Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200924/Gau-10791.inp" -scrdir="/scratch/webmo-13362/200924/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10792. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ----------------------------------------------------- 2-Methoxy-4-((E)-[(4-methylphenyl)imino]methyl)phenol ----------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 O 8 B8 3 A7 4 D6 0 H 9 B9 8 A8 3 D7 0 H 7 B10 6 A9 5 D8 0 H 6 B11 7 A10 8 D9 0 C 5 B12 6 A11 7 D10 0 N 13 B13 5 A12 6 D11 0 C 14 B14 13 A13 5 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 C 18 B22 17 A21 16 D20 0 H 23 B23 18 A22 17 D21 0 H 23 B24 18 A23 17 D22 0 H 23 B25 18 A24 17 D23 0 H 17 B26 16 A25 15 D24 0 H 16 B27 15 A26 14 D25 0 H 13 B28 5 A27 6 D26 0 H 4 B29 3 A28 8 D27 0 H 1 B30 2 A29 3 D28 0 H 1 B31 2 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.4115 B2 1.36845 B3 1.38452 B4 1.40381 B5 1.39556 B6 1.38925 B7 1.40658 B8 1.3523 B9 0.97149 B10 1.08473 B11 1.08463 B12 1.46729 B13 1.2744 B14 1.4076 B15 1.39874 B16 1.38748 B17 1.3984 B18 1.39556 B19 1.39097 B20 1.08643 B21 1.08764 B22 1.50746 B23 1.09596 B24 1.09381 B25 1.09358 B26 1.0875 B27 1.0855 B28 1.1012 B29 1.08584 B30 1.08975 B31 1.09642 B32 1.09644 A1 117.13313 A2 126.20275 A3 119.85073 A4 119.72672 A5 120.39963 A6 120.1482 A7 119.87315 A8 107.45181 A9 121.76974 A10 121.03043 A11 121.17805 A12 122.45463 A13 118.99587 A14 117.89209 A15 120.44024 A16 121.21225 A17 117.99175 A18 121.32476 A19 120.11595 A20 119.32504 A21 120.88938 A22 111.05874 A23 111.23136 A24 111.2905 A25 119.46622 A26 118.36513 A27 115.94074 A28 120.76629 A29 106.34879 A30 110.94859 A31 110.92649 D1 0.3127 D2 -179.91442 D3 -0.03688 D4 0.07223 D5 -0.01622 D6 -179.95476 D7 0.19532 D8 179.93213 D9 -179.97305 D10 -179.5163 D11 1.51237 D12 -178.13288 D13 -141.5247 D14 179.68185 D15 1.71212 D16 -0.30163 D17 -0.54004 D18 177.97229 D19 178.92903 D20 177.67359 D21 -85.47948 D22 34.10788 D23 154.77354 D24 -178.84531 D25 0.65081 D26 -179.47564 D27 179.85994 D28 179.71266 D29 -61.17807 D30 60.62589 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.411498 3 6 0 1.217855 0.000000 2.035595 4 6 0 2.455124 0.006097 1.414295 5 6 0 3.625945 0.003431 2.188793 6 6 0 3.534477 -0.004577 3.581328 7 6 0 2.292726 -0.011428 4.204254 8 6 0 1.132389 -0.009193 3.439545 9 8 0 -0.078984 -0.016042 4.040572 10 1 0 -0.751886 -0.016387 3.339865 11 1 0 2.195773 -0.018805 5.284615 12 1 0 4.450989 -0.006626 4.161346 13 6 0 4.928373 0.000143 1.513057 14 7 0 6.030284 -0.038438 2.152112 15 6 0 7.238759 0.001418 1.431460 16 6 0 8.295646 -0.796623 1.881558 17 6 0 9.508236 -0.803110 1.207257 18 6 0 9.719360 0.008198 0.088004 19 6 0 8.669586 0.823381 -0.337472 20 6 0 7.443721 0.825810 0.319831 21 1 0 6.650782 1.492278 -0.007890 22 1 0 8.815898 1.476114 -1.195082 23 6 0 11.056333 0.034188 -0.607882 24 1 0 11.735996 0.747898 -0.128500 25 1 0 11.537796 -0.947492 -0.577595 26 1 0 10.953047 0.330743 -1.655410 27 1 0 10.313064 -1.443810 1.559986 28 1 0 8.136049 -1.418025 2.757169 29 1 0 4.900016 0.016111 0.412335 30 1 0 2.532795 0.010928 0.331243 31 1 0 -1.045675 -0.005244 -0.306747 32 1 0 0.493634 0.897103 -0.392003 33 1 0 0.502338 -0.892449 -0.391614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411498 0.000000 3 C 2.372092 1.368454 0.000000 4 C 2.833356 2.455134 1.384517 0.000000 5 C 4.235363 3.708325 2.412961 1.403807 0.000000 6 C 5.031746 4.147374 2.784969 2.420981 1.395559 7 C 4.788786 3.613337 2.420446 2.794736 2.416563 8 C 3.621168 2.322792 1.406579 2.418987 2.789689 9 O 4.041375 2.630308 2.387882 3.649592 4.141976 10 H 3.423493 2.069831 2.362471 3.740754 4.526673 11 H 5.722668 4.452281 3.393053 3.879080 3.410279 12 H 6.093287 5.231922 3.869369 3.395574 2.138168 13 C 5.155405 4.929420 3.747131 2.475227 1.467293 14 N 6.402920 6.075715 4.813993 3.650770 2.404983 15 C 7.378937 7.238787 6.051138 4.783668 3.691339 16 C 8.543572 8.347054 7.124147 5.913915 4.747693 17 C 9.618160 9.544278 8.370277 7.102398 6.017912 18 C 9.719761 9.809060 8.721741 7.384319 6.445389 19 C 8.715134 8.882487 7.863695 6.508162 5.700232 20 C 7.496215 7.568533 6.510547 5.172608 4.329520 21 H 6.816147 6.962360 5.993281 4.672781 4.023893 22 H 9.018159 9.310920 8.387279 7.030593 6.368282 23 C 11.073084 11.239287 10.187482 8.835767 7.939332 24 H 11.760505 11.860209 10.764477 9.437429 8.467409 25 H 11.591036 11.746275 10.687736 9.347293 8.435316 26 H 11.082374 11.379128 10.416664 9.041193 8.280788 27 H 10.529836 10.414698 9.221368 7.991913 6.870769 28 H 8.706783 8.367612 7.098794 6.008689 4.762839 29 H 4.917361 5.000875 4.024121 2.642257 2.186143 30 H 2.554387 2.753566 2.152674 1.085844 2.155347 31 H 1.089751 2.011425 3.257324 3.900988 5.296397 32 H 1.096419 2.073906 2.687475 2.811414 4.155783 33 H 1.096435 2.073650 2.683239 2.807502 4.149460 6 7 8 9 10 6 C 0.000000 7 C 1.389255 0.000000 8 C 2.406274 1.389665 0.000000 9 O 3.642545 2.377356 1.352296 0.000000 10 H 4.293175 3.164942 1.886923 0.971487 0.000000 11 H 2.166452 1.084728 2.129592 2.592715 3.531395 12 H 1.084628 2.158694 3.396190 4.531592 5.267336 13 C 2.494136 3.766870 4.256870 5.609119 5.966812 14 N 2.876258 4.263960 5.064358 6.394524 6.885425 15 C 4.282952 5.670256 6.428085 7.768986 8.215397 16 C 5.117156 6.484327 7.372898 8.683609 9.197460 17 C 6.477628 7.853173 8.704495 10.028057 10.508903 18 C 7.103256 8.491100 9.217874 10.565553 10.964588 19 C 6.512438 7.873279 8.471622 9.818827 10.148505 20 C 5.158401 6.505571 7.089624 8.434673 8.774844 21 H 4.983415 6.244673 6.677716 7.997176 8.263355 22 H 7.273235 8.597522 9.095175 10.428687 10.692792 23 C 8.609837 9.997976 10.717659 12.066728 12.450755 24 H 9.032938 10.417518 11.213413 12.552232 12.983101 25 H 9.068564 10.450532 11.193316 12.535735 12.932508 26 H 9.086861 10.462022 11.068851 12.420555 12.731015 27 H 7.218480 8.565611 9.480278 10.778984 11.297727 28 H 4.883804 6.181990 7.176469 8.432049 9.016625 29 H 3.450746 4.601888 4.833183 6.160810 6.365178 30 H 3.400979 3.880508 3.409264 4.536655 4.454401 31 H 6.007905 5.611960 4.333438 4.453514 3.658445 32 H 5.084006 5.018739 3.988752 4.561737 4.038889 33 H 5.076067 5.010358 3.981819 4.555249 4.032927 11 12 13 14 15 11 H 0.000000 12 H 2.519500 0.000000 13 C 4.657479 2.690980 0.000000 14 N 4.951408 2.555818 1.274397 0.000000 15 C 6.346568 3.901795 2.311827 1.407601 0.000000 16 C 7.028104 4.539043 3.479821 2.404144 1.398738 17 C 8.409048 5.910734 4.659814 3.684240 2.418275 18 C 9.143842 6.659434 4.998439 4.227528 2.821045 19 C 8.615532 6.222928 4.254274 3.729165 2.419092 20 C 7.273473 4.940307 2.903875 2.470219 1.399053 21 H 7.081037 4.946547 2.739788 2.719138 2.154091 22 H 9.383353 7.066984 4.962394 4.610555 3.400120 23 C 10.641139 8.147255 6.484707 5.734458 4.328262 24 H 10.995704 8.487840 7.042555 6.194729 4.818283 25 H 11.068034 8.577041 6.996665 6.213725 4.839262 26 H 11.179266 8.730706 6.815070 6.234349 4.840780 27 H 9.043999 6.572404 5.575132 4.546195 3.399493 28 H 6.605504 4.188488 3.721317 2.589132 2.139498 29 H 5.572545 3.775874 1.101203 2.075404 2.551186 30 H 4.964913 4.283627 2.671253 3.943403 4.832873 31 H 6.463010 7.083584 6.245075 7.491080 8.464825 32 H 5.996679 6.100030 4.909247 6.164596 7.044429 33 H 5.987533 6.091466 4.900437 6.144759 7.035763 16 17 18 19 20 16 C 0.000000 17 C 1.387479 0.000000 18 C 2.427248 1.398400 0.000000 19 C 2.772785 2.394784 1.395556 0.000000 20 C 2.407708 2.775451 2.429149 1.390970 0.000000 21 H 3.393326 3.861403 3.409964 2.152119 1.086431 22 H 3.860273 3.383109 2.148797 1.087641 2.144930 23 C 3.809062 2.528320 1.507458 2.528341 3.812910 24 H 4.273393 3.025358 2.158901 3.074449 4.316329 25 H 4.072068 2.706596 2.159417 3.379391 4.550981 26 H 4.565400 3.401171 2.159980 2.682135 4.057344 27 H 2.142950 1.087503 2.151173 3.382531 3.862938 28 H 1.085498 2.159454 3.415469 3.858155 3.384484 29 H 3.788067 4.747495 4.830251 3.927283 2.671068 30 H 6.022131 7.077205 7.190680 6.226352 4.978087 31 H 9.626798 10.691764 10.772278 9.750582 8.552958 32 H 8.301156 9.311896 9.280871 8.176466 6.986809 33 H 8.118629 9.147161 9.273332 8.345714 7.186193 21 22 23 24 25 21 H 0.000000 22 H 2.469294 0.000000 23 C 4.679198 2.728278 0.000000 24 H 5.140822 3.192941 1.095961 0.000000 25 H 5.491808 3.696470 1.093810 1.765026 0.000000 26 H 4.751102 2.468032 1.093585 1.765922 1.771300 27 H 4.948854 4.284608 2.727009 3.111158 2.513077 28 H 4.280354 4.945556 4.686208 5.096855 4.786850 29 H 2.328270 4.477669 6.240305 6.896277 6.780016 30 H 4.389444 6.629767 8.575149 9.244100 9.101351 31 H 7.846485 10.011701 12.105818 12.805081 12.621606 32 H 6.197762 8.380946 10.600087 11.246440 11.198683 33 H 6.605871 8.681643 10.596803 11.355837 11.037163 26 27 28 29 30 26 H 0.000000 27 H 3.727920 0.000000 28 H 5.519467 2.484614 0.000000 29 H 6.404197 5.722723 4.245810 0.000000 30 H 8.657350 8.009910 6.270843 2.368615 0.000000 31 H 12.078953 11.600651 9.782003 5.989055 3.634934 32 H 10.550653 10.281602 8.583916 4.565010 2.338070 33 H 10.597674 10.018138 8.274334 4.561950 2.336957 31 32 33 31 H 0.000000 32 H 1.786329 0.000000 33 H 1.786247 1.789574 0.000000 Stoichiometry C15H15NO2 Framework group C1[X(C15H15NO2)] Deg. of freedom 93 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 4.256978 2.646544 0.393123 2 8 0 4.585984 1.288274 0.195170 3 6 0 3.547146 0.406997 0.065425 4 6 0 2.199145 0.720558 0.103632 5 6 0 1.241100 -0.294992 -0.042937 6 6 0 1.654626 -1.615088 -0.227135 7 6 0 3.007363 -1.929289 -0.264669 8 6 0 3.957495 -0.925637 -0.119410 9 8 0 5.275586 -1.225767 -0.154928 10 1 0 5.766625 -0.396431 -0.032989 11 1 0 3.353459 -2.947627 -0.405522 12 1 0 0.898554 -2.384784 -0.338224 13 6 0 -0.182963 0.054577 0.009932 14 7 0 -1.105604 -0.819942 -0.079715 15 6 0 -2.448727 -0.399262 -0.059981 16 6 0 -3.372413 -1.191285 0.629926 17 6 0 -4.708781 -0.822851 0.688874 18 6 0 -5.174137 0.322733 0.035725 19 6 0 -4.251611 1.091898 -0.674843 20 6 0 -2.906300 0.742295 -0.726932 21 1 0 -2.210902 1.336708 -1.312959 22 1 0 -4.593118 1.977737 -1.205527 23 6 0 -6.636460 0.687959 0.061252 24 1 0 -7.184925 0.173096 -0.735763 25 1 0 -7.098617 0.406023 1.011696 26 1 0 -6.779881 1.762632 -0.081703 27 1 0 -5.409885 -1.440347 1.245484 28 1 0 -3.013759 -2.086857 1.127544 29 1 0 -0.411938 1.122633 0.149484 30 1 0 1.871170 1.745562 0.248050 31 1 0 5.202344 3.181994 0.477582 32 1 0 3.686497 3.039578 -0.456707 33 1 0 3.676273 2.778677 1.313717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2848826 0.1415393 0.1299403 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 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 **** 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 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 **** 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 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 **** 18 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 **** 19 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 **** 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 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 **** 24 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 **** 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 **** 28 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 **** 29 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 **** 30 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 **** 31 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 **** 32 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 **** 33 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 300 symmetry adapted cartesian basis functions of A symmetry. There are 300 symmetry adapted basis functions of A symmetry. 300 basis functions, 564 primitive gaussians, 300 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1163.4886207407 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 300 RedAO= T EigKep= 3.68D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RM062X) = -785.476059170 A.U. after 16 cycles NFock= 16 Conv=0.97D-08 -V/T= 2.0085 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.68859 -19.66777 -14.75355 -10.61501 -10.61430 Alpha occ. eigenvalues -- -10.61390 -10.59356 -10.57313 -10.56159 -10.55467 Alpha occ. eigenvalues -- -10.55096 -10.54881 -10.54802 -10.54483 -10.54367 Alpha occ. eigenvalues -- -10.54238 -10.54018 -10.53885 -1.21297 -1.17682 Alpha occ. eigenvalues -- -1.03994 -0.96258 -0.94549 -0.87238 -0.85658 Alpha occ. eigenvalues -- -0.84557 -0.83472 -0.80309 -0.77177 -0.72499 Alpha occ. eigenvalues -- -0.69780 -0.68906 -0.66657 -0.63880 -0.63715 Alpha occ. eigenvalues -- -0.60138 -0.57156 -0.56616 -0.56463 -0.54034 Alpha occ. eigenvalues -- -0.52810 -0.52115 -0.51746 -0.49874 -0.49316 Alpha occ. eigenvalues -- -0.48961 -0.48228 -0.47807 -0.46409 -0.45458 Alpha occ. eigenvalues -- -0.45225 -0.43635 -0.42525 -0.41730 -0.41169 Alpha occ. eigenvalues -- -0.40606 -0.40424 -0.39198 -0.36810 -0.32974 Alpha occ. eigenvalues -- -0.29952 -0.29752 -0.27689 -0.24740 Alpha virt. eigenvalues -- -0.01311 0.04023 0.04081 0.05723 0.11026 Alpha virt. eigenvalues -- 0.11877 0.13305 0.14707 0.16212 0.17075 Alpha virt. eigenvalues -- 0.17400 0.18753 0.19548 0.19982 0.20278 Alpha virt. eigenvalues -- 0.20458 0.21971 0.22595 0.22964 0.23825 Alpha virt. eigenvalues -- 0.24098 0.25421 0.25884 0.27051 0.27975 Alpha virt. eigenvalues -- 0.29502 0.31399 0.33706 0.35267 0.37226 Alpha virt. eigenvalues -- 0.37743 0.39281 0.40282 0.40485 0.41562 Alpha virt. eigenvalues -- 0.44735 0.49517 0.53526 0.55008 0.55324 Alpha virt. eigenvalues -- 0.55642 0.56343 0.56767 0.57242 0.57779 Alpha virt. eigenvalues -- 0.58154 0.59084 0.60299 0.61200 0.62143 Alpha virt. eigenvalues -- 0.62597 0.63001 0.63999 0.65141 0.65399 Alpha virt. eigenvalues -- 0.65814 0.66265 0.67201 0.67802 0.68321 Alpha virt. eigenvalues -- 0.69074 0.69611 0.70649 0.71435 0.72410 Alpha virt. eigenvalues -- 0.73707 0.76512 0.77063 0.77976 0.78923 Alpha virt. eigenvalues -- 0.79427 0.80846 0.81233 0.83950 0.84752 Alpha virt. eigenvalues -- 0.87104 0.87930 0.88146 0.89748 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3PY 0.07572 39 3PZ 0.40987 40 4XX 0.01436 41 4YY 0.00826 42 4ZZ -0.02246 43 4XY 0.02040 44 4XZ 0.01292 45 4YZ 0.00933 46 4 C 1S 1.99355 47 2S 0.68912 48 2PX 0.74493 49 2PY 0.74071 50 2PZ 0.58547 51 3S 0.48735 52 3PX 0.24174 53 3PY 0.28243 54 3PZ 0.47597 55 4XX 0.00656 56 4YY 0.01506 57 4ZZ -0.02158 58 4XY 0.00879 59 4XZ 0.00718 60 4YZ 0.00255 61 5 C 1S 1.99358 62 2S 0.69265 63 2PX 0.73001 64 2PY 0.75271 65 2PZ 0.59443 66 3S 0.46295 67 3PX 0.18373 68 3PY 0.08926 69 3PZ 0.42319 70 4XX 0.00789 71 4YY 0.00477 72 4ZZ -0.02037 73 4XY 0.01161 74 4XZ 0.00479 75 4YZ 0.00636 76 6 C 1S 1.99358 77 2S 0.69434 78 2PX 0.75497 79 2PY 0.74797 80 2PZ 0.55260 81 3S 0.52136 82 3PX 0.21423 83 3PY 0.27205 84 3PZ 0.41455 85 4XX 0.00931 86 4YY 0.00844 87 4ZZ -0.02018 88 4XY 0.01288 89 4XZ 0.00511 90 4YZ 0.00425 91 7 C 1S 1.99354 92 2S 0.69020 93 2PX 0.75330 94 2PY 0.73826 95 2PZ 0.58504 96 3S 0.50983 97 3PX 0.19818 98 3PY 0.25525 99 3PZ 0.45394 100 4XX 0.00488 101 4YY 0.01319 102 4ZZ -0.02100 103 4XY 0.01229 104 4XZ 0.00582 105 4YZ 0.00289 106 8 C 1S 1.99375 107 2S 0.69917 108 2PX 0.65004 109 2PY 0.77332 110 2PZ 0.58454 111 3S 0.39508 112 3PX 0.02890 113 3PY 0.14389 114 3PZ 0.37664 115 4XX 0.01715 116 4YY 0.00740 117 4ZZ -0.02181 118 4XY 0.01915 119 4XZ 0.01743 120 4YZ 0.00654 121 9 O 1S 1.99415 122 2S 0.89220 123 2PX 0.83773 124 2PY 0.97730 125 2PZ 1.10235 126 3S 1.00153 127 3PX 0.48046 128 3PY 0.61049 129 3PZ 0.74551 130 4XX 0.01404 131 4YY 0.01102 132 4ZZ -0.01177 133 4XY 0.01070 134 4XZ 0.00401 135 4YZ 0.00270 136 10 H 1S 0.45414 137 2S 0.09498 138 11 H 1S 0.52249 139 2S 0.29661 140 12 H 1S 0.51994 141 2S 0.28423 142 13 C 1S 1.99344 143 2S 0.71011 144 2PX 0.74654 145 2PY 0.72984 146 2PZ 0.52605 147 3S 0.43075 148 3PX 0.16161 149 3PY 0.23996 150 3PZ 0.36928 151 4XX 0.01161 152 4YY 0.02118 153 4ZZ -0.02013 154 4XY 0.01359 155 4XZ 0.01001 156 4YZ 0.00452 157 14 N 1S 1.99416 158 2S 0.79281 159 2PX 0.77614 160 2PY 0.95729 161 2PZ 0.66694 162 3S 1.00779 163 3PX 0.27177 164 3PY 0.54008 165 3PZ 0.47836 166 4XX 0.00558 167 4YY -0.02041 168 4ZZ -0.01810 169 4XY 0.01318 170 4XZ 0.00604 171 4YZ 0.00780 172 15 C 1S 1.99362 173 2S 0.70117 174 2PX 0.69332 175 2PY 0.70356 176 2PZ 0.64169 177 3S 0.39627 178 3PX 0.09320 179 3PY 0.19974 180 3PZ 0.32111 181 4XX 0.01098 182 4YY -0.00103 183 4ZZ -0.01241 184 4XY 0.01672 185 4XZ 0.01062 186 4YZ 0.00559 187 16 C 1S 1.99356 188 2S 0.69527 189 2PX 0.74924 190 2PY 0.69065 191 2PZ 0.61873 192 3S 0.51418 193 3PX 0.19520 194 3PY 0.31661 195 3PZ 0.37443 196 4XX 0.00414 197 4YY 0.00359 198 4ZZ -0.01186 199 4XY 0.00982 200 4XZ 0.00733 201 4YZ 0.00504 202 17 C 1S 1.99356 203 2S 0.69353 204 2PX 0.74390 205 2PY 0.69071 206 2PZ 0.61966 207 3S 0.52486 208 3PX 0.24641 209 3PY 0.28526 210 3PZ 0.39271 211 4XX 0.00693 212 4YY -0.00065 213 4ZZ -0.01133 214 4XY 0.01028 215 4XZ 0.00768 216 4YZ 0.00539 217 18 C 1S 1.99356 218 2S 0.69617 219 2PX 0.72323 220 2PY 0.69658 221 2PZ 0.62180 222 3S 0.44624 223 3PX 0.15063 224 3PY 0.21804 225 3PZ 0.31870 226 4XX 0.00567 227 4YY -0.00256 228 4ZZ -0.01175 229 4XY 0.01024 230 4XZ 0.00776 231 4YZ 0.00521 232 19 C 1S 1.99356 233 2S 0.69364 234 2PX 0.74719 235 2PY 0.68592 236 2PZ 0.62038 237 3S 0.52356 238 3PX 0.21515 239 3PY 0.33171 240 3PZ 0.38390 241 4XX 0.00417 242 4YY 0.00308 243 4ZZ -0.01117 244 4XY 0.00909 245 4XZ 0.00764 246 4YZ 0.00549 247 20 C 1S 1.99356 248 2S 0.69284 249 2PX 0.74613 250 2PY 0.67943 251 2PZ 0.63421 252 3S 0.49470 253 3PX 0.24016 254 3PY 0.29254 255 3PZ 0.38296 256 4XX 0.00692 257 4YY -0.00113 258 4ZZ -0.01070 259 4XY 0.00959 260 4XZ 0.00775 261 4YZ 0.00528 262 21 H 1S 0.52533 263 2S 0.31589 264 22 H 1S 0.52686 265 2S 0.31985 266 23 C 1S 1.99355 267 2S 0.65631 268 2PX 0.69168 269 2PY 0.71386 270 2PZ 0.71501 271 3S 0.64335 272 3PX 0.31363 273 3PY 0.38723 274 3PZ 0.39284 275 4XX 0.00256 276 4YY 0.00968 277 4ZZ 0.00793 278 4XY 0.00485 279 4XZ 0.00869 280 4YZ 0.00403 281 24 H 1S 0.51762 282 2S 0.29960 283 25 H 1S 0.51990 284 2S 0.30824 285 26 H 1S 0.52045 286 2S 0.30992 287 27 H 1S 0.52674 288 2S 0.31809 289 28 H 1S 0.52403 290 2S 0.30639 291 29 H 1S 0.52572 292 2S 0.33579 293 30 H 1S 0.52303 294 2S 0.31178 295 31 H 1S 0.52708 296 2S 0.28053 297 32 H 1S 0.52601 298 2S 0.30363 299 33 H 1S 0.52586 300 2S 0.30297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.909102 0.229169 -0.047351 -0.004990 0.000157 0.000020 2 O 0.229169 8.326964 0.241608 -0.066930 0.003120 0.000279 3 C -0.047351 0.241608 4.760195 0.448454 -0.000106 -0.036978 4 C -0.004990 -0.066930 0.448454 5.215988 0.486371 -0.068215 5 C 0.000157 0.003120 -0.000106 0.486371 4.817351 0.546596 6 C 0.000020 0.000279 -0.036978 -0.068215 0.546596 4.972381 7 C -0.000150 0.003252 -0.052176 -0.046404 -0.028183 0.505450 8 C 0.004347 -0.057818 0.477524 -0.040007 -0.029869 -0.028132 9 O 0.000199 -0.011657 -0.070511 0.005891 -0.000143 0.003237 10 H -0.000988 0.024223 -0.012462 0.001368 -0.000083 -0.000139 11 H 0.000003 -0.000053 0.006640 0.000158 0.002913 -0.035464 12 H 0.000000 0.000002 0.000286 0.006179 -0.031230 0.362122 13 C -0.000011 -0.000051 0.004528 -0.037078 0.343040 -0.046704 14 N 0.000000 0.000000 -0.000116 0.003520 -0.071210 -0.002671 15 C 0.000000 0.000000 0.000002 -0.000169 0.006206 0.000371 16 C 0.000000 0.000000 0.000000 0.000004 -0.000399 0.000007 17 C 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000001 20 C 0.000000 0.000000 0.000000 -0.000021 0.000237 0.000035 21 H 0.000000 0.000000 0.000000 0.000004 -0.000335 0.000012 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 -0.000075 0.000008 29 H -0.000006 0.000002 0.000473 -0.004468 -0.075092 0.007872 30 H 0.006058 -0.006296 -0.039061 0.351355 -0.031423 0.005378 31 H 0.391697 -0.032177 0.003084 0.000179 0.000005 0.000000 32 H 0.376284 -0.037173 -0.004043 0.004295 -0.000136 -0.000006 33 H 0.376354 -0.037156 -0.004005 0.004339 -0.000147 -0.000005 7 8 9 10 11 12 1 C -0.000150 0.004347 0.000199 -0.000988 0.000003 0.000000 2 O 0.003252 -0.057818 -0.011657 0.024223 -0.000053 0.000002 3 C -0.052176 0.477524 -0.070511 -0.012462 0.006640 0.000286 4 C -0.046404 -0.040007 0.005891 0.001368 0.000158 0.006179 5 C -0.028183 -0.029869 -0.000143 -0.000083 0.002913 -0.031230 6 C 0.505450 -0.028132 0.003237 -0.000139 -0.035464 0.362122 7 C 4.969622 0.571686 -0.057474 0.005138 0.357111 -0.039671 8 C 0.571686 4.552510 0.301004 -0.034636 -0.031041 0.003290 9 O -0.057474 0.301004 8.250584 0.253007 -0.001603 -0.000042 10 H 0.005138 -0.034636 0.253007 0.313907 -0.000263 0.000004 11 H 0.357111 -0.031041 -0.001603 -0.000263 0.524742 -0.003921 12 H -0.039671 0.003290 -0.000042 0.000004 -0.003921 0.504121 13 C 0.006518 0.000537 0.000000 0.000000 -0.000134 -0.012153 14 N 0.000608 0.000001 0.000000 0.000000 0.000001 0.014898 15 C -0.000006 0.000000 0.000000 0.000000 0.000000 -0.000031 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000030 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000027 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000066 29 H -0.000057 -0.000036 0.000000 0.000000 0.000002 0.000388 30 H 0.000362 0.002169 -0.000042 -0.000012 0.000014 -0.000135 31 H 0.000005 0.000028 0.000007 -0.000112 0.000000 0.000000 32 H -0.000007 -0.000198 -0.000017 0.000083 0.000000 0.000000 33 H -0.000008 -0.000188 -0.000017 0.000081 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000011 0.000000 0.000000 0.000000 0.000000 0.000000 2 O -0.000051 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.004528 -0.000116 0.000002 0.000000 0.000000 0.000000 4 C -0.037078 0.003520 -0.000169 0.000004 0.000000 0.000000 5 C 0.343040 -0.071210 0.006206 -0.000399 0.000002 0.000000 6 C -0.046704 -0.002671 0.000371 0.000007 0.000000 0.000000 7 C 0.006518 0.000608 -0.000006 0.000000 0.000000 0.000000 8 C 0.000537 0.000001 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H -0.000134 0.000001 0.000000 0.000000 0.000000 0.000000 12 H -0.012153 0.014898 -0.000031 -0.000030 0.000000 0.000000 13 C 4.858104 0.548237 -0.055588 0.001803 -0.000180 0.000020 14 N 0.548237 6.893270 0.299352 -0.068281 0.004782 0.000332 15 C -0.055588 0.299352 4.593124 0.552296 -0.022842 -0.028030 16 C 0.001803 -0.068281 0.552296 4.971197 0.517909 -0.036494 17 C -0.000180 0.004782 -0.022842 0.517909 4.954670 0.564166 18 C 0.000020 0.000332 -0.028030 -0.036494 0.564166 4.663058 19 C 0.000321 0.006201 -0.016683 -0.045113 -0.028885 0.575018 20 C -0.011249 -0.071539 0.526587 -0.060663 -0.049189 -0.035794 21 H 0.003842 -0.008319 -0.040708 0.005062 0.000518 0.003202 22 H -0.000006 -0.000110 0.002745 0.000646 0.005177 -0.041386 23 C 0.000000 0.000001 0.000429 0.005840 -0.062243 0.348627 24 H 0.000000 0.000000 0.000051 -0.000142 -0.002082 -0.028489 25 H 0.000000 0.000000 -0.000005 0.000191 -0.003013 -0.031877 26 H 0.000000 0.000000 0.000002 -0.000144 0.003131 -0.032619 27 H 0.000001 -0.000106 0.003178 -0.035864 0.364471 -0.043783 28 H 0.000424 -0.000995 -0.036397 0.357116 -0.037476 0.003602 29 H 0.350963 -0.068503 -0.009735 0.000983 -0.000009 -0.000017 30 H -0.006831 0.000075 0.000001 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 -0.000021 0.000004 0.000000 0.000000 0.000000 5 C 0.000004 0.000237 -0.000335 0.000000 0.000000 0.000000 6 C -0.000001 0.000035 0.000012 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000027 0.000002 0.000000 0.000000 0.000000 13 C 0.000321 -0.011249 0.003842 -0.000006 0.000000 0.000000 14 N 0.006201 -0.071539 -0.008319 -0.000110 0.000001 0.000000 15 C -0.016683 0.526587 -0.040708 0.002745 0.000429 0.000051 16 C -0.045113 -0.060663 0.005062 0.000646 0.005840 -0.000142 17 C -0.028885 -0.049189 0.000518 0.005177 -0.062243 -0.002082 18 C 0.575018 -0.035794 0.003202 -0.041386 0.348627 -0.028489 19 C 4.961996 0.490683 -0.034826 0.361424 -0.059798 -0.001811 20 C 0.490683 5.036079 0.358438 -0.035039 0.006552 -0.000194 21 H -0.034826 0.358438 0.554161 -0.004462 -0.000161 0.000001 22 H 0.361424 -0.035039 -0.004462 0.560432 -0.007451 0.000371 23 C -0.059798 0.006552 -0.000161 -0.007451 5.198309 0.371402 24 H -0.001811 -0.000194 0.000001 0.000371 0.371402 0.533918 25 H 0.002724 -0.000132 0.000003 0.000037 0.375432 -0.028526 26 H -0.002758 0.000215 -0.000005 0.004460 0.375509 -0.027811 27 H 0.005324 0.000473 0.000018 -0.000170 -0.007095 0.000529 28 H 0.000197 0.006636 -0.000147 0.000018 -0.000146 0.000000 29 H -0.000711 0.012098 0.004920 0.000027 0.000000 0.000000 30 H 0.000000 -0.000004 0.000004 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000000 0.000000 -0.000006 0.006058 2 O 0.000000 0.000000 0.000000 0.000000 0.000002 -0.006296 3 C 0.000000 0.000000 0.000000 0.000000 0.000473 -0.039061 4 C 0.000000 0.000000 0.000000 0.000000 -0.004468 0.351355 5 C 0.000000 0.000000 0.000000 -0.000075 -0.075092 -0.031423 6 C 0.000000 0.000000 0.000000 0.000008 0.007872 0.005378 7 C 0.000000 0.000000 0.000000 0.000000 -0.000057 0.000362 8 C 0.000000 0.000000 0.000000 0.000000 -0.000036 0.002169 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000042 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000012 11 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000014 12 H 0.000000 0.000000 0.000000 0.000066 0.000388 -0.000135 13 C 0.000000 0.000000 0.000001 0.000424 0.350963 -0.006831 14 N 0.000000 0.000000 -0.000106 -0.000995 -0.068503 0.000075 15 C -0.000005 0.000002 0.003178 -0.036397 -0.009735 0.000001 16 C 0.000191 -0.000144 -0.035864 0.357116 0.000983 0.000000 17 C -0.003013 0.003131 0.364471 -0.037476 -0.000009 0.000000 18 C -0.031877 -0.032619 -0.043783 0.003602 -0.000017 0.000000 19 C 0.002724 -0.002758 0.005324 0.000197 -0.000711 0.000000 20 C -0.000132 0.000215 0.000473 0.006636 0.012098 -0.000004 21 H 0.000003 -0.000005 0.000018 -0.000147 0.004920 0.000004 22 H 0.000037 0.004460 -0.000170 0.000018 0.000027 0.000000 23 C 0.375432 0.375509 -0.007095 -0.000146 0.000000 0.000000 24 H -0.028526 -0.027811 0.000529 0.000000 0.000000 0.000000 25 H 0.534688 -0.025169 0.003785 -0.000002 0.000000 0.000000 26 H -0.025169 0.535522 0.000030 0.000002 0.000000 0.000000 27 H 0.003785 0.000030 0.558725 -0.004688 0.000000 0.000000 28 H -0.000002 0.000002 -0.004688 0.542147 0.000128 0.000000 29 H 0.000000 0.000000 0.000000 0.000128 0.634751 0.007543 30 H 0.000000 0.000000 0.000000 0.000000 0.007543 0.543782 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000028 32 H 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000932 33 H 0.000000 0.000000 0.000000 0.000000 -0.000006 0.000965 31 32 33 1 C 0.391697 0.376284 0.376354 2 O -0.032177 -0.037173 -0.037156 3 C 0.003084 -0.004043 -0.004005 4 C 0.000179 0.004295 0.004339 5 C 0.000005 -0.000136 -0.000147 6 C 0.000000 -0.000006 -0.000005 7 C 0.000005 -0.000007 -0.000008 8 C 0.000028 -0.000198 -0.000188 9 O 0.000007 -0.000017 -0.000017 10 H -0.000112 0.000083 0.000081 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 C 0.000000 0.000003 0.000001 14 N 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 28 H 0.000000 0.000000 0.000000 29 H 0.000000 -0.000005 -0.000006 30 H -0.000028 0.000932 0.000965 31 H 0.500532 -0.027890 -0.027720 32 H -0.027890 0.562626 -0.045103 33 H -0.027720 -0.045103 0.561447 Mulliken charges: 1 1 C -0.239894 2 O -0.579308 3 C 0.324015 4 C -0.259824 5 C 0.062426 6 C -0.185456 7 C -0.195617 8 C 0.308832 9 O -0.672424 10 H 0.450883 11 H 0.180897 12 H 0.195830 13 C 0.051646 14 N -0.479427 15 C 0.225847 16 C -0.165926 17 C -0.208909 18 C 0.120466 19 C -0.213306 20 C -0.174237 21 H 0.158778 22 H 0.153287 23 C -0.545208 24 H 0.182781 25 H 0.171864 26 H 0.169634 27 H 0.155173 28 H 0.169580 29 H 0.138492 30 H 0.165193 31 H 0.192389 32 H 0.170355 33 H 0.171168 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.294018 2 O -0.579308 3 C 0.324015 4 C -0.094631 5 C 0.062426 6 C 0.010373 7 C -0.014721 8 C 0.308832 9 O -0.221540 13 C 0.190138 14 N -0.479427 15 C 0.225847 16 C 0.003654 17 C -0.053736 18 C 0.120466 19 C -0.060018 20 C -0.015459 23 C -0.020929 Electronic spatial extent (au): = 7917.5755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5955 Y= 3.7702 Z= 0.5096 Tot= 3.8508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.7429 YY= -95.4228 ZZ= -107.3654 XY= 10.7449 XZ= 0.8550 YZ= -1.6903 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4341 YY= 2.7543 ZZ= -9.1884 XY= 10.7449 XZ= 0.8550 YZ= -1.6903 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.3348 YYY= 18.0209 ZZZ= 1.9850 XYY= 32.0069 XXY= 65.9165 XXZ= 16.0176 XZZ= 10.4352 YZZ= 3.6502 YYZ= 1.9298 XYZ= 16.8826 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8499.1389 YYYY= -986.5483 ZZZZ= -224.3586 XXXY= 309.7565 XXXZ= 11.1267 YYYX= 82.1976 YYYZ= 5.1624 ZZZX= 2.1832 ZZZY= -1.7461 XXYY= -1620.4654 XXZZ= -1600.9946 YYZZ= -214.1070 XXYZ= -35.1264 YYXZ= 9.8314 ZZXY= 15.2845 N-N= 1.163488620741D+03 E-N=-4.152855515555D+03 KE= 7.788535873414D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.688590 29.104703 2 O -19.667765 29.105375 3 O -14.753549 22.028131 4 O -10.615014 15.926394 5 O -10.614299 15.940340 6 O -10.613896 15.934014 7 O -10.593556 15.929581 8 O -10.573133 15.931381 9 O -10.561594 15.928831 10 O -10.554674 15.929852 11 O -10.550955 15.929156 12 O -10.548812 15.922951 13 O -10.548018 15.936787 14 O -10.544831 15.925093 15 O -10.543673 15.934607 16 O -10.542381 15.927502 17 O -10.540178 15.931883 18 O -10.538847 15.931962 19 O -1.212970 2.431017 20 O -1.176823 2.600287 21 O -1.039937 1.862125 22 O -0.962580 1.534545 23 O -0.945490 1.536216 24 O -0.872380 1.625820 25 O -0.856577 1.638885 26 O -0.845566 1.616646 27 O -0.834724 1.567504 28 O -0.803089 1.599251 29 O -0.771768 1.609330 30 O -0.724990 1.663038 31 O -0.697804 1.486199 32 O -0.689062 1.432722 33 O -0.666570 1.601123 34 O -0.638799 1.455387 35 O -0.637151 1.637221 36 O -0.601378 1.396295 37 O -0.571559 1.502315 38 O -0.566163 1.477734 39 O -0.564625 1.329595 40 O -0.540338 1.411193 41 O -0.528101 1.316157 42 O -0.521153 1.408048 43 O -0.517464 1.372162 44 O -0.498741 1.544884 45 O -0.493157 1.375774 46 O -0.489607 1.344954 47 O -0.482276 1.042193 48 O -0.478069 1.235126 49 O -0.464091 1.674164 50 O -0.454581 1.378905 51 O -0.452249 1.376669 52 O -0.436346 1.438338 53 O -0.425252 1.606737 54 O -0.417298 1.756852 55 O -0.411690 1.485469 56 O -0.406059 1.535344 57 O -0.404243 1.522576 58 O -0.391981 1.408215 59 O -0.368098 1.388723 60 O -0.329741 1.625226 61 O -0.299525 1.289330 62 O -0.297520 1.119965 63 O -0.276886 1.459673 64 O -0.247404 1.508318 65 V -0.013111 1.479989 66 V 0.040232 1.286065 67 V 0.040813 1.416517 68 V 0.057229 1.471243 69 V 0.110256 1.587517 70 V 0.118770 1.637320 71 V 0.133049 0.969345 72 V 0.147070 0.977048 73 V 0.162119 1.020229 74 V 0.170754 1.133723 75 V 0.174004 1.021635 76 V 0.187531 0.963006 77 V 0.195477 1.081763 78 V 0.199819 1.481181 79 V 0.202777 1.220195 80 V 0.204582 1.038788 81 V 0.219710 1.121018 82 V 0.225951 1.127740 83 V 0.229643 1.226574 84 V 0.238248 1.603219 85 V 0.240977 1.383997 86 V 0.254210 1.212316 87 V 0.258845 1.341855 88 V 0.270507 2.070377 89 V 0.279754 1.630664 90 V 0.295018 1.841864 91 V 0.313988 1.968067 92 V 0.337060 1.819972 93 V 0.352673 1.796767 94 V 0.372261 1.544761 95 V 0.377435 1.651093 96 V 0.392810 1.863777 97 V 0.402816 1.767331 98 V 0.404848 1.980660 99 V 0.415616 2.054812 100 V 0.447351 2.227065 101 V 0.495170 2.116681 102 V 0.535263 1.981007 103 V 0.550079 1.997306 104 V 0.553242 2.140776 105 V 0.556421 2.211779 106 V 0.563426 1.884767 107 V 0.567668 2.180114 108 V 0.572424 2.159381 109 V 0.577792 1.939468 110 V 0.581537 1.797578 111 V 0.590839 1.810763 112 V 0.602985 1.811988 113 V 0.612003 2.118724 114 V 0.621433 2.273673 115 V 0.625967 2.041474 116 V 0.630008 1.942539 117 V 0.639993 2.265943 118 V 0.651408 2.227645 119 V 0.653994 2.185170 120 V 0.658141 2.077096 121 V 0.662650 2.101691 122 V 0.672009 2.278763 123 V 0.678016 2.216381 124 V 0.683214 2.164904 125 V 0.690740 2.768556 126 V 0.696113 2.170362 127 V 0.706492 2.314973 128 V 0.714354 2.400180 129 V 0.724099 2.350173 130 V 0.737068 2.295924 131 V 0.765123 2.290034 132 V 0.770626 2.298618 133 V 0.779758 2.805096 134 V 0.789234 2.174428 135 V 0.794271 2.442155 136 V 0.808465 2.317755 137 V 0.812325 2.690990 138 V 0.839496 2.311943 139 V 0.847518 2.453936 140 V 0.871037 2.621090 141 V 0.879305 2.685784 142 V 0.881457 2.856070 143 V 0.897477 2.776924 144 V 0.907288 2.708133 145 V 0.913392 2.676488 146 V 0.915341 2.802379 147 V 0.924493 2.702462 148 V 0.929477 2.587962 149 V 0.935228 2.592683 150 V 0.942992 2.536080 151 V 0.953934 2.513051 152 V 0.962888 2.774091 153 V 0.972134 2.624794 154 V 0.974280 2.555602 155 V 0.980333 2.538686 156 V 0.992735 2.690301 157 V 1.002601 2.729818 158 V 1.019627 2.622645 159 V 1.022644 2.949436 160 V 1.030671 2.788085 161 V 1.037496 2.830692 162 V 1.051072 2.623303 163 V 1.058988 2.525184 164 V 1.059628 2.605178 165 V 1.079046 2.529173 166 V 1.105091 2.501585 167 V 1.126129 2.941439 168 V 1.130923 3.086610 169 V 1.138204 2.583729 170 V 1.148487 2.488441 171 V 1.166393 2.410905 172 V 1.190314 2.437547 173 V 1.201070 2.593015 174 V 1.230534 2.417152 175 V 1.241269 2.445440 176 V 1.265447 2.476259 177 V 1.269041 2.658273 178 V 1.277432 2.763083 179 V 1.291068 2.457837 180 V 1.309644 2.597101 181 V 1.343843 2.513822 182 V 1.365637 2.741348 183 V 1.380299 2.497913 184 V 1.390941 2.779711 185 V 1.402636 2.657053 186 V 1.410232 2.538414 187 V 1.433089 2.691390 188 V 1.453787 2.580493 189 V 1.454689 2.555862 190 V 1.479443 2.597368 191 V 1.486782 2.736728 192 V 1.495552 2.607250 193 V 1.514218 2.660752 194 V 1.523267 2.675679 195 V 1.537747 2.669234 196 V 1.547645 2.794619 197 V 1.554153 2.680129 198 V 1.556870 2.905850 199 V 1.573662 2.713494 200 V 1.583010 2.813604 201 V 1.668620 2.814330 202 V 1.700245 2.943153 203 V 1.735144 2.895181 204 V 1.767274 3.006174 205 V 1.782727 2.816770 206 V 1.802166 3.157723 207 V 1.836305 3.137604 208 V 1.837148 3.096374 209 V 1.851730 3.209170 210 V 1.869923 3.192060 211 V 1.877721 3.253600 212 V 1.891391 3.264986 213 V 1.905583 3.072407 214 V 1.913701 3.167487 215 V 1.928624 3.538414 216 V 1.934853 3.099640 217 V 1.952173 3.096982 218 V 1.960998 3.133544 219 V 1.975249 3.242213 220 V 1.983242 3.287306 221 V 1.999013 3.452632 222 V 2.023120 3.285212 223 V 2.028879 3.567211 224 V 2.047998 3.512181 225 V 2.062644 3.356786 226 V 2.067941 3.452731 227 V 2.105130 3.381467 228 V 2.112500 3.618262 229 V 2.117819 3.641633 230 V 2.144461 3.705499 231 V 2.154701 3.480333 232 V 2.161953 3.695534 233 V 2.169189 3.522356 234 V 2.178427 3.433777 235 V 2.199863 3.469851 236 V 2.238672 3.608699 237 V 2.260614 3.574308 238 V 2.266648 3.501354 239 V 2.275700 3.681085 240 V 2.289380 3.595449 241 V 2.298773 3.585095 242 V 2.322450 3.682606 243 V 2.330290 3.583523 244 V 2.343936 3.696865 245 V 2.352604 3.591788 246 V 2.354671 3.604283 247 V 2.359017 3.830225 248 V 2.383116 3.874156 249 V 2.401202 3.858748 250 V 2.416080 3.802539 251 V 2.440888 3.778161 252 V 2.479902 3.757357 253 V 2.481928 3.830785 254 V 2.497088 3.864820 255 V 2.530023 3.992850 256 V 2.544464 3.956864 257 V 2.600794 4.263793 258 V 2.627244 4.169796 259 V 2.628465 3.931056 260 V 2.641624 4.022495 261 V 2.672113 4.230345 262 V 2.683643 4.156984 263 V 2.697315 4.295816 264 V 2.711779 4.158470 265 V 2.717777 4.470732 266 V 2.744997 4.506491 267 V 2.779913 4.524054 268 V 2.793450 4.563498 269 V 2.823737 4.591401 270 V 2.844344 4.568369 271 V 2.871072 4.594364 272 V 2.886760 4.693075 273 V 2.936086 4.599318 274 V 2.941191 4.662476 275 V 2.974028 4.789845 276 V 3.013610 4.837016 277 V 3.065679 4.885637 278 V 3.136637 4.954903 279 V 3.221214 5.067781 280 V 3.295906 5.174336 281 V 3.447309 5.275847 282 V 3.469845 5.333863 283 V 3.966616 10.619177 284 V 4.095414 10.188730 285 V 4.123974 10.289604 286 V 4.128965 10.208711 287 V 4.147704 10.329748 288 V 4.156057 10.239711 289 V 4.165432 10.274548 290 V 4.210862 10.461318 291 V 4.238728 10.256985 292 V 4.278523 10.273033 293 V 4.302640 10.262497 294 V 4.367528 10.301478 295 V 4.373256 10.261789 296 V 4.438071 10.478753 297 V 4.490038 10.290337 298 V 4.609446 10.673760 299 V 4.765068 10.478972 300 V 4.982044 11.538807 Total kinetic energy from orbitals= 7.788535873414D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/200924/Gau-10792.EIn" output file "/scratch/webmo-13362/200924/Gau-10792.EOu" message file "/scratch/webmo-13362/200924/Gau-10792.EMs" fchk file "/scratch/webmo-13362/200924/Gau-10792.EFC" mat. el file "/scratch/webmo-13362/200924/Gau-10792.EUF" Writing Wrt12E file "/scratch/webmo-13362/200924/Gau-10792.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 45150 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: 2-Methoxy-4-((E)-[(4-methylphenyl)imino]methyl)phenol NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.61386 2 C 1 s Val( 2s) 1.10010 -0.24928 3 C 1 s Ryd( 3s) 0.00149 1.17299 4 C 1 s Ryd( 4s) 0.00003 4.24726 5 C 1 px Val( 2p) 1.22434 -0.12741 6 C 1 px Ryd( 3p) 0.00330 0.75186 7 C 1 py Val( 2p) 0.76073 -0.05501 8 C 1 py Ryd( 3p) 0.00300 0.63396 9 C 1 pz Val( 2p) 1.22079 -0.12556 10 C 1 pz Ryd( 3p) 0.00039 0.62569 11 C 1 dxy Ryd( 3d) 0.00134 2.13061 12 C 1 dxz Ryd( 3d) 0.00140 2.10559 13 C 1 dyz Ryd( 3d) 0.00131 1.94441 14 C 1 dx2y2 Ryd( 3d) 0.00136 2.13256 15 C 1 dz2 Ryd( 3d) 0.00122 2.11477 16 O 2 s Cor( 1s) 2.00000 -19.68856 17 O 2 s Val( 2s) 1.58426 -0.79835 18 O 2 s Ryd( 3s) 0.00087 2.33301 19 O 2 s Ryd( 4s) 0.00004 3.61607 20 O 2 px Val( 2p) 1.69437 -0.39205 21 O 2 px Ryd( 3p) 0.00243 1.31939 22 O 2 py Val( 2p) 1.41144 -0.33488 23 O 2 py Ryd( 3p) 0.00088 1.55100 24 O 2 pz Val( 2p) 1.86278 -0.39859 25 O 2 pz Ryd( 3p) 0.00283 1.13206 26 O 2 dxy Ryd( 3d) 0.00218 2.50440 27 O 2 dxz Ryd( 3d) 0.00193 1.94284 28 O 2 dyz Ryd( 3d) 0.00033 2.02100 29 O 2 dx2y2 Ryd( 3d) 0.00175 2.35456 30 O 2 dz2 Ryd( 3d) 0.00146 2.20942 31 C 3 s Cor( 1s) 2.00000 -10.61469 32 C 3 s Val( 2s) 0.83105 -0.08049 33 C 3 s Ryd( 3s) 0.00113 1.20538 34 C 3 s Ryd( 4s) 0.00016 4.06992 35 C 3 px Val( 2p) 0.92306 0.00588 36 C 3 px Ryd( 3p) 0.00705 1.04438 37 C 3 py Val( 2p) 0.93206 -0.02359 38 C 3 py Ryd( 3p) 0.00388 1.07127 39 C 3 pz Val( 2p) 1.04306 -0.12865 40 C 3 pz Ryd( 3p) 0.00085 0.70631 41 C 3 dxy Ryd( 3d) 0.00131 2.49117 42 C 3 dxz Ryd( 3d) 0.00141 2.02336 43 C 3 dyz Ryd( 3d) 0.00108 1.99641 44 C 3 dx2y2 Ryd( 3d) 0.00114 2.54379 45 C 3 dz2 Ryd( 3d) 0.00062 2.38216 46 C 4 s Cor( 1s) 2.00000 -10.56155 47 C 4 s Val( 2s) 0.94589 -0.09725 48 C 4 s Ryd( 3s) 0.00052 1.47757 49 C 4 s Ryd( 4s) 0.00006 3.91053 50 C 4 px Val( 2p) 1.07953 -0.02624 51 C 4 px Ryd( 3p) 0.00309 0.93871 52 C 4 py Val( 2p) 1.19508 -0.06758 53 C 4 py Ryd( 3p) 0.00348 1.17239 54 C 4 pz Val( 2p) 1.05525 -0.12369 55 C 4 pz Ryd( 3p) 0.00080 0.68846 56 C 4 dxy Ryd( 3d) 0.00059 2.44647 57 C 4 dxz Ryd( 3d) 0.00068 1.97686 58 C 4 dyz Ryd( 3d) 0.00038 1.88667 59 C 4 dx2y2 Ryd( 3d) 0.00087 2.43918 60 C 4 dz2 Ryd( 3d) 0.00073 2.30624 61 C 5 s Cor( 1s) 2.00000 -10.55464 62 C 5 s Val( 2s) 0.88378 -0.06010 63 C 5 s Ryd( 3s) 0.00060 1.10020 64 C 5 s Ryd( 4s) 0.00008 4.29547 65 C 5 px Val( 2p) 1.07292 -0.02175 66 C 5 px Ryd( 3p) 0.00508 1.27573 67 C 5 py Val( 2p) 1.09753 -0.01801 68 C 5 py Ryd( 3p) 0.00559 1.16089 69 C 5 pz Val( 2p) 1.06175 -0.10481 70 C 5 pz Ryd( 3p) 0.00115 0.76077 71 C 5 dxy Ryd( 3d) 0.00060 2.53935 72 C 5 dxz Ryd( 3d) 0.00042 1.96412 73 C 5 dyz Ryd( 3d) 0.00057 2.02033 74 C 5 dx2y2 Ryd( 3d) 0.00059 2.51679 75 C 5 dz2 Ryd( 3d) 0.00051 2.34050 76 C 6 s Cor( 1s) 2.00000 -10.54832 77 C 6 s Val( 2s) 0.95360 -0.08530 78 C 6 s Ryd( 3s) 0.00053 1.43349 79 C 6 s Ryd( 4s) 0.00004 3.95781 80 C 6 px Val( 2p) 1.12768 -0.01989 81 C 6 px Ryd( 3p) 0.00458 1.05083 82 C 6 py Val( 2p) 1.13308 -0.02299 83 C 6 py Ryd( 3p) 0.00453 0.97274 84 C 6 pz Val( 2p) 0.97342 -0.09750 85 C 6 pz Ryd( 3p) 0.00061 0.69495 86 C 6 dxy Ryd( 3d) 0.00085 2.41868 87 C 6 dxz Ryd( 3d) 0.00056 1.93522 88 C 6 dyz Ryd( 3d) 0.00045 1.95667 89 C 6 dx2y2 Ryd( 3d) 0.00070 2.44583 90 C 6 dz2 Ryd( 3d) 0.00065 2.29439 91 C 7 s Cor( 1s) 2.00000 -10.54847 92 C 7 s Val( 2s) 0.96389 -0.10086 93 C 7 s Ryd( 3s) 0.00072 1.33487 94 C 7 s Ryd( 4s) 0.00006 4.03471 95 C 7 px Val( 2p) 1.07669 -0.00849 96 C 7 px Ryd( 3p) 0.00487 0.84176 97 C 7 py Val( 2p) 1.18832 -0.05490 98 C 7 py Ryd( 3p) 0.00442 1.13751 99 C 7 pz Val( 2p) 1.04391 -0.10905 100 C 7 pz Ryd( 3p) 0.00083 0.69010 101 C 7 dxy Ryd( 3d) 0.00089 2.41645 102 C 7 dxz Ryd( 3d) 0.00052 1.98719 103 C 7 dyz Ryd( 3d) 0.00053 1.89568 104 C 7 dx2y2 Ryd( 3d) 0.00059 2.41531 105 C 7 dz2 Ryd( 3d) 0.00072 2.29771 106 C 8 s Cor( 1s) 2.00000 -10.61455 107 C 8 s Val( 2s) 0.83570 -0.08123 108 C 8 s Ryd( 3s) 0.00125 1.28331 109 C 8 s Ryd( 4s) 0.00013 3.97622 110 C 8 px Val( 2p) 0.79139 0.01150 111 C 8 px Ryd( 3p) 0.00668 0.97457 112 C 8 py Val( 2p) 1.05468 -0.02042 113 C 8 py Ryd( 3p) 0.00580 1.01022 114 C 8 pz Val( 2p) 0.97764 -0.11571 115 C 8 pz Ryd( 3p) 0.00069 0.70631 116 C 8 dxy Ryd( 3d) 0.00139 2.50521 117 C 8 dxz Ryd( 3d) 0.00227 2.02557 118 C 8 dyz Ryd( 3d) 0.00060 2.00043 119 C 8 dx2y2 Ryd( 3d) 0.00126 2.48259 120 C 8 dz2 Ryd( 3d) 0.00054 2.36373 121 O 9 s Cor( 1s) 2.00000 -19.66773 122 O 9 s Val( 2s) 1.65294 -0.81460 123 O 9 s Ryd( 3s) 0.00022 2.48014 124 O 9 s Ryd( 4s) 0.00004 3.42914 125 O 9 px Val( 2p) 1.45432 -0.32828 126 O 9 px Ryd( 3p) 0.00162 1.25142 127 O 9 py Val( 2p) 1.71585 -0.37846 128 O 9 py Ryd( 3p) 0.00140 1.34272 129 O 9 pz Val( 2p) 1.86402 -0.38374 130 O 9 pz Ryd( 3p) 0.00190 1.05370 131 O 9 dxy Ryd( 3d) 0.00238 2.32490 132 O 9 dxz Ryd( 3d) 0.00097 1.99031 133 O 9 dyz Ryd( 3d) 0.00212 1.83740 134 O 9 dx2y2 Ryd( 3d) 0.00309 2.42599 135 O 9 dz2 Ryd( 3d) 0.00202 2.20493 136 H 10 s Val( 1s) 0.48426 0.19685 137 H 10 s Ryd( 2s) 0.00188 0.71647 138 H 11 s Val( 1s) 0.73886 0.14211 139 H 11 s Ryd( 2s) 0.00091 0.63631 140 H 12 s Val( 1s) 0.73118 0.15878 141 H 12 s Ryd( 2s) 0.00118 0.67280 142 C 13 s Cor( 1s) 2.00000 -10.59353 143 C 13 s Val( 2s) 0.92775 -0.10465 144 C 13 s Ryd( 3s) 0.00498 1.09493 145 C 13 s Ryd( 4s) 0.00010 3.94717 146 C 13 px Val( 2p) 0.96590 0.01552 147 C 13 px Ryd( 3p) 0.00256 0.87484 148 C 13 py Val( 2p) 1.09069 -0.03039 149 C 13 py Ryd( 3p) 0.00688 1.03149 150 C 13 pz Val( 2p) 0.87819 -0.10960 151 C 13 pz Ryd( 3p) 0.00106 0.66946 152 C 13 dxy Ryd( 3d) 0.00096 2.47490 153 C 13 dxz Ryd( 3d) 0.00113 2.01994 154 C 13 dyz Ryd( 3d) 0.00069 1.94721 155 C 13 dx2y2 Ryd( 3d) 0.00204 2.50981 156 C 13 dz2 Ryd( 3d) 0.00054 2.28149 157 N 14 s Cor( 1s) 2.00000 -14.75352 158 N 14 s Val( 2s) 1.35486 -0.40923 159 N 14 s Ryd( 3s) 0.00141 1.89476 160 N 14 s Ryd( 4s) 0.00002 3.83593 161 N 14 px Val( 2p) 1.23035 -0.13456 162 N 14 px Ryd( 3p) 0.00301 1.28678 163 N 14 py Val( 2p) 1.66686 -0.24567 164 N 14 py Ryd( 3p) 0.00550 1.00216 165 N 14 pz Val( 2p) 1.18077 -0.18248 166 N 14 pz Ryd( 3p) 0.00181 0.91546 167 N 14 dxy Ryd( 3d) 0.00258 2.57257 168 N 14 dxz Ryd( 3d) 0.00043 2.04815 169 N 14 dyz Ryd( 3d) 0.00291 1.96241 170 N 14 dx2y2 Ryd( 3d) 0.00218 2.32766 171 N 14 dz2 Ryd( 3d) 0.00171 2.22805 172 C 15 s Cor( 1s) 2.00000 -10.57309 173 C 15 s Val( 2s) 0.84837 -0.04930 174 C 15 s Ryd( 3s) 0.00118 1.13318 175 C 15 s Ryd( 4s) 0.00011 4.20049 176 C 15 px Val( 2p) 0.92433 0.01787 177 C 15 px Ryd( 3p) 0.00635 1.14307 178 C 15 py Val( 2p) 1.04649 -0.02892 179 C 15 py Ryd( 3p) 0.00589 0.96435 180 C 15 pz Val( 2p) 1.03694 -0.07108 181 C 15 pz Ryd( 3p) 0.00165 0.81694 182 C 15 dxy Ryd( 3d) 0.00122 2.42912 183 C 15 dxz Ryd( 3d) 0.00099 2.21324 184 C 15 dyz Ryd( 3d) 0.00053 2.34086 185 C 15 dx2y2 Ryd( 3d) 0.00087 2.39093 186 C 15 dz2 Ryd( 3d) 0.00059 2.15636 187 C 16 s Cor( 1s) 2.00000 -10.54022 188 C 16 s Val( 2s) 0.95897 -0.08573 189 C 16 s Ryd( 3s) 0.00071 1.31464 190 C 16 s Ryd( 4s) 0.00005 4.07369 191 C 16 px Val( 2p) 1.06939 0.00119 192 C 16 px Ryd( 3p) 0.00462 0.83758 193 C 16 py Val( 2p) 1.14024 -0.05880 194 C 16 py Ryd( 3p) 0.00370 1.02637 195 C 16 pz Val( 2p) 1.04804 -0.07599 196 C 16 pz Ryd( 3p) 0.00215 0.80317 197 C 16 dxy Ryd( 3d) 0.00075 2.29684 198 C 16 dxz Ryd( 3d) 0.00059 2.15160 199 C 16 dyz Ryd( 3d) 0.00072 2.19583 200 C 16 dx2y2 Ryd( 3d) 0.00060 2.32465 201 C 16 dz2 Ryd( 3d) 0.00047 2.08190 202 C 17 s Cor( 1s) 2.00000 -10.54229 203 C 17 s Val( 2s) 0.95280 -0.08312 204 C 17 s Ryd( 3s) 0.00051 1.40375 205 C 17 s Ryd( 4s) 0.00005 3.97135 206 C 17 px Val( 2p) 1.11936 -0.01889 207 C 17 px Ryd( 3p) 0.00399 0.96320 208 C 17 py Val( 2p) 1.08734 -0.04039 209 C 17 py Ryd( 3p) 0.00322 0.88140 210 C 17 pz Val( 2p) 1.06070 -0.07926 211 C 17 pz Ryd( 3p) 0.00180 0.82034 212 C 17 dxy Ryd( 3d) 0.00074 2.30220 213 C 17 dxz Ryd( 3d) 0.00068 2.09344 214 C 17 dyz Ryd( 3d) 0.00070 2.25320 215 C 17 dx2y2 Ryd( 3d) 0.00063 2.31584 216 C 17 dz2 Ryd( 3d) 0.00046 2.06120 217 C 18 s Cor( 1s) 2.00000 -10.55089 218 C 18 s Val( 2s) 0.88609 -0.06399 219 C 18 s Ryd( 3s) 0.00028 1.07115 220 C 18 s Ryd( 4s) 0.00006 4.32571 221 C 18 px Val( 2p) 1.06263 -0.01305 222 C 18 px Ryd( 3p) 0.00408 1.21612 223 C 18 py Val( 2p) 1.05966 -0.02932 224 C 18 py Ryd( 3p) 0.00306 0.91200 225 C 18 pz Val( 2p) 1.02522 -0.06228 226 C 18 pz Ryd( 3p) 0.00238 0.81612 227 C 18 dxy Ryd( 3d) 0.00063 2.32140 228 C 18 dxz Ryd( 3d) 0.00059 2.15935 229 C 18 dyz Ryd( 3d) 0.00052 2.32421 230 C 18 dx2y2 Ryd( 3d) 0.00059 2.32341 231 C 18 dz2 Ryd( 3d) 0.00052 2.10469 232 C 19 s Cor( 1s) 2.00000 -10.54381 233 C 19 s Val( 2s) 0.95098 -0.08375 234 C 19 s Ryd( 3s) 0.00061 1.36435 235 C 19 s Ryd( 4s) 0.00005 4.00449 236 C 19 px Val( 2p) 1.07333 -0.00264 237 C 19 px Ryd( 3p) 0.00359 0.82280 238 C 19 py Val( 2p) 1.13879 -0.06323 239 C 19 py Ryd( 3p) 0.00368 1.01607 240 C 19 pz Val( 2p) 1.05546 -0.07699 241 C 19 pz Ryd( 3p) 0.00206 0.81488 242 C 19 dxy Ryd( 3d) 0.00069 2.27417 243 C 19 dxz Ryd( 3d) 0.00060 2.15797 244 C 19 dyz Ryd( 3d) 0.00076 2.20967 245 C 19 dx2y2 Ryd( 3d) 0.00067 2.31315 246 C 19 dz2 Ryd( 3d) 0.00047 2.06379 247 C 20 s Cor( 1s) 2.00000 -10.54466 248 C 20 s Val( 2s) 0.95775 -0.09009 249 C 20 s Ryd( 3s) 0.00081 1.20665 250 C 20 s Ryd( 4s) 0.00007 4.17938 251 C 20 px Val( 2p) 1.12644 -0.02585 252 C 20 px Ryd( 3p) 0.00366 0.98760 253 C 20 py Val( 2p) 1.07700 -0.04684 254 C 20 py Ryd( 3p) 0.00319 0.85916 255 C 20 pz Val( 2p) 1.08785 -0.08307 256 C 20 pz Ryd( 3p) 0.00186 0.85053 257 C 20 dxy Ryd( 3d) 0.00067 2.29058 258 C 20 dxz Ryd( 3d) 0.00069 2.10282 259 C 20 dyz Ryd( 3d) 0.00073 2.27185 260 C 20 dx2y2 Ryd( 3d) 0.00062 2.32231 261 C 20 dz2 Ryd( 3d) 0.00046 2.05791 262 H 21 s Val( 1s) 0.75590 0.12976 263 H 21 s Ryd( 2s) 0.00102 0.65878 264 H 22 s Val( 1s) 0.75907 0.13160 265 H 22 s Ryd( 2s) 0.00090 0.63791 266 C 23 s Cor( 1s) 2.00000 -10.53880 267 C 23 s Val( 2s) 1.09643 -0.19481 268 C 23 s Ryd( 3s) 0.00022 1.41068 269 C 23 s Ryd( 4s) 0.00001 4.20153 270 C 23 px Val( 2p) 1.09894 -0.06083 271 C 23 px Ryd( 3p) 0.00090 0.57936 272 C 23 py Val( 2p) 1.24647 -0.09725 273 C 23 py Ryd( 3p) 0.00197 0.70577 274 C 23 pz Val( 2p) 1.25573 -0.09971 275 C 23 pz Ryd( 3p) 0.00113 0.69809 276 C 23 dxy Ryd( 3d) 0.00040 2.06327 277 C 23 dxz Ryd( 3d) 0.00089 2.11303 278 C 23 dyz Ryd( 3d) 0.00066 1.99627 279 C 23 dx2y2 Ryd( 3d) 0.00100 2.26205 280 C 23 dz2 Ryd( 3d) 0.00089 2.15479 281 H 24 s Val( 1s) 0.74817 0.12293 282 H 24 s Ryd( 2s) 0.00081 0.71140 283 H 25 s Val( 1s) 0.75405 0.12192 284 H 25 s Ryd( 2s) 0.00071 0.71775 285 H 26 s Val( 1s) 0.75574 0.12138 286 H 26 s Ryd( 2s) 0.00070 0.71865 287 H 27 s Val( 1s) 0.75816 0.13426 288 H 27 s Ryd( 2s) 0.00086 0.63853 289 H 28 s Val( 1s) 0.74581 0.14648 290 H 28 s Ryd( 2s) 0.00113 0.63580 291 H 29 s Val( 1s) 0.81037 0.07907 292 H 29 s Ryd( 2s) 0.00310 0.70621 293 H 30 s Val( 1s) 0.75400 0.10829 294 H 30 s Ryd( 2s) 0.00101 0.69230 295 H 31 s Val( 1s) 0.76350 0.10256 296 H 31 s Ryd( 2s) 0.00035 0.63872 297 H 32 s Val( 1s) 0.78786 0.07622 298 H 32 s Ryd( 2s) 0.00143 0.69994 299 H 33 s Val( 1s) 0.78739 0.07659 300 H 33 s Ryd( 2s) 0.00143 0.70052 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.32080 1.99999 4.30595 0.01486 6.32080 O 2 -0.56753 2.00000 6.55285 0.01469 8.56753 C 3 0.25215 2.00000 3.72923 0.01862 5.74785 C 4 -0.28696 2.00000 4.27576 0.01121 6.28696 C 5 -0.13117 2.00000 4.11599 0.01518 6.13117 C 6 -0.20127 2.00000 4.18777 0.01350 6.20127 C 7 -0.28695 2.00000 4.27280 0.01415 6.28695 C 8 0.31999 2.00000 3.65941 0.02060 5.68001 O 9 -0.70290 2.00000 6.68714 0.01576 8.70290 H 10 0.51387 0.00000 0.48426 0.00188 0.48613 H 11 0.26023 0.00000 0.73886 0.00091 0.73977 H 12 0.26764 0.00000 0.73118 0.00118 0.73236 C 13 0.11655 2.00000 3.86252 0.02093 5.88345 N 14 -0.45440 2.00000 5.43284 0.02156 7.45440 C 15 0.12450 2.00000 3.85614 0.01937 5.87550 C 16 -0.23102 2.00000 4.21664 0.01439 6.23102 C 17 -0.23297 2.00000 4.22020 0.01277 6.23297 C 18 -0.04632 2.00000 4.03360 0.01272 6.04632 C 19 -0.23173 2.00000 4.21856 0.01318 6.23173 C 20 -0.26179 2.00000 4.24904 0.01275 6.26179 H 21 0.24308 0.00000 0.75590 0.00102 0.75692 H 22 0.24003 0.00000 0.75907 0.00090 0.75997 C 23 -0.70564 2.00000 4.69757 0.00807 6.70564 H 24 0.25102 0.00000 0.74817 0.00081 0.74898 H 25 0.24524 0.00000 0.75405 0.00071 0.75476 H 26 0.24356 0.00000 0.75574 0.00070 0.75644 H 27 0.24099 0.00000 0.75816 0.00086 0.75901 H 28 0.25305 0.00000 0.74581 0.00113 0.74695 H 29 0.18653 0.00000 0.81037 0.00310 0.81347 H 30 0.24499 0.00000 0.75400 0.00101 0.75501 H 31 0.23615 0.00000 0.76350 0.00035 0.76385 H 32 0.21071 0.00000 0.78786 0.00143 0.78929 H 33 0.21119 0.00000 0.78739 0.00143 0.78881 ==================================================================== * Total * 0.00000 35.99994 91.70835 0.29171 128.00000 Natural Population --------------------------------------------------------- Core 35.99994 ( 99.9998% of 36) Valence 91.70835 ( 99.6830% of 92) Natural Minimal Basis 127.70829 ( 99.7721% of 128) Natural Rydberg Basis 0.29171 ( 0.2279% of 128) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.21)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.58)2p( 4.97)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.83)2p( 2.90)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.95)2p( 3.33)3p( 0.01) C 5 [core]2s( 0.88)2p( 3.23)3p( 0.01) C 6 [core]2s( 0.95)2p( 3.23)3p( 0.01) C 7 [core]2s( 0.96)2p( 3.31)3p( 0.01) C 8 [core]2s( 0.84)2p( 2.82)3p( 0.01)3d( 0.01) O 9 [core]2s( 1.65)2p( 5.03)3d( 0.01) H 10 1s( 0.48) H 11 1s( 0.74) H 12 1s( 0.73) C 13 [core]2s( 0.93)2p( 2.93)3p( 0.01)3d( 0.01) N 14 [core]2s( 1.35)2p( 4.08)3p( 0.01)3d( 0.01) C 15 [core]2s( 0.85)2p( 3.01)3p( 0.01) C 16 [core]2s( 0.96)2p( 3.26)3p( 0.01) C 17 [core]2s( 0.95)2p( 3.27)3p( 0.01) C 18 [core]2s( 0.89)2p( 3.15)3p( 0.01) C 19 [core]2s( 0.95)2p( 3.27)3p( 0.01) C 20 [core]2s( 0.96)2p( 3.29)3p( 0.01) H 21 1s( 0.76) H 22 1s( 0.76) C 23 [core]2s( 1.10)2p( 3.60) H 24 1s( 0.75) H 25 1s( 0.75) H 26 1s( 0.76) H 27 1s( 0.76) H 28 1s( 0.75) H 29 1s( 0.81) H 30 1s( 0.75) H 31 1s( 0.76) H 32 1s( 0.79) H 33 1s( 0.79) 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 1.90 117.79296 10.20704 18 34 0 11 10 11 2 2 1.89 121.31685 6.68315 18 37 0 9 6 7 3 2 1.87 121.13213 6.86787 18 35 0 11 6 7 4 2 1.71 121.75658 6.24342 18 36 0 10 5 7 5 2 1.68 123.09799 4.90201 18 38 0 8 3 7 6 2 1.67 123.73503 4.26497 18 39 0 7 2 7 7 2 1.65 123.73503 4.26497 18 39 0 7 2 7 8 2 1.64 124.89989 3.10011 18 41 0 5 0 7 9 2 1.62 124.89989 3.10011 18 41 0 5 0 7 10 2 1.58 124.89989 3.10011 18 41 0 5 0 7 11 2 1.54 124.89989 3.10011 18 41 0 5 0 7 12 2 1.52 124.89989 3.10011 18 41 0 5 0 7 13 2 1.51 124.43008 3.56992 18 40 0 6 0 8 14 2 1.40 124.43008 3.56992 18 40 0 6 0 8 15 2 1.64 124.89989 3.10011 18 41 0 5 0 7 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 35.99994 (100.000% of 36) Valence Lewis 88.89995 ( 96.630% of 92) ================== ============================= Total Lewis 124.89989 ( 97.578% of 128) ----------------------------------------------------- Valence non-Lewis 2.90797 ( 2.272% of 128) Rydberg non-Lewis 0.19214 ( 0.150% of 128) ================== ============================= Total non-Lewis 3.10011 ( 2.422% of 128) ------------------------------------------------------- (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. (2.00000) CR ( 1) O 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) O 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) C 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1) N 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 1) C 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 13. (2.00000) 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 14. (2.00000) CR ( 1) C 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 1) C 18 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 16. (2.00000) CR ( 1) C 19 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) 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 18. (2.00000) CR ( 1) C 23 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 19. (1.95981) LP ( 1) O 2 s( 37.86%)p 1.64( 62.07%)d 0.00( 0.07%) 0.0000 0.6153 0.0047 -0.0012 0.7527 -0.0041 -0.2303 0.0050 -0.0313 0.0007 0.0117 0.0017 0.0008 -0.0217 0.0096 20. (1.87457) LP ( 2) O 2 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0007 0.0000 0.0000 0.0024 0.0001 0.1443 0.0000 -0.9890 -0.0003 -0.0045 0.0308 -0.0054 -0.0009 -0.0014 21. (1.97850) LP ( 1) O 9 s( 43.66%)p 1.29( 56.25%)d 0.00( 0.09%) 0.0000 0.6607 0.0039 -0.0005 0.3433 -0.0003 -0.6605 0.0050 -0.0916 0.0007 0.0224 0.0032 -0.0048 0.0164 0.0102 22. (1.87034) LP ( 2) O 9 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 0.0000 0.0010 0.0000 0.0000 0.0063 0.0000 0.1415 -0.0014 -0.9891 0.0096 -0.0027 0.0206 -0.0315 -0.0047 -0.0078 23. (1.89615) LP ( 1) N 14 s( 28.09%)p 2.56( 71.78%)d 0.00( 0.13%) 0.0000 0.5298 0.0151 0.0002 0.1427 -0.0091 -0.8330 0.0202 -0.0553 -0.0003 0.0095 0.0024 -0.0047 0.0306 0.0162 24. (1.99298) BD ( 1) C 1- O 2 ( 31.22%) 0.5587* C 1 s( 20.34%)p 3.91( 79.43%)d 0.01( 0.23%) 0.0000 0.4496 -0.0346 0.0012 0.1784 0.0402 -0.8621 -0.0415 -0.1259 -0.0060 -0.0159 -0.0023 0.0115 -0.0373 -0.0232 ( 68.78%) 0.8293* O 2 s( 29.42%)p 2.40( 70.45%)d 0.00( 0.13%) 0.0000 0.5423 -0.0076 0.0008 -0.1906 0.0214 0.8086 0.0063 0.1179 0.0010 -0.0252 -0.0037 0.0073 -0.0133 -0.0205 25. (1.99120) BD ( 1) C 1- H 31 ( 61.87%) 0.7866* C 1 s( 26.27%)p 2.80( 73.64%)d 0.00( 0.09%) 0.0000 0.5125 -0.0064 0.0005 0.7496 -0.0138 0.4124 -0.0095 0.0650 -0.0014 0.0197 0.0031 0.0015 0.0164 -0.0148 ( 38.13%) 0.6175* H 31 s(100.00%) 1.0000 0.0008 26. (1.99612) BD ( 1) C 1- H 32 ( 61.08%) 0.7815* C 1 s( 26.73%)p 2.74( 73.18%)d 0.00( 0.09%) 0.0000 0.5169 0.0111 -0.0005 -0.4451 0.0131 0.2750 0.0174 -0.6764 0.0032 -0.0085 0.0219 -0.0127 0.0040 0.0130 ( 38.92%) 0.6238* H 32 s(100.00%) 1.0000 0.0038 27. (1.99613) BD ( 1) C 1- H 33 ( 61.10%) 0.7817* C 1 s( 26.73%)p 2.74( 73.18%)d 0.00( 0.09%) 0.0000 0.5169 0.0112 -0.0005 -0.4532 0.0131 0.0691 0.0176 0.7219 0.0021 -0.0019 -0.0236 0.0033 0.0067 0.0166 ( 38.90%) 0.6237* H 33 s(100.00%) 1.0000 0.0038 28. (1.99083) BD ( 1) O 2- C 3 ( 67.55%) 0.8219* O 2 s( 32.67%)p 2.06( 67.19%)d 0.00( 0.14%) 0.0000 0.5715 -0.0016 0.0013 -0.6290 -0.0012 -0.5199 -0.0056 -0.0769 -0.0009 0.0245 0.0036 0.0031 0.0178 -0.0222 ( 32.45%) 0.5697* C 3 s( 25.13%)p 2.97( 74.71%)d 0.01( 0.16%) 0.0000 0.5008 -0.0215 0.0048 0.6187 0.0398 0.5958 0.0124 0.0872 0.0018 0.0333 0.0049 0.0042 0.0063 -0.0199 29. (1.97860) BD ( 1) C 3- C 4 ( 50.28%) 0.7091* C 3 s( 39.77%)p 1.51( 60.20%)d 0.00( 0.04%) 0.0000 0.6306 0.0042 0.0004 -0.7394 0.0014 0.2333 0.0071 0.0288 0.0009 -0.0075 -0.0009 0.0011 0.0131 -0.0123 ( 49.72%) 0.7051* C 4 s( 34.66%)p 1.88( 65.27%)d 0.00( 0.07%) 0.0000 0.5887 -0.0097 0.0006 0.7930 0.0155 -0.1509 0.0208 -0.0187 0.0030 -0.0094 -0.0011 0.0018 0.0170 -0.0170 30. (1.71730) BD ( 2) C 3- C 4 ( 49.73%) 0.7052* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0001 0.0000 0.0000 -0.0054 0.0000 -0.1394 0.0010 0.9900 -0.0080 0.0027 -0.0188 -0.0047 -0.0006 -0.0013 ( 50.27%) 0.7090* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0003 -0.0001 0.0000 -0.0036 0.0000 -0.1404 0.0003 0.9898 -0.0021 -0.0025 0.0184 -0.0133 -0.0020 -0.0032 31. (1.97511) BD ( 1) C 3- C 8 ( 50.58%) 0.7112* C 3 s( 34.92%)p 1.86( 65.03%)d 0.00( 0.05%) 0.0000 0.5909 0.0061 -0.0025 0.2622 0.0193 -0.7547 0.0231 -0.1049 0.0034 -0.0135 -0.0018 0.0049 -0.0120 -0.0130 ( 49.42%) 0.7030* C 8 s( 35.72%)p 1.80( 64.23%)d 0.00( 0.05%) 0.0000 0.5976 0.0087 -0.0016 -0.1891 0.0097 0.7714 -0.0015 0.1068 -0.0002 -0.0075 -0.0010 0.0054 -0.0162 -0.0125 32. (1.97070) BD ( 1) C 4- C 5 ( 49.89%) 0.7063* C 4 s( 36.18%)p 1.76( 63.77%)d 0.00( 0.05%) 0.0000 0.6015 -0.0066 0.0015 -0.5563 -0.0162 -0.5666 0.0071 -0.0826 0.0009 0.0155 0.0023 0.0047 -0.0041 -0.0160 ( 50.11%) 0.7079* C 5 s( 33.61%)p 1.97( 66.35%)d 0.00( 0.04%) 0.0000 0.5797 -0.0040 -0.0002 0.5495 -0.0072 0.5951 0.0126 0.0853 0.0017 0.0147 0.0021 0.0038 -0.0014 -0.0141 33. (1.97805) BD ( 1) C 4- H 30 ( 62.32%) 0.7895* C 4 s( 29.10%)p 2.43( 70.84%)d 0.00( 0.06%) 0.0000 0.5393 0.0124 -0.0021 -0.2455 -0.0027 0.7972 -0.0115 0.1120 -0.0016 -0.0105 -0.0014 0.0059 -0.0164 -0.0143 ( 37.68%) 0.6138* H 30 s(100.00%) 1.0000 0.0021 34. (1.97411) BD ( 1) C 5- C 6 ( 51.38%) 0.7168* C 5 s( 34.65%)p 1.88( 65.31%)d 0.00( 0.04%) 0.0000 0.5887 -0.0003 -0.0010 0.2271 -0.0127 -0.7678 -0.0083 -0.1081 -0.0014 -0.0085 -0.0012 0.0048 -0.0112 -0.0131 ( 48.62%) 0.6973* C 6 s( 34.84%)p 1.87( 65.10%)d 0.00( 0.06%) 0.0000 0.5902 -0.0063 0.0023 -0.2527 -0.0218 0.7587 0.0025 0.1051 0.0001 -0.0079 -0.0011 0.0061 -0.0164 -0.0152 35. (1.64867) BD ( 2) C 5- C 6 ( 53.59%) 0.7320* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0010 0.0006 -0.0001 0.0006 0.0004 0.1403 -0.0012 -0.9900 0.0074 0.0009 -0.0074 0.0102 0.0016 0.0024 ( 46.41%) 0.6813* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0003 0.0002 0.0001 0.0039 0.0000 0.1387 -0.0002 -0.9901 -0.0008 0.0009 -0.0060 -0.0209 -0.0030 -0.0052 36. (1.97576) BD ( 1) C 5- C 13 ( 51.56%) 0.7181* C 5 s( 31.67%)p 2.16( 68.29%)d 0.00( 0.04%) 0.0000 0.5628 0.0009 0.0013 -0.8038 0.0050 0.1900 0.0031 0.0270 0.0011 -0.0082 -0.0012 0.0013 0.0129 -0.0126 ( 48.44%) 0.6960* C 13 s( 34.61%)p 1.89( 65.34%)d 0.00( 0.05%) 0.0000 0.5883 -0.0067 -0.0018 0.7819 -0.0079 -0.2030 0.0054 -0.0280 -0.0015 -0.0109 -0.0019 0.0004 0.0155 -0.0117 37. (1.97688) BD ( 1) C 6- C 7 ( 49.68%) 0.7048* C 6 s( 35.40%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 0.5949 -0.0117 -0.0009 0.7767 0.0061 -0.2004 -0.0368 -0.0252 -0.0051 -0.0054 -0.0005 0.0012 0.0177 -0.0154 ( 50.32%) 0.7094* C 7 s( 36.29%)p 1.75( 63.65%)d 0.00( 0.05%) 0.0000 0.6023 -0.0108 0.0003 -0.7807 -0.0218 0.1593 -0.0289 0.0182 -0.0042 -0.0105 -0.0013 0.0019 0.0135 -0.0158 38. (1.98047) BD ( 1) C 6- H 12 ( 63.52%) 0.7970* C 6 s( 29.70%)p 2.37( 70.24%)d 0.00( 0.06%) 0.0000 0.5448 0.0139 -0.0010 -0.5753 0.0140 -0.6030 0.0080 -0.0869 0.0012 0.0196 0.0029 0.0035 -0.0003 -0.0137 ( 36.48%) 0.6040* H 12 s(100.00%) 1.0000 0.0029 39. (1.97595) BD ( 1) C 7- C 8 ( 49.21%) 0.7015* C 7 s( 34.01%)p 1.94( 65.92%)d 0.00( 0.07%) 0.0000 0.5831 -0.0072 0.0020 0.5683 0.0330 0.5729 -0.0090 0.0829 -0.0011 0.0190 0.0028 0.0045 -0.0026 -0.0165 ( 50.79%) 0.7127* C 8 s( 38.05%)p 1.63( 61.92%)d 0.00( 0.04%) 0.0000 0.6168 0.0043 -0.0010 -0.5105 0.0304 -0.5917 -0.0135 -0.0856 -0.0017 0.0148 0.0022 0.0030 -0.0019 -0.0107 40. (1.64459) BD ( 2) C 7- C 8 ( 52.58%) 0.7251* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0002 0.0000 0.0000 -0.0050 0.0000 -0.1385 0.0012 0.9900 -0.0086 -0.0006 0.0032 0.0223 0.0032 0.0055 ( 47.42%) 0.6886* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0003 0.0000 0.0000 -0.0051 0.0000 -0.1385 0.0019 0.9900 -0.0138 0.0028 -0.0198 -0.0054 -0.0007 -0.0015 41. (1.97954) BD ( 1) C 7- H 11 ( 63.05%) 0.7940* C 7 s( 29.63%)p 2.37( 70.32%)d 0.00( 0.06%) 0.0000 0.5441 0.0140 -0.0020 0.2558 -0.0103 -0.7909 0.0118 -0.1095 0.0016 -0.0126 -0.0017 0.0053 -0.0139 -0.0137 ( 36.95%) 0.6079* H 11 s(100.00%) 1.0000 0.0020 42. (1.99431) BD ( 1) C 8- O 9 ( 33.47%) 0.5786* C 8 s( 25.99%)p 2.84( 73.87%)d 0.01( 0.14%) 0.0000 0.5092 -0.0234 0.0054 0.8374 0.0361 -0.1862 -0.0297 -0.0219 -0.0040 -0.0125 -0.0014 0.0004 0.0300 -0.0194 ( 66.53%) 0.8156* O 9 s( 34.33%)p 1.91( 65.50%)d 0.00( 0.17%) 0.0000 0.5859 0.0006 0.0027 -0.7907 -0.0047 0.1716 -0.0040 0.0201 -0.0006 -0.0248 -0.0032 0.0029 0.0215 -0.0245 43. (1.98781) BD ( 1) O 9- H 10 ( 76.20%) 0.8729* O 9 s( 21.96%)p 3.54( 77.81%)d 0.01( 0.23%) 0.0000 0.4685 -0.0083 -0.0019 0.5042 0.0318 0.7153 -0.0034 0.1060 -0.0003 0.0178 0.0026 0.0114 -0.0350 -0.0243 ( 23.80%) 0.4879* H 10 s(100.00%) 1.0000 -0.0086 44. (1.98731) BD ( 1) C 13- N 14 ( 40.38%) 0.6355* C 13 s( 34.01%)p 1.94( 65.89%)d 0.00( 0.10%) 0.0000 0.5819 -0.0391 0.0008 -0.5832 -0.0250 -0.5358 -0.0405 -0.1714 -0.0009 0.0257 0.0060 0.0060 -0.0020 -0.0151 ( 59.62%) 0.7721* N 14 s( 39.28%)p 1.54( 60.54%)d 0.00( 0.18%) 0.0000 0.6265 -0.0174 0.0011 0.5897 0.0245 0.5029 0.0026 -0.0643 0.0043 0.0333 0.0025 -0.0013 -0.0087 -0.0240 45. (1.92374) BD ( 2) C 13- N 14 ( 41.37%) 0.6432* C 13 s( 0.44%)p99.99( 99.40%)d 0.36( 0.16%) 0.0000 0.0655 -0.0100 0.0014 -0.0600 -0.0063 -0.1757 -0.0040 0.9795 -0.0074 0.0058 -0.0267 -0.0276 -0.0028 -0.0071 ( 58.63%) 0.7657* N 14 s( 0.40%)p99.99( 99.35%)d 0.65( 0.26%) 0.0000 0.0628 -0.0040 0.0008 0.0558 0.0026 -0.0167 0.0021 0.9949 0.0127 0.0017 0.0098 0.0494 0.0023 0.0048 46. (1.98772) BD ( 1) C 13- H 29 ( 60.41%) 0.7772* C 13 s( 31.01%)p 2.22( 68.91%)d 0.00( 0.08%) 0.0000 0.5560 0.0315 0.0012 -0.2072 0.0068 0.7982 -0.0172 0.0936 0.0018 -0.0089 -0.0007 0.0057 -0.0218 -0.0130 ( 39.59%) 0.6292* H 29 s(100.00%) 1.0000 0.0094 47. (1.97975) BD ( 1) N 14- C 15 ( 59.05%) 0.7685* N 14 s( 32.20%)p 2.10( 67.66%)d 0.00( 0.14%) 0.0000 0.5674 -0.0050 -0.0015 -0.7912 -0.0054 0.2237 -0.0211 0.0124 -0.0060 -0.0278 -0.0023 0.0023 0.0121 -0.0210 ( 40.95%) 0.6399* C 15 s( 28.92%)p 2.46( 71.01%)d 0.00( 0.07%) 0.0000 0.5377 -0.0110 0.0028 0.8099 0.0084 -0.2297 -0.0304 -0.0198 -0.0005 -0.0140 -0.0006 -0.0021 0.0186 -0.0140 48. (1.97406) BD ( 1) C 15- C 16 ( 50.88%) 0.7133* C 15 s( 34.96%)p 1.86( 65.00%)d 0.00( 0.04%) 0.0000 0.5913 -0.0004 -0.0009 -0.5168 0.0218 -0.4703 -0.0139 0.4011 0.0069 0.0111 -0.0103 -0.0125 0.0014 -0.0044 ( 49.12%) 0.7008* C 16 s( 34.76%)p 1.88( 65.18%)d 0.00( 0.06%) 0.0000 0.5895 -0.0067 0.0021 0.5441 0.0270 0.4412 -0.0094 -0.4004 0.0000 0.0133 -0.0130 -0.0153 0.0018 -0.0057 49. (1.97625) BD ( 1) C 15- C 20 ( 50.48%) 0.7105* C 15 s( 35.96%)p 1.78( 64.00%)d 0.00( 0.04%) 0.0000 0.5997 0.0069 -0.0010 -0.2152 0.0093 0.6765 0.0014 -0.3684 -0.0093 -0.0086 0.0027 -0.0149 -0.0091 -0.0048 ( 49.52%) 0.7037* C 20 s( 34.79%)p 1.87( 65.15%)d 0.00( 0.06%) 0.0000 0.5898 -0.0035 -0.0030 0.2929 0.0227 -0.6361 -0.0060 0.4006 -0.0058 -0.0102 0.0043 -0.0194 -0.0093 -0.0057 50. (1.64702) BD ( 2) C 15- C 20 ( 49.32%) 0.7023* C 15 s( 0.01%)p99.99( 99.96%)d 2.58( 0.03%) 0.0000 0.0068 -0.0078 0.0006 -0.1717 0.0126 -0.5171 0.0074 -0.8382 0.0090 0.0044 0.0088 -0.0059 0.0090 0.0081 ( 50.68%) 0.7119* C 20 s( 0.02%)p99.99( 99.94%)d 2.31( 0.04%) 0.0000 0.0123 -0.0059 0.0007 -0.1709 0.0061 -0.5721 0.0015 -0.8018 0.0062 0.0050 0.0015 0.0061 -0.0085 -0.0170 51. (1.97839) BD ( 1) C 16- C 17 ( 49.95%) 0.7068* C 16 s( 35.95%)p 1.78( 63.99%)d 0.00( 0.06%) 0.0000 0.5995 -0.0121 0.0000 -0.7730 -0.0215 0.1968 -0.0234 0.0484 0.0204 -0.0119 -0.0018 -0.0038 0.0151 -0.0133 ( 50.05%) 0.7074* C 17 s( 35.71%)p 1.80( 64.23%)d 0.00( 0.06%) 0.0000 0.5975 -0.0105 -0.0002 0.7684 0.0076 -0.2239 -0.0309 -0.0209 0.0176 -0.0086 -0.0039 -0.0036 0.0175 -0.0132 52. (1.68576) BD ( 2) C 16- C 17 ( 49.75%) 0.7053* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0055 -0.0017 -0.0003 -0.1830 0.0037 -0.5319 0.0049 -0.8265 0.0062 0.0056 0.0137 -0.0093 0.0112 0.0078 ( 50.25%) 0.7089* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0002 -0.0002 0.0001 -0.1789 0.0027 -0.5364 0.0044 -0.8244 0.0067 -0.0113 -0.0152 0.0007 -0.0016 0.0097 53. (1.98139) BD ( 1) C 16- H 28 ( 62.74%) 0.7921* C 16 s( 29.23%)p 2.42( 70.71%)d 0.00( 0.06%) 0.0000 0.5405 0.0143 -0.0020 0.2665 -0.0089 -0.6946 0.0113 0.3915 -0.0065 -0.0116 0.0058 -0.0174 -0.0104 -0.0055 ( 37.26%) 0.6104* H 28 s(100.00%) 1.0000 0.0022 54. (1.97630) BD ( 1) C 17- C 18 ( 49.36%) 0.7026* C 17 s( 35.58%)p 1.81( 64.36%)d 0.00( 0.06%) 0.0000 0.5965 -0.0063 0.0020 -0.2826 -0.0255 0.6556 0.0044 -0.3651 0.0037 -0.0093 0.0036 -0.0186 -0.0097 -0.0059 ( 50.64%) 0.7116* C 18 s( 34.10%)p 1.93( 65.85%)d 0.00( 0.05%) 0.0000 0.5839 -0.0022 -0.0009 0.2487 -0.0150 -0.6666 -0.0099 0.3898 0.0102 -0.0101 0.0040 -0.0159 -0.0077 -0.0063 55. (1.98256) BD ( 1) C 17- H 27 ( 62.16%) 0.7884* C 17 s( 28.64%)p 2.49( 71.30%)d 0.00( 0.07%) 0.0000 0.5349 0.0135 -0.0016 -0.5441 0.0149 -0.4806 0.0040 0.4309 -0.0058 0.0148 -0.0144 -0.0143 0.0023 -0.0039 ( 37.84%) 0.6152* H 27 s(100.00%) 1.0000 0.0019 56. (1.97642) BD ( 1) C 18- C 19 ( 50.57%) 0.7111* C 18 s( 34.25%)p 1.92( 65.70%)d 0.00( 0.05%) 0.0000 0.5852 -0.0024 -0.0010 0.5197 -0.0084 0.4654 0.0168 -0.4122 -0.0090 0.0109 -0.0123 -0.0128 0.0042 -0.0045 ( 49.43%) 0.7031* C 19 s( 35.77%)p 1.79( 64.18%)d 0.00( 0.06%) 0.0000 0.5980 -0.0059 0.0024 -0.5405 -0.0242 -0.4259 0.0099 0.4093 -0.0005 0.0121 -0.0129 -0.0153 0.0021 -0.0045 57. (1.65636) BD ( 2) C 18- C 19 ( 49.65%) 0.7047* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0035 0.0018 0.0001 0.1613 -0.0017 0.5445 -0.0059 0.8228 -0.0075 0.0107 0.0140 -0.0005 0.0011 -0.0092 ( 50.35%) 0.7095* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0009 0.0005 0.0002 0.1778 -0.0022 0.5543 -0.0034 0.8128 -0.0054 -0.0044 -0.0007 -0.0067 0.0088 0.0167 58. (1.98408) BD ( 1) C 18- C 23 ( 50.84%) 0.7130* C 18 s( 31.59%)p 2.16( 68.38%)d 0.00( 0.03%) 0.0000 0.5620 0.0035 0.0016 -0.8009 0.0088 0.2047 -0.0021 0.0192 -0.0001 -0.0068 -0.0010 -0.0030 0.0131 -0.0098 ( 49.16%) 0.7012* C 23 s( 28.84%)p 2.47( 71.11%)d 0.00( 0.05%) 0.0000 0.5369 0.0117 0.0007 0.8184 0.0078 -0.2026 -0.0001 -0.0126 0.0019 -0.0093 -0.0006 0.0004 0.0174 -0.0112 59. (1.97751) BD ( 1) C 19- C 20 ( 49.83%) 0.7059* C 19 s( 35.57%)p 1.81( 64.37%)d 0.00( 0.06%) 0.0000 0.5963 -0.0119 -0.0005 0.7778 0.0215 -0.1892 0.0221 -0.0405 -0.0204 -0.0111 -0.0016 -0.0041 0.0162 -0.0131 ( 50.17%) 0.7083* C 20 s( 36.09%)p 1.77( 63.85%)d 0.00( 0.06%) 0.0000 0.6006 -0.0136 -0.0007 -0.7685 -0.0093 0.2150 0.0302 0.0196 -0.0168 -0.0076 -0.0042 -0.0040 0.0174 -0.0130 60. (1.98246) BD ( 1) C 19- H 22 ( 62.12%) 0.7881* C 19 s( 28.60%)p 2.49( 71.33%)d 0.00( 0.07%) 0.0000 0.5346 0.0142 -0.0016 -0.2635 0.0106 0.6887 -0.0116 -0.4115 0.0053 -0.0108 0.0057 -0.0188 -0.0113 -0.0047 ( 37.88%) 0.6155* H 22 s(100.00%) 1.0000 0.0020 61. (1.98099) BD ( 1) C 20- H 21 ( 62.24%) 0.7889* C 20 s( 29.03%)p 2.44( 70.91%)d 0.00( 0.06%) 0.0000 0.5386 0.0126 0.0033 0.5410 -0.0161 0.4695 -0.0032 -0.4423 0.0015 0.0138 -0.0149 -0.0144 0.0032 -0.0029 ( 37.76%) 0.6145* H 21 s(100.00%) 1.0000 0.0020 62. (1.97987) BD ( 1) C 23- H 24 ( 62.50%) 0.7906* C 23 s( 23.44%)p 3.26( 76.48%)d 0.00( 0.08%) 0.0000 0.4841 -0.0036 -0.0001 -0.4297 -0.0116 -0.4146 0.0060 -0.6389 0.0029 0.0103 0.0162 0.0179 0.0000 0.0085 ( 37.50%) 0.6123* H 24 s(100.00%) 1.0000 0.0013 63. (1.98818) BD ( 1) C 23- H 25 ( 62.24%) 0.7889* C 23 s( 23.83%)p 3.19( 76.10%)d 0.00( 0.08%) 0.0000 0.4881 -0.0030 -0.0003 -0.3637 -0.0110 -0.2246 0.0113 0.7602 -0.0065 0.0046 -0.0160 -0.0123 0.0028 0.0181 ( 37.76%) 0.6145* H 25 s(100.00%) 1.0000 0.0005 64. (1.98937) BD ( 1) C 23- H 26 ( 62.17%) 0.7885* C 23 s( 23.88%)p 3.18( 76.04%)d 0.00( 0.08%) 0.0000 0.4887 -0.0027 -0.0003 -0.1097 -0.0152 0.8576 -0.0059 -0.1126 0.0061 -0.0042 0.0006 -0.0068 -0.0223 -0.0142 ( 37.83%) 0.6151* H 26 s(100.00%) 1.0000 0.0005 ---------------- non-Lewis ---------------------------------------------------- 65. (0.00722) BD*( 1) C 1- O 2 ( 68.78%) 0.8293* C 1 s( 20.34%)p 3.91( 79.43%)d 0.01( 0.23%) 0.0000 0.4496 -0.0346 0.0012 0.1784 0.0402 -0.8621 -0.0415 -0.1259 -0.0060 -0.0159 -0.0023 0.0115 -0.0373 -0.0232 ( 31.22%) -0.5587* O 2 s( 29.42%)p 2.40( 70.45%)d 0.00( 0.13%) 0.0000 0.5423 -0.0076 0.0008 -0.1906 0.0214 0.8086 0.0063 0.1179 0.0010 -0.0252 -0.0037 0.0073 -0.0133 -0.0205 66. (0.00704) BD*( 1) C 1- H 31 ( 38.13%) 0.6175* C 1 s( 26.27%)p 2.80( 73.64%)d 0.00( 0.09%) 0.0000 -0.5125 0.0064 -0.0005 -0.7496 0.0138 -0.4124 0.0095 -0.0650 0.0014 -0.0197 -0.0031 -0.0015 -0.0164 0.0148 ( 61.87%) -0.7866* H 31 s(100.00%) -1.0000 -0.0008 67. (0.01799) BD*( 1) C 1- H 32 ( 38.92%) 0.6238* C 1 s( 26.73%)p 2.74( 73.18%)d 0.00( 0.09%) 0.0000 -0.5169 -0.0111 0.0005 0.4451 -0.0131 -0.2750 -0.0174 0.6764 -0.0032 0.0085 -0.0219 0.0127 -0.0040 -0.0130 ( 61.08%) -0.7815* H 32 s(100.00%) -1.0000 -0.0038 68. (0.01795) BD*( 1) C 1- H 33 ( 38.90%) 0.6237* C 1 s( 26.73%)p 2.74( 73.18%)d 0.00( 0.09%) 0.0000 -0.5169 -0.0112 0.0005 0.4532 -0.0131 -0.0691 -0.0176 -0.7219 -0.0021 0.0019 0.0236 -0.0033 -0.0067 -0.0166 ( 61.10%) -0.7817* H 33 s(100.00%) -1.0000 -0.0038 69. (0.02630) BD*( 1) O 2- C 3 ( 32.45%) 0.5697* O 2 s( 32.67%)p 2.06( 67.19%)d 0.00( 0.14%) 0.0000 -0.5715 0.0016 -0.0013 0.6290 0.0012 0.5199 0.0056 0.0769 0.0009 -0.0245 -0.0036 -0.0031 -0.0178 0.0222 ( 67.55%) -0.8219* C 3 s( 25.13%)p 2.97( 74.71%)d 0.01( 0.16%) 0.0000 -0.5008 0.0215 -0.0048 -0.6187 -0.0398 -0.5958 -0.0124 -0.0872 -0.0018 -0.0333 -0.0049 -0.0042 -0.0063 0.0199 70. (0.02345) BD*( 1) C 3- C 4 ( 49.72%) 0.7051* C 3 s( 39.77%)p 1.51( 60.20%)d 0.00( 0.04%) 0.0000 0.6306 0.0042 0.0004 -0.7394 0.0014 0.2333 0.0071 0.0288 0.0009 -0.0075 -0.0009 0.0011 0.0131 -0.0123 ( 50.28%) -0.7091* C 4 s( 34.66%)p 1.88( 65.27%)d 0.00( 0.07%) 0.0000 0.5887 -0.0097 0.0006 0.7930 0.0155 -0.1509 0.0208 -0.0187 0.0030 -0.0094 -0.0011 0.0018 0.0170 -0.0170 71. (0.38104) BD*( 2) C 3- C 4 ( 50.27%) 0.7090* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0001 0.0000 0.0000 0.0054 0.0000 0.1394 -0.0010 -0.9900 0.0080 -0.0027 0.0188 0.0047 0.0006 0.0013 ( 49.73%) -0.7052* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0003 0.0001 0.0000 0.0036 0.0000 0.1404 -0.0003 -0.9898 0.0021 0.0025 -0.0184 0.0133 0.0020 0.0032 72. (0.03706) BD*( 1) C 3- C 8 ( 49.42%) 0.7030* C 3 s( 34.92%)p 1.86( 65.03%)d 0.00( 0.05%) 0.0000 -0.5909 -0.0061 0.0025 -0.2622 -0.0193 0.7547 -0.0231 0.1049 -0.0034 0.0135 0.0018 -0.0049 0.0120 0.0130 ( 50.58%) -0.7112* C 8 s( 35.72%)p 1.80( 64.23%)d 0.00( 0.05%) 0.0000 -0.5976 -0.0087 0.0016 0.1891 -0.0097 -0.7714 0.0015 -0.1068 0.0002 0.0075 0.0010 -0.0054 0.0162 0.0125 73. (0.01919) BD*( 1) C 4- C 5 ( 50.11%) 0.7079* C 4 s( 36.18%)p 1.76( 63.77%)d 0.00( 0.05%) 0.0000 0.6015 -0.0066 0.0015 -0.5563 -0.0162 -0.5666 0.0071 -0.0826 0.0009 0.0155 0.0023 0.0047 -0.0041 -0.0160 ( 49.89%) -0.7063* C 5 s( 33.61%)p 1.97( 66.35%)d 0.00( 0.04%) 0.0000 0.5797 -0.0040 -0.0002 0.5495 -0.0072 0.5951 0.0126 0.0853 0.0017 0.0147 0.0021 0.0038 -0.0014 -0.0141 74. (0.01401) BD*( 1) C 4- H 30 ( 37.68%) 0.6138* C 4 s( 29.10%)p 2.43( 70.84%)d 0.00( 0.06%) 0.0000 -0.5393 -0.0124 0.0021 0.2455 0.0027 -0.7972 0.0115 -0.1120 0.0016 0.0105 0.0014 -0.0059 0.0164 0.0143 ( 62.32%) -0.7895* H 30 s(100.00%) -1.0000 -0.0021 75. (0.02215) BD*( 1) C 5- C 6 ( 48.62%) 0.6973* C 5 s( 34.65%)p 1.88( 65.31%)d 0.00( 0.04%) 0.0000 -0.5887 0.0003 0.0010 -0.2271 0.0127 0.7678 0.0083 0.1081 0.0014 0.0085 0.0012 -0.0048 0.0112 0.0131 ( 51.38%) -0.7168* C 6 s( 34.84%)p 1.87( 65.10%)d 0.00( 0.06%) 0.0000 -0.5902 0.0063 -0.0023 0.2527 0.0218 -0.7587 -0.0025 -0.1051 -0.0001 0.0079 0.0011 -0.0061 0.0164 0.0152 76. (0.38271) BD*( 2) C 5- C 6 ( 46.41%) 0.6813* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0010 0.0006 -0.0001 0.0006 0.0004 0.1403 -0.0012 -0.9900 0.0074 0.0009 -0.0074 0.0102 0.0016 0.0024 ( 53.59%) -0.7320* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0003 0.0002 0.0001 0.0039 0.0000 0.1387 -0.0002 -0.9901 -0.0008 0.0009 -0.0060 -0.0209 -0.0030 -0.0052 77. (0.03203) BD*( 1) C 5- C 13 ( 48.44%) 0.6960* C 5 s( 31.67%)p 2.16( 68.29%)d 0.00( 0.04%) 0.0000 -0.5628 -0.0009 -0.0013 0.8038 -0.0050 -0.1900 -0.0031 -0.0270 -0.0011 0.0082 0.0012 -0.0013 -0.0129 0.0126 ( 51.56%) -0.7181* C 13 s( 34.61%)p 1.89( 65.34%)d 0.00( 0.05%) 0.0000 -0.5883 0.0067 0.0018 -0.7819 0.0079 0.2030 -0.0054 0.0280 0.0015 0.0109 0.0019 -0.0004 -0.0155 0.0117 78. (0.01108) BD*( 1) C 6- C 7 ( 50.32%) 0.7094* C 6 s( 35.40%)p 1.82( 64.54%)d 0.00( 0.06%) 0.0000 -0.5949 0.0117 0.0009 -0.7767 -0.0061 0.2004 0.0368 0.0252 0.0051 0.0054 0.0005 -0.0012 -0.0177 0.0154 ( 49.68%) -0.7048* C 7 s( 36.29%)p 1.75( 63.65%)d 0.00( 0.05%) 0.0000 -0.6023 0.0108 -0.0003 0.7807 0.0218 -0.1593 0.0289 -0.0182 0.0042 0.0105 0.0013 -0.0019 -0.0135 0.0158 79. (0.01365) BD*( 1) C 6- H 12 ( 36.48%) 0.6040* C 6 s( 29.70%)p 2.37( 70.24%)d 0.00( 0.06%) 0.0000 -0.5448 -0.0139 0.0010 0.5753 -0.0140 0.6030 -0.0080 0.0869 -0.0012 -0.0196 -0.0029 -0.0035 0.0003 0.0137 ( 63.52%) -0.7970* H 12 s(100.00%) -1.0000 -0.0029 80. (0.02202) BD*( 1) C 7- C 8 ( 50.79%) 0.7127* C 7 s( 34.01%)p 1.94( 65.92%)d 0.00( 0.07%) 0.0000 -0.5831 0.0072 -0.0020 -0.5683 -0.0330 -0.5729 0.0090 -0.0829 0.0011 -0.0190 -0.0028 -0.0045 0.0026 0.0165 ( 49.21%) -0.7015* C 8 s( 38.05%)p 1.63( 61.92%)d 0.00( 0.04%) 0.0000 -0.6168 -0.0043 0.0010 0.5105 -0.0304 0.5917 0.0135 0.0856 0.0017 -0.0148 -0.0022 -0.0030 0.0019 0.0107 81. (0.37304) BD*( 2) C 7- C 8 ( 47.42%) 0.6886* C 7 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 -0.0002 0.0000 0.0000 0.0050 0.0000 0.1385 -0.0012 -0.9900 0.0086 0.0006 -0.0032 -0.0223 -0.0032 -0.0055 ( 52.58%) -0.7251* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0003 0.0000 0.0000 0.0051 0.0000 0.1385 -0.0019 -0.9900 0.0138 -0.0028 0.0198 0.0054 0.0007 0.0015 82. (0.01178) BD*( 1) C 7- H 11 ( 36.95%) 0.6079* C 7 s( 29.63%)p 2.37( 70.32%)d 0.00( 0.06%) 0.0000 -0.5441 -0.0140 0.0020 -0.2558 0.0103 0.7909 -0.0118 0.1095 -0.0016 0.0126 0.0017 -0.0053 0.0139 0.0137 ( 63.05%) -0.7940* H 11 s(100.00%) -1.0000 -0.0020 83. (0.01720) BD*( 1) C 8- O 9 ( 66.53%) 0.8156* C 8 s( 25.99%)p 2.84( 73.87%)d 0.01( 0.14%) 0.0000 0.5092 -0.0234 0.0054 0.8374 0.0361 -0.1862 -0.0297 -0.0219 -0.0040 -0.0125 -0.0014 0.0004 0.0300 -0.0194 ( 33.47%) -0.5786* O 9 s( 34.33%)p 1.91( 65.50%)d 0.00( 0.17%) 0.0000 0.5859 0.0006 0.0027 -0.7907 -0.0047 0.1716 -0.0040 0.0201 -0.0006 -0.0248 -0.0032 0.0029 0.0215 -0.0245 84. (0.01450) BD*( 1) O 9- H 10 ( 23.80%) 0.4879* O 9 s( 21.96%)p 3.54( 77.81%)d 0.01( 0.23%) 0.0000 -0.4685 0.0083 0.0019 -0.5042 -0.0318 -0.7153 0.0034 -0.1060 0.0003 -0.0178 -0.0026 -0.0114 0.0350 0.0243 ( 76.20%) -0.8729* H 10 s(100.00%) -1.0000 0.0086 85. (0.00843) BD*( 1) C 13- N 14 ( 59.62%) 0.7721* C 13 s( 34.01%)p 1.94( 65.89%)d 0.00( 0.10%) 0.0000 0.5819 -0.0391 0.0008 -0.5832 -0.0250 -0.5358 -0.0405 -0.1714 -0.0009 0.0257 0.0060 0.0060 -0.0020 -0.0151 ( 40.38%) -0.6355* N 14 s( 39.28%)p 1.54( 60.54%)d 0.00( 0.18%) 0.0000 0.6265 -0.0174 0.0011 0.5897 0.0245 0.5029 0.0026 -0.0643 0.0043 0.0333 0.0025 -0.0013 -0.0087 -0.0240 86. (0.13078) BD*( 2) C 13- N 14 ( 58.63%) 0.7657* C 13 s( 0.44%)p99.99( 99.40%)d 0.36( 0.16%) 0.0000 0.0655 -0.0100 0.0014 -0.0600 -0.0063 -0.1757 -0.0040 0.9795 -0.0074 0.0058 -0.0267 -0.0276 -0.0028 -0.0071 ( 41.37%) -0.6432* N 14 s( 0.40%)p99.99( 99.35%)d 0.65( 0.26%) 0.0000 0.0628 -0.0040 0.0008 0.0558 0.0026 -0.0167 0.0021 0.9949 0.0127 0.0017 0.0098 0.0494 0.0023 0.0048 87. (0.03873) BD*( 1) C 13- H 29 ( 39.59%) 0.6292* C 13 s( 31.01%)p 2.22( 68.91%)d 0.00( 0.08%) 0.0000 -0.5560 -0.0315 -0.0012 0.2072 -0.0068 -0.7982 0.0172 -0.0936 -0.0018 0.0089 0.0007 -0.0057 0.0218 0.0130 ( 60.41%) -0.7772* H 29 s(100.00%) -1.0000 -0.0094 88. (0.02351) BD*( 1) N 14- C 15 ( 40.95%) 0.6399* N 14 s( 32.20%)p 2.10( 67.66%)d 0.00( 0.14%) 0.0000 -0.5674 0.0050 0.0015 0.7912 0.0054 -0.2237 0.0211 -0.0124 0.0060 0.0278 0.0023 -0.0023 -0.0121 0.0210 ( 59.05%) -0.7685* C 15 s( 28.92%)p 2.46( 71.01%)d 0.00( 0.07%) 0.0000 -0.5377 0.0110 -0.0028 -0.8099 -0.0084 0.2297 0.0304 0.0198 0.0005 0.0140 0.0006 0.0021 -0.0186 0.0140 89. (0.02373) BD*( 1) C 15- C 16 ( 49.12%) 0.7008* C 15 s( 34.96%)p 1.86( 65.00%)d 0.00( 0.04%) 0.0000 -0.5913 0.0004 0.0009 0.5168 -0.0218 0.4703 0.0139 -0.4011 -0.0069 -0.0111 0.0103 0.0125 -0.0014 0.0044 ( 50.88%) -0.7133* C 16 s( 34.76%)p 1.88( 65.18%)d 0.00( 0.06%) 0.0000 -0.5895 0.0067 -0.0021 -0.5441 -0.0270 -0.4412 0.0094 0.4004 0.0000 -0.0133 0.0130 0.0153 -0.0018 0.0057 90. (0.02983) BD*( 1) C 15- C 20 ( 49.52%) 0.7037* C 15 s( 35.96%)p 1.78( 64.00%)d 0.00( 0.04%) 0.0000 0.5997 0.0069 -0.0010 -0.2152 0.0093 0.6765 0.0014 -0.3684 -0.0093 -0.0086 0.0027 -0.0149 -0.0091 -0.0048 ( 50.48%) -0.7105* C 20 s( 34.79%)p 1.87( 65.15%)d 0.00( 0.06%) 0.0000 0.5898 -0.0035 -0.0030 0.2929 0.0227 -0.6361 -0.0060 0.4006 -0.0058 -0.0102 0.0043 -0.0194 -0.0093 -0.0057 91. (0.38236) BD*( 2) C 15- C 20 ( 50.68%) 0.7119* C 15 s( 0.01%)p99.99( 99.96%)d 2.58( 0.03%) 0.0000 -0.0068 0.0078 -0.0006 0.1717 -0.0126 0.5171 -0.0074 0.8382 -0.0090 -0.0044 -0.0088 0.0059 -0.0090 -0.0081 ( 49.32%) -0.7023* C 20 s( 0.02%)p99.99( 99.94%)d 2.31( 0.04%) 0.0000 -0.0123 0.0059 -0.0007 0.1709 -0.0061 0.5721 -0.0015 0.8018 -0.0062 -0.0050 -0.0015 -0.0061 0.0085 0.0170 92. (0.01229) BD*( 1) C 16- C 17 ( 50.05%) 0.7074* C 16 s( 35.95%)p 1.78( 63.99%)d 0.00( 0.06%) 0.0000 0.5995 -0.0121 0.0000 -0.7730 -0.0215 0.1968 -0.0234 0.0484 0.0204 -0.0119 -0.0018 -0.0038 0.0151 -0.0133 ( 49.95%) -0.7068* C 17 s( 35.71%)p 1.80( 64.23%)d 0.00( 0.06%) 0.0000 0.5975 -0.0105 -0.0002 0.7684 0.0076 -0.2239 -0.0309 -0.0209 0.0176 -0.0086 -0.0039 -0.0036 0.0175 -0.0132 93. (0.31668) BD*( 2) C 16- C 17 ( 50.25%) 0.7089* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0055 -0.0017 -0.0003 -0.1830 0.0037 -0.5319 0.0049 -0.8265 0.0062 0.0056 0.0137 -0.0093 0.0112 0.0078 ( 49.75%) -0.7053* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0002 -0.0002 0.0001 -0.1789 0.0027 -0.5364 0.0044 -0.8244 0.0067 -0.0113 -0.0152 0.0007 -0.0016 0.0097 94. (0.01198) BD*( 1) C 16- H 28 ( 37.26%) 0.6104* C 16 s( 29.23%)p 2.42( 70.71%)d 0.00( 0.06%) 0.0000 -0.5405 -0.0143 0.0020 -0.2665 0.0089 0.6946 -0.0113 -0.3915 0.0065 0.0116 -0.0058 0.0174 0.0104 0.0055 ( 62.74%) -0.7921* H 28 s(100.00%) -1.0000 -0.0022 95. (0.02218) BD*( 1) C 17- C 18 ( 50.64%) 0.7116* C 17 s( 35.58%)p 1.81( 64.36%)d 0.00( 0.06%) 0.0000 0.5965 -0.0063 0.0020 -0.2826 -0.0255 0.6556 0.0044 -0.3651 0.0037 -0.0093 0.0036 -0.0186 -0.0097 -0.0059 ( 49.36%) -0.7026* C 18 s( 34.10%)p 1.93( 65.85%)d 0.00( 0.05%) 0.0000 0.5839 -0.0022 -0.0009 0.2487 -0.0150 -0.6666 -0.0099 0.3898 0.0102 -0.0101 0.0040 -0.0159 -0.0077 -0.0063 96. (0.01270) BD*( 1) C 17- H 27 ( 37.84%) 0.6152* C 17 s( 28.64%)p 2.49( 71.30%)d 0.00( 0.07%) 0.0000 -0.5349 -0.0135 0.0016 0.5441 -0.0149 0.4806 -0.0040 -0.4309 0.0058 -0.0148 0.0144 0.0143 -0.0023 0.0039 ( 62.16%) -0.7884* H 27 s(100.00%) -1.0000 -0.0019 97. (0.02193) BD*( 1) C 18- C 19 ( 49.43%) 0.7031* C 18 s( 34.25%)p 1.92( 65.70%)d 0.00( 0.05%) 0.0000 -0.5852 0.0024 0.0010 -0.5197 0.0084 -0.4654 -0.0168 0.4122 0.0090 -0.0109 0.0123 0.0128 -0.0042 0.0045 ( 50.57%) -0.7111* C 19 s( 35.77%)p 1.79( 64.18%)d 0.00( 0.06%) 0.0000 -0.5980 0.0059 -0.0024 0.5405 0.0242 0.4259 -0.0099 -0.4093 0.0005 -0.0121 0.0129 0.0153 -0.0021 0.0045 98. (0.34823) BD*( 2) C 18- C 19 ( 50.35%) 0.7095* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0035 0.0018 0.0001 0.1613 -0.0017 0.5445 -0.0059 0.8228 -0.0075 0.0107 0.0140 -0.0005 0.0011 -0.0092 ( 49.65%) -0.7047* C 19 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0009 0.0005 0.0002 0.1778 -0.0022 0.5543 -0.0034 0.8128 -0.0054 -0.0044 -0.0007 -0.0067 0.0088 0.0167 99. (0.01476) BD*( 1) C 18- C 23 ( 49.16%) 0.7012* C 18 s( 31.59%)p 2.16( 68.38%)d 0.00( 0.03%) 0.0000 0.5620 0.0035 0.0016 -0.8009 0.0088 0.2047 -0.0021 0.0192 -0.0001 -0.0068 -0.0010 -0.0030 0.0131 -0.0098 ( 50.84%) -0.7130* C 23 s( 28.84%)p 2.47( 71.11%)d 0.00( 0.05%) 0.0000 0.5369 0.0117 0.0007 0.8184 0.0078 -0.2026 -0.0001 -0.0126 0.0019 -0.0093 -0.0006 0.0004 0.0174 -0.0112 100. (0.01319) BD*( 1) C 19- C 20 ( 50.17%) 0.7083* C 19 s( 35.57%)p 1.81( 64.37%)d 0.00( 0.06%) 0.0000 -0.5963 0.0119 0.0005 -0.7778 -0.0215 0.1892 -0.0221 0.0405 0.0204 0.0111 0.0016 0.0041 -0.0162 0.0131 ( 49.83%) -0.7059* C 20 s( 36.09%)p 1.77( 63.85%)d 0.00( 0.06%) 0.0000 -0.6006 0.0136 0.0007 0.7685 0.0093 -0.2150 -0.0302 -0.0196 0.0168 0.0076 0.0042 0.0040 -0.0174 0.0130 101. (0.01293) BD*( 1) C 19- H 22 ( 37.88%) 0.6155* C 19 s( 28.60%)p 2.49( 71.33%)d 0.00( 0.07%) 0.0000 -0.5346 -0.0142 0.0016 0.2635 -0.0106 -0.6887 0.0116 0.4115 -0.0053 0.0108 -0.0057 0.0188 0.0113 0.0047 ( 62.12%) -0.7881* H 22 s(100.00%) -1.0000 -0.0020 102. (0.01267) BD*( 1) C 20- H 21 ( 37.76%) 0.6145* C 20 s( 29.03%)p 2.44( 70.91%)d 0.00( 0.06%) 0.0000 -0.5386 -0.0126 -0.0033 -0.5410 0.0161 -0.4695 0.0032 0.4423 -0.0015 -0.0138 0.0149 0.0144 -0.0032 0.0029 ( 62.24%) -0.7889* H 21 s(100.00%) -1.0000 -0.0020 103. (0.00928) BD*( 1) C 23- H 24 ( 37.50%) 0.6123* C 23 s( 23.44%)p 3.26( 76.48%)d 0.00( 0.08%) 0.0000 -0.4841 0.0036 0.0001 0.4297 0.0116 0.4146 -0.0060 0.6389 -0.0029 -0.0103 -0.0162 -0.0179 0.0000 -0.0085 ( 62.50%) -0.7906* H 24 s(100.00%) -1.0000 -0.0013 104. (0.00541) BD*( 1) C 23- H 25 ( 37.76%) 0.6145* C 23 s( 23.83%)p 3.19( 76.10%)d 0.00( 0.08%) 0.0000 -0.4881 0.0030 0.0003 0.3637 0.0110 0.2246 -0.0113 -0.7602 0.0065 -0.0046 0.0160 0.0123 -0.0028 -0.0181 ( 62.24%) -0.7889* H 25 s(100.00%) -1.0000 -0.0005 105. (0.00494) BD*( 1) C 23- H 26 ( 37.83%) 0.6151* C 23 s( 23.88%)p 3.18( 76.04%)d 0.00( 0.08%) 0.0000 -0.4887 0.0027 0.0003 0.1097 0.0152 -0.8576 0.0059 0.1126 -0.0061 0.0042 -0.0006 0.0068 0.0223 0.0142 ( 62.17%) -0.7885* H 26 s(100.00%) -1.0000 -0.0005 106. (0.00231) RY ( 1) C 1 s( 18.69%)p 3.12( 58.30%)d 1.23( 23.01%) 0.0000 -0.0019 0.4315 0.0266 0.0456 0.3448 -0.0264 0.6718 -0.0038 0.0997 -0.4398 -0.0656 -0.0464 0.1449 0.0959 107. (0.00161) RY ( 2) C 1 s( 2.79%)p34.29( 95.58%)d 0.58( 1.63%) 0.0000 0.0256 0.1271 0.1051 -0.0003 -0.9080 -0.0561 0.3548 -0.0084 0.0485 0.0177 0.0010 -0.0128 0.1258 -0.0016 108. (0.00144) RY ( 3) C 1 s( 0.00%)p 1.00( 5.03%)d18.88( 94.97%) 0.0000 0.0001 0.0006 0.0008 0.0000 -0.0055 -0.0036 -0.0294 0.0221 0.2211 -0.0510 0.3534 -0.8693 -0.1308 -0.2221 109. (0.00030) RY ( 4) C 1 s( 9.64%)p 1.57( 15.14%)d 7.81( 75.22%) 0.0000 0.0015 0.3028 -0.0686 0.0022 0.1592 -0.0245 0.3114 -0.0046 0.1688 0.8386 0.0980 0.0681 -0.1674 -0.0814 110. (0.00028) RY ( 5) C 1 s( 0.16%)p99.99( 91.77%)d49.58( 8.07%) 0.0000 0.0002 0.0392 -0.0095 0.0002 0.0226 -0.0044 0.1804 0.0074 -0.9405 0.0745 0.2279 -0.1386 -0.0433 -0.0465 111. (0.00002) RY ( 6) C 1 s( 13.18%)p 0.11( 1.41%)d 6.48( 85.41%) 112. (0.00000) RY ( 7) C 1 s( 56.15%)p 0.11( 5.93%)d 0.68( 37.92%) 113. (0.00000) RY ( 8) C 1 s( 46.86%)p 0.38( 18.03%)d 0.75( 35.11%) 114. (0.00000) RY ( 9) C 1 s( 0.01%)p 1.00( 2.07%)d47.20( 97.92%) 115. (0.00000) RY (10) C 1 s( 52.45%)p 0.14( 7.31%)d 0.77( 40.24%) 116. (0.00294) RY ( 1) O 2 s( 0.01%)p99.99( 97.48%)d99.99( 2.51%) 0.0000 0.0003 0.0118 0.0003 -0.0002 -0.0176 -0.0003 0.1508 0.0053 -0.9756 -0.0270 0.1556 -0.0101 0.0030 0.0000 117. (0.00278) RY ( 2) O 2 s( 20.50%)p 3.50( 71.66%)d 0.38( 7.84%) 0.0000 0.0115 0.4514 0.0332 -0.0065 -0.7927 0.0132 0.2894 0.0017 0.0656 -0.1731 -0.0300 -0.0470 0.2032 0.0640 118. (0.00058) RY ( 3) O 2 s( 13.86%)p 5.23( 72.52%)d 0.98( 13.62%) 0.0000 0.0057 0.3714 -0.0250 -0.0031 -0.0711 -0.0045 -0.8396 -0.0006 -0.1233 -0.3266 -0.0483 0.0114 -0.1589 0.0419 119. (0.00021) RY ( 4) O 2 s( 0.00%)p 1.00( 0.17%)d99.99( 99.82%) 0.0000 -0.0001 0.0033 -0.0007 0.0000 0.0009 -0.0007 -0.0053 0.0043 0.0412 -0.0471 0.3109 0.9094 0.1329 0.2340 120. (0.00018) RY ( 5) O 2 s( 65.96%)p 0.47( 31.15%)d 0.04( 2.88%) 0.0000 -0.0054 0.7992 -0.1447 -0.0018 0.5008 -0.0005 0.2435 -0.0001 0.0371 0.1608 0.0217 0.0095 0.0014 -0.0491 121. (0.00008) RY ( 6) O 2 s( 8.80%)p 1.50( 13.20%)d 8.86( 77.99%) 122. (0.00004) RY ( 7) O 2 s( 58.55%)p 0.00( 0.26%)d 0.70( 41.19%) 123. (0.00002) RY ( 8) O 2 s( 20.84%)p 0.33( 6.89%)d 3.47( 72.27%) 124. (0.00001) RY ( 9) O 2 s( 11.53%)p 0.40( 4.62%)d 7.28( 83.86%) 125. (0.00001) RY (10) O 2 s( 0.00%)p 1.00( 2.43%)d40.13( 97.57%) 126. (0.00573) RY ( 1) C 3 s( 1.73%)p55.92( 96.56%)d 0.99( 1.71%) 0.0000 0.0323 0.1041 0.0735 0.0295 -0.9811 0.0066 -0.0448 0.0010 -0.0112 0.0651 0.0104 -0.0132 0.1118 -0.0112 127. (0.00394) RY ( 2) C 3 s( 0.74%)p99.99( 83.97%)d20.78( 15.29%) 0.0000 0.0164 0.0803 0.0254 0.0041 0.1057 -0.0187 -0.9009 -0.0029 -0.1284 0.1996 0.0272 -0.0397 0.3308 -0.0367 128. (0.00204) RY ( 3) C 3 s( 0.00%)p 1.00( 4.80%)d19.83( 95.20%) 0.0000 0.0000 0.0005 0.0001 -0.0001 0.0000 -0.0028 -0.0327 0.0194 0.2158 -0.1138 0.7850 0.5441 0.0798 0.1426 129. (0.00112) RY ( 4) C 3 s( 54.87%)p 0.05( 2.70%)d 0.77( 42.43%) 0.0000 0.0001 0.7356 0.0875 0.0224 0.0966 0.0190 0.1290 0.0028 0.0118 -0.4676 -0.0623 -0.0943 0.4277 0.0997 130. (0.00078) RY ( 5) C 3 s( 0.01%)p 1.00( 40.74%)d 1.45( 59.26%) 0.0000 0.0001 0.0079 -0.0033 0.0002 -0.0027 0.0006 -0.0883 -0.0027 0.6321 0.0731 -0.5516 0.5112 0.0805 0.1232 131. (0.00048) RY ( 6) C 3 s( 0.00%)p 1.00( 54.50%)d 0.83( 45.50%) 0.0000 0.0002 0.0012 0.0029 0.0001 -0.0035 -0.0008 -0.1055 0.0075 0.7306 -0.0343 0.2440 -0.6038 -0.0911 -0.1463 132. (0.00026) RY ( 7) C 3 s( 51.54%)p 0.00( 0.20%)d 0.94( 48.26%) 0.0000 0.0021 0.6501 -0.3045 -0.0055 0.0185 0.0068 -0.0393 0.0010 -0.0069 0.4445 0.0643 0.0914 -0.5188 -0.0585 133. (0.00012) RY ( 8) C 3 s( 15.17%)p 0.84( 12.82%)d 4.75( 72.01%) 0.0000 0.0191 0.0328 0.3876 0.0120 -0.0609 0.0226 -0.3481 0.0032 -0.0514 -0.5308 -0.0805 0.0552 -0.6346 0.1616 134. (0.00007) RY ( 9) C 3 s( 75.32%)p 0.05( 3.62%)d 0.28( 21.06%) 135. (0.00000) RY (10) C 3 s( 0.81%)p 0.25( 0.20%)d99.99( 98.99%) 136. (0.00356) RY ( 1) C 4 s( 0.38%)p99.99( 92.82%)d17.84( 6.80%) 0.0000 0.0086 0.0607 -0.0070 0.0069 0.4732 -0.0216 -0.8307 -0.0030 -0.1169 -0.0772 -0.0121 0.0395 -0.2448 -0.0190 137. (0.00242) RY ( 2) C 4 s( 1.29%)p75.46( 97.50%)d 0.94( 1.21%) 0.0000 0.0033 0.1136 -0.0012 0.0249 -0.8611 -0.0065 -0.4775 -0.0008 -0.0698 -0.0966 -0.0149 -0.0063 0.0496 -0.0068 138. (0.00084) RY ( 3) C 4 s( 0.00%)p 1.00( 47.72%)d 1.10( 52.28%) 0.0000 0.0000 0.0035 0.0018 0.0001 0.0010 0.0015 0.0964 -0.0101 -0.6840 -0.0936 0.6637 0.2596 0.0352 0.0697 139. (0.00064) RY ( 4) C 4 s( 0.01%)p 1.00( 49.96%)d 1.00( 50.04%) 0.0000 0.0000 0.0069 0.0029 0.0001 -0.0020 0.0013 -0.0987 -0.0107 0.6998 -0.1019 0.6977 0.0540 0.0034 0.0185 140. (0.00021) RY ( 5) C 4 s( 93.60%)p 0.02( 2.23%)d 0.04( 4.18%) 0.0000 0.0021 0.9212 0.2954 0.0012 0.0663 -0.0150 0.1319 -0.0019 0.0154 -0.1931 -0.0354 -0.0047 -0.0459 0.0335 141. (0.00005) RY ( 6) C 4 s( 6.21%)p 0.12( 0.75%)d14.99( 93.04%) 142. (0.00004) RY ( 7) C 4 s( 77.89%)p 0.03( 2.04%)d 0.26( 20.07%) 143. (0.00002) RY ( 8) C 4 s( 0.10%)p24.78( 2.38%)d99.99( 97.53%) 144. (0.00002) RY ( 9) C 4 s( 19.71%)p 0.24( 4.72%)d 3.83( 75.57%) 145. (0.00000) RY (10) C 4 s( 0.89%)p 0.07( 0.07%)d99.99( 99.05%) 146. (0.00614) RY ( 1) C 5 s( 0.92%)p99.99( 96.94%)d 2.31( 2.14%) 0.0000 -0.0018 0.0957 -0.0093 -0.0064 -0.6131 0.0134 -0.7650 0.0020 -0.0899 0.1450 0.0177 0.0020 -0.0063 0.0020 147. (0.00471) RY ( 2) C 5 s( 1.00%)p93.16( 93.46%)d 5.51( 5.53%) 0.0000 -0.0086 0.0994 -0.0087 -0.0133 -0.7429 -0.0026 0.6132 -0.0009 0.0813 0.0659 0.0103 0.0265 -0.2230 0.0215 148. (0.00110) RY ( 3) C 5 s( 0.64%)p99.99( 88.95%)d16.25( 10.40%) 0.0000 0.0006 0.0784 0.0158 -0.0004 0.0063 0.0023 0.1140 -0.0110 -0.9362 -0.0218 0.1695 -0.2615 -0.0503 -0.0628 149. (0.00068) RY ( 4) C 5 s( 0.44%)p 9.08( 4.02%)d99.99( 95.53%) 0.0000 0.0003 0.0662 0.0067 0.0003 0.0073 -0.0005 0.0241 0.0058 -0.1989 -0.0587 0.3276 0.8835 0.1227 0.2211 150. (0.00051) RY ( 5) C 5 s( 91.42%)p 0.02( 1.44%)d 0.08( 7.14%) 0.0000 0.0020 0.9561 0.0059 0.0070 0.1024 0.0043 -0.0139 0.0025 0.0600 -0.2146 -0.1565 -0.0069 -0.0064 -0.0286 151. (0.00029) RY ( 6) C 5 s( 0.97%)p 6.79( 6.62%)d94.78( 92.41%) 0.0000 0.0002 0.0987 0.0039 0.0007 0.0121 0.0009 -0.0310 -0.0078 0.2549 -0.1260 0.9097 -0.2746 -0.0231 -0.0683 152. (0.00010) RY ( 7) C 5 s( 56.49%)p 0.04( 2.08%)d 0.73( 41.43%) 0.0000 0.0017 -0.0186 0.7513 -0.0066 0.1092 0.0065 -0.0930 0.0009 0.0107 0.0077 0.0026 0.0769 -0.6375 0.0438 153. (0.00009) RY ( 8) C 5 s( 7.88%)p 0.32( 2.49%)d11.38( 89.63%) 154. (0.00003) RY ( 9) C 5 s( 39.58%)p 0.10( 3.98%)d 1.43( 56.44%) 155. (0.00001) RY (10) C 5 s( 0.71%)p 0.12( 0.09%)d99.99( 99.20%) 156. (0.00459) RY ( 1) C 6 s( 0.11%)p99.99( 94.32%)d48.81( 5.57%) 0.0000 0.0086 0.0326 -0.0012 0.0203 0.8185 0.0230 0.5171 0.0031 0.0700 0.2308 0.0324 0.0094 -0.0288 -0.0209 157. (0.00303) RY ( 2) C 6 s( 0.31%)p99.99( 98.02%)d 5.33( 1.67%) 0.0000 -0.0121 0.0444 0.0319 -0.0282 0.5462 0.0154 -0.8158 0.0024 -0.1233 -0.0872 -0.0090 0.0077 -0.0946 0.0019 158. (0.00084) RY ( 3) C 6 s( 0.00%)p 1.00( 30.98%)d 2.23( 69.02%) 0.0000 0.0001 0.0025 0.0005 0.0001 -0.0062 -0.0016 0.0847 0.0099 -0.5500 -0.0799 0.5684 -0.5790 -0.0788 -0.1389 159. (0.00044) RY ( 4) C 6 s( 0.02%)p99.99( 63.13%)d99.99( 36.85%) 0.0000 0.0000 0.0130 0.0050 0.0003 0.0009 0.0004 -0.1135 -0.0001 0.7864 -0.0707 0.5742 -0.1757 -0.0386 -0.0382 160. (0.00014) RY ( 5) C 6 s( 71.48%)p 0.01( 1.05%)d 0.38( 27.47%) 0.0000 0.0057 0.8380 0.1120 0.0246 -0.0851 -0.0018 0.0516 0.0003 -0.0033 0.0122 -0.0191 0.0428 -0.5137 0.0920 161. (0.00007) RY ( 6) C 6 s( 27.01%)p 0.03( 0.68%)d 2.68( 72.31%) 162. (0.00003) RY ( 7) C 6 s( 58.99%)p 0.05( 2.89%)d 0.65( 38.12%) 163. (0.00002) RY ( 8) C 6 s( 41.17%)p 0.07( 3.06%)d 1.35( 55.77%) 164. (0.00001) RY ( 9) C 6 s( 0.09%)p66.53( 5.92%)d99.99( 93.99%) 165. (0.00000) RY (10) C 6 s( 0.87%)p 0.15( 0.13%)d99.99( 99.00%) 166. (0.00434) RY ( 1) C 7 s( 0.05%)p99.99( 94.32%)d99.99( 5.62%) 0.0000 -0.0118 -0.0062 0.0188 -0.0029 0.5843 -0.0340 -0.7678 -0.0047 -0.1053 0.1515 0.0215 -0.0294 0.1777 0.0189 167. (0.00293) RY ( 2) C 7 s( 0.04%)p99.99( 97.98%)d53.55( 1.98%) 0.0000 -0.0084 0.0114 0.0131 0.0368 -0.8054 0.0052 -0.5678 0.0009 -0.0853 0.1372 0.0191 -0.0053 0.0232 0.0099 168. (0.00060) RY ( 3) C 7 s( 0.00%)p 1.00( 53.41%)d 0.87( 46.59%) 0.0000 0.0000 -0.0001 0.0025 0.0000 -0.0045 -0.0016 -0.1025 0.0114 0.7235 0.0919 -0.6645 -0.1198 -0.0137 -0.0358 169. (0.00060) RY ( 4) C 7 s( 0.00%)p 1.00( 45.52%)d 1.20( 54.47%) 0.0000 0.0000 0.0017 0.0023 -0.0001 0.0040 -0.0004 0.0948 0.0029 -0.6680 0.0950 -0.6753 -0.2703 -0.0356 -0.0728 170. (0.00033) RY ( 5) C 7 s( 98.39%)p 0.00( 0.09%)d 0.02( 1.52%) 0.0000 0.0029 0.9775 0.1683 -0.0115 0.0225 0.0153 0.0057 0.0021 0.0022 0.0778 0.0119 0.0165 -0.0931 -0.0070 171. (0.00008) RY ( 6) C 7 s( 3.82%)p 0.53( 2.01%)d24.63( 94.17%) 172. (0.00004) RY ( 7) C 7 s( 94.15%)p 0.00( 0.04%)d 0.06( 5.81%) 173. (0.00003) RY ( 8) C 7 s( 0.06%)p17.34( 1.12%)d99.99( 98.82%) 174. (0.00001) RY ( 9) C 7 s( 3.45%)p 1.37( 4.73%)d26.63( 91.83%) 175. (0.00000) RY (10) C 7 s( 0.10%)p 9.39( 0.94%)d99.99( 98.96%) 176. (0.00628) RY ( 1) C 8 s( 2.23%)p43.18( 96.27%)d 0.67( 1.50%) 0.0000 0.0459 0.1202 0.0758 0.0204 -0.6405 -0.0215 0.7359 -0.0029 0.1003 -0.1039 -0.0142 -0.0084 0.0626 -0.0047 177. (0.00388) RY ( 2) C 8 s( 0.52%)p99.99( 93.09%)d12.29( 6.39%) 0.0000 -0.0128 0.0704 -0.0092 0.0113 0.7148 0.0045 0.6411 0.0008 0.0940 0.2240 0.0321 0.0078 -0.1068 0.0353 178. (0.00241) RY ( 3) C 8 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 0.0000 0.0000 0.0006 -0.0001 -0.0001 -0.0006 -0.0028 0.0008 0.0192 -0.0131 -0.1407 0.9865 -0.0778 -0.0171 -0.0105 179. (0.00140) RY ( 4) C 8 s( 38.70%)p 0.04( 1.44%)d 1.55( 59.86%) 0.0000 -0.0010 0.6201 0.0502 0.0172 0.1015 -0.0185 -0.0584 -0.0026 -0.0090 -0.5814 -0.0872 0.0531 -0.4970 0.0553 180. (0.00069) RY ( 5) C 8 s( 0.00%)p 1.00( 10.63%)d 8.40( 89.37%) 0.0000 0.0000 0.0017 0.0002 0.0000 -0.0017 -0.0016 -0.0457 0.0113 0.3227 -0.0166 0.0777 0.9056 0.1288 0.2251 181. (0.00054) RY ( 6) C 8 s( 26.98%)p 0.24( 6.41%)d 2.47( 66.60%) 0.0000 0.0134 0.5109 0.0928 0.0332 -0.2068 -0.0011 -0.1413 0.0001 -0.0174 0.7522 0.1039 0.0020 -0.2586 0.1501 182. (0.00034) RY ( 7) C 8 s( 0.00%)p 1.00( 89.35%)d 0.12( 10.65%) 0.0000 -0.0001 0.0008 0.0016 -0.0002 -0.0032 -0.0015 -0.1315 0.0109 0.9360 -0.0002 -0.0140 -0.3138 -0.0407 -0.0785 183. (0.00016) RY ( 8) C 8 s( 41.38%)p 0.03( 1.33%)d 1.38( 57.29%) 0.0000 -0.0087 0.5698 -0.2985 -0.0108 0.1078 0.0092 -0.0379 0.0012 -0.0083 -0.0485 -0.0017 -0.0774 0.7425 -0.1153 184. (0.00005) RY ( 9) C 8 s( 89.32%)p 0.02( 1.35%)d 0.10( 9.33%) 185. (0.00000) RY (10) C 8 s( 1.11%)p 0.08( 0.09%)d88.80( 98.80%) 186. (0.00186) RY ( 1) O 9 s( 0.00%)p 1.00( 93.08%)d 0.07( 6.92%) 0.0000 0.0000 -0.0003 0.0009 0.0000 0.0050 0.0006 0.1392 -0.0039 -0.9547 -0.0372 0.2603 -0.0005 -0.0016 0.0024 187. (0.00142) RY ( 2) O 9 s( 3.69%)p24.87( 91.70%)d 1.25( 4.62%) 0.0000 0.0038 0.1916 -0.0122 0.0018 -0.0392 0.0042 0.9468 0.0006 0.1375 -0.1825 -0.0280 0.0117 -0.1087 0.0118 188. (0.00010) RY ( 3) O 9 s( 27.94%)p 2.44( 68.08%)d 0.14( 3.98%) 0.0000 -0.0087 0.4618 -0.2570 -0.0164 0.8243 -0.0064 -0.0300 -0.0010 -0.0006 0.0957 0.0128 -0.0459 0.1259 0.1119 189. (0.00004) RY ( 4) O 9 s( 32.32%)p 0.24( 7.84%)d 1.85( 59.84%) 190. (0.00003) RY ( 5) O 9 s( 49.48%)p 0.56( 27.59%)d 0.46( 22.93%) 191. (0.00001) RY ( 6) O 9 s( 2.54%)p 0.16( 0.41%)d38.21( 97.05%) 192. (0.00001) RY ( 7) O 9 s( 29.93%)p 0.10( 2.87%)d 2.24( 67.20%) 193. (0.00000) RY ( 8) O 9 s( 31.76%)p 0.06( 1.75%)d 2.09( 66.50%) 194. (0.00000) RY ( 9) O 9 s( 0.12%)p59.26( 6.85%)d99.99( 93.03%) 195. (0.00000) RY (10) O 9 s( 22.27%)p 0.02( 0.42%)d 3.47( 77.31%) 196. (0.00191) RY ( 1) H 10 s(100.00%) 0.0086 1.0000 197. (0.00091) RY ( 1) H 11 s(100.00%) -0.0020 1.0000 198. (0.00119) RY ( 1) H 12 s(100.00%) -0.0029 1.0000 199. (0.00599) RY ( 1) C 13 s( 23.22%)p 2.98( 69.10%)d 0.33( 7.68%) 0.0000 0.0315 0.4793 0.0385 -0.0250 0.3282 -0.0402 0.7522 -0.0003 0.1231 0.0955 0.0098 0.0199 -0.2590 0.0101 200. (0.00444) RY ( 2) C 13 s( 28.03%)p 1.77( 49.54%)d 0.80( 22.43%) 0.0000 -0.0105 0.5257 -0.0623 0.0186 0.3211 -0.0380 -0.6238 0.0000 -0.0369 -0.0462 -0.0020 0.0476 -0.4688 0.0119 201. (0.00146) RY ( 3) C 13 s( 10.79%)p 7.55( 81.43%)d 0.72( 7.78%) 0.0000 -0.0042 0.3223 0.0633 -0.0026 -0.6512 -0.0065 0.1240 -0.0103 -0.6121 -0.1138 -0.1612 0.0048 -0.1968 0.0078 202. (0.00104) RY ( 4) C 13 s( 3.39%)p 4.83( 16.40%)d23.64( 80.21%) 0.0000 -0.0030 0.1833 0.0184 -0.0008 -0.3187 -0.0091 -0.0067 0.0307 0.2476 -0.1991 0.8457 0.2149 0.0137 0.0296 203. (0.00059) RY ( 5) C 13 s( 11.02%)p 5.61( 61.84%)d 2.46( 27.13%) 0.0000 -0.0031 0.3083 0.1233 -0.0065 -0.3828 -0.0095 -0.0705 -0.0114 0.6832 -0.2220 -0.4247 -0.1660 0.1136 -0.0347 204. (0.00012) RY ( 6) C 13 s( 34.88%)p 0.18( 6.23%)d 1.69( 58.89%) 0.0000 0.0128 0.4577 -0.3731 -0.0207 0.1476 -0.0112 -0.0465 0.0035 -0.1945 -0.0381 -0.0027 -0.0129 0.7476 0.1682 205. (0.00007) RY ( 7) C 13 s( 34.90%)p 0.35( 12.25%)d 1.51( 52.84%) 206. (0.00002) RY ( 8) C 13 s( 38.70%)p 0.04( 1.66%)d 1.54( 59.64%) 207. (0.00001) RY ( 9) C 13 s( 11.33%)p 0.12( 1.33%)d 7.71( 87.34%) 208. (0.00000) RY (10) C 13 s( 3.65%)p 0.18( 0.67%)d26.23( 95.68%) 209. (0.00535) RY ( 1) N 14 s( 8.81%)p10.05( 88.55%)d 0.30( 2.64%) 0.0000 0.0080 0.2962 0.0172 -0.0091 -0.3429 0.0286 0.8688 0.0022 -0.1104 -0.0648 -0.0020 0.0040 -0.1408 0.0484 210. (0.00245) RY ( 2) N 14 s( 0.76%)p99.99( 96.71%)d 3.31( 2.53%) 0.0000 0.0064 0.0872 0.0006 0.0093 -0.6973 0.0102 -0.2210 -0.0039 0.6571 0.0706 -0.1348 -0.0301 -0.0159 0.0311 211. (0.00094) RY ( 3) N 14 s( 0.65%)p99.99( 84.69%)d22.52( 14.66%) 0.0000 0.0024 0.0705 -0.0393 0.0174 -0.5684 0.0105 -0.3112 0.0035 -0.6531 0.0937 0.3541 0.0436 0.0907 0.0483 212. (0.00031) RY ( 4) N 14 s( 15.29%)p 0.78( 11.96%)d 4.76( 72.75%) 0.0000 0.0103 0.3892 -0.0355 0.0314 -0.0343 0.0097 -0.2151 0.0154 -0.2662 -0.4531 -0.7079 -0.0998 0.0307 0.1009 213. (0.00015) RY ( 5) N 14 s( 43.63%)p 0.26( 11.25%)d 1.03( 45.12%) 0.0000 0.0050 0.6547 -0.0875 0.0122 0.2081 0.0200 -0.1164 -0.0088 0.2346 -0.3170 0.5352 0.0291 0.1653 0.1901 214. (0.00006) RY ( 6) N 14 s( 20.98%)p 0.14( 2.83%)d 3.63( 76.18%) 215. (0.00002) RY ( 7) N 14 s( 12.01%)p 0.28( 3.36%)d 7.05( 84.63%) 216. (0.00001) RY ( 8) N 14 s( 17.31%)p 0.02( 0.31%)d 4.76( 82.38%) 217. (0.00000) RY ( 9) N 14 s( 63.70%)p 0.01( 0.68%)d 0.56( 35.62%) 218. (0.00000) RY (10) N 14 s( 16.88%)p 0.02( 0.33%)d 4.90( 82.79%) 219. (0.00652) RY ( 1) C 15 s( 1.60%)p54.87( 87.92%)d 6.54( 10.48%) 0.0000 0.0218 0.1200 0.0337 -0.0121 -0.9310 -0.0182 0.0566 -0.0050 -0.0937 -0.3060 -0.0361 0.0848 -0.0150 -0.0494 220. (0.00524) RY ( 2) C 15 s( 0.84%)p99.99( 98.31%)d 1.02( 0.85%) 0.0000 -0.0212 0.0650 -0.0607 -0.0170 -0.0565 0.0101 -0.9667 -0.0115 0.2116 -0.0579 -0.0009 -0.0173 -0.0683 0.0150 221. (0.00188) RY ( 3) C 15 s( 32.22%)p 1.36( 43.75%)d 0.75( 24.03%) 0.0000 -0.0054 0.5668 0.0305 0.0080 0.1956 -0.0194 -0.0720 -0.0054 -0.6273 -0.1737 -0.2065 -0.0401 -0.3944 0.1018 222. (0.00121) RY ( 4) C 15 s( 21.86%)p 0.95( 20.70%)d 2.63( 57.44%) 0.0000 0.0048 0.4673 0.0138 0.0096 0.0505 -0.0076 0.1522 0.0102 0.4255 -0.1948 0.6663 -0.1820 -0.2398 0.0431 223. (0.00073) RY ( 5) C 15 s( 0.98%)p11.74( 11.53%)d89.08( 87.49%) 0.0000 0.0015 0.0559 0.0818 0.0036 0.0442 -0.0039 0.0827 -0.0106 0.3261 0.0734 -0.2920 0.3602 -0.5042 -0.6327 224. (0.00058) RY ( 6) C 15 s( 2.90%)p 8.54( 24.73%)d25.00( 72.38%) 0.0000 0.0021 0.0423 0.1648 0.0066 0.0843 0.0035 0.1280 0.0006 0.4730 -0.3809 -0.5619 -0.0947 -0.0597 0.5004 225. (0.00019) RY ( 7) C 15 s( 39.58%)p 0.15( 5.89%)d 1.38( 54.52%) 0.0000 0.0092 0.6069 -0.1658 0.0114 -0.1352 0.0057 0.0418 -0.0065 0.1968 0.6006 -0.2294 0.0927 0.3403 0.0869 226. (0.00007) RY ( 8) C 15 s( 53.68%)p 0.06( 3.46%)d 0.80( 42.86%) 227. (0.00004) RY ( 9) C 15 s( 45.74%)p 0.08( 3.63%)d 1.11( 50.63%) 228. (0.00000) RY (10) C 15 s( 0.74%)p 0.18( 0.14%)d99.99( 99.12%) 229. (0.00491) RY ( 1) C 16 s( 0.05%)p99.99( 94.86%)d99.99( 5.09%) 0.0000 -0.0108 0.0110 0.0150 0.0043 0.5379 -0.0260 -0.6939 0.0174 0.4205 0.1049 -0.0878 0.0906 0.1548 -0.0066 230. (0.00294) RY ( 2) C 16 s( 0.14%)p99.99( 98.32%)d10.92( 1.54%) 0.0000 0.0099 0.0361 -0.0035 -0.0350 0.8296 0.0020 0.3963 0.0097 -0.3697 -0.1092 0.0572 0.0083 -0.0025 -0.0112 231. (0.00066) RY ( 3) C 16 s( 0.13%)p99.99( 81.36%)d99.99( 18.51%) 0.0000 0.0010 0.0367 0.0003 0.0037 0.0845 0.0064 0.5149 0.0059 0.7357 0.2003 0.2581 0.0676 -0.0266 -0.2703 232. (0.00058) RY ( 4) C 16 s( 0.01%)p99.99( 15.90%)d99.99( 84.09%) 0.0000 0.0004 0.0036 0.0107 -0.0005 0.0343 -0.0041 0.2208 -0.0071 0.3301 -0.4520 -0.7029 0.0503 -0.1336 0.3496 233. (0.00031) RY ( 5) C 16 s( 93.10%)p 0.00( 0.17%)d 0.07( 6.73%) 0.0000 0.0038 0.9489 0.1746 -0.0150 -0.0149 0.0126 -0.0202 -0.0073 -0.0258 0.1702 -0.0615 -0.0854 -0.1465 0.0760 234. (0.00009) RY ( 6) C 16 s( 5.67%)p 0.32( 1.83%)d16.32( 92.51%) 235. (0.00004) RY ( 7) C 16 s( 97.47%)p 0.00( 0.18%)d 0.02( 2.35%) 236. (0.00002) RY ( 8) C 16 s( 0.01%)p 1.00( 2.65%)d36.70( 97.34%) 237. (0.00001) RY ( 9) C 16 s( 2.51%)p 1.92( 4.82%)d36.90( 92.67%) 238. (0.00000) RY (10) C 16 s( 0.97%)p 0.08( 0.08%)d99.99( 98.95%) 239. (0.00460) RY ( 1) C 17 s( 0.05%)p99.99( 92.96%)d99.99( 6.99%) 0.0000 0.0122 0.0191 -0.0016 0.0227 0.6656 0.0177 0.5215 -0.0150 -0.4621 0.2106 -0.1451 -0.0574 -0.0113 0.0324 240. (0.00226) RY ( 2) C 17 s( 0.10%)p99.99( 98.02%)d19.17( 1.88%) 0.0000 -0.0098 0.0112 0.0276 -0.0227 0.6965 0.0212 -0.6479 -0.0077 0.2725 -0.0094 0.0263 -0.0666 -0.1134 0.0275 241. (0.00066) RY ( 3) C 17 s( 0.04%)p99.99( 6.05%)d99.99( 93.92%) 0.0000 0.0003 0.0146 0.0121 0.0024 0.0354 0.0058 0.1322 0.0102 0.2039 -0.2773 -0.6062 0.3793 -0.4713 -0.3590 242. (0.00043) RY ( 4) C 17 s( 2.65%)p31.86( 84.58%)d 4.81( 12.77%) 0.0000 0.0001 0.1502 0.0632 0.0036 0.1467 -0.0007 0.4922 0.0001 0.7629 0.1734 0.2897 -0.0699 0.0235 -0.0906 243. (0.00017) RY ( 5) C 17 s( 80.52%)p 0.04( 2.85%)d 0.21( 16.63%) 0.0000 0.0046 0.8721 0.2111 0.0203 -0.0900 -0.0002 -0.0469 -0.0039 -0.1334 -0.0255 0.0439 -0.1375 -0.3349 0.1806 244. (0.00008) RY ( 6) C 17 s( 17.74%)p 0.08( 1.48%)d 4.55( 80.77%) 245. (0.00003) RY ( 7) C 17 s( 93.26%)p 0.01( 0.49%)d 0.07( 6.24%) 246. (0.00001) RY ( 8) C 17 s( 3.52%)p 1.79( 6.29%)d25.64( 90.20%) 247. (0.00000) RY ( 9) C 17 s( 0.84%)p 2.78( 2.33%)d99.99( 96.83%) 248. (0.00000) RY (10) C 17 s( 1.35%)p 3.80( 5.11%)d69.52( 93.54%) 249. (0.00436) RY ( 1) C 18 s( 2.64%)p34.37( 90.86%)d 2.46( 6.50%) 0.0000 -0.0084 0.1624 0.0000 -0.0191 -0.9150 0.0051 0.2610 0.0006 0.0539 0.1022 -0.0169 -0.1037 -0.1921 0.0811 250. (0.00311) RY ( 2) C 18 s( 0.00%)p 1.00( 96.25%)d 0.04( 3.75%) 0.0000 0.0003 0.0056 -0.0017 0.0036 -0.1864 0.0151 -0.7748 -0.0114 0.5718 0.1399 -0.1086 0.0243 0.0742 0.0074 251. (0.00186) RY ( 3) C 18 s( 1.19%)p75.55( 90.13%)d 7.27( 8.68%) 0.0000 0.0015 0.1091 -0.0044 -0.0016 -0.1750 -0.0079 -0.5257 -0.0121 -0.7708 0.1561 0.2394 -0.0238 0.0669 -0.0071 252. (0.00063) RY ( 4) C 18 s( 0.01%)p13.41( 0.14%)d99.99( 99.85%) 0.0000 0.0001 0.0077 0.0068 -0.0013 0.0073 -0.0043 0.0122 -0.0096 0.0331 0.2295 0.1095 0.3343 -0.4114 -0.8079 253. (0.00024) RY ( 5) C 18 s( 0.15%)p25.78( 3.80%)d99.99( 96.05%) 0.0000 0.0004 0.0384 0.0013 -0.0045 0.0436 -0.0202 0.1567 0.0138 -0.1046 0.7214 -0.5359 0.1433 0.3639 0.0051 254. (0.00017) RY ( 6) C 18 s( 50.51%)p 0.12( 6.26%)d 0.86( 43.23%) 0.0000 0.0005 0.7011 -0.1165 0.0085 0.0731 -0.0062 0.1278 -0.0072 0.2020 0.0963 0.4795 0.0252 0.4276 -0.0983 255. (0.00014) RY ( 7) C 18 s( 27.27%)p 0.12( 3.32%)d 2.55( 69.41%) 0.0000 -0.0006 0.5107 -0.1092 0.0079 -0.0282 0.0044 -0.1016 0.0080 -0.1480 -0.5074 -0.5940 0.2681 -0.0218 -0.1067 256. (0.00005) RY ( 8) C 18 s( 92.16%)p 0.01( 1.24%)d 0.07( 6.60%) 257. (0.00001) RY ( 9) C 18 s( 24.40%)p 0.30( 7.28%)d 2.80( 68.32%) 258. (0.00000) RY (10) C 18 s( 1.72%)p 0.48( 0.83%)d56.58( 97.45%) 259. (0.00472) RY ( 1) C 19 s( 0.03%)p99.99( 93.16%)d99.99( 6.80%) 0.0000 0.0122 0.0131 -0.0051 0.0134 0.3149 -0.0255 -0.7783 0.0154 0.4750 -0.1116 0.1090 -0.1077 -0.1784 0.0162 260. (0.00237) RY ( 2) C 19 s( 0.11%)p99.99( 98.15%)d15.40( 1.74%) 0.0000 0.0095 0.0229 -0.0227 0.0303 -0.9169 0.0061 -0.1732 -0.0116 0.3311 -0.0730 0.0573 0.0540 0.0664 -0.0381 261. (0.00066) RY ( 3) C 19 s( 0.15%)p13.02( 1.92%)d99.99( 97.93%) 0.0000 -0.0002 0.0384 0.0021 0.0015 -0.0081 0.0040 -0.0675 0.0083 -0.1205 0.5260 0.6974 -0.0237 0.0316 -0.4634 262. (0.00051) RY ( 4) C 19 s( 4.55%)p19.33( 88.01%)d 1.63( 7.44%) 0.0000 0.0004 0.2060 0.0555 0.0045 0.1695 -0.0003 0.5323 0.0032 0.7536 0.1262 0.1491 -0.1160 0.0907 0.1206 263. (0.00022) RY ( 5) C 19 s( 81.35%)p 0.05( 4.18%)d 0.18( 14.47%) 0.0000 0.0042 0.8864 0.1668 0.0174 -0.0730 -0.0120 -0.0992 0.0034 -0.1618 0.2028 -0.1669 -0.0499 -0.2529 0.0963 264. (0.00007) RY ( 6) C 19 s( 13.60%)p 0.12( 1.64%)d 6.23( 84.76%) 265. (0.00003) RY ( 7) C 19 s( 89.82%)p 0.01( 0.79%)d 0.10( 9.40%) 266. (0.00001) RY ( 8) C 19 s( 7.91%)p 0.75( 5.95%)d10.89( 86.14%) 267. (0.00000) RY ( 9) C 19 s( 1.64%)p 3.49( 5.71%)d56.66( 92.66%) 268. (0.00000) RY (10) C 19 s( 0.90%)p 0.72( 0.65%)d99.99( 98.44%) 269. (0.00392) RY ( 1) C 20 s( 0.10%)p99.99( 92.96%)d67.13( 6.94%) 0.0000 0.0125 0.0195 0.0223 -0.0229 -0.5528 -0.0133 -0.6147 0.0129 0.4953 0.2046 -0.1586 -0.0349 0.0275 0.0196 270. (0.00254) RY ( 2) C 20 s( 0.45%)p99.99( 98.35%)d 2.66( 1.20%) 0.0000 -0.0109 0.0653 -0.0104 0.0167 -0.8061 -0.0265 0.5029 0.0072 -0.2826 0.0241 0.0222 -0.0708 -0.0709 0.0294 271. (0.00068) RY ( 3) C 20 s( 17.60%)p 1.10( 19.33%)d 3.58( 63.07%) 0.0000 0.0005 0.4143 -0.0663 -0.0134 0.0132 -0.0047 -0.2774 -0.0076 -0.3404 0.3008 0.5467 -0.3057 0.3051 0.2342 272. (0.00059) RY ( 4) C 20 s( 2.81%)p22.78( 63.93%)d11.85( 33.26%) 0.0000 -0.0013 0.1671 -0.0114 -0.0068 -0.0626 0.0045 -0.4654 0.0011 -0.6471 -0.1140 -0.2685 0.2170 -0.3248 -0.3080 273. (0.00039) RY ( 5) C 20 s( 71.92%)p 0.18( 13.30%)d 0.21( 14.78%) 0.0000 0.0043 0.8367 -0.1385 -0.0180 0.1066 -0.0017 0.1858 0.0036 0.2946 -0.0627 -0.2069 -0.0355 -0.3125 0.0463 274. (0.00007) RY ( 6) C 20 s( 11.08%)p 0.08( 0.92%)d 7.95( 88.01%) 275. (0.00003) RY ( 7) C 20 s( 87.05%)p 0.00( 0.12%)d 0.15( 12.83%) 276. (0.00002) RY ( 8) C 20 s( 5.39%)p 1.06( 5.69%)d16.51( 88.93%) 277. (0.00001) RY ( 9) C 20 s( 1.72%)p 3.09( 5.32%)d54.10( 92.96%) 278. (0.00000) RY (10) C 20 s( 1.95%)p 0.12( 0.24%)d50.13( 97.81%) 279. (0.00102) RY ( 1) H 21 s(100.00%) -0.0020 1.0000 280. (0.00090) RY ( 1) H 22 s(100.00%) -0.0020 1.0000 281. (0.00272) RY ( 1) C 23 s( 0.00%)p 1.00( 94.79%)d 0.05( 5.21%) 0.0000 0.0005 0.0008 -0.0005 -0.0037 -0.1825 -0.0161 -0.7801 0.0113 0.5529 -0.1554 0.1246 -0.0219 -0.1028 -0.0367 282. (0.00063) RY ( 2) C 23 s( 0.06%)p99.99( 46.25%)d99.99( 53.69%) 0.0000 0.0028 0.0198 -0.0147 -0.0030 -0.0370 -0.0108 -0.3855 -0.0161 -0.5587 -0.3417 -0.6076 -0.0252 -0.2244 -0.0077 283. (0.00023) RY ( 3) C 23 s( 23.59%)p 3.15( 74.38%)d 0.09( 2.03%) 0.0000 0.0122 0.4751 -0.1002 -0.0199 0.8366 0.0048 -0.2074 0.0009 -0.0191 0.0842 0.0804 -0.0787 -0.0226 0.0008 284. (0.00003) RY ( 4) C 23 s( 15.45%)p 2.57( 39.73%)d 2.90( 44.81%) 285. (0.00001) RY ( 5) C 23 s( 47.42%)p 0.45( 21.13%)d 0.66( 31.45%) 286. (0.00001) RY ( 6) C 23 s( 9.79%)p 0.33( 3.19%)d 8.89( 87.02%) 287. (0.00001) RY ( 7) C 23 s( 55.11%)p 0.30( 16.37%)d 0.52( 28.52%) 288. (0.00000) RY ( 8) C 23 s( 4.79%)p 0.72( 3.46%)d19.17( 91.76%) 289. (0.00000) RY ( 9) C 23 s( 40.72%)p 0.02( 0.80%)d 1.44( 58.48%) 290. (0.00000) RY (10) C 23 s( 3.08%)p 0.05( 0.17%)d31.42( 96.76%) 291. (0.00081) RY ( 1) H 24 s(100.00%) -0.0013 1.0000 292. (0.00071) RY ( 1) H 25 s(100.00%) -0.0005 1.0000 293. (0.00070) RY ( 1) H 26 s(100.00%) -0.0005 1.0000 294. (0.00086) RY ( 1) H 27 s(100.00%) -0.0019 1.0000 295. (0.00114) RY ( 1) H 28 s(100.00%) -0.0022 1.0000 296. (0.00317) RY ( 1) H 29 s(100.00%) -0.0094 1.0000 297. (0.00101) RY ( 1) H 30 s(100.00%) -0.0021 1.0000 298. (0.00035) RY ( 1) H 31 s(100.00%) -0.0008 1.0000 299. (0.00144) RY ( 1) H 32 s(100.00%) -0.0038 1.0000 300. (0.00144) RY ( 1) H 33 s(100.00%) -0.0038 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 =============================================================================== 19. LP ( 1) O 2 -- -- 92.4 342.1 -- -- -- -- 20. LP ( 2) O 2 -- -- 8.3 266.4 -- -- -- -- 21. LP ( 1) O 9 -- -- 97.1 295.7 -- -- -- -- 22. LP ( 2) O 9 -- -- 7.7 265.5 -- -- -- -- 23. LP ( 1) N 14 -- -- 93.6 279.8 -- -- -- -- 26. BD ( 1) C 1- H 32 140.8 145.4 142.0 146.7 1.4 -- -- -- 27. BD ( 1) C 1- H 33 32.9 167.2 32.2 169.4 1.4 -- -- -- 28. BD ( 1) O 2- C 3 95.4 220.3 -- -- -- 84.3 42.7 2.3 29. BD ( 1) C 3- C 4 88.4 166.9 88.0 163.4 3.5 91.3 349.1 2.2 30. BD ( 2) C 3- C 4 88.4 166.9 172.1 93.3 89.4 8.5 273.7 89.1 31. BD ( 1) C 3- C 8 97.6 287.1 97.4 289.9 2.7 82.4 104.3 2.8 32. BD ( 1) C 4- C 5 96.0 226.7 -- -- -- 83.9 47.8 1.1 34. BD ( 1) C 5- C 6 97.6 287.4 97.7 286.1 1.3 -- -- -- 35. BD ( 2) C 5- C 6 97.6 287.4 172.4 87.5 89.6 7.2 269.1 89.2 36. BD ( 1) C 5- C 13 87.9 166.2 -- -- -- 91.9 345.1 1.2 37. BD ( 1) C 6- C 7 91.5 346.9 91.8 345.5 1.4 88.7 168.3 1.4 39. BD ( 1) C 7- C 8 84.0 46.6 84.1 45.3 1.3 96.3 230.1 3.5 40. BD ( 2) C 7- C 8 84.0 46.6 7.2 269.3 89.3 172.3 93.7 89.3 43. BD ( 1) O 9- H 10 82.8 59.4 83.1 55.1 4.3 -- -- -- 44. BD ( 1) C 13- N 14 94.0 223.5 101.7 224.3 7.7 93.4 41.0 7.9 45. BD ( 2) C 13- N 14 94.0 223.5 13.9 244.2 81.0 4.4 14.0 82.1 46. BD ( 1) C 13- H 29 82.7 102.1 83.2 104.0 1.9 -- -- -- 47. BD ( 1) N 14- C 15 89.2 162.6 89.4 163.7 1.1 -- -- -- 48. BD ( 1) C 15- C 16 60.4 220.6 60.3 223.2 2.2 119.8 39.4 1.1 49. BD ( 1) C 15- C 20 118.5 111.8 117.8 108.0 3.4 60.4 294.1 2.3 50. BD ( 2) C 15- C 20 118.5 111.8 147.8 251.0 87.2 142.4 254.2 87.3 51. BD ( 1) C 16- C 17 87.6 164.6 86.4 165.8 1.7 91.4 343.5 1.5 52. BD ( 2) C 16- C 17 87.6 164.6 146.0 249.7 89.3 145.9 252.9 88.9 54. BD ( 1) C 17- C 18 117.8 112.1 117.1 113.0 1.0 61.3 290.6 1.6 56. BD ( 1) C 18- C 19 120.6 39.8 120.6 41.7 1.6 59.1 218.5 1.1 57. BD ( 2) C 18- C 19 120.6 39.8 145.9 254.6 88.5 143.6 252.1 88.8 59. BD ( 1) C 19- C 20 92.1 345.4 93.1 346.5 1.5 88.7 164.3 1.4 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 19. LP ( 1) O 2 66. BD*( 1) C 1- H 31 2.19 1.12 0.044 19. LP ( 1) O 2 67. BD*( 1) C 1- H 32 1.25 1.09 0.033 19. LP ( 1) O 2 68. BD*( 1) C 1- H 33 1.27 1.09 0.033 19. LP ( 1) O 2 70. BD*( 1) C 3- C 4 7.69 1.23 0.087 19. LP ( 1) O 2 72. BD*( 1) C 3- C 8 1.31 1.19 0.035 19. LP ( 1) O 2 84. BD*( 1) O 9- H 10 3.71 1.10 0.057 19. LP ( 1) O 2 106. RY ( 1) C 1 1.56 1.77 0.047 19. LP ( 1) O 2 126. RY ( 1) C 3 1.71 1.64 0.047 19. LP ( 1) O 2 127. RY ( 2) C 3 0.88 1.92 0.037 20. LP ( 2) O 2 67. BD*( 1) C 1- H 32 6.64 0.90 0.069 20. LP ( 2) O 2 68. BD*( 1) C 1- H 33 6.59 0.90 0.069 20. LP ( 2) O 2 71. BD*( 2) C 3- C 4 35.82 0.46 0.114 20. LP ( 2) O 2 108. RY ( 3) C 1 1.63 2.39 0.056 20. LP ( 2) O 2 128. RY ( 3) C 3 2.55 2.36 0.069 21. LP ( 1) O 9 72. BD*( 1) C 3- C 8 7.27 1.20 0.084 21. LP ( 1) O 9 80. BD*( 1) C 7- C 8 0.61 1.24 0.024 21. LP ( 1) O 9 176. RY ( 1) C 8 2.41 1.59 0.055 21. LP ( 1) O 9 179. RY ( 4) C 8 0.76 2.67 0.040 22. LP ( 2) O 9 81. BD*( 2) C 7- C 8 40.98 0.45 0.121 22. LP ( 2) O 9 178. RY ( 3) C 8 2.63 2.40 0.071 23. LP ( 1) N 14 77. BD*( 1) C 5- C 13 4.43 0.91 0.057 23. LP ( 1) N 14 79. BD*( 1) C 6- H 12 0.62 0.94 0.022 23. LP ( 1) N 14 87. BD*( 1) C 13- H 29 14.88 0.86 0.101 23. LP ( 1) N 14 89. BD*( 1) C 15- C 16 1.07 1.01 0.029 23. LP ( 1) N 14 90. BD*( 1) C 15- C 20 7.03 1.00 0.075 23. LP ( 1) N 14 91. BD*( 2) C 15- C 20 7.51 0.43 0.051 23. LP ( 1) N 14 199. RY ( 1) C 13 4.00 1.45 0.068 23. LP ( 1) N 14 200. RY ( 2) C 13 1.04 1.76 0.038 23. LP ( 1) N 14 215. RY ( 7) N 14 0.54 2.64 0.034 23. LP ( 1) N 14 219. RY ( 1) C 15 2.57 1.63 0.058 23. LP ( 1) N 14 221. RY ( 3) C 15 0.62 1.67 0.029 24. BD ( 1) C 1- O 2 72. BD*( 1) C 3- C 8 2.68 1.44 0.056 24. BD ( 1) C 1- O 2 126. RY ( 1) C 3 0.68 1.89 0.032 24. BD ( 1) C 1- O 2 127. RY ( 2) C 3 1.35 2.17 0.048 25. BD ( 1) C 1- H 31 69. BD*( 1) O 2- C 3 3.27 1.01 0.051 25. BD ( 1) C 1- H 31 117. RY ( 2) O 2 0.78 1.84 0.034 26. BD ( 1) C 1- H 32 116. RY ( 1) O 2 0.79 1.70 0.033 27. BD ( 1) C 1- H 33 116. RY ( 1) O 2 0.76 1.70 0.032 28. BD ( 1) O 2- C 3 66. BD*( 1) C 1- H 31 0.90 1.42 0.032 28. BD ( 1) O 2- C 3 70. BD*( 1) C 3- C 4 0.68 1.53 0.029 28. BD ( 1) O 2- C 3 73. BD*( 1) C 4- C 5 0.99 1.53 0.035 28. BD ( 1) O 2- C 3 80. BD*( 1) C 7- C 8 1.62 1.53 0.044 28. BD ( 1) O 2- C 3 107. RY ( 2) C 1 1.21 1.62 0.040 28. BD ( 1) O 2- C 3 177. RY ( 2) C 8 0.60 1.99 0.031 29. BD ( 1) C 3- C 4 72. BD*( 1) C 3- C 8 3.21 1.30 0.058 29. BD ( 1) C 3- C 4 73. BD*( 1) C 4- C 5 2.56 1.33 0.052 29. BD ( 1) C 3- C 4 74. BD*( 1) C 4- H 30 1.48 1.23 0.038 29. BD ( 1) C 3- C 4 77. BD*( 1) C 5- C 13 2.63 1.25 0.051 29. BD ( 1) C 3- C 4 83. BD*( 1) C 8- O 9 2.78 1.14 0.050 29. BD ( 1) C 3- C 4 147. RY ( 2) C 5 2.60 2.05 0.065 29. BD ( 1) C 3- C 4 177. RY ( 2) C 8 1.63 1.80 0.048 30. BD ( 2) C 3- C 4 76. BD*( 2) C 5- C 6 24.41 0.39 0.087 30. BD ( 2) C 3- C 4 81. BD*( 2) C 7- C 8 26.38 0.38 0.089 30. BD ( 2) C 3- C 4 116. RY ( 1) O 2 1.17 1.43 0.036 30. BD ( 2) C 3- C 4 148. RY ( 3) C 5 1.10 1.20 0.032 30. BD ( 2) C 3- C 4 180. RY ( 5) C 8 0.93 2.14 0.040 31. BD ( 1) C 3- C 8 65. BD*( 1) C 1- O 2 2.84 1.05 0.049 31. BD ( 1) C 3- C 8 70. BD*( 1) C 3- C 4 2.78 1.34 0.054 31. BD ( 1) C 3- C 8 74. BD*( 1) C 4- H 30 2.27 1.23 0.047 31. BD ( 1) C 3- C 8 80. BD*( 1) C 7- C 8 2.22 1.34 0.049 31. BD ( 1) C 3- C 8 82. BD*( 1) C 7- H 11 1.85 1.26 0.043 31. BD ( 1) C 3- C 8 117. RY ( 2) O 2 0.87 1.95 0.037 31. BD ( 1) C 3- C 8 137. RY ( 2) C 4 1.13 1.64 0.038 31. BD ( 1) C 3- C 8 166. RY ( 1) C 7 1.48 1.97 0.048 31. BD ( 1) C 3- C 8 187. RY ( 2) O 9 0.68 1.96 0.033 32. BD ( 1) C 4- C 5 69. BD*( 1) O 2- C 3 5.27 1.09 0.068 32. BD ( 1) C 4- C 5 70. BD*( 1) C 3- C 4 2.56 1.30 0.051 32. BD ( 1) C 4- C 5 74. BD*( 1) C 4- H 30 1.59 1.19 0.039 32. BD ( 1) C 4- C 5 75. BD*( 1) C 5- C 6 3.01 1.31 0.056 32. BD ( 1) C 4- C 5 77. BD*( 1) C 5- C 13 1.54 1.21 0.039 32. BD ( 1) C 4- C 5 79. BD*( 1) C 6- H 12 1.92 1.23 0.043 32. BD ( 1) C 4- C 5 85. BD*( 1) C 13- N 14 1.41 1.37 0.039 32. BD ( 1) C 4- C 5 127. RY ( 2) C 3 1.95 1.98 0.056 32. BD ( 1) C 4- C 5 156. RY ( 1) C 6 0.85 1.96 0.036 32. BD ( 1) C 4- C 5 199. RY ( 1) C 13 0.78 1.75 0.033 32. BD ( 1) C 4- C 5 200. RY ( 2) C 13 0.52 2.06 0.029 33. BD ( 1) C 4- H 30 69. BD*( 1) O 2- C 3 1.06 1.00 0.029 33. BD ( 1) C 4- H 30 70. BD*( 1) C 3- C 4 0.81 1.21 0.028 33. BD ( 1) C 4- H 30 72. BD*( 1) C 3- C 8 4.07 1.17 0.062 33. BD ( 1) C 4- H 30 73. BD*( 1) C 4- C 5 0.89 1.20 0.029 33. BD ( 1) C 4- H 30 75. BD*( 1) C 5- C 6 3.77 1.22 0.060 33. BD ( 1) C 4- H 30 147. RY ( 2) C 5 1.27 1.92 0.044 34. BD ( 1) C 5- C 6 73. BD*( 1) C 4- C 5 2.98 1.29 0.055 34. BD ( 1) C 5- C 6 74. BD*( 1) C 4- H 30 2.16 1.19 0.045 34. BD ( 1) C 5- C 6 77. BD*( 1) C 5- C 13 2.11 1.21 0.045 34. BD ( 1) C 5- C 6 78. BD*( 1) C 6- C 7 1.92 1.31 0.045 34. BD ( 1) C 5- C 6 79. BD*( 1) C 6- H 12 1.41 1.23 0.037 34. BD ( 1) C 5- C 6 82. BD*( 1) C 7- H 11 2.28 1.22 0.047 34. BD ( 1) C 5- C 6 87. BD*( 1) C 13- H 29 1.19 1.16 0.033 34. BD ( 1) C 5- C 6 136. RY ( 1) C 4 0.74 1.97 0.034 34. BD ( 1) C 5- C 6 166. RY ( 1) C 7 0.53 1.93 0.028 34. BD ( 1) C 5- C 6 167. RY ( 2) C 7 1.85 1.50 0.047 34. BD ( 1) C 5- C 6 199. RY ( 1) C 13 0.60 1.75 0.029 35. BD ( 2) C 5- C 6 71. BD*( 2) C 3- C 4 29.39 0.34 0.089 35. BD ( 2) C 5- C 6 81. BD*( 2) C 7- C 8 26.39 0.35 0.085 35. BD ( 2) C 5- C 6 86. BD*( 2) C 13- N 14 20.31 0.37 0.078 35. BD ( 2) C 5- C 6 138. RY ( 3) C 4 1.78 1.64 0.048 35. BD ( 2) C 5- C 6 159. RY ( 4) C 6 0.57 1.42 0.025 35. BD ( 2) C 5- C 6 168. RY ( 3) C 7 1.70 1.57 0.046 35. BD ( 2) C 5- C 6 201. RY ( 3) C 13 0.52 1.29 0.023 35. BD ( 2) C 5- C 6 202. RY ( 4) C 13 0.65 2.11 0.033 36. BD ( 1) C 5- C 13 70. BD*( 1) C 3- C 4 2.10 1.28 0.046 36. BD ( 1) C 5- C 13 73. BD*( 1) C 4- C 5 1.59 1.28 0.040 36. BD ( 1) C 5- C 13 75. BD*( 1) C 5- C 6 2.06 1.29 0.046 36. BD ( 1) C 5- C 13 78. BD*( 1) C 6- C 7 1.87 1.30 0.044 36. BD ( 1) C 5- C 13 85. BD*( 1) C 13- N 14 1.17 1.35 0.036 36. BD ( 1) C 5- C 13 88. BD*( 1) N 14- C 15 3.68 1.17 0.058 36. BD ( 1) C 5- C 13 136. RY ( 1) C 4 1.52 1.95 0.049 36. BD ( 1) C 5- C 13 156. RY ( 1) C 6 1.33 1.94 0.045 36. BD ( 1) C 5- C 13 209. RY ( 1) N 14 1.46 1.65 0.044 37. BD ( 1) C 6- C 7 75. BD*( 1) C 5- C 6 2.13 1.31 0.047 37. BD ( 1) C 6- C 7 77. BD*( 1) C 5- C 13 3.13 1.21 0.055 37. BD ( 1) C 6- C 7 79. BD*( 1) C 6- H 12 1.31 1.23 0.036 37. BD ( 1) C 6- C 7 80. BD*( 1) C 7- C 8 1.86 1.30 0.044 37. BD ( 1) C 6- C 7 82. BD*( 1) C 7- H 11 1.54 1.22 0.039 37. BD ( 1) C 6- C 7 83. BD*( 1) C 8- O 9 4.00 1.11 0.059 37. BD ( 1) C 6- C 7 146. RY ( 1) C 5 2.11 1.92 0.057 37. BD ( 1) C 6- C 7 176. RY ( 1) C 8 1.84 1.65 0.049 38. BD ( 1) C 6- H 12 73. BD*( 1) C 4- C 5 4.44 1.18 0.065 38. BD ( 1) C 6- H 12 75. BD*( 1) C 5- C 6 0.85 1.19 0.028 38. BD ( 1) C 6- H 12 78. BD*( 1) C 6- C 7 0.71 1.20 0.026 38. BD ( 1) C 6- H 12 80. BD*( 1) C 7- C 8 3.65 1.18 0.059 38. BD ( 1) C 6- H 12 147. RY ( 2) C 5 0.94 1.90 0.038 38. BD ( 1) C 6- H 12 166. RY ( 1) C 7 0.73 1.82 0.032 39. BD ( 1) C 7- C 8 69. BD*( 1) O 2- C 3 2.95 1.11 0.051 39. BD ( 1) C 7- C 8 72. BD*( 1) C 3- C 8 2.25 1.28 0.048 39. BD ( 1) C 7- C 8 78. BD*( 1) C 6- C 7 1.84 1.34 0.044 39. BD ( 1) C 7- C 8 79. BD*( 1) C 6- H 12 2.10 1.26 0.046 39. BD ( 1) C 7- C 8 82. BD*( 1) C 7- H 11 1.20 1.24 0.034 39. BD ( 1) C 7- C 8 84. BD*( 1) O 9- H 10 1.97 1.19 0.043 39. BD ( 1) C 7- C 8 126. RY ( 1) C 3 1.48 1.73 0.045 39. BD ( 1) C 7- C 8 156. RY ( 1) C 6 0.71 1.99 0.034 39. BD ( 1) C 7- C 8 157. RY ( 2) C 6 1.62 1.53 0.044 39. BD ( 1) C 7- C 8 187. RY ( 2) O 9 0.70 1.95 0.033 40. BD ( 2) C 7- C 8 71. BD*( 2) C 3- C 4 26.73 0.35 0.086 40. BD ( 2) C 7- C 8 76. BD*( 2) C 5- C 6 32.31 0.37 0.097 40. BD ( 2) C 7- C 8 81. BD*( 2) C 7- C 8 0.61 0.36 0.013 40. BD ( 2) C 7- C 8 131. RY ( 6) C 3 1.50 1.55 0.043 40. BD ( 2) C 7- C 8 159. RY ( 4) C 6 2.13 1.43 0.049 40. BD ( 2) C 7- C 8 168. RY ( 3) C 7 0.58 1.58 0.027 40. BD ( 2) C 7- C 8 186. RY ( 1) O 9 1.82 1.36 0.044 41. BD ( 1) C 7- H 11 72. BD*( 1) C 3- C 8 4.47 1.15 0.064 41. BD ( 1) C 7- H 11 75. BD*( 1) C 5- C 6 3.49 1.20 0.058 41. BD ( 1) C 7- H 11 78. BD*( 1) C 6- C 7 0.84 1.21 0.029 41. BD ( 1) C 7- H 11 80. BD*( 1) C 7- C 8 0.61 1.19 0.024 41. BD ( 1) C 7- H 11 83. BD*( 1) C 8- O 9 1.47 1.00 0.034 41. BD ( 1) C 7- H 11 156. RY ( 1) C 6 0.78 1.86 0.034 41. BD ( 1) C 7- H 11 176. RY ( 1) C 8 0.63 1.54 0.028 42. BD ( 1) C 8- O 9 70. BD*( 1) C 3- C 4 1.51 1.54 0.043 42. BD ( 1) C 8- O 9 78. BD*( 1) C 6- C 7 1.19 1.56 0.038 42. BD ( 1) C 8- O 9 80. BD*( 1) C 7- C 8 0.65 1.54 0.028 42. BD ( 1) C 8- O 9 166. RY ( 1) C 7 0.51 2.18 0.030 43. BD ( 1) O 9- H 10 72. BD*( 1) C 3- C 8 0.78 1.38 0.029 43. BD ( 1) O 9- H 10 80. BD*( 1) C 7- C 8 6.00 1.41 0.082 43. BD ( 1) O 9- H 10 176. RY ( 1) C 8 1.30 1.76 0.043 43. BD ( 1) O 9- H 10 177. RY ( 2) C 8 0.53 1.88 0.028 44. BD ( 1) C 13- N 14 73. BD*( 1) C 4- C 5 1.40 1.46 0.040 44. BD ( 1) C 13- N 14 77. BD*( 1) C 5- C 13 1.36 1.38 0.039 44. BD ( 1) C 13- N 14 87. BD*( 1) C 13- H 29 0.72 1.33 0.028 44. BD ( 1) C 13- N 14 88. BD*( 1) N 14- C 15 1.15 1.35 0.035 44. BD ( 1) C 13- N 14 89. BD*( 1) C 15- C 16 1.92 1.47 0.047 44. BD ( 1) C 13- N 14 146. RY ( 1) C 5 1.75 2.08 0.054 44. BD ( 1) C 13- N 14 147. RY ( 2) C 5 0.62 2.18 0.033 44. BD ( 1) C 13- N 14 220. RY ( 2) C 15 2.91 1.87 0.066 45. BD ( 2) C 13- N 14 76. BD*( 2) C 5- C 6 9.16 0.45 0.058 45. BD ( 2) C 13- N 14 89. BD*( 1) C 15- C 16 1.48 1.02 0.035 45. BD ( 2) C 13- N 14 90. BD*( 1) C 15- C 20 1.56 1.02 0.036 45. BD ( 2) C 13- N 14 91. BD*( 2) C 15- C 20 13.48 0.45 0.070 45. BD ( 2) C 13- N 14 148. RY ( 3) C 5 0.89 1.26 0.030 45. BD ( 2) C 13- N 14 222. RY ( 4) C 15 1.01 2.16 0.042 46. BD ( 1) C 13- H 29 75. BD*( 1) C 5- C 6 3.65 1.22 0.060 46. BD ( 1) C 13- H 29 146. RY ( 1) C 5 1.52 1.83 0.047 46. BD ( 1) C 13- H 29 209. RY ( 1) N 14 1.08 1.58 0.037 46. BD ( 1) C 13- H 29 210. RY ( 2) N 14 0.69 1.75 0.031 47. BD ( 1) N 14- C 15 77. BD*( 1) C 5- C 13 4.11 1.28 0.065 47. BD ( 1) N 14- C 15 85. BD*( 1) C 13- N 14 0.82 1.44 0.031 47. BD ( 1) N 14- C 15 89. BD*( 1) C 15- C 16 0.97 1.38 0.033 47. BD ( 1) N 14- C 15 90. BD*( 1) C 15- C 20 1.03 1.37 0.033 47. BD ( 1) N 14- C 15 92. BD*( 1) C 16- C 17 1.56 1.40 0.042 47. BD ( 1) N 14- C 15 100. BD*( 1) C 19- C 20 1.27 1.39 0.038 47. BD ( 1) N 14- C 15 200. RY ( 2) C 13 1.76 2.14 0.055 47. BD ( 1) N 14- C 15 229. RY ( 1) C 16 1.21 2.01 0.044 48. BD ( 1) C 15- C 16 85. BD*( 1) C 13- N 14 1.78 1.36 0.044 48. BD ( 1) C 15- C 16 88. BD*( 1) N 14- C 15 0.94 1.18 0.030 48. BD ( 1) C 15- C 16 90. BD*( 1) C 15- C 20 2.62 1.29 0.052 48. BD ( 1) C 15- C 16 92. BD*( 1) C 16- C 17 1.87 1.32 0.044 48. BD ( 1) C 15- C 16 94. BD*( 1) C 16- H 28 1.25 1.22 0.035 48. BD ( 1) C 15- C 16 96. BD*( 1) C 17- H 27 2.19 1.21 0.046 48. BD ( 1) C 15- C 16 102. BD*( 1) C 20- H 21 2.21 1.21 0.046 48. BD ( 1) C 15- C 16 209. RY ( 1) N 14 0.79 1.66 0.032 48. BD ( 1) C 15- C 16 210. RY ( 2) N 14 0.63 1.83 0.030 48. BD ( 1) C 15- C 16 239. RY ( 1) C 17 1.08 1.97 0.041 48. BD ( 1) C 15- C 16 240. RY ( 2) C 17 1.17 1.47 0.037 48. BD ( 1) C 15- C 16 269. RY ( 1) C 20 0.62 1.95 0.031 48. BD ( 1) C 15- C 16 270. RY ( 2) C 20 0.55 1.50 0.026 49. BD ( 1) C 15- C 20 86. BD*( 2) C 13- N 14 0.77 0.75 0.021 49. BD ( 1) C 15- C 20 88. BD*( 1) N 14- C 15 0.84 1.18 0.028 49. BD ( 1) C 15- C 20 89. BD*( 1) C 15- C 16 2.81 1.30 0.054 49. BD ( 1) C 15- C 20 94. BD*( 1) C 16- H 28 1.93 1.23 0.043 49. BD ( 1) C 15- C 20 100. BD*( 1) C 19- C 20 2.17 1.32 0.048 49. BD ( 1) C 15- C 20 101. BD*( 1) C 19- H 22 2.08 1.21 0.045 49. BD ( 1) C 15- C 20 102. BD*( 1) C 20- H 21 1.22 1.21 0.034 49. BD ( 1) C 15- C 20 210. RY ( 2) N 14 0.70 1.83 0.032 49. BD ( 1) C 15- C 20 229. RY ( 1) C 16 0.96 1.94 0.038 49. BD ( 1) C 15- C 20 259. RY ( 1) C 19 1.15 1.97 0.043 49. BD ( 1) C 15- C 20 260. RY ( 2) C 19 1.11 1.47 0.036 50. BD ( 2) C 15- C 20 86. BD*( 2) C 13- N 14 10.04 0.37 0.055 50. BD ( 2) C 15- C 20 93. BD*( 2) C 16- C 17 26.78 0.36 0.088 50. BD ( 2) C 15- C 20 98. BD*( 2) C 18- C 19 29.19 0.36 0.092 50. BD ( 2) C 15- C 20 211. RY ( 3) N 14 1.01 1.48 0.034 50. BD ( 2) C 15- C 20 231. RY ( 3) C 16 2.25 1.20 0.046 50. BD ( 2) C 15- C 20 262. RY ( 4) C 19 2.06 1.05 0.042 51. BD ( 1) C 16- C 17 88. BD*( 1) N 14- C 15 3.23 1.18 0.055 51. BD ( 1) C 16- C 17 89. BD*( 1) C 15- C 16 2.02 1.30 0.046 51. BD ( 1) C 16- C 17 94. BD*( 1) C 16- H 28 1.41 1.22 0.037 51. BD ( 1) C 16- C 17 95. BD*( 1) C 17- C 18 2.34 1.30 0.049 51. BD ( 1) C 16- C 17 96. BD*( 1) C 17- H 27 1.26 1.21 0.035 51. BD ( 1) C 16- C 17 99. BD*( 1) C 18- C 23 3.01 1.14 0.052 51. BD ( 1) C 16- C 17 219. RY ( 1) C 15 0.73 1.93 0.033 51. BD ( 1) C 16- C 17 220. RY ( 2) C 15 1.47 1.69 0.044 51. BD ( 1) C 16- C 17 249. RY ( 1) C 18 1.22 2.01 0.044 51. BD ( 1) C 16- C 17 250. RY ( 2) C 18 1.25 1.68 0.041 52. BD ( 2) C 16- C 17 91. BD*( 2) C 15- C 20 28.81 0.35 0.090 52. BD ( 2) C 16- C 17 98. BD*( 2) C 18- C 19 28.51 0.36 0.091 52. BD ( 2) C 16- C 17 224. RY ( 6) C 15 1.09 2.07 0.042 52. BD ( 2) C 16- C 17 231. RY ( 3) C 16 0.55 1.20 0.023 52. BD ( 2) C 16- C 17 251. RY ( 3) C 18 0.58 1.14 0.023 53. BD ( 1) C 16- H 28 88. BD*( 1) N 14- C 15 1.04 1.07 0.030 53. BD ( 1) C 16- H 28 89. BD*( 1) C 15- C 16 0.62 1.19 0.024 53. BD ( 1) C 16- H 28 90. BD*( 1) C 15- C 20 4.14 1.18 0.062 53. BD ( 1) C 16- H 28 92. BD*( 1) C 16- C 17 0.74 1.21 0.027 53. BD ( 1) C 16- H 28 95. BD*( 1) C 17- C 18 3.64 1.19 0.059 53. BD ( 1) C 16- H 28 219. RY ( 1) C 15 0.79 1.81 0.034 53. BD ( 1) C 16- H 28 239. RY ( 1) C 17 0.88 1.86 0.036 54. BD ( 1) C 17- C 18 92. BD*( 1) C 16- C 17 2.17 1.32 0.048 54. BD ( 1) C 17- C 18 94. BD*( 1) C 16- H 28 2.11 1.22 0.045 54. BD ( 1) C 17- C 18 96. BD*( 1) C 17- H 27 1.27 1.21 0.035 54. BD ( 1) C 17- C 18 97. BD*( 1) C 18- C 19 2.53 1.30 0.051 54. BD ( 1) C 17- C 18 99. BD*( 1) C 18- C 23 1.36 1.14 0.035 54. BD ( 1) C 17- C 18 101. BD*( 1) C 19- H 22 2.31 1.20 0.047 54. BD ( 1) C 17- C 18 105. BD*( 1) C 23- H 26 0.70 1.18 0.026 54. BD ( 1) C 17- C 18 229. RY ( 1) C 16 0.69 1.93 0.033 54. BD ( 1) C 17- C 18 230. RY ( 2) C 16 1.70 1.46 0.044 54. BD ( 1) C 17- C 18 259. RY ( 1) C 19 0.77 1.96 0.035 54. BD ( 1) C 17- C 18 281. RY ( 1) C 23 0.92 1.45 0.033 55. BD ( 1) C 17- H 27 89. BD*( 1) C 15- C 16 3.63 1.19 0.059 55. BD ( 1) C 17- H 27 92. BD*( 1) C 16- C 17 0.68 1.21 0.026 55. BD ( 1) C 17- H 27 95. BD*( 1) C 17- C 18 0.70 1.20 0.026 55. BD ( 1) C 17- H 27 97. BD*( 1) C 18- C 19 3.88 1.20 0.061 55. BD ( 1) C 17- H 27 229. RY ( 1) C 16 0.84 1.83 0.035 55. BD ( 1) C 17- H 27 249. RY ( 1) C 18 1.21 1.91 0.043 56. BD ( 1) C 18- C 19 95. BD*( 1) C 17- C 18 2.55 1.30 0.051 56. BD ( 1) C 18- C 19 96. BD*( 1) C 17- H 27 2.25 1.21 0.047 56. BD ( 1) C 18- C 19 99. BD*( 1) C 18- C 23 1.39 1.14 0.036 56. BD ( 1) C 18- C 19 100. BD*( 1) C 19- C 20 2.22 1.31 0.048 56. BD ( 1) C 18- C 19 101. BD*( 1) C 19- H 22 1.31 1.21 0.036 56. BD ( 1) C 18- C 19 102. BD*( 1) C 20- H 21 2.08 1.20 0.045 56. BD ( 1) C 18- C 19 104. BD*( 1) C 23- H 25 0.63 1.18 0.024 56. BD ( 1) C 18- C 19 239. RY ( 1) C 17 0.81 1.97 0.036 56. BD ( 1) C 18- C 19 269. RY ( 1) C 20 1.30 1.95 0.045 56. BD ( 1) C 18- C 19 270. RY ( 2) C 20 0.78 1.50 0.030 56. BD ( 1) C 18- C 19 281. RY ( 1) C 23 0.87 1.45 0.032 57. BD ( 2) C 18- C 19 91. BD*( 2) C 15- C 20 29.49 0.35 0.091 57. BD ( 2) C 18- C 19 93. BD*( 2) C 16- C 17 28.02 0.36 0.089 57. BD ( 2) C 18- C 19 103. BD*( 1) C 23- H 24 3.70 0.80 0.049 57. BD ( 2) C 18- C 19 104. BD*( 1) C 23- H 25 1.44 0.80 0.030 57. BD ( 2) C 18- C 19 241. RY ( 3) C 17 0.82 2.19 0.038 57. BD ( 2) C 18- C 19 242. RY ( 4) C 17 0.98 1.11 0.029 57. BD ( 2) C 18- C 19 271. RY ( 3) C 20 1.13 1.87 0.041 57. BD ( 2) C 18- C 19 282. RY ( 2) C 23 0.64 1.75 0.030 58. BD ( 1) C 18- C 23 92. BD*( 1) C 16- C 17 2.18 1.27 0.047 58. BD ( 1) C 18- C 23 95. BD*( 1) C 17- C 18 1.49 1.25 0.039 58. BD ( 1) C 18- C 23 97. BD*( 1) C 18- C 19 1.53 1.26 0.039 58. BD ( 1) C 18- C 23 100. BD*( 1) C 19- C 20 2.24 1.26 0.047 58. BD ( 1) C 18- C 23 103. BD*( 1) C 23- H 24 0.59 1.13 0.023 58. BD ( 1) C 18- C 23 104. BD*( 1) C 23- H 25 0.54 1.13 0.022 58. BD ( 1) C 18- C 23 105. BD*( 1) C 23- H 26 0.53 1.13 0.022 58. BD ( 1) C 18- C 23 239. RY ( 1) C 17 1.19 1.92 0.043 58. BD ( 1) C 18- C 23 259. RY ( 1) C 19 1.14 1.91 0.042 59. BD ( 1) C 19- C 20 88. BD*( 1) N 14- C 15 3.81 1.18 0.060 59. BD ( 1) C 19- C 20 90. BD*( 1) C 15- C 20 2.34 1.29 0.049 59. BD ( 1) C 19- C 20 97. BD*( 1) C 18- C 19 2.37 1.31 0.050 59. BD ( 1) C 19- C 20 99. BD*( 1) C 18- C 23 3.02 1.15 0.052 59. BD ( 1) C 19- C 20 101. BD*( 1) C 19- H 22 1.24 1.21 0.034 59. BD ( 1) C 19- C 20 102. BD*( 1) C 20- H 21 1.42 1.21 0.037 59. BD ( 1) C 19- C 20 219. RY ( 1) C 15 1.03 1.93 0.040 59. BD ( 1) C 19- C 20 220. RY ( 2) C 15 0.74 1.69 0.032 59. BD ( 1) C 19- C 20 249. RY ( 1) C 18 1.25 2.01 0.045 59. BD ( 1) C 19- C 20 250. RY ( 2) C 18 1.25 1.68 0.041 60. BD ( 1) C 19- H 22 90. BD*( 1) C 15- C 20 3.65 1.19 0.059 60. BD ( 1) C 19- H 22 95. BD*( 1) C 17- C 18 3.89 1.20 0.061 60. BD ( 1) C 19- H 22 97. BD*( 1) C 18- C 19 0.73 1.20 0.026 60. BD ( 1) C 19- H 22 100. BD*( 1) C 19- C 20 0.65 1.21 0.025 60. BD ( 1) C 19- H 22 249. RY ( 1) C 18 1.24 1.91 0.043 60. BD ( 1) C 19- H 22 269. RY ( 1) C 20 1.01 1.84 0.039 61. BD ( 1) C 20- H 21 88. BD*( 1) N 14- C 15 0.77 1.07 0.026 61. BD ( 1) C 20- H 21 89. BD*( 1) C 15- C 16 3.94 1.20 0.061 61. BD ( 1) C 20- H 21 90. BD*( 1) C 15- C 20 0.67 1.19 0.025 61. BD ( 1) C 20- H 21 97. BD*( 1) C 18- C 19 3.55 1.21 0.058 61. BD ( 1) C 20- H 21 100. BD*( 1) C 19- C 20 0.74 1.21 0.027 61. BD ( 1) C 20- H 21 219. RY ( 1) C 15 0.99 1.82 0.038 61. BD ( 1) C 20- H 21 259. RY ( 1) C 19 1.02 1.86 0.039 62. BD ( 1) C 23- H 24 98. BD*( 2) C 18- C 19 5.74 0.61 0.053 62. BD ( 1) C 23- H 24 251. RY ( 3) C 18 1.16 1.39 0.036 63. BD ( 1) C 23- H 25 97. BD*( 1) C 18- C 19 3.12 1.19 0.054 63. BD ( 1) C 23- H 25 98. BD*( 2) C 18- C 19 1.72 0.62 0.029 64. BD ( 1) C 23- H 26 95. BD*( 1) C 17- C 18 3.41 1.19 0.057 64. BD ( 1) C 23- H 26 98. BD*( 2) C 18- C 19 0.93 0.62 0.021 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C15H15NO2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.61386 2. CR ( 1) O 2 2.00000 -19.68856 3. CR ( 1) C 3 2.00000 -10.61469 4. CR ( 1) C 4 2.00000 -10.56155 5. CR ( 1) C 5 2.00000 -10.55464 6. CR ( 1) C 6 2.00000 -10.54832 7. CR ( 1) C 7 2.00000 -10.54847 8. CR ( 1) C 8 2.00000 -10.61455 9. CR ( 1) O 9 2.00000 -19.66773 10. CR ( 1) C 13 2.00000 -10.59353 11. CR ( 1) N 14 2.00000 -14.75352 12. CR ( 1) C 15 2.00000 -10.57309 13. CR ( 1) C 16 2.00000 -10.54022 14. CR ( 1) C 17 2.00000 -10.54229 15. CR ( 1) C 18 2.00000 -10.55089 16. CR ( 1) C 19 2.00000 -10.54381 17. CR ( 1) C 20 2.00000 -10.54466 18. CR ( 1) C 23 2.00000 -10.53880 19. LP ( 1) O 2 1.95981 -0.59158 70(v),84(r),66(v),126(v) 106(v),72(v),68(v),67(v) 127(v) 20. LP ( 2) O 2 1.87457 -0.40110 71(v),67(v),68(v),128(v) 108(v) 21. LP ( 1) O 9 1.97850 -0.60276 72(v),176(v),179(v),80(v) 22. LP ( 2) O 9 1.87034 -0.38636 81(v),178(v) 23. LP ( 1) N 14 1.89615 -0.35985 87(v),91(v),90(v),77(v) 199(v),219(v),89(v),200(v) 79(r),221(v),215(g) 24. BD ( 1) C 1- O 2 1.99298 -0.84195 72(v),127(v),126(v) 25. BD ( 1) C 1- H 31 1.99120 -0.58389 69(v),117(v) 26. BD ( 1) C 1- H 32 1.99612 -0.58514 116(v) 27. BD ( 1) C 1- H 33 1.99613 -0.58503 116(v) 28. BD ( 1) O 2- C 3 1.99083 -0.89103 80(v),107(v),73(v),66(v) 70(g),177(v) 29. BD ( 1) C 3- C 4 1.97860 -0.69453 72(g),83(v),77(v),147(v) 73(g),177(v),74(g) 30. BD ( 2) C 3- C 4 1.71730 -0.31148 81(v),76(v),116(v),148(v) 180(v) 31. BD ( 1) C 3- C 8 1.97511 -0.69660 65(v),70(g),74(v),80(g) 82(v),166(v),137(v),117(v) 187(v) 32. BD ( 1) C 4- C 5 1.97070 -0.65874 69(v),75(g),70(g),127(v) 79(v),74(g),77(g),85(v) 156(v),199(v),200(v) 33. BD ( 1) C 4- H 30 1.97805 -0.56882 72(v),75(v),147(v),69(v) 73(g),70(g) 34. BD ( 1) C 5- C 6 1.97411 -0.65429 73(g),82(v),74(v),77(g) 78(g),167(v),79(g),87(v) 136(v),199(v),166(v) 35. BD ( 2) C 5- C 6 1.64867 -0.27994 71(v),81(v),86(v),138(v) 168(v),202(v),159(g),201(v) 36. BD ( 1) C 5- C 13 1.97576 -0.64055 88(v),70(v),75(g),78(v) 73(g),136(v),209(v),156(v) 85(g) 37. BD ( 1) C 6- C 7 1.97688 -0.65922 83(v),77(v),75(g),146(v) 80(g),176(v),82(g),79(g) 38. BD ( 1) C 6- H 12 1.98047 -0.54286 73(v),80(v),147(v),75(g) 166(v),78(g) 39. BD ( 1) C 7- C 8 1.97595 -0.68180 69(v),72(g),79(v),84(v) 78(g),157(v),126(v),82(g) 156(v),187(v) 40. BD ( 2) C 7- C 8 1.64459 -0.29386 76(v),71(v),159(v),186(v) 131(v),81(g),168(g) 41. BD ( 1) C 7- H 11 1.97954 -0.55132 72(v),75(v),83(v),78(g) 156(v),176(v),80(g) 42. BD ( 1) C 8- O 9 1.99431 -0.90138 70(v),78(v),80(g),166(v) 43. BD ( 1) O 9- H 10 1.98781 -0.77319 80(v),176(v),72(v),177(v) 44. BD ( 1) C 13- N 14 1.98731 -0.82360 220(v),89(v),146(v),73(v) 77(g),88(g),87(g),147(v) 45. BD ( 2) C 13- N 14 1.92374 -0.37911 91(v),76(v),90(v),89(v) 222(v),148(v) 46. BD ( 1) C 13- H 29 1.98772 -0.57071 75(v),146(v),209(v),210(v) 47. BD ( 1) N 14- C 15 1.97975 -0.73031 77(v),200(v),92(v),100(v) 229(v),90(g),89(g),85(g) 48. BD ( 1) C 15- C 16 1.97406 -0.65300 90(g),102(v),96(v),92(g) 85(v),94(g),240(v),239(v) 88(g),209(v),210(v),269(v) 270(v) 49. BD ( 1) C 15- C 20 1.97625 -0.65812 89(g),100(g),101(v),94(v) 102(g),259(v),260(v),229(v) 88(g),86(v),210(v) 50. BD ( 2) C 15- C 20 1.64702 -0.27978 98(v),93(v),86(v),231(v) 262(v),211(v) 51. BD ( 1) C 16- C 17 1.97839 -0.65205 88(v),99(v),95(g),89(g) 220(v),94(g),96(g),250(v) 249(v),219(v) 52. BD ( 2) C 16- C 17 1.68576 -0.27897 91(v),98(v),224(v),251(v) 231(g) 53. BD ( 1) C 16- H 28 1.98139 -0.54127 90(v),95(v),88(v),239(v) 219(v),92(g),89(g) 54. BD ( 1) C 17- C 18 1.97630 -0.64806 97(g),101(v),92(g),94(v) 230(v),99(g),96(g),281(v) 259(v),105(v),229(v) 55. BD ( 1) C 17- H 27 1.98256 -0.54434 97(v),89(v),249(v),229(v) 95(g),92(g) 56. BD ( 1) C 18- C 19 1.97642 -0.65008 95(g),96(v),100(g),102(v) 99(g),101(g),269(v),281(v) 239(v),270(v),104(v) 57. BD ( 2) C 18- C 19 1.65636 -0.27527 91(v),93(v),103(v),104(v) 271(v),242(v),241(v),282(v) 58. BD ( 1) C 18- C 23 1.98408 -0.60112 100(v),92(v),97(g),95(g) 239(v),259(v),103(g),104(g) 105(g) 59. BD ( 1) C 19- C 20 1.97751 -0.65273 88(v),99(v),97(g),90(g) 102(g),249(v),250(v),101(g) 219(v),220(v) 60. BD ( 1) C 19- H 22 1.98246 -0.54584 95(v),90(v),249(v),269(v) 97(g),100(g) 61. BD ( 1) C 20- H 21 1.98099 -0.54974 89(v),97(v),259(v),219(v) 88(v),100(g),90(g) 62. BD ( 1) C 23- H 24 1.97987 -0.53179 98(v),251(v) 63. BD ( 1) C 23- H 25 1.98818 -0.53486 97(v),98(v) 64. BD ( 1) C 23- H 26 1.98937 -0.53537 95(v),98(v) ------ non-Lewis ---------------------------------- 65. BD*( 1) C 1- O 2 0.00722 0.35632 66. BD*( 1) C 1- H 31 0.00704 0.52532 67. BD*( 1) C 1- H 32 0.01799 0.49416 68. BD*( 1) C 1- H 33 0.01795 0.49432 69. BD*( 1) O 2- C 3 0.02630 0.42918 70. BD*( 1) C 3- C 4 0.02345 0.64015 71. BD*( 2) C 3- C 4 0.38104 0.05684 72. BD*( 1) C 3- C 8 0.03706 0.60199 73. BD*( 1) C 4- C 5 0.01919 0.63565 74. BD*( 1) C 4- H 30 0.01401 0.53242 75. BD*( 1) C 5- C 6 0.02215 0.65033 76. BD*( 2) C 5- C 6 0.38271 0.07506 77. BD*( 1) C 5- C 13 0.03203 0.55374 78. BD*( 1) C 6- C 7 0.01108 0.66063 79. BD*( 1) C 6- H 12 0.01365 0.57551 80. BD*( 1) C 7- C 8 0.02202 0.63946 81. BD*( 2) C 7- C 8 0.37304 0.06540 82. BD*( 1) C 7- H 11 0.01178 0.56222 83. BD*( 1) C 8- O 9 0.01720 0.45025 84. BD*( 1) O 9- H 10 0.01450 0.50938 85. BD*( 1) C 13- N 14 0.00843 0.70660 86. BD*( 2) C 13- N 14 0.13078 0.09310 87. BD*( 1) C 13- H 29 0.03873 0.50261 88. BD*( 1) N 14- C 15 0.02351 0.52465 89. BD*( 1) C 15- C 16 0.02373 0.64542 90. BD*( 1) C 15- C 20 0.02983 0.64122 91. BD*( 2) C 15- C 20 0.38236 0.07470 92. BD*( 1) C 16- C 17 0.01229 0.66809 93. BD*( 2) C 16- C 17 0.31668 0.08338 94. BD*( 1) C 16- H 28 0.01198 0.56756 95. BD*( 1) C 17- C 18 0.02218 0.65216 96. BD*( 1) C 17- H 27 0.01270 0.55791 97. BD*( 1) C 18- C 19 0.02193 0.65603 98. BD*( 2) C 18- C 19 0.34823 0.08292 99. BD*( 1) C 18- C 23 0.01476 0.49270 100. BD*( 1) C 19- C 20 0.01319 0.66064 101. BD*( 1) C 19- H 22 0.01293 0.55528 102. BD*( 1) C 20- H 21 0.01267 0.55361 103. BD*( 1) C 23- H 24 0.00928 0.52603 104. BD*( 1) C 23- H 25 0.00541 0.52889 105. BD*( 1) C 23- H 26 0.00494 0.52917 106. RY ( 1) C 1 0.00231 1.18287 107. RY ( 2) C 1 0.00161 0.72784 108. RY ( 3) C 1 0.00144 1.98983 109. RY ( 4) C 1 0.00030 1.82740 110. RY ( 5) C 1 0.00028 0.71093 111. RY ( 6) C 1 0.00002 2.24412 112. RY ( 7) C 1 0.00000 2.86905 113. RY ( 8) C 1 0.00000 1.37885 114. RY ( 9) C 1 0.00000 1.95761 115. RY (10) C 1 0.00000 2.93478 116. RY ( 1) O 2 0.00294 1.11620 117. RY ( 2) O 2 0.00278 1.25196 118. RY ( 3) O 2 0.00058 1.88582 119. RY ( 4) O 2 0.00021 2.00714 120. RY ( 5) O 2 0.00018 2.31163 121. RY ( 6) O 2 0.00008 2.30133 122. RY ( 7) O 2 0.00004 3.05095 123. RY ( 8) O 2 0.00002 2.62001 124. RY ( 9) O 2 0.00001 2.51372 125. RY (10) O 2 0.00001 1.92408 126. RY ( 1) C 3 0.00573 1.04746 127. RY ( 2) C 3 0.00394 1.32613 128. RY ( 3) C 3 0.00204 1.95430 129. RY ( 4) C 3 0.00112 1.84063 130. RY ( 5) C 3 0.00078 1.45998 131. RY ( 6) C 3 0.00048 1.26080 132. RY ( 7) C 3 0.00026 1.94977 133. RY ( 8) C 3 0.00012 2.47713 134. RY ( 9) C 3 0.00007 3.80772 135. RY (10) C 3 0.00000 2.39616 136. RY ( 1) C 4 0.00356 1.31342 137. RY ( 2) C 4 0.00242 0.94329 138. RY ( 3) C 4 0.00084 1.35657 139. RY ( 4) C 4 0.00064 1.30660 140. RY ( 5) C 4 0.00021 1.21327 141. RY ( 6) C 4 0.00005 2.39543 142. RY ( 7) C 4 0.00004 3.72903 143. RY ( 8) C 4 0.00002 1.84017 144. RY ( 9) C 4 0.00002 2.75116 145. RY (10) C 4 0.00000 2.37793 146. RY ( 1) C 5 0.00614 1.25708 147. RY ( 2) C 5 0.00471 1.35521 148. RY ( 3) C 5 0.00110 0.88362 149. RY ( 4) C 5 0.00068 1.93480 150. RY ( 5) C 5 0.00051 1.20602 151. RY ( 6) C 5 0.00029 1.86412 152. RY ( 7) C 5 0.00010 3.48359 153. RY ( 8) C 5 0.00009 2.50668 154. RY ( 9) C 5 0.00003 3.10206 155. RY (10) C 5 0.00001 2.37438 156. RY ( 1) C 6 0.00459 1.30368 157. RY ( 2) C 6 0.00303 0.85084 158. RY ( 3) C 6 0.00084 1.58185 159. RY ( 4) C 6 0.00044 1.13846 160. RY ( 5) C 6 0.00014 1.50443 161. RY ( 6) C 6 0.00007 2.10567 162. RY ( 7) C 6 0.00003 3.29987 163. RY ( 8) C 6 0.00002 3.13964 164. RY ( 9) C 6 0.00001 1.82293 165. RY (10) C 6 0.00000 2.39518 166. RY ( 1) C 7 0.00434 1.27679 167. RY ( 2) C 7 0.00293 0.84502 168. RY ( 3) C 7 0.00060 1.29047 169. RY ( 4) C 7 0.00060 1.38602 170. RY ( 5) C 7 0.00033 1.16539 171. RY ( 6) C 7 0.00008 2.41829 172. RY ( 7) C 7 0.00004 4.13073 173. RY ( 8) C 7 0.00003 1.85129 174. RY ( 9) C 7 0.00001 2.24744 175. RY (10) C 7 0.00000 2.42163 176. RY ( 1) C 8 0.00628 0.99159 177. RY ( 2) C 8 0.00388 1.10274 178. RY ( 3) C 8 0.00241 2.01573 179. RY ( 4) C 8 0.00140 2.06815 180. RY ( 5) C 8 0.00069 1.82776 181. RY ( 6) C 8 0.00054 2.08509 182. RY ( 7) C 8 0.00034 0.83878 183. RY ( 8) C 8 0.00016 2.01238 184. RY ( 9) C 8 0.00005 3.98366 185. RY (10) C 8 0.00000 2.38877 186. RY ( 1) O 9 0.00186 1.06639 187. RY ( 2) O 9 0.00142 1.26367 188. RY ( 3) O 9 0.00010 1.66579 189. RY ( 4) O 9 0.00004 2.36281 190. RY ( 5) O 9 0.00003 1.76704 191. RY ( 6) O 9 0.00001 1.89754 192. RY ( 7) O 9 0.00001 2.71347 193. RY ( 8) O 9 0.00000 2.72153 194. RY ( 9) O 9 0.00000 1.95534 195. RY (10) O 9 0.00000 2.92923 196. RY ( 1) H 10 0.00191 0.71053 197. RY ( 1) H 11 0.00091 0.63514 198. RY ( 1) H 12 0.00119 0.67111 199. RY ( 1) C 13 0.00599 1.09425 200. RY ( 2) C 13 0.00444 1.40492 201. RY ( 3) C 13 0.00146 1.01321 202. RY ( 4) C 13 0.00104 1.83186 203. RY ( 5) C 13 0.00059 1.28030 204. RY ( 6) C 13 0.00012 1.99510 205. RY ( 7) C 13 0.00007 2.62488 206. RY ( 8) C 13 0.00002 3.12737 207. RY ( 9) C 13 0.00001 2.17383 208. RY (10) C 13 0.00000 2.27543 209. RY ( 1) N 14 0.00535 1.00462 210. RY ( 2) N 14 0.00245 1.17547 211. RY ( 3) N 14 0.00094 1.20297 212. RY ( 4) N 14 0.00031 1.94712 213. RY ( 5) N 14 0.00015 1.92500 214. RY ( 6) N 14 0.00006 2.27963 215. RY ( 7) N 14 0.00002 2.27795 216. RY ( 8) N 14 0.00001 2.46294 217. RY ( 9) N 14 0.00000 3.26534 218. RY (10) N 14 0.00000 2.52221 219. RY ( 1) C 15 0.00652 1.27296 220. RY ( 2) C 15 0.00524 1.04147 221. RY ( 3) C 15 0.00188 1.30618 222. RY ( 4) C 15 0.00121 1.77976 223. RY ( 5) C 15 0.00073 1.88366 224. RY ( 6) C 15 0.00058 1.79184 225. RY ( 7) C 15 0.00019 1.83615 226. RY ( 8) C 15 0.00007 3.19057 227. RY ( 9) C 15 0.00004 3.28451 228. RY (10) C 15 0.00000 2.39255 229. RY ( 1) C 16 0.00491 1.28452 230. RY ( 2) C 16 0.00294 0.80937 231. RY ( 3) C 16 0.00066 0.91809 232. RY ( 4) C 16 0.00058 1.79001 233. RY ( 5) C 16 0.00031 1.20534 234. RY ( 6) C 16 0.00009 2.32861 235. RY ( 7) C 16 0.00004 4.17006 236. RY ( 8) C 16 0.00002 1.85885 237. RY ( 9) C 16 0.00001 2.31033 238. RY (10) C 16 0.00000 2.41321 239. RY ( 1) C 17 0.00460 1.31757 240. RY ( 2) C 17 0.00226 0.81376 241. RY ( 3) C 17 0.00066 1.91970 242. RY ( 4) C 17 0.00043 0.83519 243. RY ( 5) C 17 0.00017 1.28843 244. RY ( 6) C 17 0.00008 2.22222 245. RY ( 7) C 17 0.00003 4.09697 246. RY ( 8) C 17 0.00001 2.24082 247. RY ( 9) C 17 0.00000 2.17136 248. RY (10) C 17 0.00000 2.14292 249. RY ( 1) C 18 0.00436 1.36094 250. RY ( 2) C 18 0.00311 1.02379 251. RY ( 3) C 18 0.00186 0.85694 252. RY ( 4) C 18 0.00063 1.99152 253. RY ( 5) C 18 0.00024 2.42079 254. RY ( 6) C 18 0.00017 1.54701 255. RY ( 7) C 18 0.00014 1.78724 256. RY ( 8) C 18 0.00005 3.87188 257. RY ( 9) C 18 0.00001 2.32286 258. RY (10) C 18 0.00000 2.38404 259. RY ( 1) C 19 0.00472 1.30912 260. RY ( 2) C 19 0.00237 0.80783 261. RY ( 3) C 19 0.00066 1.97365 262. RY ( 4) C 19 0.00051 0.77502 263. RY ( 5) C 19 0.00022 1.26672 264. RY ( 6) C 19 0.00007 2.23043 265. RY ( 7) C 19 0.00003 4.00070 266. RY ( 8) C 19 0.00001 2.36352 267. RY ( 9) C 19 0.00000 2.00241 268. RY (10) C 19 0.00000 2.29455 269. RY ( 1) C 20 0.00392 1.29599 270. RY ( 2) C 20 0.00254 0.84574 271. RY ( 3) C 20 0.00068 1.59761 272. RY ( 4) C 20 0.00059 1.12441 273. RY ( 5) C 20 0.00039 1.20521 274. RY ( 6) C 20 0.00007 2.42770 275. RY ( 7) C 20 0.00003 3.98562 276. RY ( 8) C 20 0.00002 2.28020 277. RY ( 9) C 20 0.00001 1.96207 278. RY (10) C 20 0.00000 2.38700 279. RY ( 1) H 21 0.00102 0.65762 280. RY ( 1) H 22 0.00090 0.63681 281. RY ( 1) C 23 0.00272 0.80111 282. RY ( 2) C 23 0.00063 1.47576 283. RY ( 3) C 23 0.00023 0.77895 284. RY ( 4) C 23 0.00003 1.81867 285. RY ( 5) C 23 0.00001 1.62936 286. RY ( 6) C 23 0.00001 2.17293 287. RY ( 7) C 23 0.00001 2.41770 288. RY ( 8) C 23 0.00000 2.07921 289. RY ( 9) C 23 0.00000 2.90258 290. RY (10) C 23 0.00000 2.08950 291. RY ( 1) H 24 0.00081 0.71063 292. RY ( 1) H 25 0.00071 0.71742 293. RY ( 1) H 26 0.00070 0.71837 294. RY ( 1) H 27 0.00086 0.63747 295. RY ( 1) H 28 0.00114 0.63454 296. RY ( 1) H 29 0.00317 0.70108 297. RY ( 1) H 30 0.00101 0.69111 298. RY ( 1) H 31 0.00035 0.63825 299. RY ( 1) H 32 0.00144 0.69764 300. RY ( 1) H 33 0.00144 0.69822 ------------------------------- Total Lewis 124.89989 ( 97.5780%) Valence non-Lewis 2.90797 ( 2.2718%) Rydberg non-Lewis 0.19214 ( 0.1501%) ------------------------------- Total unit 1 128.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 9 2 14 1 END BOND S 1 2 S 1 31 S 1 32 S 1 33 S 2 3 D 3 4 S 3 8 S 4 5 S 4 30 D 5 6 S 5 13 S 6 7 S 6 12 D 7 8 S 7 11 S 8 9 S 9 10 D 13 14 S 13 29 S 14 15 S 15 16 D 15 20 D 16 17 S 16 28 S 17 18 S 17 27 D 18 19 S 18 23 S 19 20 S 19 22 S 20 21 S 23 24 S 23 25 S 23 26 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 7310296 words of 99716571 available TOPSTR: too many structures; consider setting NRTRES > 300 and/or NRTCHG < 1 Maximum scratch memory used by NBO was 7310296 words (55.77 MB) Maximum scratch memory used by G09NBO was 499725 words (3.81 MB) Read Unf file /scratch/webmo-13362/200924/Gau-10792.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title 2-Methoxy-4-((E)-[(4-methylphenyl)imino]methyl)phenol NAtoms= 33 NBasis= 300 NBsUse= 300 ICharg= 0 Multip= 1 NE= 128 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Recovered energy= -785.476059170 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-3\SP\RM062X\6-31G(d)\C15H15N1O2\ZDANOVSKAIA\22-Jan- 2018\0\\#N M062X/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connecti vity\\2-Methoxy-4-((E)-[(4-methylphenyl)imino]methyl)phenol\\0,1\C\O,1 ,1.411498399\C,2,1.368454349,1,117.1331326\C,3,1.384516873,2,126.20275 34,1,0.31269971,0\C,4,1.403807144,3,119.8507268,2,-179.9144243,0\C,5,1 .395559424,4,119.7267184,3,-0.03687805,0\C,6,1.389254642,5,120.39963,4 ,0.07223272,0\C,3,1.406578706,4,120.1481952,5,-0.01622336,0\O,8,1.3522 95615,3,119.873148,4,-179.9547584,0\H,9,0.971486809,8,107.4518078,3,0. 19531663,0\H,7,1.08472775,6,121.7697429,5,179.9321263,0\H,6,1.08462784 7,7,121.0304284,8,-179.9730534,0\C,5,1.467293101,6,121.1780499,7,-179. 5163008,0\N,13,1.274396516,5,122.4546343,6,1.51236781,0\C,14,1.4076009 68,13,118.9958681,5,-178.1328782,0\C,15,1.398737977,14,117.8920876,13, -141.5246952,0\C,16,1.387478977,15,120.4402354,14,179.6818505,0\C,17,1 .398399987,16,121.2122541,15,1.71211744,0\C,18,1.395555768,17,117.9917 516,16,-0.30162955,0\C,19,1.39096988,18,121.3247609,17,-0.5400389,0\H, 20,1.086431239,19,120.1159527,18,177.9722935,0\H,19,1.087641151,18,119 .3250387,17,178.9290347,0\C,18,1.507458197,17,120.8893826,16,177.67358 62,0\H,23,1.095961074,18,111.0587412,17,-85.4794774,0\H,23,1.09381022, 18,111.2313623,17,34.10788363,0\H,23,1.093584826,18,111.2905008,17,154 .7735357,0\H,17,1.087503021,16,119.4662234,15,-178.8453098,0\H,16,1.08 5497846,15,118.3651278,14,0.65080557,0\H,13,1.101202947,5,115.9407353, 6,-179.4756364,0\H,4,1.085844077,3,120.766289,8,179.8599351,0\H,1,1.08 9750843,2,106.3487943,3,179.7126615,0\H,1,1.09641932,2,110.9485917,3,- 61.17807403,0\H,1,1.09643547,2,110.9264868,3,60.62589092,0\\Version=EM 64L-G09RevD.01\State=1-A\HF=-785.4760592\RMSD=9.698e-09\Dipole=-0.5766 703,0.0161406,-1.4008754\Quadrupole=8.2283567,-6.285657,-1.9426997,-1. 1001483,6.3820674,-2.288342\PG=C01 [X(C15H15N1O2)]\\@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 8 minutes 2.3 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 13:27:17 2018.