -0.000055 -0.000184 0.000004 0.000000 13 H 0.544679 -0.024406 -0.000398 -0.000217 -0.000005 -0.000007 14 H -0.024406 0.550501 0.000353 -0.000104 -0.000010 -0.000001 15 O -0.000398 0.000353 8.021506 0.003546 0.006767 0.001276 16 C -0.000217 -0.000104 0.003546 5.138773 0.367145 0.368991 17 H -0.000005 -0.000010 0.006767 0.367145 0.550825 -0.028234 18 H -0.000007 -0.000001 0.001276 0.368991 -0.028234 0.564197 19 H 0.000004 0.000003 0.000178 0.362812 -0.030806 -0.031062 20 C 0.000077 -0.000131 -0.000063 -0.001844 -0.000061 -0.000262 21 H 0.000000 0.000003 -0.000000 0.002007 -0.000061 0.000142 22 H -0.000019 -0.000001 0.000000 -0.000028 0.000002 -0.000012 23 H -0.000001 -0.000001 0.000000 -0.000214 -0.000013 0.000015 24 C 0.001108 0.000237 -0.000381 -0.003007 -0.000027 0.002534 25 H 0.000227 -0.000019 0.000004 0.000031 0.000002 -0.000078 26 H -0.000020 -0.000002 0.000011 0.001692 -0.000066 0.002142 27 H 0.001570 0.000063 0.000091 -0.000046 -0.000028 0.000463 19 20 21 22 23 24 1 C -0.004361 0.374825 -0.027607 -0.029807 -0.026853 0.377592 2 C -0.027244 -0.040983 -0.005542 0.004771 -0.006479 -0.052922 3 C 0.004661 0.003187 -0.000010 -0.000053 0.000164 -0.006359 4 C -0.000195 0.004754 -0.000182 0.000047 -0.000006 -0.003122 5 C 0.000133 -0.049214 0.005002 -0.004484 -0.005795 -0.050984 6 C 0.000003 -0.004617 0.000058 -0.000606 0.002259 0.005229 7 C -0.005489 -0.011015 -0.000287 0.000176 0.003100 0.006492 8 H 0.004400 0.002067 0.000164 -0.000118 0.002187 -0.000051 9 H -0.000192 0.000199 -0.000009 0.000002 -0.000057 -0.000155 10 H -0.000021 0.000782 -0.000046 0.000348 0.001895 -0.000022 11 H 0.000001 0.000278 -0.000001 -0.000015 -0.000029 -0.000152 12 H 0.000001 -0.002661 -0.000090 0.003043 -0.000146 -0.001750 13 H 0.000004 0.000077 0.000000 -0.000019 -0.000001 0.001108 14 H 0.000003 -0.000131 0.000003 -0.000001 -0.000001 0.000237 15 O 0.000178 -0.000063 -0.000000 0.000000 0.000000 -0.000381 16 C 0.362812 -0.001844 0.002007 -0.000028 -0.000214 -0.003007 17 H -0.030806 -0.000061 -0.000061 0.000002 -0.000013 -0.000027 18 H -0.031062 -0.000262 0.000142 -0.000012 0.000015 0.002534 19 H 0.584971 0.001711 0.001680 -0.000041 0.000134 -0.000148 20 C 0.001711 5.160581 0.367536 0.367564 0.366953 -0.068127 21 H 0.001680 0.367536 0.572180 -0.031647 -0.030020 -0.005433 22 H -0.000041 0.367564 -0.031647 0.577192 -0.030368 -0.003818 23 H 0.000134 0.366953 -0.030020 -0.030368 0.570968 0.005515 24 C -0.000148 -0.068127 -0.005433 -0.003818 0.005515 5.167909 25 H -0.000010 -0.003819 -0.000297 0.004038 -0.000067 0.367355 26 H 0.000080 -0.006005 0.005066 -0.000327 0.000022 0.367718 27 H 0.000015 0.005498 0.000005 -0.000048 -0.000184 0.366423 25 26 27 1 C -0.029036 -0.027676 -0.027253 2 C 0.004828 -0.004897 -0.005677 3 C 0.000243 -0.000380 0.006036 4 C -0.000481 -0.000031 0.002430 5 C -0.005197 0.005109 -0.005652 6 C 0.000021 -0.000176 0.000030 7 C -0.000171 -0.000036 0.000139 8 H -0.000001 -0.000001 -0.000002 9 H 0.000003 -0.000001 -0.000004 10 H -0.000006 -0.000000 -0.000001 11 H -0.000001 0.000003 0.000000 12 H 0.002850 -0.000079 -0.000179 13 H 0.000227 -0.000020 0.001570 14 H -0.000019 -0.000002 0.000063 15 O 0.000004 0.000011 0.000091 16 C 0.000031 0.001692 -0.000046 17 H 0.000002 -0.000066 -0.000028 18 H -0.000078 0.002142 0.000463 19 H -0.000010 0.000080 0.000015 20 C -0.003819 -0.006005 0.005498 21 H -0.000297 0.005066 0.000005 22 H 0.004038 -0.000327 -0.000048 23 H -0.000067 0.000022 -0.000184 24 C 0.367355 0.367718 0.366423 25 H 0.576097 -0.031520 -0.029662 26 H -0.031520 0.569533 -0.029819 27 H -0.029662 -0.029819 0.562000 Mulliken charges: 1 1 C 0.087230 2 C 0.026233 3 C 0.441485 4 C -0.359159 5 C -0.112831 6 C -0.280228 7 C -0.301704 8 H 0.149306 9 H 0.153165 10 H 0.143278 11 H 0.138780 12 H 0.118218 13 H 0.171760 14 H 0.164037 15 O -0.463836 16 C -0.477501 17 H 0.163592 18 H 0.151514 19 H 0.138781 20 C -0.467207 21 H 0.147387 22 H 0.144212 23 H 0.147022 24 C -0.471654 25 H 0.144664 26 H 0.149659 27 H 0.153794 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087230 2 C 0.026233 3 C 0.441485 4 C -0.023361 5 C 0.005387 6 C 0.001830 7 C 0.000768 15 O -0.463836 16 C -0.023613 20 C -0.028586 24 C -0.023537 Electronic spatial extent (au): = 1488.7444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8248 Y= 0.8589 Z= -0.1553 Tot= 2.9565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.8892 YY= -66.5884 ZZ= -66.0172 XY= 2.2554 XZ= -1.0668 YZ= 0.3438 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0576 YY= 3.2432 ZZ= 3.8144 XY= 2.2554 XZ= -1.0668 YZ= 0.3438 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.0651 YYY= -0.4018 ZZZ= 2.4978 XYY= 4.5422 XXY= 5.9315 XXZ= -3.5158 XZZ= 3.7400 YZZ= 0.4605 YYZ= 0.9232 XYZ= 0.1413 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -865.7176 YYYY= -642.1196 ZZZZ= -547.8060 XXXY= 5.6976 XXXZ= -13.5654 YYYX= 4.8753 YYYZ= -1.8593 ZZZX= 6.0089 ZZZY= 4.4557 XXYY= -234.7717 XXZZ= -215.0464 YYZZ= -202.5663 XXYZ= 1.5612 YYXZ= 1.8679 ZZXY= -2.0871 N-N= 6.843400461087D+02 E-N=-2.449127150415D+03 KE= 4.614653820209D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.133116 29.025396 2 O -10.263920 15.887795 3 O -10.202977 15.891590 4 O -10.195683 15.891262 5 O -10.193596 15.890382 6 O -10.190129 15.885932 7 O -10.186809 15.884305 8 O -10.186512 15.885995 9 O -10.179018 15.882542 10 O -10.178848 15.882431 11 O -10.173667 15.882211 12 O -1.032025 2.659348 13 O -0.881084 1.313755 14 O -0.766310 1.353895 15 O -0.759895 1.382116 16 O -0.733918 1.422322 17 O -0.682115 1.381734 18 O -0.664502 1.423204 19 O -0.637586 1.346509 20 O -0.582238 1.442350 21 O -0.535999 1.306596 22 O -0.496586 1.407403 23 O -0.481755 1.035021 24 O -0.480444 1.047004 25 O -0.461119 1.399105 26 O -0.441646 1.229219 27 O -0.419258 1.135387 28 O -0.409507 1.393325 29 O -0.404242 1.188354 30 O -0.396017 1.163806 31 O -0.394264 1.145762 32 O -0.384066 1.101668 33 O -0.377899 1.281521 34 O -0.372119 1.204351 35 O -0.354225 1.600993 36 O -0.345255 1.256017 37 O -0.340320 1.384512 38 O -0.331087 1.424758 39 O -0.319566 1.369785 40 O -0.310151 1.485570 41 O -0.294312 1.400268 42 O -0.229133 2.157193 43 V -0.008501 1.863649 44 V 0.068468 0.909123 45 V 0.104489 0.977746 46 V 0.107230 1.004417 47 V 0.118743 1.008347 48 V 0.129003 1.041985 49 V 0.129912 1.123207 50 V 0.147736 1.232488 51 V 0.155291 1.154965 52 V 0.159499 1.022564 53 V 0.164111 1.174406 54 V 0.171338 1.098356 55 V 0.180582 1.186402 56 V 0.191250 1.326799 57 V 0.197350 1.352775 58 V 0.204032 1.232473 59 V 0.206555 1.185435 60 V 0.216387 1.502959 61 V 0.227472 1.220226 62 V 0.231066 1.522811 63 V 0.239828 1.493700 64 V 0.253445 1.449990 65 V 0.260614 1.490965 66 V 0.267479 1.554418 67 V 0.282303 1.664419 68 V 0.298970 1.883587 69 V 0.307643 1.789784 70 V 0.335133 1.915112 71 V 0.366558 1.711643 72 V 0.493125 1.799343 73 V 0.501930 1.813708 74 V 0.504914 1.886620 75 V 0.517566 1.931193 76 V 0.537031 1.976615 77 V 0.547792 1.979446 78 V 0.564559 2.504931 79 V 0.588128 2.396424 80 V 0.610088 2.380248 81 V 0.618419 2.414807 82 V 0.636581 2.419001 83 V 0.647214 2.593828 84 V 0.659686 2.497155 85 V 0.667301 2.402357 86 V 0.679241 2.989952 87 V 0.696886 2.063366 88 V 0.711829 2.410403 89 V 0.730143 2.279057 90 V 0.746450 2.422150 91 V 0.758357 2.316579 92 V 0.775129 2.352715 93 V 0.793175 2.439975 94 V 0.831303 2.521132 95 V 0.834395 2.615520 96 V 0.850975 2.604903 97 V 0.856640 2.553081 98 V 0.868088 2.431177 99 V 0.879739 2.214159 100 V 0.883349 2.533911 101 V 0.889371 2.575090 102 V 0.895407 2.366760 103 V 0.900968 2.557670 104 V 0.904710 2.528918 105 V 0.911435 2.510975 106 V 0.923700 2.347801 107 V 0.936108 2.270705 108 V 0.938100 2.481260 109 V 0.946367 2.470908 110 V 0.962990 2.616071 111 V 0.969516 2.578866 112 V 0.979155 2.626368 113 V 0.986479 2.688047 114 V 0.996227 2.577867 115 V 1.012248 2.642959 116 V 1.021443 2.590169 117 V 1.025002 2.710977 118 V 1.061350 2.761557 119 V 1.120451 3.078893 120 V 1.167080 2.600472 121 V 1.227206 2.428195 122 V 1.269774 2.430348 123 V 1.311617 2.453642 124 V 1.346013 2.489423 125 V 1.401716 2.544966 126 V 1.423279 2.626442 127 V 1.466512 2.641590 128 V 1.484161 2.676706 129 V 1.516292 2.880317 130 V 1.598443 2.741008 131 V 1.630212 2.848702 132 V 1.653487 2.842936 133 V 1.662257 2.860206 134 V 1.707771 3.047888 135 V 1.719907 3.102923 136 V 1.744947 3.188535 137 V 1.756643 3.155484 138 V 1.768090 3.023697 139 V 1.782107 3.097342 140 V 1.815885 3.011704 141 V 1.830250 3.097704 142 V 1.862444 3.088381 143 V 1.879301 3.346793 144 V 1.901739 3.410016 145 V 1.910916 3.240828 146 V 1.920019 3.305493 147 V 1.943729 3.218660 148 V 1.957524 3.349754 149 V 1.972967 3.370850 150 V 2.003014 3.425792 151 V 2.030718 3.294678 152 V 2.037463 3.460342 153 V 2.068589 3.446920 154 V 2.081317 3.387059 155 V 2.113981 3.412159 156 V 2.140675 3.484969 157 V 2.156191 3.523356 158 V 2.161439 3.471507 159 V 2.174890 3.487170 160 V 2.197958 3.568238 161 V 2.228309 3.793113 162 V 2.238012 3.637215 163 V 2.252968 3.683603 164 V 2.293504 3.698038 165 V 2.310307 3.693871 166 V 2.343239 3.898882 167 V 2.361929 3.828962 168 V 2.377914 3.786273 169 V 2.407730 3.813326 170 V 2.415397 3.800842 171 V 2.434348 3.842249 172 V 2.457170 3.910434 173 V 2.502062 3.983399 174 V 2.534440 3.974891 175 V 2.578191 4.095312 176 V 2.643216 4.056895 177 V 2.712556 4.241320 178 V 2.733476 4.253967 179 V 2.746175 4.259367 180 V 2.765181 4.224830 181 V 2.798813 4.383164 182 V 2.809050 4.447273 183 V 2.856774 4.497353 184 V 2.876271 4.516072 185 V 3.040438 5.107984 186 V 3.076295 4.718203 187 V 4.127507 10.386387 188 V 4.157200 10.244377 189 V 4.274940 10.313058 190 V 4.288724 10.306325 191 V 4.302463 10.337408 192 V 4.348165 10.522929 193 V 4.472478 10.890562 194 V 4.588329 10.642091 195 V 4.674843 11.223009 196 V 4.780876 10.997751 197 V 4.836564 11.131299 Total kinetic energy from orbitals= 4.614653820209D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556360/Gau-21868.EIn" output file "/scratch/webmo-13362/556360/Gau-21868.EOu" message file "/scratch/webmo-13362/556360/Gau-21868.EMs" fchk file "/scratch/webmo-13362/556360/Gau-21868.EFC" mat. el file "/scratch/webmo-13362/556360/Gau-21868.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556360/Gau-21868.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 76 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 76 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 76 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 185 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 185 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 185 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 228 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 27 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 56 to matrix element file. Write BOND TYPES from file 0 offset 0 length 56 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 27 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 27 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 27 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 27 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 27 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 108 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 27 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 27 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 27 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 27 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 27 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 27 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 27 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 81 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 81 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 19503 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 19503 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 19503 length 19503 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 19503 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 38809 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 58509 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 197 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 38809 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 19503 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 19503 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 19503 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 19503 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C10H16O camphor NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.20291 2 C 1 s Val( 2s) 0.90996 -0.12402 3 C 1 s Ryd( 3s) 0.00115 1.79267 4 C 1 s Ryd( 4s) 0.00003 4.31763 5 C 1 px Val( 2p) 1.04440 -0.05640 6 C 1 px Ryd( 3p) 0.00320 0.96888 7 C 1 py Val( 2p) 1.03775 -0.05951 8 C 1 py Ryd( 3p) 0.00307 0.91347 9 C 1 pz Val( 2p) 1.04668 -0.05818 10 C 1 pz Ryd( 3p) 0.00284 0.97414 11 C 1 dxy Ryd( 3d) 0.00048 2.05753 12 C 1 dxz Ryd( 3d) 0.00096 2.28003 13 C 1 dyz Ryd( 3d) 0.00071 2.17332 14 C 1 dx2y2 Ryd( 3d) 0.00100 2.33556 15 C 1 dz2 Ryd( 3d) 0.00073 2.14739 16 C 2 s Cor( 1s) 1.99999 -10.19562 17 C 2 s Val( 2s) 0.92918 -0.11927 18 C 2 s Ryd( 3s) 0.00173 1.90680 19 C 2 s Ryd( 4s) 0.00004 4.36618 20 C 2 px Val( 2p) 1.06345 -0.06425 21 C 2 px Ryd( 3p) 0.00342 0.90732 22 C 2 py Val( 2p) 1.07330 -0.05511 23 C 2 py Ryd( 3p) 0.00459 1.16577 24 C 2 pz Val( 2p) 1.05771 -0.06170 25 C 2 pz Ryd( 3p) 0.00311 0.91265 26 C 2 dxy Ryd( 3d) 0.00072 2.09505 27 C 2 dxz Ryd( 3d) 0.00101 2.25814 28 C 2 dyz Ryd( 3d) 0.00100 2.30877 29 C 2 dx2y2 Ryd( 3d) 0.00083 2.31533 30 C 2 dz2 Ryd( 3d) 0.00042 2.04851 31 C 3 s Cor( 1s) 1.99999 -10.26388 32 C 3 s Val( 2s) 0.85116 -0.10132 33 C 3 s Ryd( 3s) 0.00955 1.18635 34 C 3 s Ryd( 4s) 0.00023 4.25081 35 C 3 px Val( 2p) 0.80119 0.05766 36 C 3 px Ryd( 3p) 0.01956 0.83967 37 C 3 py Val( 2p) 0.86815 -0.04401 38 C 3 py Ryd( 3p) 0.00514 0.83066 39 C 3 pz Val( 2p) 0.82758 -0.06688 40 C 3 pz Ryd( 3p) 0.00302 0.77443 41 C 3 dxy Ryd( 3d) 0.00222 2.38707 42 C 3 dxz Ryd( 3d) 0.00233 2.32348 43 C 3 dyz Ryd( 3d) 0.00062 2.16714 44 C 3 dx2y2 Ryd( 3d) 0.00181 2.38916 45 C 3 dz2 Ryd( 3d) 0.00057 2.09025 46 C 4 s Cor( 1s) 1.99999 -10.18677 47 C 4 s Val( 2s) 1.06547 -0.17120 48 C 4 s Ryd( 3s) 0.00083 1.64275 49 C 4 s Ryd( 4s) 0.00003 4.23961 50 C 4 px Val( 2p) 1.07518 -0.06377 51 C 4 px Ryd( 3p) 0.00300 0.69005 52 C 4 py Val( 2p) 1.18644 -0.08295 53 C 4 py Ryd( 3p) 0.00268 0.76702 54 C 4 pz Val( 2p) 1.21913 -0.08511 55 C 4 pz Ryd( 3p) 0.00317 0.83032 56 C 4 dxy Ryd( 3d) 0.00101 2.14144 57 C 4 dxz Ryd( 3d) 0.00050 2.02791 58 C 4 dyz Ryd( 3d) 0.00072 2.08537 59 C 4 dx2y2 Ryd( 3d) 0.00070 2.11766 60 C 4 dz2 Ryd( 3d) 0.00116 2.19019 61 C 5 s Cor( 1s) 1.99999 -10.19353 62 C 5 s Val( 2s) 0.97749 -0.13662 63 C 5 s Ryd( 3s) 0.00102 2.09132 64 C 5 s Ryd( 4s) 0.00002 4.07977 65 C 5 px Val( 2p) 1.09469 -0.06339 66 C 5 px Ryd( 3p) 0.00399 0.91832 67 C 5 py Val( 2p) 1.06394 -0.05911 68 C 5 py Ryd( 3p) 0.00338 0.78167 69 C 5 pz Val( 2p) 1.09599 -0.06186 70 C 5 pz Ryd( 3p) 0.00438 0.89641 71 C 5 dxy Ryd( 3d) 0.00069 2.06461 72 C 5 dxz Ryd( 3d) 0.00087 2.12685 73 C 5 dyz Ryd( 3d) 0.00077 2.11892 74 C 5 dx2y2 Ryd( 3d) 0.00092 2.24088 75 C 5 dz2 Ryd( 3d) 0.00083 2.19887 76 C 6 s Cor( 1s) 1.99999 -10.18647 77 C 6 s Val( 2s) 1.04241 -0.16299 78 C 6 s Ryd( 3s) 0.00064 1.70502 79 C 6 s Ryd( 4s) 0.00002 4.15243 80 C 6 px Val( 2p) 1.22248 -0.08025 81 C 6 px Ryd( 3p) 0.00401 0.94459 82 C 6 py Val( 2p) 1.15045 -0.06393 83 C 6 py Ryd( 3p) 0.00272 0.72591 84 C 6 pz Val( 2p) 1.04017 -0.05552 85 C 6 pz Ryd( 3p) 0.00174 0.64369 86 C 6 dxy Ryd( 3d) 0.00105 2.15604 87 C 6 dxz Ryd( 3d) 0.00060 2.00755 88 C 6 dyz Ryd( 3d) 0.00057 2.11633 89 C 6 dx2y2 Ryd( 3d) 0.00092 2.09669 90 C 6 dz2 Ryd( 3d) 0.00094 2.16852 91 C 7 s Cor( 1s) 1.99999 -10.19008 92 C 7 s Val( 2s) 1.04275 -0.16505 93 C 7 s Ryd( 3s) 0.00073 1.67120 94 C 7 s Ryd( 4s) 0.00002 4.18446 95 C 7 px Val( 2p) 1.22227 -0.08349 96 C 7 px Ryd( 3p) 0.00302 0.92705 97 C 7 py Val( 2p) 1.04554 -0.06127 98 C 7 py Ryd( 3p) 0.00202 0.71074 99 C 7 pz Val( 2p) 1.13727 -0.06473 100 C 7 pz Ryd( 3p) 0.00248 0.68074 101 C 7 dxy Ryd( 3d) 0.00066 2.04304 102 C 7 dxz Ryd( 3d) 0.00133 2.19696 103 C 7 dyz Ryd( 3d) 0.00099 2.23491 104 C 7 dx2y2 Ryd( 3d) 0.00081 2.06016 105 C 7 dz2 Ryd( 3d) 0.00036 2.03947 106 H 8 s Val( 1s) 0.75245 0.10850 107 H 8 s Ryd( 2s) 0.00110 0.68658 108 H 9 s Val( 1s) 0.74899 0.11464 109 H 9 s Ryd( 2s) 0.00116 0.66046 110 H 10 s Val( 1s) 0.75678 0.11029 111 H 10 s Ryd( 2s) 0.00089 0.68066 112 H 11 s Val( 1s) 0.75713 0.10991 113 H 11 s Ryd( 2s) 0.00107 0.66432 114 H 12 s Val( 1s) 0.74428 0.12402 115 H 12 s Ryd( 2s) 0.00124 0.61564 116 H 13 s Val( 1s) 0.73361 0.10557 117 H 13 s Ryd( 2s) 0.00095 0.68584 118 H 14 s Val( 1s) 0.73677 0.10602 119 H 14 s Ryd( 2s) 0.00107 0.66997 120 O 15 s Cor( 1s) 2.00000 -19.13302 121 O 15 s Val( 2s) 1.68765 -0.64983 122 O 15 s Ryd( 3s) 0.00055 2.26204 123 O 15 s Ryd( 4s) 0.00005 3.50683 124 O 15 px Val( 2p) 1.61594 -0.27495 125 O 15 px Ryd( 3p) 0.00033 1.30140 126 O 15 py Val( 2p) 1.65106 -0.24283 127 O 15 py Ryd( 3p) 0.00178 1.18039 128 O 15 pz Val( 2p) 1.57020 -0.23636 129 O 15 pz Ryd( 3p) 0.00167 1.13982 130 O 15 dxy Ryd( 3d) 0.00379 2.24582 131 O 15 dxz Ryd( 3d) 0.00330 2.06829 132 O 15 dyz Ryd( 3d) 0.00040 1.88161 133 O 15 dx2y2 Ryd( 3d) 0.00383 2.33092 134 O 15 dz2 Ryd( 3d) 0.00130 2.04525 135 C 16 s Cor( 1s) 1.99999 -10.17363 136 C 16 s Val( 2s) 1.08456 -0.16580 137 C 16 s Ryd( 3s) 0.00037 1.33106 138 C 16 s Ryd( 4s) 0.00002 4.28029 139 C 16 px Val( 2p) 1.24658 -0.07743 140 C 16 px Ryd( 3p) 0.00299 0.72573 141 C 16 py Val( 2p) 1.10771 -0.05064 142 C 16 py Ryd( 3p) 0.00168 0.57657 143 C 16 pz Val( 2p) 1.23000 -0.07517 144 C 16 pz Ryd( 3p) 0.00287 0.70338 145 C 16 dxy Ryd( 3d) 0.00030 1.96267 146 C 16 dxz Ryd( 3d) 0.00137 2.16796 147 C 16 dyz Ryd( 3d) 0.00114 2.18507 148 C 16 dx2y2 Ryd( 3d) 0.00106 2.18477 149 C 16 dz2 Ryd( 3d) 0.00026 1.93750 150 H 17 s Val( 1s) 0.74695 0.11511 151 H 17 s Ryd( 2s) 0.00159 0.68806 152 H 18 s Val( 1s) 0.75807 0.10765 153 H 18 s Ryd( 2s) 0.00097 0.70746 154 H 19 s Val( 1s) 0.76617 0.09954 155 H 19 s Ryd( 2s) 0.00086 0.70035 156 C 20 s Cor( 1s) 1.99999 -10.17898 157 C 20 s Val( 2s) 1.08753 -0.17574 158 C 20 s Ryd( 3s) 0.00048 1.41032 159 C 20 s Ryd( 4s) 0.00002 4.20131 160 C 20 px Val( 2p) 1.11613 -0.06233 161 C 20 px Ryd( 3p) 0.00165 0.60722 162 C 20 py Val( 2p) 1.24199 -0.08566 163 C 20 py Ryd( 3p) 0.00206 0.73017 164 C 20 pz Val( 2p) 1.22268 -0.07966 165 C 20 pz Ryd( 3p) 0.00234 0.72268 166 C 20 dxy Ryd( 3d) 0.00035 1.95185 167 C 20 dxz Ryd( 3d) 0.00102 2.15187 168 C 20 dyz Ryd( 3d) 0.00082 2.02150 169 C 20 dx2y2 Ryd( 3d) 0.00126 2.19478 170 C 20 dz2 Ryd( 3d) 0.00081 2.05632 171 H 21 s Val( 1s) 0.76125 0.09849 172 H 21 s Ryd( 2s) 0.00092 0.69902 173 H 22 s Val( 1s) 0.76105 0.09617 174 H 22 s Ryd( 2s) 0.00105 0.67784 175 H 23 s Val( 1s) 0.76657 0.10216 176 H 23 s Ryd( 2s) 0.00073 0.74084 177 C 24 s Cor( 1s) 1.99999 -10.17881 178 C 24 s Val( 2s) 1.08938 -0.17702 179 C 24 s Ryd( 3s) 0.00049 1.41589 180 C 24 s Ryd( 4s) 0.00002 4.19130 181 C 24 px Val( 2p) 1.24797 -0.08583 182 C 24 px Ryd( 3p) 0.00245 0.75323 183 C 24 py Val( 2p) 1.20356 -0.07889 184 C 24 py Ryd( 3p) 0.00177 0.69157 185 C 24 pz Val( 2p) 1.13182 -0.06433 186 C 24 pz Ryd( 3p) 0.00166 0.62771 187 C 24 dxy Ryd( 3d) 0.00033 1.92718 188 C 24 dxz Ryd( 3d) 0.00129 2.16067 189 C 24 dyz Ryd( 3d) 0.00065 2.09311 190 C 24 dx2y2 Ryd( 3d) 0.00143 2.16499 191 C 24 dz2 Ryd( 3d) 0.00058 2.02069 192 H 25 s Val( 1s) 0.76095 0.09754 193 H 25 s Ryd( 2s) 0.00099 0.67574 194 H 26 s Val( 1s) 0.75966 0.10006 195 H 26 s Ryd( 2s) 0.00091 0.70251 196 H 27 s Val( 1s) 0.76332 0.10248 197 H 27 s Ryd( 2s) 0.00071 0.74211 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.05294 1.99999 4.03878 0.01417 6.05294 C 2 -0.14049 1.99999 4.12364 0.01686 6.14049 C 3 0.60686 1.99999 3.34809 0.04506 5.39314 C 4 -0.56002 1.99999 4.54622 0.01380 6.56002 C 5 -0.24898 1.99999 4.23212 0.01688 6.24898 C 6 -0.46872 1.99999 4.45551 0.01321 6.46872 C 7 -0.46024 1.99999 4.44784 0.01241 6.46024 H 8 0.24644 0.00000 0.75245 0.00110 0.75356 H 9 0.24986 0.00000 0.74899 0.00116 0.75014 H 10 0.24232 0.00000 0.75678 0.00089 0.75768 H 11 0.24179 0.00000 0.75713 0.00107 0.75821 H 12 0.25449 0.00000 0.74428 0.00124 0.74551 H 13 0.26544 0.00000 0.73361 0.00095 0.73456 H 14 0.26216 0.00000 0.73677 0.00107 0.73784 O 15 -0.54186 2.00000 6.52485 0.01701 8.54186 C 16 -0.68091 1.99999 4.66885 0.01207 6.68091 H 17 0.25146 0.00000 0.74695 0.00159 0.74854 H 18 0.24096 0.00000 0.75807 0.00097 0.75904 H 19 0.23298 0.00000 0.76617 0.00086 0.76702 C 20 -0.67912 1.99999 4.66832 0.01081 6.67912 H 21 0.23783 0.00000 0.76125 0.00092 0.76217 H 22 0.23790 0.00000 0.76105 0.00105 0.76210 H 23 0.23270 0.00000 0.76657 0.00073 0.76730 C 24 -0.68338 1.99999 4.67272 0.01066 6.68338 H 25 0.23807 0.00000 0.76095 0.00099 0.76193 H 26 0.23942 0.00000 0.75966 0.00091 0.76058 H 27 0.23598 0.00000 0.76332 0.00071 0.76402 ==================================================================== * Total * 0.00000 21.99994 61.80093 0.19913 84.00000 Natural Population --------------------------------------------------------- Core 21.99994 ( 99.9997% of 22) Valence 61.80093 ( 99.6789% of 62) Natural Minimal Basis 83.80087 ( 99.7629% of 84) Natural Rydberg Basis 0.19913 ( 0.2371% of 84) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.91)2p( 3.13)3p( 0.01) C 2 [core]2s( 0.93)2p( 3.19)3p( 0.01) C 3 [core]2s( 0.85)2p( 2.50)3s( 0.01)3p( 0.03)3d( 0.01) C 4 [core]2s( 1.07)2p( 3.48)3p( 0.01) C 5 [core]2s( 0.98)2p( 3.25)3p( 0.01) C 6 [core]2s( 1.04)2p( 3.41)3p( 0.01) C 7 [core]2s( 1.04)2p( 3.41)3p( 0.01) H 8 1s( 0.75) H 9 1s( 0.75) H 10 1s( 0.76) H 11 1s( 0.76) H 12 1s( 0.74) H 13 1s( 0.73) H 14 1s( 0.74) O 15 [core]2s( 1.69)2p( 4.84)3d( 0.01) C 16 [core]2s( 1.08)2p( 3.58)3p( 0.01) H 17 1s( 0.75) H 18 1s( 0.76) H 19 1s( 0.77) C 20 [core]2s( 1.09)2p( 3.58)3p( 0.01) H 21 1s( 0.76) H 22 1s( 0.76) H 23 1s( 0.77) C 24 [core]2s( 1.09)2p( 3.58)3p( 0.01) H 25 1s( 0.76) H 26 1s( 0.76) H 27 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 82.41888 1.58112 11 29 0 2 1 3 2 2 1.87 83.29978 0.70022 11 29 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 21.99994 (100.000% of 22) Valence Lewis 61.29984 ( 98.871% of 62) ================== ============================= Total Lewis 83.29978 ( 99.166% of 84) ----------------------------------------------------- Valence non-Lewis 0.58149 ( 0.692% of 84) Rydberg non-Lewis 0.11873 ( 0.141% of 84) ================== ============================= Total non-Lewis 0.70022 ( 0.834% of 84) ------------------------------------------------------- (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 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) 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 9. (1.99999) CR ( 1) C 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) C 20 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) C 24 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.97544) LP ( 1) O 15 s( 55.31%)p 0.81( 44.63%)d 0.00( 0.06%) 0.0000 0.7437 0.0065 0.0013 0.6355 0.0022 -0.2048 -0.0006 0.0237 0.0004 0.0121 -0.0020 -0.0015 -0.0162 0.0121 13. (1.87201) LP ( 2) O 15 s( 0.01%)p99.99( 99.81%)d17.68( 0.18%) 0.0000 0.0101 0.0010 -0.0001 -0.2222 -0.0024 -0.7278 -0.0081 -0.6472 -0.0077 0.0265 0.0265 -0.0079 0.0189 0.0014 14. (1.94959) BD ( 1) C 1- C 2 ( 49.66%) 0.7047* C 1 s( 23.68%)p 3.22( 76.26%)d 0.00( 0.06%) 0.0000 0.4865 0.0119 0.0006 0.6393 -0.0186 -0.2389 -0.0241 -0.5440 0.0012 -0.0040 -0.0201 0.0037 0.0117 0.0006 ( 50.34%) 0.7095* C 2 s( 24.61%)p 3.06( 75.34%)d 0.00( 0.05%) 0.0000 0.4959 0.0095 -0.0005 -0.6981 0.0011 0.0306 -0.0370 0.5134 -0.0098 -0.0068 -0.0179 0.0050 0.0109 0.0043 15. (1.96148) BD ( 1) C 1- C 5 ( 50.54%) 0.7109* C 1 s( 23.74%)p 3.21( 76.20%)d 0.00( 0.05%) 0.0000 0.4871 0.0099 0.0001 0.0901 -0.0299 0.8509 -0.0058 0.1690 0.0198 0.0088 -0.0002 0.0045 -0.0176 -0.0117 ( 49.46%) 0.7033* C 5 s( 24.71%)p 3.04( 75.23%)d 0.00( 0.06%) 0.0000 0.4970 0.0111 0.0006 -0.2388 -0.0327 -0.8313 0.0123 -0.0468 0.0279 0.0056 0.0016 0.0056 -0.0198 -0.0113 16. (1.98023) BD ( 1) C 1- C 20 ( 51.22%) 0.7157* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5139 -0.0118 -0.0007 -0.7598 -0.0074 -0.1401 -0.0071 -0.3717 0.0086 0.0064 0.0140 0.0015 0.0143 -0.0047 ( 48.78%) 0.6984* C 20 s( 29.26%)p 2.42( 70.68%)d 0.00( 0.06%) 0.0000 0.5409 -0.0041 -0.0037 0.7580 -0.0015 0.1622 -0.0001 0.3254 0.0009 0.0067 0.0147 0.0035 0.0159 -0.0062 17. (1.98034) BD ( 1) C 1- C 24 ( 51.18%) 0.7154* C 1 s( 26.01%)p 2.84( 73.94%)d 0.00( 0.05%) 0.0000 0.5099 -0.0104 -0.0003 0.0688 -0.0136 -0.4449 -0.0053 0.7325 0.0031 -0.0005 0.0027 -0.0174 -0.0041 0.0123 ( 48.82%) 0.6987* C 24 s( 29.20%)p 2.42( 70.74%)d 0.00( 0.06%) 0.0000 0.5404 -0.0036 -0.0036 -0.0281 -0.0018 0.4522 -0.0001 -0.7086 0.0014 -0.0011 0.0013 -0.0185 -0.0060 0.0136 18. (1.97201) BD ( 1) C 2- C 3 ( 52.55%) 0.7249* C 2 s( 22.61%)p 3.42( 77.32%)d 0.00( 0.07%) 0.0000 0.4754 0.0114 0.0013 0.6940 0.0139 0.2696 -0.0253 0.4667 -0.0126 0.0135 0.0186 0.0095 0.0090 -0.0010 ( 47.45%) 0.6889* C 3 s( 34.44%)p 1.90( 65.49%)d 0.00( 0.06%) 0.0000 0.5863 0.0263 -0.0014 -0.5430 0.0292 -0.3785 -0.0135 -0.4645 -0.0022 0.0139 0.0175 0.0075 0.0088 -0.0004 19. (1.95252) BD ( 1) C 2- C 7 ( 51.36%) 0.7166* C 2 s( 23.19%)p 3.31( 76.76%)d 0.00( 0.05%) 0.0000 0.4816 0.0034 -0.0003 -0.1126 0.0092 0.5701 -0.0273 -0.6545 -0.0263 -0.0015 0.0018 -0.0192 -0.0109 0.0014 ( 48.64%) 0.6975* C 7 s( 25.89%)p 2.86( 74.05%)d 0.00( 0.06%) 0.0000 0.5088 0.0049 -0.0014 0.1457 0.0068 -0.6245 -0.0132 0.5732 -0.0214 -0.0040 0.0042 -0.0200 -0.0094 0.0069 20. (1.98256) BD ( 1) C 2- C 16 ( 51.94%) 0.7207* C 2 s( 29.38%)p 2.40( 70.58%)d 0.00( 0.04%) 0.0000 0.5415 -0.0245 -0.0012 0.1310 -0.0023 -0.7743 -0.0046 -0.2985 -0.0042 -0.0069 -0.0014 0.0109 -0.0133 -0.0060 ( 48.06%) 0.6933* C 16 s( 29.26%)p 2.42( 70.68%)d 0.00( 0.06%) 0.0000 0.5408 -0.0095 0.0027 -0.1548 -0.0022 0.7688 0.0036 0.3030 -0.0010 -0.0069 -0.0028 0.0137 -0.0168 -0.0076 21. (1.98452) BD ( 1) C 3- C 4 ( 48.08%) 0.6934* C 3 s( 33.39%)p 1.99( 66.55%)d 0.00( 0.06%) 0.0000 0.5775 0.0175 0.0016 -0.2112 0.0344 0.6426 0.0019 0.4546 0.0104 -0.0126 -0.0098 0.0153 -0.0120 -0.0015 ( 51.92%) 0.7206* C 4 s( 24.29%)p 3.11( 75.65%)d 0.00( 0.07%) 0.0000 0.4928 0.0035 -0.0003 0.3800 0.0267 -0.6537 0.0058 -0.4288 0.0105 -0.0124 -0.0083 0.0185 -0.0107 -0.0015 22. (1.99750) BD ( 1) C 3- O 15 ( 33.49%) 0.5787* C 3 s( 32.09%)p 2.11( 67.75%)d 0.00( 0.16%) 0.0000 0.5620 -0.0716 0.0021 0.7751 0.0683 -0.2670 -0.0184 0.0213 0.0052 -0.0208 -0.0003 -0.0047 0.0276 -0.0188 ( 66.51%) 0.8155* O 15 s( 44.65%)p 1.23( 55.04%)d 0.01( 0.31%) 0.0000 0.6681 -0.0112 -0.0023 -0.7035 0.0079 0.2351 -0.0030 -0.0124 -0.0006 -0.0296 0.0010 -0.0035 0.0386 -0.0273 23. (1.98932) BD ( 2) C 3- O 15 ( 33.11%) 0.5754* C 3 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0032 -0.0005 0.0001 0.2279 -0.0065 0.6083 -0.0212 -0.7581 0.0261 0.0237 -0.0337 0.0121 0.0196 -0.0016 ( 66.89%) 0.8179* O 15 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0037 0.0001 0.0000 0.2203 -0.0028 0.6088 -0.0081 -0.7601 0.0100 -0.0272 0.0382 -0.0138 -0.0216 0.0016 24. (1.97493) BD ( 1) C 4- C 5 ( 50.07%) 0.7076* C 4 s( 27.18%)p 2.68( 72.77%)d 0.00( 0.06%) 0.0000 0.5213 -0.0037 -0.0033 -0.8200 -0.0080 0.0634 0.0219 -0.2246 0.0164 0.0021 0.0135 0.0027 0.0175 -0.0074 ( 49.93%) 0.7066* C 5 s( 24.53%)p 3.07( 75.41%)d 0.00( 0.06%) 0.0000 0.4952 0.0008 -0.0009 0.8064 -0.0087 0.0485 0.0321 0.3146 0.0379 -0.0017 0.0111 -0.0006 0.0194 -0.0098 25. (1.96886) BD ( 1) C 4- H 13 ( 63.06%) 0.7941* C 4 s( 24.00%)p 3.16( 75.92%)d 0.00( 0.08%) 0.0000 0.4899 -0.0013 0.0013 0.0656 0.0107 -0.1532 0.0223 0.8549 -0.0009 -0.0010 0.0053 -0.0110 -0.0027 0.0251 ( 36.94%) 0.6078* H 13 s(100.00%) 1.0000 0.0014 26. (1.97370) BD ( 1) C 4- H 14 ( 63.01%) 0.7938* C 4 s( 24.39%)p 3.10( 75.53%)d 0.00( 0.08%) 0.0000 0.4939 -0.0016 0.0013 0.4213 0.0030 0.7374 -0.0014 -0.1830 0.0228 0.0212 -0.0065 -0.0089 -0.0099 -0.0102 ( 36.99%) 0.6082* H 14 s(100.00%) 1.0000 0.0017 27. (1.97839) BD ( 1) C 5- C 6 ( 50.40%) 0.7099* C 5 s( 24.69%)p 3.05( 75.26%)d 0.00( 0.06%) 0.0000 0.4969 0.0002 -0.0014 -0.0189 -0.0280 0.3488 0.0379 -0.7926 0.0100 0.0011 -0.0024 -0.0114 -0.0017 0.0204 ( 49.60%) 0.7043* C 6 s( 26.30%)p 2.80( 73.65%)d 0.00( 0.06%) 0.0000 0.5128 0.0023 -0.0018 -0.0373 -0.0145 -0.2422 0.0276 0.8218 0.0091 -0.0006 -0.0004 -0.0139 -0.0036 0.0187 28. (1.98372) BD ( 1) C 5- H 12 ( 63.05%) 0.7940* C 5 s( 25.73%)p 2.88( 74.19%)d 0.00( 0.08%) 0.0000 0.5071 -0.0102 0.0011 -0.5386 0.0103 0.4278 -0.0014 0.5183 -0.0084 -0.0149 -0.0181 0.0145 0.0035 0.0016 ( 36.95%) 0.6079* H 12 s(100.00%) 1.0000 0.0033 29. (1.98517) BD ( 1) C 6- C 7 ( 49.76%) 0.7054* C 6 s( 25.35%)p 2.94( 74.59%)d 0.00( 0.06%) 0.0000 0.5035 -0.0052 -0.0022 0.3638 0.0038 -0.6185 0.0107 -0.4796 -0.0294 -0.0147 -0.0079 0.0141 -0.0091 -0.0040 ( 50.24%) 0.7088* C 7 s( 25.97%)p 2.85( 73.98%)d 0.00( 0.06%) 0.0000 0.5095 -0.0070 -0.0025 -0.3557 -0.0027 0.6828 0.0220 0.3822 -0.0207 -0.0127 -0.0088 0.0161 -0.0081 -0.0007 30. (1.98580) BD ( 1) C 6- H 10 ( 62.22%) 0.7888* C 6 s( 24.03%)p 3.16( 75.88%)d 0.00( 0.09%) 0.0000 0.4902 0.0005 0.0015 -0.8036 0.0127 0.1565 0.0217 -0.2965 -0.0029 -0.0077 0.0157 -0.0032 0.0207 -0.0102 ( 37.78%) 0.6147* H 10 s(100.00%) 1.0000 0.0013 31. (1.98722) BD ( 1) C 6- H 11 ( 62.23%) 0.7889* C 6 s( 24.17%)p 3.13( 75.74%)d 0.00( 0.08%) 0.0000 0.4917 0.0008 0.0016 0.4677 -0.0217 0.7302 0.0039 -0.0705 -0.0103 0.0227 -0.0011 -0.0034 -0.0101 -0.0146 ( 37.77%) 0.6146* H 11 s(100.00%) 1.0000 0.0017 32. (1.98168) BD ( 1) C 7- H 8 ( 62.40%) 0.7899* C 7 s( 23.67%)p 3.22( 76.24%)d 0.00( 0.08%) 0.0000 0.4866 0.0003 0.0015 -0.5385 0.0179 -0.2974 0.0104 -0.6192 -0.0134 0.0117 0.0213 0.0126 0.0063 0.0071 ( 37.60%) 0.6132* H 8 s(100.00%) 1.0000 0.0020 33. (1.98656) BD ( 1) C 7- H 9 ( 62.62%) 0.7913* C 7 s( 24.33%)p 3.11( 75.59%)d 0.00( 0.09%) 0.0000 0.4932 0.0002 0.0015 0.7487 -0.0132 0.2320 -0.0028 -0.3755 -0.0182 0.0113 -0.0182 -0.0053 0.0183 -0.0060 ( 37.38%) 0.6114* H 9 s(100.00%) 1.0000 0.0018 34. (1.98672) BD ( 1) C 16- H 17 ( 62.62%) 0.7913* C 16 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.08%) 0.0000 0.4859 0.0027 -0.0007 0.7381 -0.0038 -0.0089 -0.0170 -0.4667 0.0002 0.0013 -0.0225 -0.0006 0.0175 -0.0026 ( 37.38%) 0.6114* H 17 s(100.00%) 1.0000 0.0019 35. (1.98796) BD ( 1) C 16- H 18 ( 62.06%) 0.7878* C 16 s( 23.53%)p 3.25( 76.38%)d 0.00( 0.08%) 0.0000 0.4851 0.0021 -0.0007 0.0838 0.0044 -0.5795 -0.0121 0.6485 -0.0139 -0.0032 0.0034 -0.0242 -0.0104 0.0111 ( 37.94%) 0.6160* H 18 s(100.00%) 1.0000 0.0007 36. (1.98865) BD ( 1) C 16- H 19 ( 61.66%) 0.7852* C 16 s( 23.56%)p 3.24( 76.36%)d 0.00( 0.09%) 0.0000 0.4854 0.0021 -0.0008 -0.6504 0.0096 -0.2677 -0.0162 -0.5182 -0.0024 0.0103 0.0229 0.0085 0.0126 0.0002 ( 38.34%) 0.6192* H 19 s(100.00%) 1.0000 0.0006 37. (1.98880) BD ( 1) C 20- H 21 ( 61.92%) 0.7869* C 20 s( 23.38%)p 3.27( 76.54%)d 0.00( 0.09%) 0.0000 0.4835 0.0013 0.0010 -0.1016 -0.0162 -0.8576 0.0038 -0.1389 -0.0084 0.0051 0.0010 0.0076 -0.0244 -0.0139 ( 38.08%) 0.6171* H 21 s(100.00%) 1.0000 0.0008 38. (1.98788) BD ( 1) C 20- H 22 ( 61.91%) 0.7869* C 20 s( 23.17%)p 3.31( 76.74%)d 0.00( 0.09%) 0.0000 0.4814 0.0016 0.0011 -0.6333 -0.0123 0.2578 -0.0044 0.5473 -0.0133 -0.0107 -0.0230 0.0099 0.0107 0.0033 ( 38.09%) 0.6171* H 22 s(100.00%) 1.0000 0.0009 39. (1.99023) BD ( 1) C 20- H 23 ( 61.68%) 0.7854* C 20 s( 24.12%)p 3.14( 75.79%)d 0.00( 0.09%) 0.0000 0.4911 -0.0006 0.0009 -0.1134 -0.0189 0.4130 -0.0090 -0.7577 -0.0007 -0.0029 0.0058 -0.0212 -0.0051 0.0186 ( 38.32%) 0.6190* H 23 s(100.00%) 1.0000 0.0002 40. (1.98886) BD ( 1) C 24- H 25 ( 61.93%) 0.7870* C 24 s( 23.30%)p 3.29( 76.61%)d 0.00( 0.09%) 0.0000 0.4827 0.0006 0.0010 -0.5977 0.0069 0.2838 -0.0116 0.5726 0.0124 -0.0119 -0.0226 0.0108 0.0092 0.0035 ( 38.07%) 0.6170* H 25 s(100.00%) 1.0000 0.0008 41. (1.98849) BD ( 1) C 24- H 26 ( 62.00%) 0.7874* C 24 s( 23.39%)p 3.27( 76.52%)d 0.00( 0.09%) 0.0000 0.4836 0.0011 0.0010 -0.1658 0.0039 -0.8431 -0.0038 -0.1629 0.0183 0.0094 0.0021 0.0098 -0.0228 -0.0127 ( 38.00%) 0.6165* H 26 s(100.00%) 1.0000 0.0008 42. (1.98871) BD ( 1) C 24- H 27 ( 61.82%) 0.7862* C 24 s( 24.03%)p 3.16( 75.88%)d 0.00( 0.09%) 0.0000 0.4902 0.0002 0.0010 0.7830 -0.0082 0.0543 -0.0136 0.3772 0.0154 0.0030 0.0198 0.0010 0.0209 -0.0066 ( 38.18%) 0.6179* H 27 s(100.00%) 1.0000 0.0005 ---------------- non-Lewis ---------------------------------------------------- 43. (0.04182) BD*( 1) C 1- C 2 ( 50.34%) 0.7095* C 1 s( 23.68%)p 3.22( 76.26%)d 0.00( 0.06%) 0.0000 -0.4865 -0.0119 -0.0006 -0.6393 0.0186 0.2389 0.0241 0.5440 -0.0012 0.0040 0.0201 -0.0037 -0.0117 -0.0006 ( 49.66%) -0.7047* C 2 s( 24.61%)p 3.06( 75.34%)d 0.00( 0.05%) 0.0000 -0.4959 -0.0095 0.0005 0.6981 -0.0011 -0.0306 0.0370 -0.5134 0.0098 0.0068 0.0179 -0.0050 -0.0109 -0.0043 44. (0.03214) BD*( 1) C 1- C 5 ( 49.46%) 0.7033* C 1 s( 23.74%)p 3.21( 76.20%)d 0.00( 0.05%) 0.0000 -0.4871 -0.0099 -0.0001 -0.0901 0.0299 -0.8509 0.0058 -0.1690 -0.0198 -0.0088 0.0002 -0.0045 0.0176 0.0117 ( 50.54%) -0.7109* C 5 s( 24.71%)p 3.04( 75.23%)d 0.00( 0.06%) 0.0000 -0.4970 -0.0111 -0.0006 0.2388 0.0327 0.8313 -0.0123 0.0468 -0.0279 -0.0056 -0.0016 -0.0056 0.0198 0.0113 45. (0.02024) BD*( 1) C 1- C 20 ( 48.78%) 0.6984* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5139 0.0118 0.0007 0.7598 0.0074 0.1401 0.0071 0.3717 -0.0086 -0.0064 -0.0140 -0.0015 -0.0143 0.0047 ( 51.22%) -0.7157* C 20 s( 29.26%)p 2.42( 70.68%)d 0.00( 0.06%) 0.0000 -0.5409 0.0041 0.0037 -0.7580 0.0015 -0.1622 0.0001 -0.3254 -0.0009 -0.0067 -0.0147 -0.0035 -0.0159 0.0062 46. (0.01939) BD*( 1) C 1- C 24 ( 48.82%) 0.6987* C 1 s( 26.01%)p 2.84( 73.94%)d 0.00( 0.05%) 0.0000 -0.5099 0.0104 0.0003 -0.0688 0.0136 0.4449 0.0053 -0.7325 -0.0031 0.0005 -0.0027 0.0174 0.0041 -0.0123 ( 51.18%) -0.7154* C 24 s( 29.20%)p 2.42( 70.74%)d 0.00( 0.06%) 0.0000 -0.5404 0.0036 0.0036 0.0281 0.0018 -0.4522 0.0001 0.7086 -0.0014 0.0011 -0.0013 0.0185 0.0060 -0.0136 47. (0.08125) BD*( 1) C 2- C 3 ( 47.45%) 0.6889* C 2 s( 22.61%)p 3.42( 77.32%)d 0.00( 0.07%) 0.0000 -0.4754 -0.0114 -0.0013 -0.6940 -0.0139 -0.2696 0.0253 -0.4667 0.0126 -0.0135 -0.0186 -0.0095 -0.0090 0.0010 ( 52.55%) -0.7249* C 3 s( 34.44%)p 1.90( 65.49%)d 0.00( 0.06%) 0.0000 -0.5863 -0.0263 0.0014 0.5430 -0.0292 0.3785 0.0135 0.4645 0.0022 -0.0139 -0.0175 -0.0075 -0.0088 0.0004 48. (0.02469) BD*( 1) C 2- C 7 ( 48.64%) 0.6975* C 2 s( 23.19%)p 3.31( 76.76%)d 0.00( 0.05%) 0.0000 -0.4816 -0.0034 0.0003 0.1126 -0.0092 -0.5701 0.0273 0.6545 0.0263 0.0015 -0.0018 0.0192 0.0109 -0.0014 ( 51.36%) -0.7166* C 7 s( 25.89%)p 2.86( 74.05%)d 0.00( 0.06%) 0.0000 -0.5088 -0.0049 0.0014 -0.1457 -0.0068 0.6245 0.0132 -0.5732 0.0214 0.0040 -0.0042 0.0200 0.0094 -0.0069 49. (0.01894) BD*( 1) C 2- C 16 ( 48.06%) 0.6933* C 2 s( 29.38%)p 2.40( 70.58%)d 0.00( 0.04%) 0.0000 -0.5415 0.0245 0.0012 -0.1310 0.0023 0.7743 0.0046 0.2985 0.0042 0.0069 0.0014 -0.0109 0.0133 0.0060 ( 51.94%) -0.7207* C 16 s( 29.26%)p 2.42( 70.68%)d 0.00( 0.06%) 0.0000 -0.5408 0.0095 -0.0027 0.1548 0.0022 -0.7688 -0.0036 -0.3030 0.0010 0.0069 0.0028 -0.0137 0.0168 0.0076 50. (0.06948) BD*( 1) C 3- C 4 ( 51.92%) 0.7206* C 3 s( 33.39%)p 1.99( 66.55%)d 0.00( 0.06%) 0.0000 0.5775 0.0175 0.0016 -0.2112 0.0344 0.6426 0.0019 0.4546 0.0104 -0.0126 -0.0098 0.0153 -0.0120 -0.0015 ( 48.08%) -0.6934* C 4 s( 24.29%)p 3.11( 75.65%)d 0.00( 0.07%) 0.0000 0.4928 0.0035 -0.0003 0.3800 0.0267 -0.6537 0.0058 -0.4288 0.0105 -0.0124 -0.0083 0.0185 -0.0107 -0.0015 51. (0.01276) BD*( 1) C 3- O 15 ( 66.51%) 0.8155* C 3 s( 32.09%)p 2.11( 67.75%)d 0.00( 0.16%) 0.0000 0.5620 -0.0716 0.0021 0.7751 0.0683 -0.2670 -0.0184 0.0213 0.0052 -0.0208 -0.0003 -0.0047 0.0276 -0.0188 ( 33.49%) -0.5787* O 15 s( 44.65%)p 1.23( 55.04%)d 0.01( 0.31%) 0.0000 0.6681 -0.0112 -0.0023 -0.7035 0.0079 0.2351 -0.0030 -0.0124 -0.0006 -0.0296 0.0010 -0.0035 0.0386 -0.0273 52. (0.08231) BD*( 2) C 3- O 15 ( 66.89%) 0.8179* C 3 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0032 -0.0005 0.0001 0.2279 -0.0065 0.6083 -0.0212 -0.7581 0.0261 0.0237 -0.0337 0.0121 0.0196 -0.0016 ( 33.11%) -0.5754* O 15 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0037 0.0001 0.0000 0.2203 -0.0028 0.6088 -0.0081 -0.7601 0.0100 -0.0272 0.0382 -0.0138 -0.0216 0.0016 53. (0.01456) BD*( 1) C 4- C 5 ( 49.93%) 0.7066* C 4 s( 27.18%)p 2.68( 72.77%)d 0.00( 0.06%) 0.0000 0.5213 -0.0037 -0.0033 -0.8200 -0.0080 0.0634 0.0219 -0.2246 0.0164 0.0021 0.0135 0.0027 0.0175 -0.0074 ( 50.07%) -0.7076* C 5 s( 24.53%)p 3.07( 75.41%)d 0.00( 0.06%) 0.0000 0.4952 0.0008 -0.0009 0.8064 -0.0087 0.0485 0.0321 0.3146 0.0379 -0.0017 0.0111 -0.0006 0.0194 -0.0098 54. (0.00996) BD*( 1) C 4- H 13 ( 36.94%) 0.6078* C 4 s( 24.00%)p 3.16( 75.92%)d 0.00( 0.08%) 0.0000 -0.4899 0.0013 -0.0013 -0.0656 -0.0107 0.1532 -0.0223 -0.8549 0.0009 0.0010 -0.0053 0.0110 0.0027 -0.0251 ( 63.06%) -0.7941* H 13 s(100.00%) -1.0000 -0.0014 55. (0.01076) BD*( 1) C 4- H 14 ( 36.99%) 0.6082* C 4 s( 24.39%)p 3.10( 75.53%)d 0.00( 0.08%) 0.0000 -0.4939 0.0016 -0.0013 -0.4213 -0.0030 -0.7374 0.0014 0.1830 -0.0228 -0.0212 0.0065 0.0089 0.0099 0.0102 ( 63.01%) -0.7938* H 14 s(100.00%) -1.0000 -0.0017 56. (0.01513) BD*( 1) C 5- C 6 ( 49.60%) 0.7043* C 5 s( 24.69%)p 3.05( 75.26%)d 0.00( 0.06%) 0.0000 -0.4969 -0.0002 0.0014 0.0189 0.0280 -0.3488 -0.0379 0.7926 -0.0100 -0.0011 0.0024 0.0114 0.0017 -0.0204 ( 50.40%) -0.7099* C 6 s( 26.30%)p 2.80( 73.65%)d 0.00( 0.06%) 0.0000 -0.5128 -0.0023 0.0018 0.0373 0.0145 0.2422 -0.0276 -0.8218 -0.0091 0.0006 0.0004 0.0139 0.0036 -0.0187 57. (0.01777) BD*( 1) C 5- H 12 ( 36.95%) 0.6079* C 5 s( 25.73%)p 2.88( 74.19%)d 0.00( 0.08%) 0.0000 -0.5071 0.0102 -0.0011 0.5386 -0.0103 -0.4278 0.0014 -0.5183 0.0084 0.0149 0.0181 -0.0145 -0.0035 -0.0016 ( 63.05%) -0.7940* H 12 s(100.00%) -1.0000 -0.0033 58. (0.01045) BD*( 1) C 6- C 7 ( 50.24%) 0.7088* C 6 s( 25.35%)p 2.94( 74.59%)d 0.00( 0.06%) 0.0000 -0.5035 0.0052 0.0022 -0.3638 -0.0038 0.6185 -0.0107 0.4796 0.0294 0.0147 0.0079 -0.0141 0.0091 0.0040 ( 49.76%) -0.7054* C 7 s( 25.97%)p 2.85( 73.98%)d 0.00( 0.06%) 0.0000 -0.5095 0.0070 0.0025 0.3557 0.0027 -0.6828 -0.0220 -0.3822 0.0207 0.0127 0.0088 -0.0161 0.0081 0.0007 59. (0.01041) BD*( 1) C 6- H 10 ( 37.78%) 0.6147* C 6 s( 24.03%)p 3.16( 75.88%)d 0.00( 0.09%) 0.0000 -0.4902 -0.0005 -0.0015 0.8036 -0.0127 -0.1565 -0.0217 0.2965 0.0029 0.0077 -0.0157 0.0032 -0.0207 0.0102 ( 62.22%) -0.7888* H 10 s(100.00%) -1.0000 -0.0013 60. (0.01052) BD*( 1) C 6- H 11 ( 37.77%) 0.6146* C 6 s( 24.17%)p 3.13( 75.74%)d 0.00( 0.08%) 0.0000 -0.4917 -0.0008 -0.0016 -0.4677 0.0217 -0.7302 -0.0039 0.0705 0.0103 -0.0227 0.0011 0.0034 0.0101 0.0146 ( 62.23%) -0.7889* H 11 s(100.00%) -1.0000 -0.0017 61. (0.01172) BD*( 1) C 7- H 8 ( 37.60%) 0.6132* C 7 s( 23.67%)p 3.22( 76.24%)d 0.00( 0.08%) 0.0000 -0.4866 -0.0003 -0.0015 0.5385 -0.0179 0.2974 -0.0104 0.6192 0.0134 -0.0117 -0.0213 -0.0126 -0.0063 -0.0071 ( 62.40%) -0.7899* H 8 s(100.00%) -1.0000 -0.0020 62. (0.01019) BD*( 1) C 7- H 9 ( 37.38%) 0.6114* C 7 s( 24.33%)p 3.11( 75.59%)d 0.00( 0.09%) 0.0000 -0.4932 -0.0002 -0.0015 -0.7487 0.0132 -0.2320 0.0028 0.3755 0.0182 -0.0113 0.0182 0.0053 -0.0183 0.0060 ( 62.62%) -0.7913* H 9 s(100.00%) -1.0000 -0.0018 63. (0.00694) BD*( 1) C 16- H 17 ( 37.38%) 0.6114* C 16 s( 23.61%)p 3.23( 76.30%)d 0.00( 0.08%) 0.0000 -0.4859 -0.0027 0.0007 -0.7381 0.0038 0.0089 0.0170 0.4667 -0.0002 -0.0013 0.0225 0.0006 -0.0175 0.0026 ( 62.62%) -0.7913* H 17 s(100.00%) -1.0000 -0.0019 64. (0.00604) BD*( 1) C 16- H 18 ( 37.94%) 0.6160* C 16 s( 23.53%)p 3.25( 76.38%)d 0.00( 0.08%) 0.0000 -0.4851 -0.0021 0.0007 -0.0838 -0.0044 0.5795 0.0121 -0.6485 0.0139 0.0032 -0.0034 0.0242 0.0104 -0.0111 ( 62.06%) -0.7878* H 18 s(100.00%) -1.0000 -0.0007 65. (0.00597) BD*( 1) C 16- H 19 ( 38.34%) 0.6192* C 16 s( 23.56%)p 3.24( 76.36%)d 0.00( 0.09%) 0.0000 -0.4854 -0.0021 0.0008 0.6504 -0.0096 0.2677 0.0162 0.5182 0.0024 -0.0103 -0.0229 -0.0085 -0.0126 -0.0002 ( 61.66%) -0.7852* H 19 s(100.00%) -1.0000 -0.0006 66. (0.00624) BD*( 1) C 20- H 21 ( 38.08%) 0.6171* C 20 s( 23.38%)p 3.27( 76.54%)d 0.00( 0.09%) 0.0000 -0.4835 -0.0013 -0.0010 0.1016 0.0162 0.8576 -0.0038 0.1389 0.0084 -0.0051 -0.0010 -0.0076 0.0244 0.0139 ( 61.92%) -0.7869* H 21 s(100.00%) -1.0000 -0.0008 67. (0.00635) BD*( 1) C 20- H 22 ( 38.09%) 0.6171* C 20 s( 23.17%)p 3.31( 76.74%)d 0.00( 0.09%) 0.0000 -0.4814 -0.0016 -0.0011 0.6333 0.0123 -0.2578 0.0044 -0.5473 0.0133 0.0107 0.0230 -0.0099 -0.0107 -0.0033 ( 61.91%) -0.7869* H 22 s(100.00%) -1.0000 -0.0009 68. (0.00648) BD*( 1) C 20- H 23 ( 38.32%) 0.6190* C 20 s( 24.12%)p 3.14( 75.79%)d 0.00( 0.09%) 0.0000 -0.4911 0.0006 -0.0009 0.1134 0.0189 -0.4130 0.0090 0.7577 0.0007 0.0029 -0.0058 0.0212 0.0051 -0.0186 ( 61.68%) -0.7854* H 23 s(100.00%) -1.0000 -0.0002 69. (0.00622) BD*( 1) C 24- H 25 ( 38.07%) 0.6170* C 24 s( 23.30%)p 3.29( 76.61%)d 0.00( 0.09%) 0.0000 -0.4827 -0.0006 -0.0010 0.5977 -0.0069 -0.2838 0.0116 -0.5726 -0.0124 0.0119 0.0226 -0.0108 -0.0092 -0.0035 ( 61.93%) -0.7870* H 25 s(100.00%) -1.0000 -0.0008 70. (0.00637) BD*( 1) C 24- H 26 ( 38.00%) 0.6165* C 24 s( 23.39%)p 3.27( 76.52%)d 0.00( 0.09%) 0.0000 -0.4836 -0.0011 -0.0010 0.1658 -0.0039 0.8431 0.0038 0.1629 -0.0183 -0.0094 -0.0021 -0.0098 0.0228 0.0127 ( 62.00%) -0.7874* H 26 s(100.00%) -1.0000 -0.0008 71. (0.00639) BD*( 1) C 24- H 27 ( 38.18%) 0.6179* C 24 s( 24.03%)p 3.16( 75.88%)d 0.00( 0.09%) 0.0000 -0.4902 -0.0002 -0.0010 -0.7830 0.0082 -0.0543 0.0136 -0.3772 -0.0154 -0.0030 -0.0198 -0.0010 -0.0209 0.0066 ( 61.82%) -0.7862* H 27 s(100.00%) -1.0000 -0.0005 72. (0.00299) RY ( 1) C 1 s( 0.07%)p99.99( 90.13%)d99.99( 9.80%) 0.0000 -0.0122 0.0228 0.0015 0.0030 0.3001 -0.0080 -0.5089 0.0110 0.7430 0.0408 0.0732 0.2137 0.1016 -0.1871 73. (0.00248) RY ( 2) C 1 s( 0.71%)p99.99( 92.06%)d10.26( 7.24%) 0.0000 0.0252 0.0801 0.0015 0.0154 0.4401 0.0023 0.7836 -0.0044 0.3356 0.0494 0.0459 -0.0428 0.2547 0.0331 74. (0.00174) RY ( 3) C 1 s( 0.71%)p99.99( 87.54%)d16.51( 11.75%) 0.0000 -0.0292 0.0761 -0.0216 -0.0122 -0.7718 -0.0164 0.2228 0.0001 0.4793 -0.1255 -0.2935 0.0766 0.0790 0.0591 75. (0.00071) RY ( 4) C 1 s( 86.82%)p 0.02( 1.87%)d 0.13( 11.31%) 0.0000 0.0059 0.9317 -0.0071 -0.0201 0.0831 -0.0150 -0.0090 0.0096 -0.1050 -0.0366 -0.1783 0.1517 -0.1853 -0.1503 76. (0.00043) RY ( 5) C 1 s( 0.06%)p 0.87( 0.05%)d99.99( 99.89%) 0.0000 0.0017 0.0138 0.0205 -0.0008 0.0217 -0.0008 -0.0056 0.0002 -0.0055 0.4781 -0.0222 0.5391 -0.1047 0.6842 77. (0.00038) RY ( 6) C 1 s( 2.49%)p 0.11( 0.27%)d39.10( 97.24%) 0.0000 0.0035 0.1476 0.0555 0.0036 -0.0246 0.0094 -0.0427 -0.0015 0.0136 -0.6964 0.5337 0.1293 0.1149 0.4155 78. (0.00024) RY ( 7) C 1 s( 0.01%)p99.99( 9.80%)d99.99( 90.19%) 0.0000 0.0016 -0.0009 0.0116 -0.0013 -0.0347 0.0118 -0.0739 0.0247 -0.3010 -0.0254 -0.1585 0.4194 0.8136 -0.1957 79. (0.00023) RY ( 8) C 1 s( 1.34%)p 8.90( 11.92%)d64.71( 86.74%) 0.0000 0.0076 -0.0708 0.0913 -0.0180 0.3075 0.0185 -0.1539 0.0022 0.0176 -0.3627 -0.7292 -0.2136 0.0555 0.3943 80. (0.00015) RY ( 9) C 1 s( 17.69%)p 0.31( 5.53%)d 4.34( 76.78%) 0.0000 0.0128 -0.2860 0.3081 0.0005 0.0966 -0.0114 0.2086 0.0012 -0.0486 -0.3235 -0.1572 0.5967 -0.4247 -0.3194 81. (0.00001) RY (10) C 1 s( 90.26%)p 0.01( 0.88%)d 0.10( 8.87%) 82. (0.00386) RY ( 1) C 2 s( 2.33%)p39.74( 92.66%)d 2.15( 5.00%) 0.0000 0.0036 0.1525 -0.0060 -0.0009 -0.8107 0.0016 0.1734 0.0016 -0.4893 0.0819 0.1459 0.1370 0.0344 -0.0458 83. (0.00214) RY ( 2) C 2 s( 0.57%)p99.99( 85.75%)d24.17( 13.69%) 0.0000 0.0433 0.0570 -0.0233 -0.0056 0.0983 0.0254 0.9085 0.0093 0.1470 -0.2257 -0.1453 0.2064 -0.1457 -0.0313 84. (0.00177) RY ( 3) C 2 s( 0.51%)p99.99( 87.18%)d24.22( 12.31%) 0.0000 0.0223 0.0675 -0.0055 0.0017 -0.4937 0.0134 -0.0685 0.0017 0.7894 0.0546 0.0785 -0.1533 -0.2950 -0.0586 85. (0.00082) RY ( 4) C 2 s( 87.62%)p 0.03( 2.36%)d 0.11( 10.02%) 0.0000 0.0025 0.9349 -0.0457 0.0019 0.1481 -0.0293 0.0240 -0.0141 0.0070 0.1934 -0.0664 -0.2027 0.0817 0.1029 86. (0.00042) RY ( 5) C 2 s( 0.71%)p 1.33( 0.94%)d99.99( 98.35%) 0.0000 -0.0021 0.0769 -0.0342 0.0037 0.0114 -0.0044 -0.0036 0.0102 -0.0956 -0.4493 0.0839 -0.4467 0.0654 -0.7555 87. (0.00032) RY ( 6) C 2 s( 1.05%)p 0.65( 0.68%)d93.85( 98.27%) 0.0000 0.0006 0.1023 0.0028 -0.0017 -0.0191 -0.0046 -0.0355 -0.0031 0.0717 -0.6445 0.5507 -0.0188 0.1981 0.4738 88. (0.00025) RY ( 7) C 2 s( 0.50%)p17.12( 8.52%)d99.99( 90.98%) 0.0000 -0.0075 0.0631 0.0306 -0.0241 0.2499 -0.0050 0.0192 0.0107 -0.1473 0.2261 0.6527 0.1302 -0.6231 -0.1654 89. (0.00019) RY ( 8) C 2 s( 7.24%)p 1.77( 12.85%)d11.04( 79.91%) 0.0000 -0.0185 0.2652 -0.0416 0.0092 -0.0083 0.0063 -0.3543 -0.0142 0.0500 -0.3730 -0.2357 0.7242 -0.1732 -0.2236 90. (0.00015) RY ( 9) C 2 s( 1.40%)p 6.41( 8.97%)d64.07( 89.63%) 0.0000 0.0115 0.0148 0.1168 -0.0182 0.0633 0.0035 0.0961 -0.0212 0.2751 0.2994 0.3849 0.3617 0.6462 -0.3318 91. (0.00003) RY (10) C 2 s( 98.29%)p 0.00( 0.08%)d 0.02( 1.63%) 92. (0.01972) RY ( 1) C 3 s( 21.43%)p 3.67( 78.54%)d 0.00( 0.03%) 0.0000 0.0747 0.4543 0.0482 0.0609 -0.8254 -0.0187 0.3159 0.0023 0.0145 -0.0116 -0.0082 0.0093 0.0008 -0.0067 93. (0.00580) RY ( 2) C 3 s( 0.10%)p99.99( 51.41%)d99.99( 48.49%) 0.0000 0.0103 0.0226 0.0198 0.0111 -0.1970 0.0225 -0.5014 0.0206 -0.4720 0.4288 0.4414 -0.1183 0.3027 0.0234 94. (0.00346) RY ( 3) C 3 s( 6.92%)p 9.94( 68.71%)d 3.53( 24.38%) 0.0000 -0.0059 0.2593 -0.0433 0.0053 -0.0598 -0.0349 -0.5577 0.0406 0.6079 0.2772 -0.3374 0.1754 0.1402 -0.0515 95. (0.00209) RY ( 4) C 3 s( 56.91%)p 0.41( 23.25%)d 0.35( 19.84%) 0.0000 -0.0101 0.7414 -0.1386 0.0585 0.3532 -0.0086 -0.1192 -0.0108 -0.3000 -0.0548 0.0215 0.1353 -0.3943 0.1456 96. (0.00137) RY ( 5) C 3 s( 7.57%)p 6.04( 45.76%)d 6.16( 46.67%) 0.0000 -0.0114 0.2289 -0.1524 0.0185 0.2953 0.0059 0.4807 0.0069 0.3727 0.4528 0.4122 -0.1476 0.2559 0.0667 97. (0.00040) RY ( 6) C 3 s( 19.92%)p 0.10( 1.99%)d 3.92( 78.08%) 0.0000 0.0170 -0.2382 0.3771 0.0141 -0.0968 -0.0078 0.0410 0.0002 0.0929 0.4191 0.1026 0.3090 -0.5173 0.4812 98. (0.00029) RY ( 7) C 3 s( 1.02%)p 0.07( 0.07%)d96.59( 98.90%) 0.0000 -0.0010 -0.0278 0.0973 0.0024 0.0011 0.0020 0.0248 -0.0040 0.0097 0.2854 0.1050 -0.0223 -0.4491 -0.8333 99. (0.00005) RY ( 8) C 3 s( 47.45%)p 0.06( 2.66%)d 1.05( 49.89%) 100. (0.00005) RY ( 9) C 3 s( 15.27%)p 1.41( 21.48%)d 4.14( 63.25%) 101. (0.00001) RY (10) C 3 s( 23.49%)p 0.28( 6.55%)d 2.98( 69.96%) 102. (0.00278) RY ( 1) C 4 s( 3.04%)p28.90( 87.99%)d 2.95( 8.97%) 0.0000 -0.0116 0.1740 0.0051 -0.0112 0.1456 -0.0129 -0.4202 0.0240 0.8254 0.1121 -0.1523 0.0655 0.0305 -0.2206 103. (0.00195) RY ( 2) C 4 s( 1.59%)p58.58( 93.18%)d 3.29( 5.23%) 0.0000 0.0128 0.1242 -0.0179 0.0151 -0.9599 -0.0211 -0.0362 0.0027 0.0914 0.1966 0.0174 0.0814 -0.0781 -0.0240 104. (0.00174) RY ( 3) C 4 s( 21.73%)p 3.32( 72.25%)d 0.28( 6.02%) 0.0000 -0.0257 0.4644 0.0313 0.0084 0.0168 0.0104 0.7835 -0.0045 0.3289 -0.2311 -0.0539 0.0358 -0.0277 0.0425 105. (0.00050) RY ( 4) C 4 s( 57.32%)p 0.27( 15.54%)d 0.47( 27.14%) 0.0000 0.0072 0.7554 -0.0497 -0.0100 0.1802 0.0018 -0.2273 -0.0040 -0.2668 0.3846 0.2407 0.1029 -0.1398 0.1883 106. (0.00016) RY ( 5) C 4 s( 0.04%)p 7.09( 0.31%)d99.99( 99.65%) 0.0000 0.0003 0.0156 0.0138 -0.0011 -0.0078 -0.0056 -0.0370 0.0037 0.0399 -0.2444 0.5648 -0.3503 -0.5292 -0.4636 107. (0.00011) RY ( 6) C 4 s( 16.98%)p 0.40( 6.79%)d 4.49( 76.23%) 0.0000 0.0145 0.3078 -0.2737 0.0182 -0.1148 0.0035 -0.1917 0.0037 -0.1327 -0.4478 0.1135 -0.1919 0.6735 -0.2416 108. (0.00004) RY ( 7) C 4 s( 1.44%)p 7.43( 10.69%)d61.05( 87.87%) 109. (0.00002) RY ( 8) C 4 s( 4.50%)p 0.14( 0.61%)d21.08( 94.88%) 110. (0.00002) RY ( 9) C 4 s( 10.62%)p 0.78( 8.34%)d 7.63( 81.04%) 111. (0.00000) RY (10) C 4 s( 82.87%)p 0.05( 4.43%)d 0.15( 12.69%) 112. (0.00276) RY ( 1) C 5 s( 5.05%)p15.81( 79.79%)d 3.00( 15.16%) 0.0000 0.0402 0.2208 0.0089 0.0289 0.6677 -0.0260 -0.1002 -0.0265 -0.5830 -0.1979 -0.2372 0.2312 -0.0336 -0.0390 113. (0.00218) RY ( 2) C 5 s( 0.11%)p99.99( 93.09%)d61.49( 6.80%) 0.0000 -0.0014 0.0330 -0.0036 -0.0111 0.6037 0.0026 -0.1445 -0.0131 0.7384 -0.0851 -0.0979 -0.1509 -0.1357 0.0998 114. (0.00103) RY ( 3) C 5 s( 0.24%)p99.99( 80.67%)d79.82( 19.09%) 0.0000 -0.0254 0.0408 -0.0091 -0.0205 0.2384 0.0031 0.8655 0.0151 -0.0051 0.2991 0.0895 -0.0742 -0.2053 -0.2141 115. (0.00065) RY ( 4) C 5 s( 92.34%)p 0.03( 2.62%)d 0.05( 5.04%) 0.0000 -0.0049 0.9609 0.0010 -0.0108 -0.1355 0.0169 -0.0320 0.0114 0.0796 0.1181 0.0918 -0.1160 0.1147 0.0375 116. (0.00030) RY ( 5) C 5 s( 0.12%)p16.87( 2.01%)d99.99( 97.87%) 0.0000 -0.0030 -0.0125 0.0320 -0.0018 0.0886 -0.0031 0.0437 0.0003 0.1015 0.3672 0.2405 0.6978 0.1103 0.5357 117. (0.00028) RY ( 6) C 5 s( 0.14%)p19.95( 2.74%)d99.99( 97.12%) 0.0000 -0.0050 0.0316 -0.0186 -0.0114 0.0549 -0.0028 0.1554 0.0001 -0.0093 -0.6688 0.7174 0.0308 -0.0330 0.0849 118. (0.00011) RY ( 7) C 5 s( 0.08%)p66.15( 5.15%)d99.99( 94.78%) 0.0000 0.0057 0.0270 -0.0043 0.0204 -0.0969 -0.0009 -0.0116 0.0250 -0.2022 0.0193 -0.0668 -0.3090 -0.6839 0.6163 119. (0.00007) RY ( 8) C 5 s( 0.41%)p43.10( 17.83%)d99.99( 81.75%) 120. (0.00003) RY ( 9) C 5 s( 30.52%)p 0.40( 12.06%)d 1.88( 57.42%) 121. (0.00001) RY (10) C 5 s( 71.34%)p 0.06( 3.94%)d 0.35( 24.72%) 122. (0.00378) RY ( 1) C 6 s( 0.74%)p99.99( 91.74%)d10.23( 7.52%) 0.0000 -0.0030 0.0857 0.0025 -0.0307 -0.8973 -0.0149 -0.2756 -0.0095 -0.1871 0.1570 -0.1308 -0.0136 -0.1823 -0.0059 123. (0.00142) RY ( 2) C 6 s( 5.04%)p15.49( 78.03%)d 3.36( 16.93%) 0.0000 -0.0286 0.2194 0.0377 0.0052 -0.2261 0.0105 0.8446 -0.0126 -0.1248 -0.0244 -0.1507 0.2177 0.1288 0.2864 124. (0.00062) RY ( 3) C 6 s( 25.66%)p 2.43( 62.36%)d 0.47( 11.98%) 0.0000 0.0076 0.5057 -0.0292 0.0098 -0.1482 -0.0093 0.0729 -0.0179 0.7719 -0.1692 0.0916 -0.0455 -0.1356 -0.2497 125. (0.00055) RY ( 4) C 6 s( 63.12%)p 0.51( 32.32%)d 0.07( 4.56%) 0.0000 -0.0014 0.7941 -0.0258 -0.0022 0.2321 0.0021 -0.1504 0.0108 -0.4966 -0.0330 -0.0152 -0.2049 -0.0340 -0.0340 126. (0.00021) RY ( 5) C 6 s( 1.15%)p 0.76( 0.87%)d85.16( 97.98%) 0.0000 0.0022 0.1050 -0.0216 0.0022 -0.0208 -0.0006 -0.0821 0.0011 -0.0395 0.1274 0.7971 0.4428 -0.1895 0.3100 127. (0.00006) RY ( 6) C 6 s( 1.58%)p 2.85( 4.50%)d59.52( 93.92%) 128. (0.00004) RY ( 7) C 6 s( 8.84%)p 2.06( 18.20%)d 8.25( 72.96%) 129. (0.00002) RY ( 8) C 6 s( 2.40%)p 0.55( 1.31%)d40.20( 96.30%) 130. (0.00001) RY ( 9) C 6 s( 7.75%)p 0.89( 6.90%)d11.01( 85.35%) 131. (0.00000) RY (10) C 6 s( 83.87%)p 0.05( 3.92%)d 0.15( 12.21%) 132. (0.00304) RY ( 1) C 7 s( 0.09%)p99.99( 90.45%)d99.99( 9.46%) 0.0000 0.0008 0.0296 -0.0042 -0.0312 -0.8625 -0.0087 -0.3649 -0.0076 -0.1625 0.0028 -0.2666 -0.1265 0.0435 -0.0750 133. (0.00166) RY ( 2) C 7 s( 1.30%)p65.24( 84.63%)d10.85( 14.07%) 0.0000 0.0201 0.1105 -0.0187 0.0016 -0.3348 -0.0124 0.5256 0.0101 0.6765 0.1711 -0.0879 0.0066 0.1665 0.2756 134. (0.00084) RY ( 3) C 7 s( 40.81%)p 1.24( 50.43%)d 0.21( 8.75%) 0.0000 -0.0188 0.6383 0.0185 0.0032 -0.1133 -0.0028 0.5303 -0.0044 -0.4586 -0.0581 0.1104 -0.2059 -0.1006 -0.1396 135. (0.00051) RY ( 4) C 7 s( 55.94%)p 0.57( 31.82%)d 0.22( 12.24%) 0.0000 0.0103 0.7467 -0.0418 -0.0050 0.1842 0.0134 -0.4862 0.0014 0.2184 -0.0163 -0.1354 0.2109 0.0662 0.2344 136. (0.00025) RY ( 5) C 7 s( 0.00%)p 1.00( 0.61%)d99.99( 99.39%) 0.0000 -0.0009 0.0041 -0.0013 -0.0011 0.0697 -0.0025 0.0326 -0.0037 -0.0113 0.6045 -0.3886 0.0655 -0.6869 -0.0374 137. (0.00005) RY ( 6) C 7 s( 7.34%)p 2.61( 19.20%)d10.00( 73.46%) 138. (0.00003) RY ( 7) C 7 s( 2.98%)p 2.36( 7.03%)d30.24( 90.00%) 139. (0.00002) RY ( 8) C 7 s( 0.67%)p 1.40( 0.94%)d99.99( 98.39%) 140. (0.00001) RY ( 9) C 7 s( 0.64%)p20.83( 13.27%)d99.99( 86.09%) 141. (0.00000) RY (10) C 7 s( 90.37%)p 0.02( 1.77%)d 0.09( 7.86%) 142. (0.00111) RY ( 1) H 8 s(100.00%) -0.0020 1.0000 143. (0.00116) RY ( 1) H 9 s(100.00%) -0.0018 1.0000 144. (0.00089) RY ( 1) H 10 s(100.00%) -0.0013 1.0000 145. (0.00108) RY ( 1) H 11 s(100.00%) -0.0017 1.0000 146. (0.00125) RY ( 1) H 12 s(100.00%) -0.0033 1.0000 147. (0.00095) RY ( 1) H 13 s(100.00%) -0.0014 1.0000 148. (0.00107) RY ( 1) H 14 s(100.00%) -0.0017 1.0000 149. (0.00308) RY ( 1) O 15 s( 0.04%)p99.99( 99.29%)d17.40( 0.67%) 0.0000 0.0005 0.0184 0.0071 -0.0030 0.2296 -0.0053 0.7022 -0.0051 0.6686 0.0573 0.0456 -0.0132 0.0346 0.0023 150. (0.00038) RY ( 2) O 15 s( 82.89%)p 0.12( 9.86%)d 0.09( 7.25%) 0.0000 0.0099 0.8980 -0.1498 -0.0266 -0.3037 0.0082 0.0743 -0.0007 0.0056 0.1190 -0.0325 0.0134 -0.2048 0.1230 151. (0.00013) RY ( 3) O 15 s( 0.28%)p99.99( 94.10%)d20.41( 5.62%) 0.0000 0.0003 0.0150 0.0503 0.0057 0.1510 0.0138 0.6352 -0.0202 -0.7170 0.0736 -0.1825 0.0916 0.0953 0.0028 152. (0.00006) RY ( 4) O 15 s( 49.88%)p 0.65( 32.21%)d 0.36( 17.91%) 153. (0.00002) RY ( 5) O 15 s( 20.28%)p 1.87( 37.91%)d 2.06( 41.81%) 154. (0.00001) RY ( 6) O 15 s( 8.01%)p 1.19( 9.51%)d10.29( 82.47%) 155. (0.00001) RY ( 7) O 15 s( 1.69%)p 0.65( 1.10%)d57.42( 97.20%) 156. (0.00000) RY ( 8) O 15 s( 5.92%)p 0.57( 3.36%)d15.32( 90.72%) 157. (0.00000) RY ( 9) O 15 s( 6.06%)p 1.60( 9.71%)d13.90( 84.23%) 158. (0.00000) RY (10) O 15 s( 24.97%)p 0.15( 3.76%)d 2.85( 71.27%) 159. (0.00384) RY ( 1) C 16 s( 1.01%)p94.84( 95.36%)d 3.61( 3.63%) 0.0000 -0.0045 0.1001 0.0041 -0.0100 -0.7466 0.0029 -0.1183 -0.0070 -0.6182 -0.1317 -0.0554 -0.1135 0.0054 -0.0545 160. (0.00242) RY ( 2) C 16 s( 0.02%)p99.99( 92.01%)d99.99( 7.97%) 0.0000 -0.0004 0.0143 0.0022 -0.0098 -0.5170 -0.0062 -0.4109 0.0147 0.6955 -0.0748 -0.1257 0.1744 0.1507 0.0717 161. (0.00070) RY ( 3) C 16 s( 28.98%)p 2.33( 67.51%)d 0.12( 3.51%) 0.0000 -0.0166 0.5373 0.0299 0.0033 0.3215 0.0167 -0.7254 0.0107 -0.2124 0.0816 0.0752 0.1497 -0.0081 -0.0176 162. (0.00010) RY ( 4) C 16 s( 35.57%)p 0.29( 10.41%)d 1.52( 54.02%) 0.0000 0.0080 0.5698 0.1760 -0.0177 0.0476 -0.0086 0.2825 -0.0123 0.1466 -0.4231 -0.5211 -0.1318 -0.2611 -0.0645 163. (0.00004) RY ( 5) C 16 s( 36.43%)p 0.53( 19.47%)d 1.21( 44.10%) 164. (0.00001) RY ( 6) C 16 s( 8.93%)p 0.29( 2.63%)d 9.91( 88.44%) 165. (0.00001) RY ( 7) C 16 s( 20.15%)p 0.32( 6.37%)d 3.65( 73.48%) 166. (0.00001) RY ( 8) C 16 s( 33.50%)p 0.02( 0.66%)d 1.97( 65.83%) 167. (0.00001) RY ( 9) C 16 s( 2.11%)p 0.77( 1.63%)d45.55( 96.25%) 168. (0.00000) RY (10) C 16 s( 33.34%)p 0.13( 4.21%)d 1.87( 62.45%) 169. (0.00159) RY ( 1) H 17 s(100.00%) -0.0019 1.0000 170. (0.00097) RY ( 1) H 18 s(100.00%) -0.0007 1.0000 171. (0.00086) RY ( 1) H 19 s(100.00%) -0.0006 1.0000 172. (0.00263) RY ( 1) C 20 s( 0.39%)p99.99( 91.60%)d20.67( 8.01%) 0.0000 -0.0020 0.0622 0.0000 0.0065 0.1390 0.0117 0.5282 -0.0140 -0.7857 0.1106 -0.1601 0.1083 0.0157 -0.1740 173. (0.00209) RY ( 2) C 20 s( 0.08%)p99.99( 89.45%)d99.99( 10.47%) 0.0000 -0.0008 0.0279 0.0017 -0.0061 -0.3725 0.0125 0.7484 0.0070 0.4420 0.1901 0.1253 0.0988 -0.2042 0.0373 174. (0.00084) RY ( 3) C 20 s( 48.03%)p 1.04( 49.79%)d 0.05( 2.18%) 0.0000 -0.0173 0.6928 -0.0005 0.0099 -0.6415 0.0021 -0.2294 0.0023 -0.1834 0.0379 0.0237 0.0662 0.0942 -0.0807 175. (0.00011) RY ( 4) C 20 s( 49.95%)p 0.95( 47.51%)d 0.05( 2.54%) 0.0000 0.0190 0.6724 -0.2167 -0.0063 0.6136 0.0005 0.1155 -0.0076 0.2918 0.0781 -0.1191 0.0109 0.0179 -0.0686 176. (0.00003) RY ( 5) C 20 s( 0.24%)p34.52( 8.36%)d99.99( 91.40%) 177. (0.00002) RY ( 6) C 20 s( 7.12%)p 0.91( 6.48%)d12.13( 86.40%) 178. (0.00001) RY ( 7) C 20 s( 2.65%)p 0.82( 2.16%)d35.97( 95.19%) 179. (0.00001) RY ( 8) C 20 s( 12.72%)p 0.02( 0.26%)d 6.84( 87.02%) 180. (0.00001) RY ( 9) C 20 s( 1.08%)p 1.64( 1.76%)d90.38( 97.16%) 181. (0.00000) RY (10) C 20 s( 77.82%)p 0.04( 2.87%)d 0.25( 19.31%) 182. (0.00092) RY ( 1) H 21 s(100.00%) -0.0008 1.0000 183. (0.00105) RY ( 1) H 22 s(100.00%) -0.0009 1.0000 184. (0.00073) RY ( 1) H 23 s(100.00%) -0.0002 1.0000 185. (0.00262) RY ( 1) C 24 s( 0.25%)p99.99( 92.02%)d30.90( 7.73%) 0.0000 -0.0014 0.0500 -0.0017 0.0182 0.8984 0.0073 0.2562 0.0008 0.2170 0.0735 -0.2351 -0.0133 -0.1220 -0.0397 186. (0.00195) RY ( 2) C 24 s( 0.02%)p99.99( 88.49%)d99.99( 11.49%) 0.0000 -0.0002 0.0151 0.0027 -0.0050 -0.3279 0.0121 0.7460 0.0092 0.4696 -0.0082 0.1356 -0.0938 -0.1885 -0.2282 187. (0.00078) RY ( 3) C 24 s( 56.68%)p 0.72( 40.87%)d 0.04( 2.44%) 0.0000 -0.0162 0.7527 -0.0006 0.0005 -0.0876 0.0055 -0.3770 -0.0073 0.5088 -0.0049 -0.0764 -0.0909 -0.0861 0.0538 188. (0.00009) RY ( 4) C 24 s( 41.32%)p 1.33( 54.79%)d 0.09( 3.89%) 189. (0.00003) RY ( 5) C 24 s( 0.69%)p13.09( 9.05%)d99.99( 90.26%) 190. (0.00001) RY ( 6) C 24 s( 4.07%)p 1.48( 6.01%)d22.10( 89.93%) 191. (0.00001) RY ( 7) C 24 s( 0.92%)p 1.90( 1.74%)d99.99( 97.35%) 192. (0.00001) RY ( 8) C 24 s( 1.37%)p 1.02( 1.40%)d70.92( 97.23%) 193. (0.00000) RY ( 9) C 24 s( 3.87%)p 0.72( 2.78%)d24.13( 93.36%) 194. (0.00000) RY (10) C 24 s( 90.88%)p 0.03( 3.11%)d 0.07( 6.01%) 195. (0.00099) RY ( 1) H 25 s(100.00%) -0.0008 1.0000 196. (0.00091) RY ( 1) H 26 s(100.00%) -0.0008 1.0000 197. (0.00071) RY ( 1) H 27 s(100.00%) -0.0005 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 12. LP ( 1) O 15 -- -- 87.9 342.3 -- -- -- -- 13. LP ( 2) O 15 -- -- 130.4 252.4 -- -- -- -- 14. BD ( 1) C 1- C 2 128.0 348.8 128.7 340.8 6.3 53.4 176.2 6.1 15. BD ( 1) C 1- C 5 83.4 78.4 79.1 83.7 6.8 93.3 254.3 5.2 16. BD ( 1) C 1- C 20 114.1 191.4 115.2 190.7 1.3 -- -- -- 17. BD ( 1) C 1- C 24 32.2 275.9 31.8 278.0 1.2 -- -- -- 18. BD ( 1) C 2- C 3 56.7 26.6 57.7 22.0 4.0 124.9 213.9 6.2 19. BD ( 1) C 2- C 7 134.0 101.6 137.8 100.8 3.9 48.6 282.8 2.7 21. BD ( 1) C 3- C 4 59.0 116.4 56.4 108.8 6.9 119.6 300.1 3.5 23. BD ( 2) C 3- O 15 88.8 341.2 139.5 66.3 87.7 139.6 71.1 89.1 24. BD ( 1) C 4- C 5 108.4 179.6 105.1 175.6 5.1 68.6 3.3 4.5 27. BD ( 1) C 5- C 6 160.3 87.6 156.5 93.0 4.3 16.2 259.9 4.2 29. BD ( 1) C 6- C 7 120.0 299.0 123.8 300.6 4.1 63.8 117.4 4.0 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 12. LP ( 1) O 15 47. BD*( 1) C 2- C 3 2.00 0.91 0.038 12. LP ( 1) O 15 50. BD*( 1) C 3- C 4 1.62 0.90 0.034 12. LP ( 1) O 15 92. RY ( 1) C 3 13.93 1.30 0.120 12. LP ( 1) O 15 152. RY ( 4) O 15 0.87 2.69 0.043 13. LP ( 2) O 15 47. BD*( 1) C 2- C 3 22.64 0.63 0.107 13. LP ( 2) O 15 50. BD*( 1) C 3- C 4 23.80 0.62 0.109 13. LP ( 2) O 15 93. RY ( 2) C 3 2.13 1.88 0.056 13. LP ( 2) O 15 96. RY ( 5) C 3 2.18 1.98 0.059 14. BD ( 1) C 1- C 2 45. BD*( 1) C 1- C 20 0.56 0.86 0.020 14. BD ( 1) C 1- C 2 46. BD*( 1) C 1- C 24 0.53 0.86 0.019 14. BD ( 1) C 1- C 2 49. BD*( 1) C 2- C 16 0.93 0.90 0.026 14. BD ( 1) C 1- C 2 51. BD*( 1) C 3- O 15 2.35 1.10 0.045 14. BD ( 1) C 1- C 2 52. BD*( 2) C 3- O 15 2.27 0.52 0.031 14. BD ( 1) C 1- C 2 57. BD*( 1) C 5- H 12 2.59 0.96 0.045 14. BD ( 1) C 1- C 2 62. BD*( 1) C 7- H 9 1.72 0.95 0.036 14. BD ( 1) C 1- C 2 63. BD*( 1) C 16- H 17 1.21 0.95 0.030 14. BD ( 1) C 1- C 2 67. BD*( 1) C 20- H 22 1.29 0.93 0.031 14. BD ( 1) C 1- C 2 69. BD*( 1) C 24- H 25 1.34 0.93 0.032 14. BD ( 1) C 1- C 2 95. RY ( 4) C 3 0.82 2.00 0.036 14. BD ( 1) C 1- C 2 112. RY ( 1) C 5 0.51 1.79 0.027 14. BD ( 1) C 1- C 2 115. RY ( 4) C 5 0.59 2.62 0.035 14. BD ( 1) C 1- C 2 160. RY ( 2) C 16 0.76 1.33 0.028 14. BD ( 1) C 1- C 2 173. RY ( 2) C 20 0.56 1.39 0.025 14. BD ( 1) C 1- C 2 186. RY ( 2) C 24 0.54 1.41 0.025 15. BD ( 1) C 1- C 5 43. BD*( 1) C 1- C 2 0.58 0.83 0.020 15. BD ( 1) C 1- C 5 49. BD*( 1) C 2- C 16 3.84 0.90 0.052 15. BD ( 1) C 1- C 5 50. BD*( 1) C 3- C 4 0.63 0.86 0.021 15. BD ( 1) C 1- C 5 55. BD*( 1) C 4- H 14 2.03 0.94 0.039 15. BD ( 1) C 1- C 5 57. BD*( 1) C 5- H 12 0.70 0.96 0.023 15. BD ( 1) C 1- C 5 58. BD*( 1) C 6- C 7 0.52 0.84 0.019 15. BD ( 1) C 1- C 5 60. BD*( 1) C 6- H 11 1.79 0.95 0.037 15. BD ( 1) C 1- C 5 66. BD*( 1) C 20- H 21 1.35 0.93 0.032 15. BD ( 1) C 1- C 5 70. BD*( 1) C 24- H 26 1.31 0.93 0.031 15. BD ( 1) C 1- C 5 83. RY ( 2) C 2 0.74 1.86 0.033 15. BD ( 1) C 1- C 5 104. RY ( 3) C 4 0.79 1.51 0.031 15. BD ( 1) C 1- C 5 123. RY ( 2) C 6 0.53 1.44 0.025 15. BD ( 1) C 1- C 5 173. RY ( 2) C 20 0.60 1.39 0.026 15. BD ( 1) C 1- C 5 186. RY ( 2) C 24 0.58 1.41 0.026 16. BD ( 1) C 1- C 20 43. BD*( 1) C 1- C 2 0.68 0.85 0.022 16. BD ( 1) C 1- C 20 44. BD*( 1) C 1- C 5 0.58 0.85 0.020 16. BD ( 1) C 1- C 20 46. BD*( 1) C 1- C 24 0.61 0.89 0.021 16. BD ( 1) C 1- C 20 47. BD*( 1) C 2- C 3 1.05 0.90 0.027 16. BD ( 1) C 1- C 20 53. BD*( 1) C 4- C 5 1.18 0.88 0.029 16. BD ( 1) C 1- C 20 66. BD*( 1) C 20- H 21 0.55 0.96 0.020 16. BD ( 1) C 1- C 20 67. BD*( 1) C 20- H 22 0.52 0.96 0.020 16. BD ( 1) C 1- C 20 68. BD*( 1) C 20- H 23 0.57 0.97 0.021 16. BD ( 1) C 1- C 20 71. BD*( 1) C 24- H 27 1.66 0.97 0.036 16. BD ( 1) C 1- C 20 113. RY ( 2) C 5 0.59 1.37 0.025 16. BD ( 1) C 1- C 20 185. RY ( 1) C 24 0.97 1.40 0.033 17. BD ( 1) C 1- C 24 43. BD*( 1) C 1- C 2 0.59 0.85 0.020 17. BD ( 1) C 1- C 24 44. BD*( 1) C 1- C 5 0.50 0.85 0.018 17. BD ( 1) C 1- C 24 45. BD*( 1) C 1- C 20 0.63 0.89 0.021 17. BD ( 1) C 1- C 24 48. BD*( 1) C 2- C 7 1.27 0.86 0.029 17. BD ( 1) C 1- C 24 56. BD*( 1) C 5- C 6 1.16 0.88 0.028 17. BD ( 1) C 1- C 24 68. BD*( 1) C 20- H 23 1.71 0.97 0.036 17. BD ( 1) C 1- C 24 69. BD*( 1) C 24- H 25 0.53 0.96 0.020 17. BD ( 1) C 1- C 24 70. BD*( 1) C 24- H 26 0.54 0.96 0.020 17. BD ( 1) C 1- C 24 71. BD*( 1) C 24- H 27 0.52 0.97 0.020 17. BD ( 1) C 1- C 24 82. RY ( 1) C 2 0.81 1.57 0.032 17. BD ( 1) C 1- C 24 113. RY ( 2) C 5 0.50 1.37 0.023 17. BD ( 1) C 1- C 24 172. RY ( 1) C 20 0.98 1.41 0.033 18. BD ( 1) C 2- C 3 45. BD*( 1) C 1- C 20 2.76 0.91 0.045 18. BD ( 1) C 2- C 3 49. BD*( 1) C 2- C 16 0.63 0.94 0.022 18. BD ( 1) C 2- C 3 54. BD*( 1) C 4- H 13 0.51 0.98 0.020 18. BD ( 1) C 2- C 3 55. BD*( 1) C 4- H 14 0.53 0.98 0.020 18. BD ( 1) C 2- C 3 61. BD*( 1) C 7- H 8 1.78 0.99 0.037 18. BD ( 1) C 2- C 3 65. BD*( 1) C 16- H 19 1.49 0.98 0.034 18. BD ( 1) C 2- C 3 73. RY ( 2) C 1 0.50 1.61 0.025 18. BD ( 1) C 2- C 3 103. RY ( 2) C 4 0.84 1.32 0.030 18. BD ( 1) C 2- C 3 132. RY ( 1) C 7 0.83 1.71 0.034 18. BD ( 1) C 2- C 3 149. RY ( 1) O 15 1.28 1.69 0.042 18. BD ( 1) C 2- C 3 159. RY ( 1) C 16 0.98 1.33 0.032 19. BD ( 1) C 2- C 7 46. BD*( 1) C 1- C 24 2.61 0.87 0.042 19. BD ( 1) C 2- C 7 49. BD*( 1) C 2- C 16 0.68 0.90 0.022 19. BD ( 1) C 2- C 7 51. BD*( 1) C 3- O 15 0.89 1.11 0.028 19. BD ( 1) C 2- C 7 52. BD*( 2) C 3- O 15 5.61 0.52 0.048 19. BD ( 1) C 2- C 7 59. BD*( 1) C 6- H 10 0.63 0.95 0.022 19. BD ( 1) C 2- C 7 60. BD*( 1) C 6- H 11 0.63 0.95 0.022 19. BD ( 1) C 2- C 7 64. BD*( 1) C 16- H 18 1.46 0.95 0.033 19. BD ( 1) C 2- C 7 72. RY ( 1) C 1 0.70 1.73 0.031 19. BD ( 1) C 2- C 7 94. RY ( 3) C 3 1.26 1.61 0.040 19. BD ( 1) C 2- C 7 160. RY ( 2) C 16 0.65 1.34 0.026 20. BD ( 1) C 2- C 16 43. BD*( 1) C 1- C 2 0.90 0.86 0.025 20. BD ( 1) C 2- C 16 44. BD*( 1) C 1- C 5 0.60 0.86 0.020 20. BD ( 1) C 2- C 16 47. BD*( 1) C 2- C 3 0.88 0.91 0.025 20. BD ( 1) C 2- C 16 48. BD*( 1) C 2- C 7 0.79 0.87 0.023 20. BD ( 1) C 2- C 16 50. BD*( 1) C 3- C 4 1.27 0.90 0.030 20. BD ( 1) C 2- C 16 58. BD*( 1) C 6- C 7 0.93 0.88 0.025 20. BD ( 1) C 2- C 16 63. BD*( 1) C 16- H 17 0.62 0.99 0.022 20. BD ( 1) C 2- C 16 64. BD*( 1) C 16- H 18 0.57 0.98 0.021 20. BD ( 1) C 2- C 16 65. BD*( 1) C 16- H 19 0.57 0.97 0.021 20. BD ( 1) C 2- C 16 73. RY ( 2) C 1 0.66 1.60 0.029 20. BD ( 1) C 2- C 16 92. RY ( 1) C 3 0.86 1.29 0.030 20. BD ( 1) C 2- C 16 133. RY ( 2) C 7 0.71 1.41 0.028 21. BD ( 1) C 3- C 4 49. BD*( 1) C 2- C 16 1.82 0.94 0.037 21. BD ( 1) C 3- C 4 57. BD*( 1) C 5- H 12 2.04 1.01 0.041 21. BD ( 1) C 3- C 4 82. RY ( 1) C 2 1.06 1.59 0.037 21. BD ( 1) C 3- C 4 149. RY ( 1) O 15 1.01 1.69 0.037 22. BD ( 1) C 3- O 15 47. BD*( 1) C 2- C 3 0.55 1.29 0.024 23. BD ( 2) C 3- O 15 43. BD*( 1) C 1- C 2 0.72 0.71 0.020 23. BD ( 2) C 3- O 15 48. BD*( 1) C 2- C 7 1.41 0.71 0.028 23. BD ( 2) C 3- O 15 54. BD*( 1) C 4- H 13 0.92 0.82 0.025 23. BD ( 2) C 3- O 15 55. BD*( 1) C 4- H 14 0.82 0.82 0.023 24. BD ( 1) C 4- C 5 45. BD*( 1) C 1- C 20 2.45 0.88 0.041 24. BD ( 1) C 4- C 5 51. BD*( 1) C 3- O 15 3.73 1.12 0.058 24. BD ( 1) C 4- C 5 54. BD*( 1) C 4- H 13 0.54 0.96 0.020 24. BD ( 1) C 4- C 5 57. BD*( 1) C 5- H 12 0.54 0.98 0.021 24. BD ( 1) C 4- C 5 59. BD*( 1) C 6- H 10 1.68 0.97 0.036 24. BD ( 1) C 4- C 5 122. RY ( 1) C 6 1.22 1.69 0.041 25. BD ( 1) C 4- H 13 47. BD*( 1) C 2- C 3 0.75 0.86 0.023 25. BD ( 1) C 4- H 13 52. BD*( 2) C 3- O 15 4.76 0.51 0.044 25. BD ( 1) C 4- H 13 56. BD*( 1) C 5- C 6 2.07 0.84 0.037 26. BD ( 1) C 4- H 14 44. BD*( 1) C 1- C 5 1.73 0.82 0.034 26. BD ( 1) C 4- H 14 47. BD*( 1) C 2- C 3 0.88 0.86 0.025 26. BD ( 1) C 4- H 14 52. BD*( 2) C 3- O 15 3.99 0.51 0.040 27. BD ( 1) C 5- C 6 46. BD*( 1) C 1- C 24 2.57 0.87 0.042 27. BD ( 1) C 5- C 6 48. BD*( 1) C 2- C 7 0.54 0.84 0.019 27. BD ( 1) C 5- C 6 54. BD*( 1) C 4- H 13 1.87 0.95 0.038 27. BD ( 1) C 5- C 6 57. BD*( 1) C 5- H 12 0.63 0.97 0.022 27. BD ( 1) C 5- C 6 61. BD*( 1) C 7- H 8 0.75 0.96 0.024 27. BD ( 1) C 5- C 6 62. BD*( 1) C 7- H 9 0.61 0.96 0.022 27. BD ( 1) C 5- C 6 102. RY ( 1) C 4 1.25 1.62 0.040 28. BD ( 1) C 5- H 12 43. BD*( 1) C 1- C 2 1.22 0.81 0.028 28. BD ( 1) C 5- H 12 50. BD*( 1) C 3- C 4 1.47 0.85 0.032 28. BD ( 1) C 5- H 12 58. BD*( 1) C 6- C 7 1.60 0.83 0.032 29. BD ( 1) C 6- C 7 49. BD*( 1) C 2- C 16 2.02 0.91 0.038 29. BD ( 1) C 6- C 7 57. BD*( 1) C 5- H 12 2.04 0.97 0.040 30. BD ( 1) C 6- H 10 53. BD*( 1) C 4- C 5 2.13 0.84 0.038 30. BD ( 1) C 6- H 10 62. BD*( 1) C 7- H 9 0.78 0.93 0.024 30. BD ( 1) C 6- H 10 132. RY ( 1) C 7 0.61 1.66 0.028 31. BD ( 1) C 6- H 11 44. BD*( 1) C 1- C 5 1.92 0.81 0.035 31. BD ( 1) C 6- H 11 48. BD*( 1) C 2- C 7 0.57 0.81 0.019 31. BD ( 1) C 6- H 11 61. BD*( 1) C 7- H 8 0.64 0.93 0.022 31. BD ( 1) C 6- H 11 132. RY ( 1) C 7 0.64 1.66 0.029 32. BD ( 1) C 7- H 8 47. BD*( 1) C 2- C 3 1.98 0.85 0.037 32. BD ( 1) C 7- H 8 52. BD*( 2) C 3- O 15 0.65 0.50 0.016 32. BD ( 1) C 7- H 8 56. BD*( 1) C 5- C 6 0.51 0.83 0.018 32. BD ( 1) C 7- H 8 60. BD*( 1) C 6- H 11 0.66 0.93 0.022 32. BD ( 1) C 7- H 8 122. RY ( 1) C 6 0.70 1.65 0.030 33. BD ( 1) C 7- H 9 43. BD*( 1) C 1- C 2 1.87 0.81 0.035 33. BD ( 1) C 7- H 9 52. BD*( 2) C 3- O 15 0.56 0.50 0.015 33. BD ( 1) C 7- H 9 59. BD*( 1) C 6- H 10 0.70 0.93 0.023 33. BD ( 1) C 7- H 9 82. RY ( 1) C 2 0.61 1.52 0.027 33. BD ( 1) C 7- H 9 122. RY ( 1) C 6 0.69 1.65 0.030 34. BD ( 1) C 16- H 17 43. BD*( 1) C 1- C 2 4.24 0.80 0.052 35. BD ( 1) C 16- H 18 48. BD*( 1) C 2- C 7 3.77 0.80 0.049 35. BD ( 1) C 16- H 18 84. RY ( 3) C 2 0.62 1.57 0.028 36. BD ( 1) C 16- H 19 47. BD*( 1) C 2- C 3 3.41 0.84 0.048 36. BD ( 1) C 16- H 19 82. RY ( 1) C 2 0.55 1.52 0.026 37. BD ( 1) C 20- H 21 44. BD*( 1) C 1- C 5 3.33 0.81 0.046 38. BD ( 1) C 20- H 22 43. BD*( 1) C 1- C 2 3.52 0.81 0.048 39. BD ( 1) C 20- H 23 46. BD*( 1) C 1- C 24 2.27 0.85 0.039 40. BD ( 1) C 24- H 25 43. BD*( 1) C 1- C 2 3.34 0.81 0.046 41. BD ( 1) C 24- H 26 44. BD*( 1) C 1- C 5 3.31 0.81 0.046 42. BD ( 1) C 24- H 27 45. BD*( 1) C 1- C 20 2.23 0.85 0.039 42. BD ( 1) C 24- H 27 52. BD*( 2) C 3- O 15 0.80 0.50 0.018 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C10H16O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.20291 2. CR ( 1) C 2 1.99999 -10.19562 3. CR ( 1) C 3 1.99999 -10.26388 4. CR ( 1) C 4 1.99999 -10.18677 5. CR ( 1) C 5 1.99999 -10.19353 6. CR ( 1) C 6 1.99999 -10.18647 7. CR ( 1) C 7 1.99999 -10.19008 8. CR ( 1) O 15 2.00000 -19.13302 9. CR ( 1) C 16 1.99999 -10.17363 10. CR ( 1) C 20 1.99999 -10.17898 11. CR ( 1) C 24 1.99999 -10.17881 12. LP ( 1) O 15 1.97544 -0.52684 92(v),47(v),50(v),152(g) 13. LP ( 2) O 15 1.87201 -0.24709 50(v),47(v),96(v),93(v) 14. BD ( 1) C 1- C 2 1.94959 -0.48271 57(v),51(v),52(v),62(v) 69(v),67(v),63(v),49(g) 95(v),160(v),115(v),173(v) 45(g),186(v),46(g),112(v) 15. BD ( 1) C 1- C 5 1.96148 -0.48278 49(v),55(v),60(v),66(v) 70(v),104(v),83(v),57(g) 50(v),173(v),43(g),186(v) 123(v),58(v) 16. BD ( 1) C 1- C 20 1.98023 -0.51022 71(v),53(v),47(v),185(v) 43(g),46(g),113(v),44(g) 68(g),66(g),67(g) 17. BD ( 1) C 1- C 24 1.98034 -0.50896 68(v),48(v),56(v),172(v) 82(v),45(g),43(g),70(g) 69(g),71(g),113(v),44(g) 18. BD ( 1) C 2- C 3 1.97201 -0.52503 45(v),61(v),65(v),149(v) 159(v),103(v),132(v),49(g) 55(v),54(v),73(v) 19. BD ( 1) C 2- C 7 1.95252 -0.48846 52(v),46(v),64(v),94(v) 51(v),72(v),49(g),160(v) 60(v),59(v) 20. BD ( 1) C 2- C 16 1.98256 -0.52048 50(v),58(v),43(g),47(g) 92(v),48(g),133(v),73(v) 63(g),44(v),65(g),64(g) 21. BD ( 1) C 3- C 4 1.98452 -0.53023 57(v),49(v),82(v),149(v) 22. BD ( 1) C 3- O 15 1.99750 -0.90924 47(g) 23. BD ( 2) C 3- O 15 1.98932 -0.36585 48(v),54(v),55(v),43(v) 24. BD ( 1) C 4- C 5 1.97493 -0.50156 51(v),45(v),59(v),122(v) 54(g),57(g) 25. BD ( 1) C 4- H 13 1.96886 -0.47163 52(v),56(v),47(v) 26. BD ( 1) C 4- H 14 1.97370 -0.47183 52(v),44(v),47(v) 27. BD ( 1) C 5- C 6 1.97839 -0.49520 46(v),54(v),102(v),61(v) 57(g),62(v),48(v) 28. BD ( 1) C 5- H 12 1.98372 -0.47075 58(v),50(v),43(v) 29. BD ( 1) C 6- C 7 1.98517 -0.49528 57(v),49(v) 30. BD ( 1) C 6- H 10 1.98580 -0.46524 53(v),62(v),132(v) 31. BD ( 1) C 6- H 11 1.98722 -0.46532 44(v),61(v),132(v),48(v) 32. BD ( 1) C 7- H 8 1.98168 -0.46551 47(v),122(v),60(v),52(r) 56(v) 33. BD ( 1) C 7- H 9 1.98656 -0.46681 43(v),59(v),122(v),82(v) 52(r) 34. BD ( 1) C 16- H 17 1.98672 -0.45359 43(v) 35. BD ( 1) C 16- H 18 1.98796 -0.45664 48(v),84(v) 36. BD ( 1) C 16- H 19 1.98865 -0.45931 47(v),82(v) 37. BD ( 1) C 20- H 21 1.98880 -0.46324 44(v) 38. BD ( 1) C 20- H 22 1.98788 -0.46270 43(v) 39. BD ( 1) C 20- H 23 1.99023 -0.46840 46(v) 40. BD ( 1) C 24- H 25 1.98886 -0.46315 43(v) 41. BD ( 1) C 24- H 26 1.98849 -0.46278 44(v) 42. BD ( 1) C 24- H 27 1.98871 -0.46782 45(v),52(r) ------ non-Lewis ---------------------------------- 43. BD*( 1) C 1- C 2 0.04182 0.34357 44. BD*( 1) C 1- C 5 0.03214 0.34376 45. BD*( 1) C 1- C 20 0.02024 0.38083 46. BD*( 1) C 1- C 24 0.01939 0.37736 47. BD*( 1) C 2- C 3 0.08125 0.38534 48. BD*( 1) C 2- C 7 0.02469 0.34701 49. BD*( 1) C 2- C 16 0.01894 0.41277 50. BD*( 1) C 3- C 4 0.06948 0.37706 51. BD*( 1) C 3- O 15 0.01276 0.61747 52. BD*( 2) C 3- O 15 0.08231 0.03459 53. BD*( 1) C 4- C 5 0.01456 0.37068 54. BD*( 1) C 4- H 13 0.00996 0.45632 55. BD*( 1) C 4- H 14 0.01076 0.45671 56. BD*( 1) C 5- C 6 0.01513 0.36625 57. BD*( 1) C 5- H 12 0.01777 0.47930 58. BD*( 1) C 6- C 7 0.01045 0.35881 59. BD*( 1) C 6- H 10 0.01041 0.46567 60. BD*( 1) C 6- H 11 0.01052 0.46535 61. BD*( 1) C 7- H 8 0.01172 0.46247 62. BD*( 1) C 7- H 9 0.01019 0.46807 63. BD*( 1) C 16- H 17 0.00694 0.46459 64. BD*( 1) C 16- H 18 0.00604 0.45970 65. BD*( 1) C 16- H 19 0.00597 0.45370 66. BD*( 1) C 20- H 21 0.00624 0.45030 67. BD*( 1) C 20- H 22 0.00635 0.44705 68. BD*( 1) C 20- H 23 0.00648 0.46118 69. BD*( 1) C 24- H 25 0.00622 0.44876 70. BD*( 1) C 24- H 26 0.00637 0.45164 71. BD*( 1) C 24- H 27 0.00639 0.45966 72. RY ( 1) C 1 0.00299 1.23807 73. RY ( 2) C 1 0.00248 1.08062 74. RY ( 3) C 1 0.00174 1.11245 75. RY ( 4) C 1 0.00071 1.81322 76. RY ( 5) C 1 0.00043 1.96824 77. RY ( 6) C 1 0.00038 2.05736 78. RY ( 7) C 1 0.00024 2.16509 79. RY ( 8) C 1 0.00023 2.14727 80. RY ( 9) C 1 0.00015 2.45300 81. RY (10) C 1 0.00001 3.92116 82. RY ( 1) C 2 0.00386 1.05760 83. RY ( 2) C 2 0.00214 1.38033 84. RY ( 3) C 2 0.00177 1.11440 85. RY ( 4) C 2 0.00082 1.94343 86. RY ( 5) C 2 0.00042 2.05748 87. RY ( 6) C 2 0.00032 1.99598 88. RY ( 7) C 2 0.00025 2.14156 89. RY ( 8) C 2 0.00019 2.15352 90. RY ( 9) C 2 0.00015 2.18869 91. RY (10) C 2 0.00003 4.24846 92. RY ( 1) C 3 0.01972 0.76885 93. RY ( 2) C 3 0.00580 1.63346 94. RY ( 3) C 3 0.00346 1.11957 95. RY ( 4) C 3 0.00209 1.51261 96. RY ( 5) C 3 0.00137 1.73365 97. RY ( 6) C 3 0.00040 2.42899 98. RY ( 7) C 3 0.00029 1.95312 99. RY ( 8) C 3 0.00005 3.40235 100. RY ( 9) C 3 0.00005 2.17934 101. RY (10) C 3 0.00001 2.47731 102. RY ( 1) C 4 0.00278 1.12638 103. RY ( 2) C 4 0.00195 0.79987 104. RY ( 3) C 4 0.00174 1.03029 105. RY ( 4) C 4 0.00050 1.67676 106. RY ( 5) C 4 0.00016 1.86667 107. RY ( 6) C 4 0.00011 2.22490 108. RY ( 7) C 4 0.00004 2.02977 109. RY ( 8) C 4 0.00002 2.12467 110. RY ( 9) C 4 0.00002 2.23516 111. RY (10) C 4 0.00000 3.60538 112. RY ( 1) C 5 0.00276 1.30422 113. RY ( 2) C 5 0.00218 0.85781 114. RY ( 3) C 5 0.00103 1.06200 115. RY ( 4) C 5 0.00065 2.13826 116. RY ( 5) C 5 0.00030 1.96120 117. RY ( 6) C 5 0.00028 1.97021 118. RY ( 7) C 5 0.00011 2.16712 119. RY ( 8) C 5 0.00007 1.93886 120. RY ( 9) C 5 0.00003 2.43808 121. RY (10) C 5 0.00001 3.67591 122. RY ( 1) C 6 0.00378 1.18514 123. RY ( 2) C 6 0.00142 0.96109 124. RY ( 3) C 6 0.00062 1.13198 125. RY ( 4) C 6 0.00055 1.43885 126. RY ( 5) C 6 0.00021 1.87218 127. RY ( 6) C 6 0.00006 2.17933 128. RY ( 7) C 6 0.00004 1.97737 129. RY ( 8) C 6 0.00002 2.06447 130. RY ( 9) C 6 0.00001 2.21461 131. RY (10) C 6 0.00000 3.67813 132. RY ( 1) C 7 0.00304 1.18977 133. RY ( 2) C 7 0.00166 0.89053 134. RY ( 3) C 7 0.00084 1.21373 135. RY ( 4) C 7 0.00051 1.46241 136. RY ( 5) C 7 0.00025 1.89793 137. RY ( 6) C 7 0.00005 1.98321 138. RY ( 7) C 7 0.00003 2.14633 139. RY ( 8) C 7 0.00002 2.09272 140. RY ( 9) C 7 0.00001 1.92683 141. RY (10) C 7 0.00000 3.93277 142. RY ( 1) H 8 0.00111 0.68540 143. RY ( 1) H 9 0.00116 0.65942 144. RY ( 1) H 10 0.00089 0.67990 145. RY ( 1) H 11 0.00108 0.66334 146. RY ( 1) H 12 0.00125 0.61376 147. RY ( 1) H 13 0.00095 0.68503 148. RY ( 1) H 14 0.00107 0.66895 149. RY ( 1) O 15 0.00308 1.16286 150. RY ( 2) O 15 0.00038 2.47582 151. RY ( 3) O 15 0.00013 1.09458 152. RY ( 4) O 15 0.00006 2.16654 153. RY ( 5) O 15 0.00002 1.77560 154. RY ( 6) O 15 0.00001 2.24376 155. RY ( 7) O 15 0.00001 1.90427 156. RY ( 8) O 15 0.00000 2.15319 157. RY ( 9) O 15 0.00000 2.01946 158. RY (10) O 15 0.00000 2.96421 159. RY ( 1) C 16 0.00384 0.80402 160. RY ( 2) C 16 0.00242 0.84797 161. RY ( 3) C 16 0.00070 0.87084 162. RY ( 4) C 16 0.00010 1.80174 163. RY ( 5) C 16 0.00004 2.01061 164. RY ( 6) C 16 0.00001 2.11889 165. RY ( 7) C 16 0.00001 2.18860 166. RY ( 8) C 16 0.00001 2.64590 167. RY ( 9) C 16 0.00001 1.99198 168. RY (10) C 16 0.00000 2.75763 169. RY ( 1) H 17 0.00159 0.68696 170. RY ( 1) H 18 0.00097 0.70705 171. RY ( 1) H 19 0.00086 0.70002 172. RY ( 1) C 20 0.00263 0.89719 173. RY ( 2) C 20 0.00209 0.90727 174. RY ( 3) C 20 0.00084 1.06316 175. RY ( 4) C 20 0.00011 1.26258 176. RY ( 5) C 20 0.00003 1.84289 177. RY ( 6) C 20 0.00002 1.98044 178. RY ( 7) C 20 0.00001 2.08689 179. RY ( 8) C 20 0.00001 2.34263 180. RY ( 9) C 20 0.00001 2.01323 181. RY (10) C 20 0.00000 3.63696 182. RY ( 1) H 21 0.00092 0.69857 183. RY ( 1) H 22 0.00105 0.67729 184. RY ( 1) H 23 0.00073 0.74070 185. RY ( 1) C 24 0.00262 0.89236 186. RY ( 2) C 24 0.00195 0.92930 187. RY ( 3) C 24 0.00078 1.14470 188. RY ( 4) C 24 0.00009 1.23812 189. RY ( 5) C 24 0.00003 1.84514 190. RY ( 6) C 24 0.00001 1.93170 191. RY ( 7) C 24 0.00001 2.04409 192. RY ( 8) C 24 0.00001 2.10823 193. RY ( 9) C 24 0.00000 2.06781 194. RY (10) C 24 0.00000 3.83023 195. RY ( 1) H 25 0.00099 0.67524 196. RY ( 1) H 26 0.00091 0.70202 197. RY ( 1) H 27 0.00071 0.74181 ------------------------------- Total Lewis 83.29978 ( 99.1664%) Valence non-Lewis 0.58149 ( 0.6923%) Rydberg non-Lewis 0.11873 ( 0.1413%) ------------------------------- Total unit 1 84.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 15 2 END BOND S 1 2 S 1 5 S 1 20 S 1 24 S 2 3 S 2 7 S 2 16 S 3 4 D 3 15 S 4 5 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.05966164 1 1 0 56 0 2.000 1.052 2 46/63 0.05723422 46 64 0 0 0 0.118 0.041 QPNRT(46/63): D(0)=0.05966164; D(w)=0.05723422; dbmax=0.118; dbrms=0.041 Timing(sec): search=2.15; Gram matrix=0.19; minimize=0.02; other=0.15 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 1 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 1 0 0 0 0 0 0 0 0 1 0 3. C 0 1 0 1 0 0 0 0 0 0 0 0 0 0 2 0 0 4. C 0 0 1 0 1 0 0 0 0 0 0 0 1 1 0 0 0 5. C 1 0 0 1 0 1 0 0 0 0 0 1 0 0 0 0 0 6. C 0 0 0 0 1 0 1 0 0 1 1 0 0 0 0 0 0 7. C 0 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 15. O 0 0 2 0 0 0 0 0 0 0 0 0 0 0 2 0 0 16. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 17. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 18. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 19. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 20. C 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24. C 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 24 25 26 27 ---- --- --- --- --- --- --- --- --- --- --- 1. C 0 0 1 0 0 0 1 0 0 0 2. C 0 0 0 0 0 0 0 0 0 0 3. C 0 0 0 0 0 0 0 0 0 0 4. C 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 0 0 0 0 0 0 0 6. C 0 0 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 15. O 0 0 0 0 0 0 0 0 0 0 16. C 1 1 0 0 0 0 0 0 0 0 17. H 0 0 0 0 0 0 0 0 0 0 18. H 0 0 0 0 0 0 0 0 0 0 19. H 0 0 0 0 0 0 0 0 0 0 20. C 0 0 0 1 1 1 0 0 0 0 21. H 0 0 1 0 0 0 0 0 0 0 22. H 0 0 1 0 0 0 0 0 0 0 23. H 0 0 1 0 0 0 0 0 0 0 24. C 0 0 0 0 0 0 0 1 1 1 25. H 0 0 0 0 0 0 1 0 0 0 26. H 0 0 0 0 0 0 1 0 0 0 27. H 0 0 0 0 0 0 1 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 33.78 2 9.42 ( C 2- C 3), C 3- O 15, C 2, ( O 15) 3 9.30 ( C 3- C 4), C 3- O 15, C 4, ( O 15) 4 2.94 C 2- C 3, ( C 2- C 7), ( C 3- O 15), O 15 5 2.21 ( C 3- C 4), C 4- C 5, ( C 5- H 12), C 3 6 2.11 ( C 2- C 3), C 2- C 16, ( C 16- H 19), C 3 7 1.89 ( C 1- C 2), C 2- C 16, ( C 16- H 17), C 1 8 1.85 ( C 2- C 3), C 2- C 7, ( C 7- H 8), C 3 9 1.80 C 2- C 7, ( C 2- C 16), ( C 6- C 7), C 16 10 1.61 ( C 1- C 2), C 1- C 20, ( C 20- H 22), C 2 11 1.56 ( C 2- C 7), C 2- C 16, ( C 16- H 18), C 7 12 1.52 C 2- C 3, ( C 2- C 7), ( C 3- O 15), C 7 13 1.48 ( C 1- C 5), C 1- C 20, ( C 20- H 21), C 5 14 1.45 ( C 1- C 5), C 1- C 24, ( C 24- H 26), C 5 15 1.45 ( C 1- C 2), C 1- C 24, ( C 24- H 25), C 2 16 1.44 C 3- C 4, ( C 3- O 15), ( C 4- H 13), O 15 17 1.40 C 1- C 5, ( C 1- C 24), ( C 5- C 6), C 6 18 1.37 C 1- C 5, ( C 1- C 20), ( C 4- C 5), C 20 19 1.22 ( C 1- C 5), C 5- C 6, ( C 6- H 11), C 1 20 1.21 ( C 2- C 7), C 2- C 16, ( C 16- H 18), H 18 21 1.19 C 1- C 5, ( C 1- C 20), ( C 4- C 5), C 4 22 1.18 C 1- C 5, ( C 1- C 24), ( C 5- C 6), C 24 23 1.12 ( C 4- C 5), C 5- C 6, ( C 6- H 10), H 10 24 1.10 ( C 1- C 20), C 1- C 24, ( C 24- H 27), H 27 25 1.08 C 4- C 5, ( C 4- H 13), ( C 5- C 6), H 13 26 1.02 ( C 1- C 20), C 1- C 24, ( C 24- H 27), C 20 27 0.96 ( C 1- C 2), C 2- C 7, ( C 7- H 9), C 1 28 0.93 C 5- C 6, ( C 5- H 12), ( C 6- C 7), H 12 29 0.93 C 1- C 20, ( C 1- C 24), ( C 20- H 23), C 24 30 0.92 C 1- C 20, ( C 1- C 24), ( C 20- H 23), H 23 31 0.88 ( C 4- C 5), C 5- C 6, ( C 6- H 10), C 4 32 0.86 C 3- C 4, ( C 3- O 15), ( C 4- H 14), O 15 33 0.85 C 1- C 2, ( C 1- C 5), ( C 2- C 16), C 16 34 0.76 ( C 1- C 5), C 4- C 5, ( C 4- H 14), C 1 35 0.72 ( C 1- C 2), C 1- C 20, ( C 20- H 22), H 22 36 0.67 ( C 1- C 2), C 2- C 16, ( C 16- H 17), H 17 37 0.65 ( C 1- C 5), C 1- C 20, ( C 20- H 21), H 21 38 0.64 ( C 1- C 2), C 1- C 24, ( C 24- H 25), H 25 39 0.63 ( C 1- C 5), C 1- C 24, ( C 24- H 26), H 26 40 0.56 C 4- C 5, ( C 4- H 13), ( C 5- C 6), C 6 41 0.40 C 1- C 2, ( C 1- C 24), ( C 2- C 7), C 24 42 0.33 C 1- C 2, ( C 1- C 24), ( C 2- C 7), C 7 43 0.27 ( C 1- C 2), C 2- C 7, ( C 7- H 9), H 9 44 0.20 ( C 1- C 5), C 5- C 6, ( C 6- H 11), H 11 45 0.12 C 3- C 4, ( C 3- O 15), ( C 4- C 5), O 15 others 0.05 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0483 0.9336 0.0000 0.0000 0.9785 0.0000 0.0000 0.0000 0.0000 c --- 0.9254 0.0000 0.0000 0.9614 0.0000 0.0000 0.0000 0.0000 i --- 0.0082 0.0000 0.0000 0.0171 0.0000 0.0000 0.0000 0.0000 2. C t 0.9336 0.1248 0.9109 0.0000 0.0000 0.0000 0.9693 0.0000 0.0000 c 0.9254 --- 0.8353 0.0000 0.0000 0.0000 0.9171 0.0000 0.0000 i 0.0082 --- 0.0756 0.0000 0.0000 0.0000 0.0522 0.0000 0.0000 3. C t 0.0000 0.9109 0.0616 0.9092 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.8353 --- 0.8530 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0756 --- 0.0561 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.9092 0.1136 0.9997 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.8530 --- 0.9616 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0561 --- 0.0382 0.0000 0.0000 0.0000 0.0000 5. C t 0.9785 0.0000 0.0000 0.9997 0.0293 1.0013 0.0000 0.0000 0.0000 c 0.9614 0.0000 0.0000 0.9616 --- 0.9578 0.0000 0.0000 0.0000 i 0.0171 0.0000 0.0000 0.0382 --- 0.0435 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.0013 0.0196 0.9727 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9578 --- 0.9679 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0435 --- 0.0048 0.0000 0.0000 7. C t 0.0000 0.9693 0.0000 0.0000 0.0000 0.9727 0.0341 0.9815 0.9876 c 0.0000 0.9171 0.0000 0.0000 0.0000 0.9679 --- 0.7381 0.7383 i 0.0000 0.0522 0.0000 0.0000 0.0000 0.0048 --- 0.2434 0.2493 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9815 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7381 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2434 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9876 0.0000 0.0027 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7383 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2493 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9800 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7405 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2395 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9858 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7447 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2412 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.9686 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7158 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2528 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.9692 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7160 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2532 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.9833 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7273 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2560 0.0000 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 2.1184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.7933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. C t 0.0000 1.0479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9566 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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. C t 1.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0716 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 22. 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 23. 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 24. C t 1.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9405 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. 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 26. 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 27. 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 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 1.0479 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9566 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0913 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 2.1184 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3251 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.7933 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.9692 0.9833 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7160 0.7273 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2532 0.2560 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.9686 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2528 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.9800 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7405 0.7447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2395 0.2412 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. 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 0.0112 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. H t 0.0000 0.0020 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 12. H t 0.0000 0.0000 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 0.0000 0.0000 0.0000 1.8664 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0265 0.9744 0.9722 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.7284 0.7378 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.2460 0.2344 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9744 0.0067 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7284 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2460 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9722 0.0000 0.0121 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7378 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2344 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9789 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7507 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2283 0.0000 0.0000 20. 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 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 22. 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 23. 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 24. 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 25. 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 26. 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 27. 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 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 1.0163 0.0000 0.0000 0.0000 1.0114 0.0000 0.0000 0.0000 c 0.0000 0.9447 0.0000 0.0000 0.0000 0.9405 0.0000 0.0000 0.0000 i 0.0000 0.0716 0.0000 0.0000 0.0000 0.0709 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. 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. 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 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. 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 0.0000 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 11. 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. C t 0.9789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7507 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 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 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. C t 0.0000 0.0239 0.9787 0.9767 0.9815 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.7454 0.7439 0.7521 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.2333 0.2328 0.2294 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.9787 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7454 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2333 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.9767 0.0000 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7439 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2328 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.9815 0.0000 0.0000 0.0092 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7521 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2294 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 24. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0251 0.9791 0.9792 0.9789 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.7454 0.7442 0.7475 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.2337 0.2350 0.2314 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9791 0.0064 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7454 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2337 --- 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9792 0.0000 0.0063 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7442 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2350 0.0000 --- 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9789 0.0000 0.0000 0.0110 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7475 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2314 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9398 3.7720 0.1677 7.9760 2. C 3.8616 3.6343 0.2273 7.9728 3. C 3.9384 3.0134 0.9250 8.0000 4. C 3.8615 3.2580 0.6035 7.9502 5. C 3.9482 3.5966 0.3516 7.9550 6. C 3.9398 3.4109 0.5289 7.9189 7. C 3.9111 3.3614 0.5497 7.8905 8. H 0.9815 0.7381 0.2434 1.9631 9. H 0.9876 0.7383 0.2493 1.9807 10. H 0.9800 0.7405 0.2395 1.9824 11. H 0.9858 0.7447 0.2412 1.9757 12. H 0.9686 0.7158 0.2528 1.9559 13. H 0.9692 0.7160 0.2532 1.9600 14. H 0.9833 0.7273 0.2560 1.9677 15. O 2.1184 1.3251 0.7933 7.9696 16. C 3.9735 3.1734 0.8001 8.0000 17. H 0.9744 0.7284 0.2460 1.9622 18. H 0.9722 0.7378 0.2344 1.9687 19. H 0.9789 0.7507 0.2283 1.9579 20. C 3.9533 3.1862 0.7671 7.9543 21. H 0.9787 0.7454 0.2333 1.9704 22. H 0.9767 0.7439 0.2328 1.9677 23. H 0.9815 0.7521 0.2294 1.9815 24. C 3.9485 3.1775 0.7710 7.9471 25. H 0.9791 0.7454 0.2337 1.9710 26. H 0.9792 0.7442 0.2350 1.9709 27. H 0.9789 0.7475 0.2314 1.9796 $NRTSTR STR ! Wgt=33.78%; rhoNL=0.70022; D(0)=0.05966 LONE 15 2 END BOND S 1 2 S 1 5 S 1 20 S 1 24 S 2 3 S 2 7 S 2 16 S 3 4 D 3 15 S 4 5 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=9.42%; rhoNL=1.58112; D(0)=0.08962 LONE 2 1 15 1 END BOND S 1 2 S 1 5 S 1 20 S 1 24 S 2 7 S 2 16 S 3 4 T 3 15 S 4 5 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=9.30%; rhoNL=1.59776; D(0)=0.09009 LONE 4 1 15 1 END BOND S 1 2 S 1 5 S 1 20 S 1 24 S 2 3 S 2 7 S 2 16 T 3 15 S 4 5 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=2.94%; rhoNL=2.20364; D(0)=0.10579 LONE 15 3 END BOND S 1 2 S 1 5 S 1 20 S 1 24 D 2 3 S 2 16 S 3 4 S 3 15 S 4 5 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=2.21%; rhoNL=2.39403; D(0)=0.11026 LONE 3 1 15 2 END BOND S 1 2 S 1 5 S 1 20 S 1 24 S 2 3 S 2 7 S 2 16 D 3 15 D 4 5 S 4 13 S 4 14 S 5 6 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=2.11%; rhoNL=2.40967; D(0)=0.11062 LONE 3 1 15 2 END BOND S 1 2 S 1 5 S 1 20 S 1 24 S 2 7 D 2 16 S 3 4 D 3 15 S 4 5 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=1.89%; rhoNL=2.36831; D(0)=0.10967 LONE 1 1 15 2 END BOND S 1 5 S 1 20 S 1 24 S 2 3 S 2 7 D 2 16 S 3 4 D 3 15 S 4 5 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=1.85%; rhoNL=2.39872; D(0)=0.11037 LONE 3 1 15 2 END BOND S 1 2 S 1 5 S 1 20 S 1 24 D 2 7 S 2 16 S 3 4 D 3 15 S 4 5 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=1.80%; rhoNL=2.61920; D(0)=0.11533 LONE 15 2 16 1 END BOND S 1 2 S 1 5 S 1 20 S 1 24 S 2 3 D 2 7 S 3 4 D 3 15 S 4 5 S 4 13 S 4 14 S 5 6 S 5 12 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=1.61%; rhoNL=2.37021; D(0)=0.10971 LONE 2 1 15 2 END BOND S 1 5 D 1 20 S 1 24 S 2 3 S 2 7 S 2 16 S 3 4 D 3 15 S 4 5 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=1.56%; rhoNL=2.40557; D(0)=0.11053 LONE 7 1 15 2 END BOND S 1 2 S 1 5 S 1 20 S 1 24 S 2 3 D 2 16 S 3 4 D 3 15 S 4 5 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=1.52%; rhoNL=2.60178; D(0)=0.11494 LONE 7 1 15 2 END BOND S 1 2 S 1 5 S 1 20 S 1 24 D 2 3 S 2 16 S 3 4 S 3 15 S 4 5 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=1.48%; rhoNL=2.39689; D(0)=0.11033 LONE 5 1 15 2 END BOND S 1 2 D 1 20 S 1 24 S 2 3 S 2 7 S 2 16 S 3 4 D 3 15 S 4 5 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=1.45%; rhoNL=2.39581; D(0)=0.11030 LONE 5 1 15 2 END BOND S 1 2 S 1 20 D 1 24 S 2 3 S 2 7 S 2 16 S 3 4 D 3 15 S 4 5 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 27 END END STR ! Wgt=1.45%; rhoNL=2.37243; D(0)=0.10976 LONE 2 1 15 2 END BOND S 1 5 S 1 20 D 1 24 S 2 3 S 2 7 S 2 16 S 3 4 D 3 15 S 4 5 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 26 S 24 27 END END STR ! Wgt=1.44%; rhoNL=2.01812; D(0)=0.10124 LONE 15 3 END BOND S 1 2 S 1 5 S 1 20 S 1 24 S 2 3 S 2 7 S 2 16 D 3 4 S 3 15 S 4 5 S 4 14 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=1.40%; rhoNL=2.57864; D(0)=0.11443 LONE 6 1 15 2 END BOND S 1 2 D 1 5 S 1 20 S 2 3 S 2 7 S 2 16 S 3 4 D 3 15 S 4 5 S 4 13 S 4 14 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=1.37%; rhoNL=2.59403; D(0)=0.11477 LONE 15 2 20 1 END BOND S 1 2 D 1 5 S 1 24 S 2 3 S 2 7 S 2 16 S 3 4 D 3 15 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=1.22%; rhoNL=2.37900; D(0)=0.10991 LONE 1 1 15 2 END BOND S 1 2 S 1 20 S 1 24 S 2 3 S 2 7 S 2 16 S 3 4 D 3 15 S 4 5 S 4 13 S 4 14 D 5 6 S 5 12 S 6 7 S 6 10 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=1.21%; rhoNL=2.60731; D(0)=0.11507 LONE 15 2 18 1 END BOND S 1 2 S 1 5 S 1 20 S 1 24 S 2 3 D 2 16 S 3 4 D 3 15 S 4 5 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=1.19%; rhoNL=2.57352; D(0)=0.11432 LONE 4 1 15 2 END BOND S 1 2 D 1 5 S 1 24 S 2 3 S 2 7 S 2 16 S 3 4 D 3 15 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=1.18%; rhoNL=2.59139; D(0)=0.11471 LONE 15 2 24 1 END BOND S 1 2 D 1 5 S 1 20 S 2 3 S 2 7 S 2 16 S 3 4 D 3 15 S 4 5 S 4 13 S 4 14 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=1.12%; rhoNL=2.63642; D(0)=0.11571 LONE 10 1 15 2 END BOND S 1 2 S 1 5 S 1 20 S 1 24 S 2 3 S 2 7 S 2 16 S 3 4 D 3 15 S 4 13 S 4 14 D 5 6 S 5 12 S 6 7 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=1.10%; rhoNL=2.64266; D(0)=0.11584 LONE 15 2 27 1 END BOND S 1 2 S 1 5 D 1 24 S 2 3 S 2 7 S 2 16 S 3 4 D 3 15 S 4 5 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 END END STR ! Wgt=1.08%; rhoNL=2.63975; D(0)=0.11578 LONE 13 1 15 2 END BOND S 1 2 S 1 5 S 1 20 S 1 24 S 2 3 S 2 7 S 2 16 S 3 4 D 3 15 D 4 5 S 4 14 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 S 24 27 END END STR ! Wgt=1.02%; rhoNL=2.43377; D(0)=0.11117 LONE 15 2 20 1 END BOND S 1 2 S 1 5 D 1 24 S 2 3 S 2 7 S 2 16 S 3 4 D 3 15 S 4 5 S 4 13 S 4 14 S 5 6 S 5 12 S 6 7 S 6 10 S 6 11 S 7 8 S 7 9 S 16 17 S 16 18 S 16 19 S 20 21 S 20 22 S 20 23 S 24 25 S 24 26 END END $END NBO analysis completed in 3.66 CPU seconds (4 wall seconds) Maximum scratch memory used by NBO was 56435974 words (430.57 MB) Maximum scratch memory used by G16NBO was 68139 words (0.52 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556360/Gau-21868.EUF" Read unf file /scratch/webmo-13362/556360/Gau-21868.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C10H16O camphor NAtoms= 27 NBasis= 197 NBsUse= 197 ICharg= 0 Multip= 1 NE= 84 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 27 LenBuf= 4000 NRI=1 N= 27 Recovered energy= -465.923552283 dipole= -1.111352637326 0.337914130764 -0.061093981406 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-31G(d)\C10H16O1\BESSELMAN\24-Dec-2020 \0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity \\C10H16O camphor\\0,1\C\C,1,1.572451963\C,2,1.536109659,1,100.5324871 \C,3,1.539019745,2,106.5633691,1,-33.99345599,0\C,1,1.566705733,2,93.7 859769,3,53.09593388,0\C,5,1.547846371,1,102.7835555,2,55.35956084,0\C ,6,1.559747454,5,102.77599,1,-36.92190567,0\H,7,1.095272046,6,111.9463 955,5,120.8627608,0\H,7,1.095292853,6,112.9587251,5,-118.6529802,0\H,6 ,1.094180832,5,111.7066889,1,82.83126886,0\H,6,1.095120107,5,111.52917 06,1,-157.6316105,0\H,5,1.094699314,1,114.8939936,2,-179.8334491,0\H,4 ,1.095459634,3,109.7619114,2,119.8382381,0\H,4,1.095897547,3,110.80546 77,2,-122.2504483,0\O,3,1.212008314,2,126.7764714,1,146.8075918,0\C,2, 1.518331676,1,119.7652773,5,178.819,0\H,16,1.095175238,2,110.2631316,1 ,-174.7075798,0\H,16,1.095531391,2,111.4415771,1,-55.9932254,0\H,16,1. 09601579,2,111.3829796,1,65.06261334,0\C,1,1.537830853,2,114.4238578,3 ,171.3071753,0\H,20,1.096292623,1,110.5953956,2,69.45857883,0\H,20,1.0 97319227,1,110.0099631,2,-172.2563824,0\H,20,1.092688185,1,113.8075075 ,2,-51.62519662,0\C,1,1.540753994,2,113.4020564,3,-65.11737406,0\H,24, 1.096959317,1,110.4580038,2,168.4600881,0\H,24,1.096036081,1,110.46857 34,2,-73.02030663,0\H,24,1.094212793,1,113.715789,2,47.29018273,0\\Ver sion=ES64L-G16RevC.01\State=1-A\HF=-465.9235523\RMSD=2.719e-09\Dipole= -0.5879725,-0.4938464,-0.8737433\Quadrupole=0.0215671,1.5815217,-1.603 0887,-1.8025085,-3.6575277,-2.244607\PG=C01 [X(C10H16O1)]\\@ The archive entry for this job was punched. SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 6 minutes 59.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 35.8 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 18:10:02 2020.