Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/546970/Gau-14245.inp" -scrdir="/scratch/webmo-13362/546970/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 14246. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 20-Nov-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ----------------------------- C11H15O2N 4-morpholinoanisole ----------------------------- 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 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 N 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 H 12 B12 11 A11 6 D10 0 C 12 B13 11 A12 6 D11 0 H 14 B14 12 A13 11 D12 0 H 14 B15 12 A14 11 D13 0 O 14 B16 12 A15 11 D14 0 C 17 B17 14 A16 12 D15 0 C 11 B18 6 A17 5 D16 0 H 19 B19 11 A18 6 D17 0 H 19 B20 11 A19 6 D18 0 H 18 B21 19 A20 11 D19 0 H 18 B22 19 A21 11 D20 0 H 12 B23 11 A22 6 D21 0 H 5 B24 4 A23 3 D22 0 H 4 B25 3 A24 8 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.41623 B2 1.36952 B3 1.39485 B4 1.40107 B5 1.39971 B6 1.41033 B7 1.38528 B8 1.08578 B9 1.08616 B10 1.42102 B11 1.46953 B12 1.0931 B13 1.52649 B14 1.09433 B15 1.10269 B16 1.421 B17 1.42041 B18 1.45969 B19 1.09542 B20 1.10656 B21 1.09433 B22 1.10245 B23 1.10562 B24 1.08455 B25 1.08432 B26 1.09184 B27 1.09875 B28 1.09879 A1 117.89089 A2 125.17079 A3 120.12551 A4 121.48939 A5 117.49245 A6 121.37636 A7 120.92317 A8 119.42174 A9 123.18858 A10 116.13375 A11 109.69802 A12 109.79761 A13 110.53822 A14 109.4813 A15 111.33286 A16 110.58557 A17 117.36742 A18 109.03668 A19 112.14498 A20 110.43062 A21 109.33362 A22 110.91149 A23 118.14408 A24 121.06853 A25 106.04068 A26 111.67772 A27 111.67527 D1 -0.36305 D2 179.60627 D3 1.03593 D4 -0.27618 D5 -0.73435 D6 179.75434 D7 177.7556 D8 177.70198 D9 123.22588 D10 46.67757 D11 167.05541 D12 174.97453 D13 -65.14707 D14 56.83143 D15 -58.45352 D16 -11.20494 D17 -48.18143 D18 71.35518 D19 -175.46698 D20 64.86259 D21 -72.15725 D22 -178.55658 D23 179.95514 D24 179.97076 D25 -61.17265 D26 61.114 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 1.416227 3 6 0 1.210434 0.000000 2.056872 4 6 0 2.453926 -0.007225 1.424981 5 6 0 3.629821 0.001883 2.186673 6 6 0 3.594614 -0.003294 3.585933 7 6 0 2.327590 -0.012043 4.205282 8 6 0 1.160179 -0.000247 3.459616 9 1 0 0.188528 -0.011093 3.944072 10 1 0 2.263603 -0.053292 5.288772 11 7 0 4.763342 -0.042102 4.393307 12 6 0 4.918313 1.053046 5.360863 13 1 0 3.978728 1.205638 5.898236 14 6 0 6.024580 0.711375 6.355659 15 1 0 6.211314 1.555209 7.026949 16 1 0 5.721463 -0.161669 6.957184 17 8 0 7.252399 0.444705 5.691899 18 6 0 7.101453 -0.629704 4.775148 19 6 0 6.029941 -0.329304 3.727025 20 1 0 5.902682 -1.203338 3.079099 21 1 0 6.371475 0.514979 3.098529 22 1 0 8.075753 -0.768331 4.296529 23 1 0 6.835817 -1.553999 5.314141 24 1 0 5.169755 1.999850 4.848290 25 1 0 4.578947 0.019965 1.662194 26 1 0 2.532036 -0.007998 0.343479 27 1 0 -1.049332 -0.000535 -0.301698 28 1 0 0.492319 0.894514 -0.405863 29 1 0 0.493258 -0.894052 -0.405832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416227 0.000000 3 C 2.386603 1.369517 0.000000 4 C 2.837671 2.453952 1.394851 0.000000 5 C 4.237587 3.710687 2.422868 1.401067 0.000000 6 C 5.077418 4.198677 2.832376 2.443542 1.399712 7 C 4.806477 3.632719 2.421538 2.783174 2.402245 8 C 3.648967 2.349778 1.403644 2.411134 2.778403 9 H 3.948591 2.534890 2.146145 3.387899 3.864081 10 H 5.753073 4.485905 3.399585 3.868749 3.390076 11 N 6.480150 5.617313 4.252512 3.761061 2.481136 12 C 7.351025 6.392094 5.076774 4.763250 3.583383 13 H 7.216165 6.113285 4.886010 4.879147 3.917456 14 C 8.786127 7.823018 6.493199 6.130052 4.859906 15 H 9.506688 8.513478 7.220052 6.923959 5.701333 16 H 9.009089 7.966397 6.662476 6.426968 5.211477 17 O 9.229993 8.430683 7.065163 6.437093 5.060214 18 C 8.580746 7.880959 6.518410 5.762865 4.376224 19 C 7.096432 6.465943 5.111311 4.265094 2.871052 20 H 6.765392 6.249385 4.950774 4.007582 2.723027 21 H 7.103646 6.609920 5.290237 4.291929 2.934521 22 H 9.179775 8.608383 7.262162 6.358460 4.981067 23 H 8.796784 8.021037 6.683536 6.059624 4.741332 24 H 7.364216 6.519573 5.240958 4.808651 3.667079 25 H 4.871349 4.585592 3.391615 2.138393 1.084548 26 H 2.555240 2.749920 2.163889 1.084320 2.145366 27 H 1.091843 2.013048 3.266404 3.905673 5.299668 28 H 1.098753 2.088671 2.716783 2.830728 4.166768 29 H 1.098786 2.088667 2.716354 2.825342 4.166751 6 7 8 9 10 6 C 0.000000 7 C 1.410326 0.000000 8 C 2.437712 1.385282 0.000000 9 H 3.424871 2.154952 1.085781 0.000000 10 H 2.161886 1.086161 2.136859 2.473041 0.000000 11 N 1.421015 2.443183 3.722407 4.596922 2.655312 12 C 2.453245 3.030120 4.341399 5.050798 2.876920 13 H 2.637386 2.659906 3.917301 4.434502 2.213144 14 C 3.753248 4.337648 5.705775 6.355880 3.983455 15 H 4.595285 5.049891 6.376462 6.944882 4.603581 16 H 3.989224 4.371925 5.750161 6.301975 3.840852 17 O 4.244430 5.164532 6.503554 7.291153 5.029771 18 C 3.755602 4.847270 6.117645 6.990129 4.899067 19 C 2.461099 3.746569 4.888186 5.854098 4.086629 20 H 2.650314 3.933033 4.907500 5.900947 4.410007 21 H 2.866554 4.225596 5.249138 6.262630 4.689852 22 H 4.601177 5.798420 7.008248 7.931327 5.939437 23 H 3.987077 4.891963 6.169787 6.960179 4.812266 24 H 2.843800 3.541055 4.691002 5.447396 3.585406 25 H 2.161070 3.396605 3.862527 4.948102 4.303284 26 H 3.412126 3.867213 3.404756 4.296081 4.952780 27 H 6.056395 5.631750 4.362273 4.422553 6.498590 28 H 5.134659 5.045069 4.023501 4.453578 6.038597 29 H 5.132840 5.040346 4.023103 4.449061 6.022417 11 12 13 14 15 11 N 0.000000 12 C 1.469534 0.000000 13 H 2.106487 1.093103 0.000000 14 C 2.451382 1.526494 2.153843 0.000000 15 H 3.403542 2.167916 2.525991 1.094329 0.000000 16 H 2.739664 2.160746 2.455204 1.102687 1.786755 17 O 2.849338 2.434670 3.367271 1.420996 2.024706 18 C 2.440869 2.817944 3.792258 2.335844 3.261411 19 C 1.459688 2.411646 3.358226 2.827147 3.804443 20 H 2.091341 3.356590 4.177595 3.796951 4.826009 21 H 2.138430 2.742144 3.747081 3.281434 4.066967 22 H 3.392468 3.797321 4.821580 3.261419 4.041060 23 H 2.725604 3.236616 4.014937 2.621980 3.604287 24 H 2.131137 1.105618 1.775304 2.159411 2.455424 25 H 2.738034 3.855202 4.439611 4.959488 5.813966 26 H 4.623959 5.656349 5.866955 6.990112 7.787778 27 H 7.472080 8.293819 8.073130 9.739992 10.432947 28 H 6.492374 7.271155 7.210653 8.738286 9.401602 29 H 6.480059 7.525097 7.503231 8.882042 9.692331 16 17 18 19 20 16 H 0.000000 17 O 2.076632 0.000000 18 C 2.623873 1.420413 0.000000 19 C 3.249183 2.440128 1.528706 0.000000 20 H 4.019634 3.371129 2.154691 1.095417 0.000000 21 H 3.971094 2.739806 2.157365 1.106557 1.781224 22 H 3.604137 2.023963 1.094327 2.168508 2.528558 23 H 2.424862 2.076309 1.102450 2.160614 2.447268 24 H 3.069850 2.732683 3.263642 2.724355 3.731974 25 H 5.419895 4.854511 4.059014 2.547725 2.292676 26 H 7.344192 7.147892 6.395763 4.877187 4.502633 27 H 9.927789 10.248911 9.623177 8.151981 7.823491 28 H 9.092521 9.115026 8.535032 7.017389 6.768897 29 H 9.060051 9.201118 8.401231 6.932121 6.442225 21 22 23 24 25 21 H 0.000000 22 H 2.446764 0.000000 23 H 3.066794 1.786127 0.000000 24 H 2.590489 4.051183 3.952545 0.000000 25 H 2.349735 4.448459 4.572477 3.797395 0.000000 26 H 4.754482 6.851095 6.754268 5.593062 2.435084 27 H 8.178978 10.246969 9.804411 8.318712 5.961109 28 H 6.854873 9.076674 8.885585 7.120836 4.662855 29 H 6.987085 8.923129 8.566311 7.605925 4.669583 26 27 28 29 26 H 0.000000 27 H 3.639026 0.000000 28 H 2.352974 1.785680 0.000000 29 H 2.345884 1.785721 1.788566 0.000000 Stoichiometry C11H15NO2 Framework group C1[X(C11H15NO2)] Deg. of freedom 81 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 4.989197 -0.673017 0.239169 2 8 0 4.168483 0.438259 -0.072588 3 6 0 2.811484 0.253553 -0.068900 4 6 0 2.165233 -0.950248 0.211872 5 6 0 0.765929 -1.018094 0.193602 6 6 0 -0.016119 0.098576 -0.123641 7 6 0 0.657062 1.301929 -0.419930 8 6 0 2.039517 1.382728 -0.383936 9 1 0 2.550392 2.311971 -0.617248 10 1 0 0.082568 2.178201 -0.706025 11 7 0 -1.434564 0.058736 -0.199212 12 6 0 -2.155643 1.002146 0.666555 13 1 0 -1.706646 1.995325 0.583656 14 6 0 -3.622384 1.069566 0.249052 15 1 0 -4.189800 1.700001 0.940534 16 1 0 -3.696884 1.496709 -0.764810 17 8 0 -4.229308 -0.214827 0.283793 18 6 0 -3.541597 -1.115503 -0.572600 19 6 0 -2.070967 -1.254762 -0.179158 20 1 0 -1.564583 -1.908146 -0.897909 21 1 0 -2.011226 -1.732035 0.817391 22 1 0 -4.053348 -2.078822 -0.484964 23 1 0 -3.608783 -0.771450 -1.617832 24 1 0 -2.092910 0.692480 1.726066 25 1 0 0.296366 -1.964152 0.440036 26 1 0 2.728385 -1.843426 0.458535 27 1 0 6.018594 -0.313970 0.179610 28 1 0 4.795559 -1.048741 1.253365 29 1 0 4.850580 -1.493802 -0.478068 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4196745 0.2932868 0.2700870 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.4173511460D+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 **** 12 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 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 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 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 **** 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 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 **** There are 240 symmetry adapted cartesian basis functions of A symmetry. There are 240 symmetry adapted basis functions of A symmetry. 240 basis functions, 452 primitive gaussians, 240 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 884.9626443076 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 240 RedAO= T EigKep= 4.08D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -633.365962648 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0094 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17124 -19.14652 -14.33848 -10.23743 -10.23724 Alpha occ. eigenvalues -- -10.23010 -10.22991 -10.21402 -10.21331 -10.21265 Alpha occ. eigenvalues -- -10.18385 -10.18326 -10.18319 -10.18089 -1.05662 Alpha occ. eigenvalues -- -1.03462 -0.93284 -0.83817 -0.77316 -0.75259 Alpha occ. eigenvalues -- -0.74196 -0.70536 -0.66570 -0.65617 -0.60505 Alpha occ. eigenvalues -- -0.58878 -0.56085 -0.53573 -0.51377 -0.48434 Alpha occ. eigenvalues -- -0.47425 -0.46906 -0.46336 -0.45271 -0.45054 Alpha occ. eigenvalues -- -0.43555 -0.43153 -0.41904 -0.40685 -0.39140 Alpha occ. eigenvalues -- -0.38169 -0.37097 -0.36599 -0.35815 -0.34823 Alpha occ. eigenvalues -- -0.32180 -0.31748 -0.30712 -0.26244 -0.24582 Alpha occ. eigenvalues -- -0.24230 -0.18638 Alpha virt. eigenvalues -- 0.00306 0.02311 0.09214 0.09941 0.10983 Alpha virt. eigenvalues -- 0.11455 0.12394 0.12781 0.14080 0.14906 Alpha virt. eigenvalues -- 0.15379 0.15628 0.16056 0.16589 0.17018 Alpha virt. eigenvalues -- 0.17250 0.18396 0.18647 0.19823 0.20761 Alpha virt. eigenvalues -- 0.23019 0.24112 0.24853 0.25108 0.26313 Alpha virt. eigenvalues -- 0.27419 0.28066 0.33584 0.35109 0.35278 Alpha virt. eigenvalues -- 0.38667 0.48129 0.49830 0.50818 0.52862 Alpha virt. eigenvalues -- 0.53219 0.53847 0.54743 0.55545 0.55896 Alpha virt. eigenvalues -- 0.56484 0.56832 0.58025 0.58804 0.59498 Alpha virt. eigenvalues -- 0.59771 0.61277 0.61988 0.62538 0.63013 Alpha virt. eigenvalues -- 0.64778 0.67127 0.68133 0.68372 0.72561 Alpha virt. eigenvalues -- 0.74509 0.75235 0.76311 0.77774 0.79376 Alpha virt. eigenvalues -- 0.82430 0.84073 0.84238 0.84731 0.84925 Alpha virt. eigenvalues -- 0.85239 0.86145 0.87299 0.87837 0.88730 Alpha virt. eigenvalues -- 0.89478 0.91595 0.92297 0.93042 0.93970 Alpha virt. eigenvalues -- 0.94400 0.95944 0.97330 0.99799 1.00917 Alpha virt. eigenvalues -- 1.01435 1.03824 1.05281 1.06691 1.08937 Alpha virt. eigenvalues -- 1.13369 1.15875 1.17196 1.17838 1.19272 Alpha virt. eigenvalues -- 1.20419 1.24227 1.26646 1.29349 1.31319 Alpha virt. eigenvalues -- 1.35692 1.37325 1.37942 1.40180 1.41166 Alpha virt. eigenvalues -- 1.42687 1.46304 1.46835 1.48419 1.51980 Alpha virt. eigenvalues -- 1.52725 1.53198 1.56296 1.62315 1.66907 Alpha virt. eigenvalues -- 1.68381 1.70155 1.71722 1.78503 1.79057 Alpha virt. eigenvalues -- 1.81415 1.83010 1.84239 1.85429 1.86201 Alpha virt. eigenvalues -- 1.89649 1.92686 1.96209 1.97009 1.97988 Alpha virt. eigenvalues -- 1.99317 2.00855 2.01196 2.03061 2.04683 Alpha virt. eigenvalues -- 2.06433 2.07193 2.09871 2.10429 2.11079 Alpha virt. eigenvalues -- 2.11985 2.12531 2.14524 2.15284 2.17853 Alpha virt. eigenvalues -- 2.20330 2.24816 2.25504 2.26330 2.29956 Alpha virt. eigenvalues -- 2.31810 2.32268 2.35568 2.35959 2.42061 Alpha virt. eigenvalues -- 2.44282 2.45655 2.48995 2.50151 2.54025 Alpha virt. eigenvalues -- 2.55184 2.59340 2.61367 2.63391 2.66707 Alpha virt. eigenvalues -- 2.69628 2.70269 2.74549 2.74648 2.77112 Alpha virt. eigenvalues -- 2.79331 2.80508 2.87128 2.94209 2.99149 Alpha virt. eigenvalues -- 3.01899 3.05562 3.22251 3.43928 3.95191 Alpha virt. eigenvalues -- 4.06076 4.11404 4.12031 4.13033 4.20939 Alpha virt. eigenvalues -- 4.23953 4.32657 4.32900 4.37916 4.45632 Alpha virt. eigenvalues -- 4.51804 4.54217 4.79405 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17124 -19.14652 -14.33848 -10.23743 -10.23724 1 1 C 1S 0.00001 0.00000 -0.00000 0.99289 0.00924 2 2S 0.00022 0.00000 0.00000 0.04932 0.00033 3 2PX -0.00019 -0.00000 0.00000 -0.00068 -0.00002 4 2PY 0.00036 -0.00000 -0.00001 0.00061 0.00003 5 2PZ -0.00010 0.00000 0.00000 -0.00018 -0.00001 6 3S -0.00171 -0.00000 -0.00002 -0.01397 -0.00020 7 3PX 0.00034 0.00001 0.00001 0.00074 -0.00055 8 3PY -0.00074 0.00000 0.00001 0.00042 -0.00041 9 3PZ 0.00020 -0.00000 -0.00000 -0.00009 0.00009 10 4XX 0.00011 0.00000 -0.00000 -0.00899 0.00005 11 4YY 0.00029 0.00000 -0.00000 -0.00892 -0.00016 12 4ZZ 0.00004 0.00000 -0.00000 -0.00910 -0.00005 13 4XY -0.00019 0.00000 0.00000 -0.00012 -0.00010 14 4XZ 0.00005 0.00000 -0.00000 0.00003 0.00003 15 4YZ -0.00009 -0.00000 0.00000 -0.00006 0.00003 16 2 O 1S 0.99263 -0.00000 -0.00000 -0.00007 0.00015 17 2S 0.02545 -0.00000 -0.00002 0.00006 0.00115 18 2PX -0.00033 0.00000 -0.00000 -0.00006 -0.00005 19 2PY -0.00087 -0.00000 0.00000 -0.00003 0.00002 20 2PZ 0.00021 0.00000 -0.00000 0.00001 -0.00001 21 3S 0.01519 0.00002 0.00016 0.00076 -0.00643 22 3PX -0.00111 -0.00001 -0.00003 0.00029 0.00325 23 3PY -0.00009 -0.00000 -0.00003 0.00077 0.00030 24 3PZ -0.00001 0.00000 0.00001 -0.00019 0.00002 25 4XX -0.00841 -0.00000 -0.00001 -0.00028 -0.00044 26 4YY -0.00852 -0.00000 -0.00001 -0.00047 0.00068 27 4ZZ -0.00840 -0.00000 -0.00001 0.00009 0.00086 28 4XY 0.00006 0.00000 0.00000 0.00030 -0.00017 29 4XZ -0.00002 0.00000 -0.00000 -0.00009 -0.00000 30 4YZ 0.00004 -0.00000 0.00000 0.00019 0.00005 31 3 C 1S -0.00005 -0.00000 -0.00001 -0.00926 0.99290 32 2S 0.00009 0.00000 -0.00002 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204 4XZ -0.00041 0.00033 0.01058 -0.00559 -0.00641 205 4YZ 0.00104 -0.00206 -0.00518 0.00897 0.01789 206 19 C 1S 0.01076 -0.02122 -0.06444 0.00173 -0.01935 207 2S -0.02207 0.03696 0.13290 -0.00415 0.04408 208 2PX 0.06484 -0.13455 -0.30059 0.02048 -0.09633 209 2PY -0.01105 0.02516 0.03842 0.01291 0.01193 210 2PZ 0.01522 -0.03304 -0.08637 0.01506 -0.01210 211 3S 0.01306 -0.00040 0.14131 0.01280 0.03912 212 3PX 0.00964 -0.03649 -0.13338 0.02478 -0.04798 213 3PY -0.00232 0.00927 0.01944 0.01555 -0.01584 214 3PZ -0.00186 -0.00125 -0.04147 0.00451 -0.00907 215 4XX -0.00633 0.01179 0.00691 -0.00326 0.00598 216 4YY 0.00240 -0.00571 -0.01079 0.00012 -0.00186 217 4ZZ 0.00141 -0.00396 -0.00551 0.00318 -0.00690 218 4XY 0.00053 -0.00105 -0.00531 -0.00939 0.00014 219 4XZ -0.00305 0.00602 0.00665 0.00078 -0.00706 220 4YZ -0.00009 0.00029 0.00118 -0.00292 0.00190 221 20 H 1S 0.00977 -0.02327 -0.02345 0.00329 -0.00107 222 2S 0.01093 -0.02365 -0.04904 0.00890 -0.00293 223 21 H 1S 0.00810 -0.02213 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0.06999 199 3PZ -0.02829 0.00966 -0.00721 0.06526 200 4XX -0.00570 0.00210 0.00017 0.00351 0.00190 201 4YY -0.00068 -0.00495 -0.00398 0.00155 -0.00025 202 4ZZ -0.00121 0.00003 0.00424 -0.00528 -0.00115 203 4XY 0.00521 -0.00030 -0.00836 -0.00091 -0.00068 204 4XZ 0.00278 0.00331 -0.00111 -0.00206 0.00001 205 4YZ -0.00383 -0.00003 0.00228 0.00605 -0.00008 206 19 C 1S 0.00544 -0.00902 -0.00148 -0.00274 -0.00668 207 2S 0.01066 0.02991 0.00467 0.01021 0.01206 208 2PX -0.13311 -0.11037 -0.00198 -0.04097 -0.00871 209 2PY 0.03842 0.00875 -0.00265 0.00390 0.00115 210 2PZ -0.02619 -0.04435 0.01831 0.00271 -0.00680 211 3S -0.02683 0.02176 0.01365 0.00281 0.01499 212 3PX -0.03072 -0.04064 0.00325 -0.01893 -0.00636 213 3PY 0.01623 0.00965 -0.00333 -0.00313 -0.00201 214 3PZ 0.00821 -0.01586 0.00259 -0.00464 -0.00463 215 4XX 0.01221 0.00405 -0.00245 0.00135 0.00002 216 4YY -0.00609 -0.00457 0.00000 -0.00048 -0.00017 217 4ZZ -0.00484 -0.00239 0.00205 -0.00204 -0.00038 218 4XY 0.00012 -0.00272 -0.00409 0.00021 -0.00002 219 4XZ 0.00713 0.00212 0.00013 -0.00337 -0.00011 220 4YZ 0.00154 0.00128 -0.00322 -0.00162 0.00024 221 20 H 1S -0.03853 -0.00610 -0.00389 -0.00931 0.00369 222 2S -0.02636 -0.00737 -0.00759 -0.00872 -0.00094 223 21 H 1S -0.03593 -0.02448 0.02205 0.00016 -0.00098 224 2S -0.04884 -0.02922 0.02726 -0.00122 -0.00485 225 22 H 1S 0.09533 -0.04715 -0.09876 0.00626 -0.00441 226 2S 0.02063 -0.04526 -0.07672 0.01324 -0.00330 227 23 H 1S 0.10408 -0.00196 0.03301 -0.09830 -0.01046 228 2S 0.01395 -0.00550 0.02992 -0.07077 -0.01011 229 24 H 1S -0.02231 -0.00491 -0.00030 0.01040 0.00048 230 2S -0.03862 -0.00461 0.00378 0.01917 -0.00083 231 25 H 1S 0.02196 0.00910 0.00088 0.00380 0.00019 232 2S 0.00632 -0.00200 0.00477 -0.00003 -0.00035 233 26 H 1S -0.00313 -0.00118 0.00012 0.00083 -0.00010 234 2S -0.00295 -0.00092 0.00038 0.00231 -0.00012 235 27 H 1S -0.00059 -0.00027 -0.00009 0.00013 -0.00002 236 2S -0.00002 -0.00013 -0.00006 0.00047 -0.00003 237 28 H 1S 0.00174 0.00038 -0.00048 -0.00034 -0.00001 238 2S 0.00583 0.00138 -0.00188 -0.00169 -0.00008 239 29 H 1S -0.00075 0.00013 0.00047 0.00018 0.00003 240 2S -0.00503 -0.00086 0.00230 0.00177 0.00006 201 202 203 204 205 201 4YY 0.00201 202 4ZZ -0.00101 0.00278 203 4XY 0.00040 0.00003 0.00191 204 4XZ -0.00005 -0.00018 0.00063 0.00120 205 4YZ 0.00044 -0.00014 -0.00071 -0.00085 0.00157 206 19 C 1S 0.00231 0.00227 0.00177 -0.00271 0.00067 207 2S -0.00524 -0.00571 -0.00334 0.00512 -0.00114 208 2PX 0.00875 0.00990 0.00135 -0.00847 0.00404 209 2PY -0.00187 -0.00183 0.00886 0.00150 0.00092 210 2PZ 0.00144 0.00808 0.00105 0.00852 -0.00294 211 3S -0.00671 -0.00701 -0.00722 0.00421 -0.00183 212 3PX 0.00370 0.00643 0.00120 -0.00348 0.00234 213 3PY -0.00316 0.00370 0.00477 0.00023 0.00024 214 3PZ 0.00143 0.00406 0.00159 0.00422 -0.00072 215 4XX 0.00001 -0.00054 0.00013 -0.00011 0.00018 216 4YY 0.00038 0.00013 0.00040 -0.00034 0.00020 217 4ZZ -0.00006 0.00077 -0.00044 0.00015 -0.00030 218 4XY 0.00041 -0.00033 0.00086 0.00017 -0.00021 219 4XZ -0.00044 0.00023 0.00017 0.00048 -0.00056 220 4YZ 0.00007 -0.00039 -0.00010 -0.00051 0.00035 221 20 H 1S 0.00083 -0.00147 -0.00520 -0.00548 0.00291 222 2S 0.00139 0.00147 -0.00292 -0.00605 0.00398 223 21 H 1S -0.00072 0.00511 -0.00292 0.00605 -0.00315 224 2S -0.00123 0.00926 -0.00083 0.00394 -0.00381 225 22 H 1S 0.01275 -0.00952 0.01366 0.00071 -0.00292 226 2S 0.01269 -0.00862 0.01111 0.00073 -0.00120 227 23 H 1S -0.00788 0.01675 0.00194 0.00245 -0.00931 228 2S -0.00894 0.01975 0.00214 0.00147 -0.00739 229 24 H 1S 0.00043 -0.00008 -0.00044 -0.00055 -0.00062 230 2S -0.00046 0.00271 0.00093 -0.00053 -0.00131 231 25 H 1S -0.00020 -0.00048 0.00064 0.00013 0.00005 232 2S 0.00035 0.00031 0.00029 -0.00004 0.00012 233 26 H 1S 0.00009 0.00006 -0.00000 -0.00004 -0.00004 234 2S 0.00015 -0.00005 0.00020 -0.00009 -0.00001 235 27 H 1S 0.00002 0.00002 -0.00000 -0.00000 -0.00000 236 2S 0.00003 0.00003 -0.00000 -0.00001 -0.00001 237 28 H 1S -0.00005 0.00002 -0.00005 0.00004 0.00000 238 2S -0.00019 0.00009 -0.00017 0.00012 0.00004 239 29 H 1S 0.00003 -0.00004 0.00003 -0.00003 -0.00000 240 2S 0.00018 -0.00009 0.00017 -0.00012 -0.00005 206 207 208 209 210 206 19 C 1S 2.05100 207 2S -0.05581 0.31368 208 2PX 0.00386 -0.01116 0.40545 209 2PY 0.01077 -0.01474 -0.02546 0.36384 210 2PZ -0.00096 -0.00124 -0.00644 0.00315 0.41879 211 3S -0.18015 0.28093 -0.02501 -0.02599 0.00897 212 3PX 0.00719 -0.01214 0.17458 -0.02007 -0.00099 213 3PY 0.01189 -0.02761 -0.00724 0.14705 0.00344 214 3PZ -0.00225 0.00316 0.00994 0.00589 0.17833 215 4XX -0.01541 -0.00530 -0.01261 0.00335 -0.00861 216 4YY -0.01632 -0.00340 0.01338 0.01212 -0.00209 217 4ZZ -0.01765 -0.00080 0.00448 -0.01758 0.01175 218 4XY 0.00120 -0.00217 0.00429 0.01697 0.00559 219 4XZ 0.00087 -0.00185 -0.00960 0.00589 0.00685 220 4YZ -0.00027 0.00095 0.00589 -0.00244 -0.01941 221 20 H 1S -0.05445 0.10662 0.13046 -0.15510 -0.18155 222 2S -0.00618 0.02099 0.11962 -0.12087 -0.15681 223 21 H 1S -0.05329 0.10238 0.01602 -0.10632 0.24381 224 2S -0.00246 0.01182 0.01848 -0.09112 0.21633 225 22 H 1S 0.01099 -0.02399 0.03178 0.00782 0.00343 226 2S 0.01440 -0.02862 0.06059 0.01027 0.00852 227 23 H 1S 0.00869 -0.02419 0.03333 -0.00363 0.02742 228 2S 0.01421 -0.03396 0.06625 -0.02319 0.06107 229 24 H 1S 0.00382 -0.01042 -0.00785 -0.00943 -0.01335 230 2S 0.00374 -0.01207 -0.00426 -0.01980 0.00644 231 25 H 1S 0.00374 -0.00811 -0.00833 0.01493 -0.00198 232 2S -0.00217 0.00173 0.01368 0.00166 0.01069 233 26 H 1S 0.00030 -0.00094 0.00041 -0.00294 0.00027 234 2S 0.00179 -0.00319 -0.00110 -0.00030 -0.00142 235 27 H 1S -0.00001 -0.00005 0.00022 -0.00054 0.00016 236 2S 0.00022 -0.00031 0.00060 -0.00120 0.00052 237 28 H 1S 0.00004 -0.00016 -0.00062 0.00029 0.00056 238 2S 0.00015 -0.00053 -0.00182 0.00022 0.00151 239 29 H 1S -0.00007 0.00015 0.00032 0.00025 -0.00077 240 2S -0.00001 0.00005 0.00117 -0.00041 -0.00155 211 212 213 214 215 211 3S 0.30429 212 3PX -0.02682 0.08648 213 3PY -0.02696 -0.00140 0.07499 214 3PZ 0.00261 0.00968 0.00658 0.08615 215 4XX -0.00410 -0.00468 0.00183 -0.00284 0.00147 216 4YY -0.00467 0.00463 0.00384 -0.00109 -0.00045 217 4ZZ 0.00175 0.00249 -0.00632 0.00442 -0.00052 218 4XY -0.00317 0.00052 0.00613 0.00252 0.00016 219 4XZ -0.00045 -0.00404 0.00298 0.00335 0.00034 220 4YZ 0.00152 0.00219 -0.00076 -0.00605 0.00052 221 20 H 1S 0.09367 0.05721 -0.06899 -0.07053 -0.00285 222 2S 0.00824 0.05651 -0.04436 -0.05322 -0.00114 223 21 H 1S 0.09874 0.00879 -0.04866 0.09791 -0.00932 224 2S 0.00326 0.01342 -0.03380 0.07423 -0.00941 225 22 H 1S -0.05460 0.01467 -0.00728 0.01031 0.00404 226 2S -0.05198 0.02381 -0.00757 0.00771 0.00045 227 23 H 1S -0.03678 0.03235 0.02048 0.01878 -0.00123 228 2S -0.04688 0.04333 0.01951 0.02555 -0.00523 229 24 H 1S -0.01353 -0.00693 0.00480 -0.01871 -0.00047 230 2S -0.02992 -0.00180 0.00062 -0.01874 -0.00265 231 25 H 1S -0.01255 0.01497 0.01035 0.00356 0.00091 232 2S 0.00090 0.02046 0.00517 0.00750 -0.00122 233 26 H 1S -0.00027 0.00061 -0.00139 -0.00036 -0.00040 234 2S -0.00494 0.00081 -0.00069 -0.00172 -0.00055 235 27 H 1S -0.00013 0.00007 -0.00052 -0.00003 -0.00009 236 2S -0.00170 0.00106 -0.00118 0.00008 -0.00015 237 28 H 1S 0.00036 -0.00022 0.00074 0.00175 0.00018 238 2S 0.00032 -0.00107 0.00186 0.00591 0.00054 239 29 H 1S 0.00026 0.00062 -0.00010 -0.00163 -0.00006 240 2S -0.00141 0.00097 -0.00170 -0.00607 -0.00042 216 217 218 219 220 216 4YY 0.00155 217 4ZZ -0.00039 0.00153 218 4XY 0.00067 -0.00075 0.00149 219 4XZ -0.00030 -0.00010 0.00024 0.00084 220 4YZ 0.00007 -0.00060 -0.00027 -0.00012 0.00219 221 20 H 1S -0.00040 0.00289 -0.00916 -0.00854 0.01299 222 2S 0.00090 0.00158 -0.00767 -0.00672 0.01335 223 21 H 1S -0.00425 0.01287 -0.00249 0.00070 -0.01339 224 2S -0.00197 0.01277 -0.00219 -0.00014 -0.01721 225 22 H 1S 0.00199 -0.00277 0.00724 -0.00090 0.00116 226 2S 0.00380 -0.00189 0.00648 -0.00275 -0.00031 227 23 H 1S -0.00058 0.00494 -0.00226 0.00621 -0.00292 228 2S 0.00074 0.00739 -0.00224 0.00328 -0.00583 229 24 H 1S -0.00015 0.00134 -0.00021 -0.00182 -0.00210 230 2S 0.00049 0.00335 -0.00048 -0.00315 -0.00775 231 25 H 1S -0.00016 -0.00118 -0.00078 0.00076 -0.00053 232 2S 0.00050 0.00045 -0.00160 -0.00005 -0.00126 233 26 H 1S 0.00020 0.00019 -0.00017 -0.00025 -0.00023 234 2S 0.00048 0.00002 -0.00032 -0.00036 -0.00051 235 27 H 1S 0.00001 0.00003 -0.00001 -0.00005 -0.00005 236 2S 0.00002 0.00007 -0.00004 -0.00009 -0.00012 237 28 H 1S -0.00006 -0.00007 0.00005 0.00006 0.00021 238 2S -0.00022 -0.00025 0.00002 0.00028 0.00096 239 29 H 1S 0.00006 0.00004 0.00003 -0.00000 -0.00016 240 2S 0.00022 0.00025 -0.00006 -0.00023 -0.00103 221 222 223 224 225 221 20 H 1S 0.21660 222 2S 0.16606 0.15499 223 21 H 1S -0.02741 -0.05601 0.21629 224 2S -0.05780 -0.06962 0.18192 0.20397 225 22 H 1S -0.00820 -0.00259 -0.01531 -0.01724 0.21910 226 2S -0.00463 -0.00149 -0.00823 -0.00314 0.16724 227 23 H 1S -0.01332 -0.00469 0.02544 0.05260 -0.02811 228 2S -0.01460 -0.00377 0.05393 0.09502 -0.05331 229 24 H 1S 0.00010 -0.00064 0.00228 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-0.00000 0.00000 0.00000 232 2S 0.00002 0.00000 0.00001 0.00000 0.00006 233 26 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 234 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 235 27 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 236 2S 0.00000 0.00000 0.00000 0.00000 0.00000 237 28 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 238 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 239 29 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 240 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 231 232 233 234 235 231 25 H 1S 0.21832 232 2S 0.11235 0.15754 233 26 H 1S -0.00002 -0.00093 0.21748 234 2S -0.00094 -0.00387 0.11200 0.15700 235 27 H 1S -0.00000 -0.00000 0.00000 -0.00002 0.21591 236 2S -0.00000 -0.00000 0.00002 -0.00013 0.10181 237 28 H 1S 0.00000 -0.00000 -0.00001 0.00037 -0.00047 238 2S 0.00000 -0.00000 -0.00021 0.00153 -0.00699 239 29 H 1S 0.00000 -0.00000 -0.00001 0.00040 -0.00047 240 2S 0.00000 0.00001 -0.00017 0.00192 -0.00697 236 237 238 239 240 236 2S 0.12230 237 28 H 1S -0.00645 0.21653 238 2S -0.01843 0.11201 0.16652 239 29 H 1S -0.00643 -0.00054 -0.00911 0.21652 240 2S -0.01831 -0.00913 -0.03249 0.11199 0.16675 Gross orbital populations: 1 1 1 C 1S 1.99180 2 2S 0.68780 3 2PX 0.68651 4 2PY 0.64763 5 2PZ 0.73990 6 3S 0.57745 7 3PX 0.28005 8 3PY 0.22532 9 3PZ 0.32210 10 4XX 0.00804 11 4YY 0.00455 12 4ZZ 0.00590 13 4XY 0.01394 14 4XZ 0.00392 15 4YZ 0.01667 16 2 O 1S 1.99216 17 2S 0.88943 18 2PX 0.84125 19 2PY 0.97780 20 2PZ 1.10993 21 3S 1.02840 22 3PX 0.42653 23 3PY 0.55874 24 3PZ 0.67795 25 4XX 0.01234 26 4YY -0.00455 27 4ZZ -0.01499 28 4XY 0.00821 29 4XZ 0.00526 30 4YZ 0.00364 31 3 C 1S 1.99203 32 2S 0.71529 33 2PX 0.63128 34 2PY 0.78536 35 2PZ 0.61628 36 3S 0.38907 37 3PX 0.01522 38 3PY 0.08998 39 3PZ 0.35991 40 4XX 0.01067 41 4YY 0.00048 42 4ZZ -0.02420 43 4XY 0.02066 44 4XZ 0.01562 45 4YZ 0.00657 46 4 C 1S 1.99185 47 2S 0.70234 48 2PX 0.75313 49 2PY 0.73527 50 2PZ 0.60889 51 3S 0.50943 52 3PX 0.23615 53 3PY 0.20681 54 3PZ 0.45522 55 4XX 0.00342 56 4YY 0.00648 57 4ZZ -0.02295 58 4XY 0.01329 59 4XZ 0.00574 60 4YZ 0.00394 61 5 C 1S 1.99188 62 2S 0.70440 63 2PX 0.75281 64 2PY 0.74114 65 2PZ 0.59383 66 3S 0.52417 67 3PX 0.20458 68 3PY 0.23718 69 3PZ 0.43525 70 4XX 0.00265 71 4YY 0.00752 72 4ZZ -0.02273 73 4XY 0.01250 74 4XZ 0.00643 75 4YZ 0.00358 76 6 C 1S 1.99196 77 2S 0.71393 78 2PX 0.68617 79 2PY 0.76938 80 2PZ 0.60927 81 3S 0.38971 82 3PX 0.02658 83 3PY 0.10858 84 3PZ 0.36125 85 4XX 0.00786 86 4YY 0.00035 87 4ZZ -0.02372 88 4XY 0.01580 89 4XZ 0.01359 90 4YZ 0.00581 91 7 C 1S 1.99189 92 2S 0.70727 93 2PX 0.75964 94 2PY 0.73589 95 2PZ 0.59065 96 3S 0.52079 97 3PX 0.20705 98 3PY 0.22770 99 3PZ 0.41918 100 4XX 0.00355 101 4YY 0.00526 102 4ZZ -0.02249 103 4XY 0.01314 104 4XZ 0.00634 105 4YZ 0.00398 106 8 C 1S 1.99188 107 2S 0.70701 108 2PX 0.76256 109 2PY 0.73393 110 2PZ 0.59742 111 3S 0.52590 112 3PX 0.19845 113 3PY 0.22278 114 3PZ 0.43018 115 4XX 0.00297 116 4YY 0.00605 117 4ZZ -0.02274 118 4XY 0.01346 119 4XZ 0.00617 120 4YZ 0.00347 121 9 H 1S 0.53031 122 2S 0.33364 123 10 H 1S 0.53377 124 2S 0.33741 125 11 N 1S 1.99175 126 2S 0.75986 127 2PX 0.76293 128 2PY 0.78651 129 2PZ 0.96969 130 3S 0.92499 131 3PX 0.36286 132 3PY 0.34081 133 3PZ 0.59860 134 4XX 0.00642 135 4YY -0.00079 136 4ZZ -0.02170 137 4XY 0.00891 138 4XZ 0.00745 139 4YZ 0.00638 140 12 C 1S 1.99216 141 2S 0.68872 142 2PX 0.70301 143 2PY 0.69588 144 2PZ 0.69016 145 3S 0.54349 146 3PX 0.23516 147 3PY 0.26537 148 3PZ 0.29096 149 4XX -0.00204 150 4YY 0.00704 151 4ZZ 0.00847 152 4XY 0.01033 153 4XZ 0.00798 154 4YZ 0.00802 155 13 H 1S 0.53342 156 2S 0.31774 157 14 C 1S 1.99215 158 2S 0.69235 159 2PX 0.70286 160 2PY 0.60427 161 2PZ 0.74765 162 3S 0.52843 163 3PX 0.22241 164 3PY 0.18263 165 3PZ 0.30854 166 4XX -0.00074 167 4YY 0.00572 168 4ZZ 0.00631 169 4XY 0.01611 170 4XZ 0.00714 171 4YZ 0.01562 172 15 H 1S 0.53581 173 2S 0.31797 174 16 H 1S 0.53395 175 2S 0.33774 176 17 O 1S 1.99238 177 2S 0.89731 178 2PX 1.03164 179 2PY 0.83216 180 2PZ 1.04882 181 3S 0.99518 182 3PX 0.62889 183 3PY 0.40716 184 3PZ 0.62048 185 4XX -0.00822 186 4YY 0.01050 187 4ZZ -0.00832 188 4XY 0.00849 189 4XZ 0.00516 190 4YZ 0.00551 191 18 C 1S 1.99217 192 2S 0.69242 193 2PX 0.69269 194 2PY 0.68084 195 2PZ 0.68044 196 3S 0.52972 197 3PX 0.21636 198 3PY 0.24651 199 3PZ 0.25269 200 4XX -0.00057 201 4YY 0.00709 202 4ZZ 0.00935 203 4XY 0.01406 204 4XZ 0.00930 205 4YZ 0.01109 206 19 C 1S 1.99214 207 2S 0.68752 208 2PX 0.71007 209 2PY 0.65419 210 2PZ 0.73201 211 3S 0.53508 212 3PX 0.24339 213 3PY 0.21987 214 3PZ 0.32336 215 4XX -0.00169 216 4YY 0.00283 217 4ZZ 0.00494 218 4XY 0.01171 219 4XZ 0.00646 220 4YZ 0.01585 221 20 H 1S 0.53186 222 2S 0.31748 223 21 H 1S 0.53099 224 2S 0.34034 225 22 H 1S 0.53604 226 2S 0.31872 227 23 H 1S 0.53402 228 2S 0.33606 229 24 H 1S 0.52963 230 2S 0.33646 231 25 H 1S 0.53475 232 2S 0.33651 233 26 H 1S 0.53342 234 2S 0.33826 235 27 H 1S 0.53174 236 2S 0.30119 237 28 H 1S 0.53186 238 2S 0.31955 239 29 H 1S 0.53184 240 2S 0.31971 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890466 0.252628 -0.044166 -0.006805 0.000407 -0.000010 2 O 0.252628 8.204935 0.276280 -0.061721 0.003981 0.000171 3 C -0.044166 0.276280 4.514692 0.478293 -0.004290 -0.033959 4 C -0.006805 -0.061721 0.478293 5.126642 0.457836 -0.010444 5 C 0.000407 0.003981 -0.004290 0.457836 5.046627 0.534388 6 C -0.000010 0.000171 -0.033959 -0.010444 0.534388 4.547094 7 C -0.000121 0.003172 -0.019790 -0.041991 -0.057096 0.524467 8 C 0.004132 -0.053280 0.536892 -0.065074 -0.039524 -0.019327 9 H -0.000227 0.000099 -0.036721 0.007772 0.000104 0.004042 10 H 0.000003 -0.000057 0.004513 0.000092 0.007038 -0.042410 11 N -0.000000 0.000000 0.000271 0.006251 -0.071154 0.297240 12 C -0.000000 -0.000000 0.000000 -0.000049 0.001946 -0.037291 13 H 0.000000 -0.000000 -0.000006 0.000011 -0.000324 -0.007391 14 C 0.000000 0.000000 -0.000000 0.000002 -0.000113 0.003447 15 H 0.000000 -0.000000 -0.000000 -0.000000 0.000004 -0.000050 16 H 0.000000 -0.000000 0.000000 -0.000000 -0.000004 -0.000360 17 O -0.000000 0.000000 -0.000000 0.000000 -0.000008 -0.000118 18 C 0.000000 -0.000000 0.000000 -0.000005 0.000607 0.003323 19 C 0.000000 -0.000000 -0.000003 0.000111 -0.009102 -0.042285 20 H 0.000000 0.000000 -0.000012 0.000097 0.004256 -0.004520 21 H 0.000000 0.000000 -0.000003 -0.000193 0.002106 -0.002596 22 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000006 -0.000085 23 H -0.000000 0.000000 0.000000 -0.000000 -0.000017 -0.000219 24 H 0.000000 0.000000 -0.000008 -0.000092 0.001834 0.000881 25 H -0.000009 -0.000048 0.003148 -0.042092 0.351609 -0.040440 26 H 0.005978 -0.007729 -0.045598 0.350023 -0.035538 0.002960 27 H 0.386314 -0.033859 0.003219 0.000208 0.000003 -0.000000 28 H 0.361719 -0.036283 -0.004054 0.005003 -0.000218 0.000003 29 H 0.361261 -0.036182 -0.004485 0.005145 -0.000159 -0.000008 7 8 9 10 11 12 1 C -0.000121 0.004132 -0.000227 0.000003 -0.000000 -0.000000 2 O 0.003172 -0.053280 0.000099 -0.000057 0.000000 -0.000000 3 C -0.019790 0.536892 -0.036721 0.004513 0.000271 0.000000 4 C -0.041991 -0.065074 0.007772 0.000092 0.006251 -0.000049 5 C -0.057096 -0.039524 0.000104 0.007038 -0.071154 0.001946 6 C 0.524467 -0.019327 0.004042 -0.042410 0.297240 -0.037291 7 C 4.982115 0.529192 -0.040505 0.346893 -0.064407 -0.010124 8 C 0.529192 4.973793 0.343174 -0.040374 0.004743 0.000079 9 H -0.040505 0.343174 0.593312 -0.006885 -0.000096 0.000001 10 H 0.346893 -0.040374 -0.006885 0.604896 -0.005025 -0.000114 11 N -0.064407 0.004743 -0.000096 -0.005025 7.012817 0.304315 12 C -0.010124 0.000079 0.000001 -0.000114 0.304315 5.038745 13 H 0.005291 -0.000068 0.000012 0.002672 -0.039163 0.357002 14 C 0.000207 -0.000002 -0.000000 -0.000327 -0.043636 0.343801 15 H -0.000005 0.000000 0.000000 0.000016 0.003875 -0.035927 16 H 0.000013 0.000000 -0.000000 0.000107 -0.000214 -0.053485 17 O 0.000001 0.000000 0.000000 -0.000000 -0.007746 -0.043489 18 C -0.000183 0.000002 -0.000000 -0.000010 -0.044029 -0.016214 19 C 0.005097 -0.000116 0.000002 -0.000099 0.307785 -0.044311 20 H 0.000077 -0.000024 0.000000 -0.000006 -0.039515 0.006513 21 H -0.000040 0.000010 -0.000000 0.000024 -0.052815 -0.007939 22 H 0.000003 -0.000000 0.000000 0.000000 0.003933 -0.000359 23 H -0.000011 -0.000000 -0.000000 0.000008 -0.000713 -0.000988 24 H 0.001276 0.000014 -0.000001 0.000403 -0.055902 0.342552 25 H 0.005559 0.000613 0.000015 -0.000187 -0.012044 0.000044 26 H 0.000755 0.004669 -0.000181 0.000016 -0.000108 0.000001 27 H 0.000004 -0.000110 -0.000030 -0.000000 -0.000000 0.000000 28 H -0.000004 0.000065 0.000033 -0.000000 0.000000 0.000000 29 H -0.000002 0.000019 0.000027 0.000000 -0.000000 -0.000000 13 14 15 16 17 18 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 -0.000006 -0.000000 -0.000000 0.000000 -0.000000 0.000000 4 C 0.000011 0.000002 -0.000000 -0.000000 0.000000 -0.000005 5 C -0.000324 -0.000113 0.000004 -0.000004 -0.000008 0.000607 6 C -0.007391 0.003447 -0.000050 -0.000360 -0.000118 0.003323 7 C 0.005291 0.000207 -0.000005 0.000013 0.000001 -0.000183 8 C -0.000068 -0.000002 0.000000 0.000000 0.000000 0.000002 9 H 0.000012 -0.000000 0.000000 -0.000000 0.000000 -0.000000 10 H 0.002672 -0.000327 0.000016 0.000107 -0.000000 -0.000010 11 N -0.039163 -0.043636 0.003875 -0.000214 -0.007746 -0.044029 12 C 0.357002 0.343801 -0.035927 -0.053485 -0.043489 -0.016214 13 H 0.585734 -0.020733 -0.000394 -0.000874 0.003064 0.000108 14 C -0.020733 4.863703 0.372392 0.349995 0.263530 -0.040105 15 H -0.000394 0.372392 0.582111 -0.036770 -0.035654 0.006368 16 H -0.000874 0.349995 -0.036770 0.642676 -0.041853 -0.009143 17 O 0.003064 0.263530 -0.035654 -0.041853 8.182903 0.264089 18 C 0.000108 -0.040105 0.006368 -0.009143 0.264089 4.859005 19 C 0.005971 -0.015988 -0.000415 -0.001002 -0.043887 0.351461 20 H -0.000120 -0.000078 0.000010 0.000055 0.003034 -0.018748 21 H -0.000269 -0.000159 0.000091 0.000478 0.000300 -0.044292 22 H 0.000011 0.006420 -0.000199 -0.000071 -0.035655 0.372398 23 H 0.000064 -0.009155 -0.000066 0.015010 -0.041501 0.349963 24 H -0.039433 -0.041733 -0.001610 0.007132 0.000125 -0.000415 25 H -0.000005 -0.000010 0.000000 -0.000000 0.000000 -0.000022 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 0.000000 29 H -0.000000 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 -0.000003 -0.000012 -0.000003 -0.000000 0.000000 -0.000008 4 C 0.000111 0.000097 -0.000193 -0.000000 -0.000000 -0.000092 5 C -0.009102 0.004256 0.002106 -0.000006 -0.000017 0.001834 6 C -0.042285 -0.004520 -0.002596 -0.000085 -0.000219 0.000881 7 C 0.005097 0.000077 -0.000040 0.000003 -0.000011 0.001276 8 C -0.000116 -0.000024 0.000010 -0.000000 -0.000000 0.000014 9 H 0.000002 0.000000 -0.000000 0.000000 -0.000000 -0.000001 10 H -0.000099 -0.000006 0.000024 0.000000 0.000008 0.000403 11 N 0.307785 -0.039515 -0.052815 0.003933 -0.000713 -0.055902 12 C -0.044311 0.006513 -0.007939 -0.000359 -0.000988 0.342552 13 H 0.005971 -0.000120 -0.000269 0.000011 0.000064 -0.039433 14 C -0.015988 -0.000078 -0.000159 0.006420 -0.009155 -0.041733 15 H -0.000415 0.000010 0.000091 -0.000199 -0.000066 -0.001610 16 H -0.001002 0.000055 0.000478 -0.000071 0.015010 0.007132 17 O -0.043887 0.003034 0.000300 -0.035655 -0.041501 0.000125 18 C 0.351461 -0.018748 -0.044292 0.372398 0.349963 -0.000415 19 C 5.017937 0.355598 0.340235 -0.036601 -0.051896 -0.008014 20 H 0.355598 0.590217 -0.045366 -0.000480 -0.001452 -0.000346 21 H 0.340235 -0.045366 0.659769 -0.001590 0.007202 0.013530 22 H -0.036601 -0.000480 -0.001590 0.584011 -0.037081 0.000090 23 H -0.051896 -0.001452 0.007202 -0.037081 0.640441 0.000479 24 H -0.008014 -0.000346 0.013530 0.000090 0.000479 0.645269 25 H 0.007258 0.000145 0.002842 0.000018 0.000007 0.000058 26 H -0.000002 -0.000001 0.000007 0.000000 0.000000 0.000001 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 -0.000000 29 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 25 26 27 28 29 1 C -0.000009 0.005978 0.386314 0.361719 0.361261 2 O -0.000048 -0.007729 -0.033859 -0.036283 -0.036182 3 C 0.003148 -0.045598 0.003219 -0.004054 -0.004485 4 C -0.042092 0.350023 0.000208 0.005003 0.005145 5 C 0.351609 -0.035538 0.000003 -0.000218 -0.000159 6 C -0.040440 0.002960 -0.000000 0.000003 -0.000008 7 C 0.005559 0.000755 0.000004 -0.000004 -0.000002 8 C 0.000613 0.004669 -0.000110 0.000065 0.000019 9 H 0.000015 -0.000181 -0.000030 0.000033 0.000027 10 H -0.000187 0.000016 -0.000000 -0.000000 0.000000 11 N -0.012044 -0.000108 -0.000000 0.000000 -0.000000 12 C 0.000044 0.000001 0.000000 0.000000 -0.000000 13 H -0.000005 0.000000 -0.000000 0.000000 -0.000000 14 C -0.000010 -0.000000 -0.000000 -0.000000 0.000000 15 H 0.000000 0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 -0.000000 18 C -0.000022 -0.000000 -0.000000 0.000000 -0.000000 19 C 0.007258 -0.000002 0.000000 0.000000 0.000000 20 H 0.000145 -0.000001 -0.000000 0.000000 -0.000000 21 H 0.002842 0.000007 0.000000 -0.000000 0.000000 22 H 0.000018 0.000000 0.000000 -0.000000 0.000000 23 H 0.000007 0.000000 0.000000 -0.000000 0.000000 24 H 0.000058 0.000001 0.000000 -0.000000 0.000000 25 H 0.600557 -0.005755 -0.000000 -0.000001 0.000005 26 H -0.005755 0.598476 -0.000122 0.001691 0.002137 27 H -0.000000 -0.000122 0.541823 -0.032335 -0.032179 28 H -0.000001 0.001691 -0.032335 0.607062 -0.051272 29 H 0.000005 0.002137 -0.032179 -0.051272 0.607243 Mulliken charges: 1 1 C -0.211569 2 O -0.512107 3 C 0.375787 4 C -0.209020 5 C -0.195195 6 C 0.323498 7 C -0.169842 8 C -0.179496 9 H 0.136052 10 H 0.128814 11 N -0.504663 12 C -0.144710 13 H 0.148841 14 C -0.031461 15 H 0.146221 16 H 0.128310 17 O -0.467136 18 C -0.034160 19 C -0.137732 20 H 0.150666 21 H 0.128669 22 H 0.145242 23 H 0.129925 24 H 0.133910 25 H 0.128735 26 H 0.128320 27 H 0.167064 28 H 0.148590 29 H 0.148447 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252533 2 O -0.512107 3 C 0.375787 4 C -0.080701 5 C -0.066460 6 C 0.323498 7 C -0.041028 8 C -0.043444 11 N -0.504663 12 C 0.138041 14 C 0.243070 17 O -0.467136 18 C 0.241007 19 C 0.141604 Electronic spatial extent (au): = 3976.5390 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0434 Y= -0.9467 Z= 0.1681 Tot= 1.4189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.0996 YY= -75.6355 ZZ= -85.3123 XY= -6.8525 XZ= 3.4564 YZ= 0.2897 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7504 YY= 5.7136 ZZ= -3.9632 XY= -6.8525 XZ= 3.4564 YZ= 0.2897 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 95.3704 YYY= 1.5159 ZZZ= 1.9508 XYY= -9.7956 XXY= -20.1697 XXZ= -1.6768 XZZ= -5.0540 YZZ= -0.2733 YYZ= -1.2124 XYZ= -8.5080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4304.5602 YYYY= -578.0250 ZZZZ= -185.8129 XXXY= -148.4953 XXXZ= 79.4340 YYYX= 15.1789 YYYZ= -5.7220 ZZZX= -1.8997 ZZZY= 2.7179 XXYY= -768.9432 XXZZ= -759.5625 YYZZ= -132.0144 XXYZ= 14.4808 YYXZ= -4.1440 ZZXY= -1.6731 N-N= 8.849626443076D+02 E-N=-3.243105017433D+03 KE= 6.274739830619D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.171245 29.024058 2 O -19.146518 29.027171 3 O -14.338480 21.959308 4 O -10.237429 15.884308 5 O -10.237241 15.884596 6 O -10.230100 15.887203 7 O -10.229906 15.886948 8 O -10.214018 15.883215 9 O -10.213306 15.885655 10 O -10.212647 15.885442 11 O -10.183852 15.875778 12 O -10.183260 15.878721 13 O -10.183192 15.884700 14 O -10.180886 15.881223 15 O -1.056621 2.518394 16 O -1.034621 2.384667 17 O -0.932845 1.823253 18 O -0.838169 1.573987 19 O -0.773162 1.487554 20 O -0.752587 1.687034 21 O -0.741957 1.604674 22 O -0.705362 1.649509 23 O -0.665700 1.716423 24 O -0.656172 1.555870 25 O -0.605048 1.484660 26 O -0.588778 1.564639 27 O -0.560846 1.392007 28 O -0.535728 1.175169 29 O -0.513765 1.552673 30 O -0.484336 1.451180 31 O -0.474255 1.325922 32 O -0.469064 1.127965 33 O -0.463361 1.232622 34 O -0.452706 1.454145 35 O -0.450542 1.431202 36 O -0.435547 1.380613 37 O -0.431534 1.347651 38 O -0.419043 1.292918 39 O -0.406846 1.386252 40 O -0.391403 1.247781 41 O -0.381693 1.719237 42 O -0.370970 1.144220 43 O -0.365995 1.426267 44 O -0.358146 1.196676 45 O -0.348231 1.634538 46 O -0.321804 1.811089 47 O -0.317484 1.618736 48 O -0.307124 1.960167 49 O -0.262440 1.955647 50 O -0.245818 1.363504 51 O -0.242305 1.679077 52 O -0.186383 1.650740 53 V 0.003058 1.350359 54 V 0.023105 1.601542 55 V 0.092141 1.137969 56 V 0.099408 1.106987 57 V 0.109835 1.136996 58 V 0.114546 1.017446 59 V 0.123942 1.312808 60 V 0.127814 1.682842 61 V 0.140800 1.675579 62 V 0.149057 1.188352 63 V 0.153791 1.107169 64 V 0.156279 1.305393 65 V 0.160558 1.196229 66 V 0.165893 1.092972 67 V 0.170175 1.113004 68 V 0.172504 1.137294 69 V 0.183956 1.469965 70 V 0.186466 1.310041 71 V 0.198233 1.336980 72 V 0.207613 1.767068 73 V 0.230191 1.536722 74 V 0.241120 1.623102 75 V 0.248529 1.618293 76 V 0.251075 2.033042 77 V 0.263135 2.033153 78 V 0.274193 2.177566 79 V 0.280655 1.959514 80 V 0.335843 1.804439 81 V 0.351092 1.869534 82 V 0.352780 1.869311 83 V 0.386671 2.216295 84 V 0.481286 1.915701 85 V 0.498295 2.041794 86 V 0.508176 1.968376 87 V 0.528625 2.020825 88 V 0.532188 2.049110 89 V 0.538472 2.341879 90 V 0.547429 2.013776 91 V 0.555452 2.251132 92 V 0.558962 2.097140 93 V 0.564839 2.532342 94 V 0.568315 2.145930 95 V 0.580253 2.348513 96 V 0.588042 2.109846 97 V 0.594984 2.287184 98 V 0.597711 2.226732 99 V 0.612774 2.109597 100 V 0.619880 2.235581 101 V 0.625381 2.103991 102 V 0.630133 2.488647 103 V 0.647782 2.451729 104 V 0.671268 2.359819 105 V 0.681329 2.508827 106 V 0.683718 2.456459 107 V 0.725615 2.301652 108 V 0.745086 2.384617 109 V 0.752346 2.419201 110 V 0.763112 2.325039 111 V 0.777736 2.347586 112 V 0.793765 2.394177 113 V 0.824298 2.631748 114 V 0.840730 2.606919 115 V 0.842377 2.626193 116 V 0.847306 2.702344 117 V 0.849252 2.679669 118 V 0.852385 2.735557 119 V 0.861449 2.590268 120 V 0.872993 2.562798 121 V 0.878371 2.595815 122 V 0.887305 2.705145 123 V 0.894780 2.542826 124 V 0.915949 2.549353 125 V 0.922967 2.543929 126 V 0.930418 2.560025 127 V 0.939702 2.719855 128 V 0.944000 2.508891 129 V 0.959437 2.548697 130 V 0.973296 2.613378 131 V 0.997986 2.539147 132 V 1.009167 2.444855 133 V 1.014346 2.524982 134 V 1.038242 2.562710 135 V 1.052808 3.262621 136 V 1.066906 2.763584 137 V 1.089373 2.704797 138 V 1.133685 2.664214 139 V 1.158753 2.520418 140 V 1.171964 2.573697 141 V 1.178380 2.658316 142 V 1.192716 2.489344 143 V 1.204194 2.628349 144 V 1.242268 2.661219 145 V 1.266465 2.492396 146 V 1.293487 2.544093 147 V 1.313188 2.497582 148 V 1.356920 2.548355 149 V 1.373251 2.673604 150 V 1.379420 2.544548 151 V 1.401804 2.511537 152 V 1.411664 2.665503 153 V 1.426872 2.772769 154 V 1.463036 2.623961 155 V 1.468350 2.624799 156 V 1.484191 2.658160 157 V 1.519801 2.691090 158 V 1.527255 2.751562 159 V 1.531977 2.693956 160 V 1.562959 2.738643 161 V 1.623147 2.743402 162 V 1.669071 2.932459 163 V 1.683811 2.936929 164 V 1.701549 2.928596 165 V 1.717220 2.927642 166 V 1.785030 3.105669 167 V 1.790569 3.025115 168 V 1.814151 3.239341 169 V 1.830095 3.329884 170 V 1.842391 3.282366 171 V 1.854292 3.277854 172 V 1.862006 3.215474 173 V 1.896488 3.135433 174 V 1.926861 3.434532 175 V 1.962087 3.489296 176 V 1.970085 3.324174 177 V 1.979878 3.423393 178 V 1.993171 3.506094 179 V 2.008553 3.391210 180 V 2.011964 3.419043 181 V 2.030611 3.387808 182 V 2.046834 3.498304 183 V 2.064328 3.743128 184 V 2.071930 3.616453 185 V 2.098714 3.769929 186 V 2.104285 3.570359 187 V 2.110786 3.425291 188 V 2.119849 3.704221 189 V 2.125314 3.564732 190 V 2.145242 3.665086 191 V 2.152838 3.430297 192 V 2.178533 3.569700 193 V 2.203301 3.626419 194 V 2.248164 3.568770 195 V 2.255042 3.657341 196 V 2.263302 3.617028 197 V 2.299560 3.668536 198 V 2.318099 3.697663 199 V 2.322675 3.624151 200 V 2.355683 3.664605 201 V 2.359594 3.803531 202 V 2.420607 3.830291 203 V 2.442815 3.773741 204 V 2.456554 3.903857 205 V 2.489955 3.908448 206 V 2.501512 4.039840 207 V 2.540254 3.987913 208 V 2.551836 4.028563 209 V 2.593395 4.228650 210 V 2.613672 4.183822 211 V 2.633905 4.193264 212 V 2.667069 4.172177 213 V 2.696282 4.311695 214 V 2.702690 4.171793 215 V 2.745485 4.403074 216 V 2.746478 4.369022 217 V 2.771118 4.469879 218 V 2.793310 4.497196 219 V 2.805078 4.468348 220 V 2.871284 4.598858 221 V 2.942094 4.710120 222 V 2.991486 4.807487 223 V 3.018992 4.749199 224 V 3.055624 4.786200 225 V 3.222513 5.069469 226 V 3.439280 5.295636 227 V 3.951910 10.727633 228 V 4.060761 10.421237 229 V 4.114041 10.316089 230 V 4.120307 10.339336 231 V 4.130331 10.312156 232 V 4.209386 10.357772 233 V 4.239533 10.198302 234 V 4.326570 10.531634 235 V 4.328996 10.320723 236 V 4.379155 10.669753 237 V 4.456317 10.446713 238 V 4.518042 10.574299 239 V 4.542166 10.535077 240 V 4.794051 10.646677 Total kinetic energy from orbitals= 6.274739830619D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/546970/Gau-14246.EIn" output file "/scratch/webmo-13362/546970/Gau-14246.EOu" message file "/scratch/webmo-13362/546970/Gau-14246.EMs" fchk file "/scratch/webmo-13362/546970/Gau-14246.EFC" mat. el file "/scratch/webmo-13362/546970/Gau-14246.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/546970/Gau-14246.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 86 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 86 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 86 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 214 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 214 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 214 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 258 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 29 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 60 to matrix element file. Write BOND TYPES from file 0 offset 0 length 60 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 29 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 29 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 29 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 29 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 29 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 116 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 29 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 29 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 29 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 29 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 29 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 29 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 29 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 29 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 87 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 87 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 28920 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 28920 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 28920 length 28920 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 28920 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 57600 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 86760 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 240 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 57600 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 28920 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 28920 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 28920 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 28920 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C11H15O2N 4-morpholinoanisole NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.23739 2 C 1 s Val( 2s) 1.10247 -0.21658 3 C 1 s Ryd( 3s) 0.00140 1.15510 4 C 1 s Ryd( 4s) 0.00003 4.21252 5 C 1 px Val( 2p) 1.06104 -0.08634 6 C 1 px Ryd( 3p) 0.00232 0.75073 7 C 1 py Val( 2p) 0.94094 -0.06452 8 C 1 py Ryd( 3p) 0.00303 0.56603 9 C 1 pz Val( 2p) 1.20036 -0.09502 10 C 1 pz Ryd( 3p) 0.00044 0.59281 11 C 1 dxy Ryd( 3d) 0.00156 2.11988 12 C 1 dxz Ryd( 3d) 0.00055 1.81413 13 C 1 dyz Ryd( 3d) 0.00192 2.12797 14 C 1 dx2y2 Ryd( 3d) 0.00144 2.07396 15 C 1 dz2 Ryd( 3d) 0.00146 2.10729 16 O 2 s Cor( 1s) 2.00000 -19.17119 17 O 2 s Val( 2s) 1.59321 -0.69173 18 O 2 s Ryd( 3s) 0.00075 2.31500 19 O 2 s Ryd( 4s) 0.00004 3.57293 20 O 2 px Val( 2p) 1.41743 -0.27446 21 O 2 px Ryd( 3p) 0.00117 1.36124 22 O 2 py Val( 2p) 1.67080 -0.29918 23 O 2 py Ryd( 3p) 0.00189 1.32149 24 O 2 pz Val( 2p) 1.83217 -0.29638 25 O 2 pz Ryd( 3p) 0.00222 1.09029 26 O 2 dxy Ryd( 3d) 0.00186 2.34214 27 O 2 dxz Ryd( 3d) 0.00073 1.99219 28 O 2 dyz Ryd( 3d) 0.00169 1.93866 29 O 2 dx2y2 Ryd( 3d) 0.00210 2.40733 30 O 2 dz2 Ryd( 3d) 0.00146 2.13737 31 C 3 s Cor( 1s) 2.00000 -10.23720 32 C 3 s Val( 2s) 0.83390 -0.05847 33 C 3 s Ryd( 3s) 0.00110 1.23127 34 C 3 s Ryd( 4s) 0.00013 3.97912 35 C 3 px Val( 2p) 0.75927 0.02893 36 C 3 px Ryd( 3p) 0.00672 1.00220 37 C 3 py Val( 2p) 1.07500 -0.00284 38 C 3 py Ryd( 3p) 0.00541 0.94794 39 C 3 pz Val( 2p) 1.01099 -0.09517 40 C 3 pz Ryd( 3p) 0.00107 0.68059 41 C 3 dxy Ryd( 3d) 0.00142 2.51926 42 C 3 dxz Ryd( 3d) 0.00177 2.02977 43 C 3 dyz Ryd( 3d) 0.00063 2.04511 44 C 3 dx2y2 Ryd( 3d) 0.00154 2.42608 45 C 3 dz2 Ryd( 3d) 0.00058 2.28890 46 C 4 s Cor( 1s) 2.00000 -10.18369 47 C 4 s Val( 2s) 0.95951 -0.08263 48 C 4 s Ryd( 3s) 0.00057 1.27962 49 C 4 s Ryd( 4s) 0.00007 4.05049 50 C 4 px Val( 2p) 1.10424 -0.00854 51 C 4 px Ryd( 3p) 0.00340 0.91738 52 C 4 py Val( 2p) 1.15580 -0.03169 53 C 4 py Ryd( 3p) 0.00382 1.03641 54 C 4 pz Val( 2p) 1.07636 -0.09722 55 C 4 pz Ryd( 3p) 0.00109 0.67057 56 C 4 dxy Ryd( 3d) 0.00101 2.34954 57 C 4 dxz Ryd( 3d) 0.00052 1.93446 58 C 4 dyz Ryd( 3d) 0.00055 1.94856 59 C 4 dx2y2 Ryd( 3d) 0.00071 2.41806 60 C 4 dz2 Ryd( 3d) 0.00070 2.21659 61 C 5 s Cor( 1s) 2.00000 -10.18330 62 C 5 s Val( 2s) 0.95150 -0.07549 63 C 5 s Ryd( 3s) 0.00067 1.23229 64 C 5 s Ryd( 4s) 0.00007 4.10140 65 C 5 px Val( 2p) 1.08527 -0.00007 66 C 5 px Ryd( 3p) 0.00303 0.95039 67 C 5 py Val( 2p) 1.16950 -0.03135 68 C 5 py Ryd( 3p) 0.00423 1.05298 69 C 5 pz Val( 2p) 1.04389 -0.09234 70 C 5 pz Ryd( 3p) 0.00114 0.67900 71 C 5 dxy Ryd( 3d) 0.00095 2.35860 72 C 5 dxz Ryd( 3d) 0.00057 1.95899 73 C 5 dyz Ryd( 3d) 0.00049 1.95478 74 C 5 dx2y2 Ryd( 3d) 0.00076 2.41928 75 C 5 dz2 Ryd( 3d) 0.00067 2.21093 76 C 6 s Cor( 1s) 2.00000 -10.21398 77 C 6 s Val( 2s) 0.83495 -0.03801 78 C 6 s Ryd( 3s) 0.00088 1.07295 79 C 6 s Ryd( 4s) 0.00009 4.26175 80 C 6 px Val( 2p) 0.89402 0.03376 81 C 6 px Ryd( 3p) 0.00430 1.17979 82 C 6 py Val( 2p) 1.08859 -0.00774 83 C 6 py Ryd( 3p) 0.00520 1.01286 84 C 6 pz Val( 2p) 1.02380 -0.08702 85 C 6 pz Ryd( 3p) 0.00256 0.72271 86 C 6 dxy Ryd( 3d) 0.00096 2.51983 87 C 6 dxz Ryd( 3d) 0.00138 2.04368 88 C 6 dyz Ryd( 3d) 0.00054 2.05039 89 C 6 dx2y2 Ryd( 3d) 0.00107 2.44063 90 C 6 dz2 Ryd( 3d) 0.00056 2.28222 91 C 7 s Cor( 1s) 2.00000 -10.18320 92 C 7 s Val( 2s) 0.95536 -0.07662 93 C 7 s Ryd( 3s) 0.00061 1.23109 94 C 7 s Ryd( 4s) 0.00007 4.10201 95 C 7 px Val( 2p) 1.10100 -0.00214 96 C 7 px Ryd( 3p) 0.00378 0.90006 97 C 7 py Val( 2p) 1.14322 -0.02745 98 C 7 py Ryd( 3p) 0.00419 0.99803 99 C 7 pz Val( 2p) 1.02907 -0.09059 100 C 7 pz Ryd( 3p) 0.00081 0.69007 101 C 7 dxy Ryd( 3d) 0.00096 2.34957 102 C 7 dxz Ryd( 3d) 0.00062 1.95117 103 C 7 dyz Ryd( 3d) 0.00051 1.96518 104 C 7 dx2y2 Ryd( 3d) 0.00072 2.39807 105 C 7 dz2 Ryd( 3d) 0.00066 2.20377 106 C 8 s Cor( 1s) 2.00000 -10.18090 107 C 8 s Val( 2s) 0.96384 -0.08052 108 C 8 s Ryd( 3s) 0.00073 1.28365 109 C 8 s Ryd( 4s) 0.00006 4.04094 110 C 8 px Val( 2p) 1.09131 0.00369 111 C 8 px Ryd( 3p) 0.00465 0.83826 112 C 8 py Val( 2p) 1.15508 -0.03301 113 C 8 py Ryd( 3p) 0.00433 1.03546 114 C 8 pz Val( 2p) 1.03716 -0.09009 115 C 8 pz Ryd( 3p) 0.00103 0.66337 116 C 8 dxy Ryd( 3d) 0.00102 2.35706 117 C 8 dxz Ryd( 3d) 0.00057 1.96391 118 C 8 dyz Ryd( 3d) 0.00051 1.93524 119 C 8 dx2y2 Ryd( 3d) 0.00068 2.37197 120 C 8 dz2 Ryd( 3d) 0.00068 2.21695 121 H 9 s Val( 1s) 0.75144 0.11705 122 H 9 s Ryd( 2s) 0.00123 0.59425 123 H 10 s Val( 1s) 0.76173 0.10934 124 H 10 s Ryd( 2s) 0.00103 0.62771 125 N 11 s Cor( 1s) 2.00000 -14.33845 126 N 11 s Val( 2s) 1.23287 -0.38402 127 N 11 s Ryd( 3s) 0.00103 1.93225 128 N 11 s Ryd( 4s) 0.00003 3.79447 129 N 11 px Val( 2p) 1.26811 -0.16932 130 N 11 px Ryd( 3p) 0.00179 1.21401 131 N 11 py Val( 2p) 1.30697 -0.17523 132 N 11 py Ryd( 3p) 0.00271 1.26369 133 N 11 pz Val( 2p) 1.67304 -0.21007 134 N 11 pz Ryd( 3p) 0.00514 0.98301 135 N 11 dxy Ryd( 3d) 0.00052 2.28933 136 N 11 dxz Ryd( 3d) 0.00103 2.07731 137 N 11 dyz Ryd( 3d) 0.00106 2.10338 138 N 11 dx2y2 Ryd( 3d) 0.00107 2.42070 139 N 11 dz2 Ryd( 3d) 0.00130 2.17455 140 C 12 s Cor( 1s) 1.99999 -10.21327 141 C 12 s Val( 2s) 1.03241 -0.16883 142 C 12 s Ryd( 3s) 0.00144 1.40952 143 C 12 s Ryd( 4s) 0.00005 4.32710 144 C 12 px Val( 2p) 1.02988 -0.06114 145 C 12 px Ryd( 3p) 0.00197 0.70820 146 C 12 py Val( 2p) 1.10376 -0.07120 147 C 12 py Ryd( 3p) 0.00324 0.79193 148 C 12 pz Val( 2p) 1.10404 -0.06941 149 C 12 pz Ryd( 3p) 0.00211 0.69123 150 C 12 dxy Ryd( 3d) 0.00102 2.06790 151 C 12 dxz Ryd( 3d) 0.00072 2.04701 152 C 12 dyz Ryd( 3d) 0.00090 2.09956 153 C 12 dx2y2 Ryd( 3d) 0.00100 2.20796 154 C 12 dz2 Ryd( 3d) 0.00197 2.18514 155 H 13 s Val( 1s) 0.75699 0.09883 156 H 13 s Ryd( 2s) 0.00120 0.69907 157 C 14 s Cor( 1s) 1.99999 -10.22986 158 C 14 s Val( 2s) 1.02912 -0.17783 159 C 14 s Ryd( 3s) 0.00155 1.36029 160 C 14 s Ryd( 4s) 0.00006 4.32991 161 C 14 px Val( 2p) 1.00936 -0.05176 162 C 14 px Ryd( 3p) 0.00439 0.62194 163 C 14 py Val( 2p) 0.83977 -0.04497 164 C 14 py Ryd( 3p) 0.00308 0.66846 165 C 14 pz Val( 2p) 1.21924 -0.08807 166 C 14 pz Ryd( 3p) 0.00391 0.83254 167 C 14 dxy Ryd( 3d) 0.00149 2.12736 168 C 14 dxz Ryd( 3d) 0.00076 2.01823 169 C 14 dyz Ryd( 3d) 0.00185 2.09195 170 C 14 dx2y2 Ryd( 3d) 0.00145 2.20456 171 C 14 dz2 Ryd( 3d) 0.00133 2.12374 172 H 15 s Val( 1s) 0.76672 0.10127 173 H 15 s Ryd( 2s) 0.00101 0.62270 174 H 16 s Val( 1s) 0.79555 0.08132 175 H 16 s Ryd( 2s) 0.00314 0.67253 176 O 17 s Cor( 1s) 2.00000 -19.14648 177 O 17 s Val( 2s) 1.62705 -0.68859 178 O 17 s Ryd( 3s) 0.00107 1.73460 179 O 17 s Ryd( 4s) 0.00004 3.81331 180 O 17 px Val( 2p) 1.76911 -0.28532 181 O 17 px Ryd( 3p) 0.00218 1.15050 182 O 17 py Val( 2p) 1.39757 -0.24688 183 O 17 py Ryd( 3p) 0.00104 1.38909 184 O 17 pz Val( 2p) 1.77152 -0.27609 185 O 17 pz Ryd( 3p) 0.00226 1.18465 186 O 17 dxy Ryd( 3d) 0.00192 2.30017 187 O 17 dxz Ryd( 3d) 0.00232 2.07113 188 O 17 dyz Ryd( 3d) 0.00098 2.17470 189 O 17 dx2y2 Ryd( 3d) 0.00146 2.12972 190 O 17 dz2 Ryd( 3d) 0.00154 2.06536 191 C 18 s Cor( 1s) 1.99999 -10.23006 192 C 18 s Val( 2s) 1.02784 -0.17679 193 C 18 s Ryd( 3s) 0.00156 1.37418 194 C 18 s Ryd( 4s) 0.00006 4.33188 195 C 18 px Val( 2p) 0.98177 -0.04738 196 C 18 px Ryd( 3p) 0.00455 0.61066 197 C 18 py Val( 2p) 1.04219 -0.07029 198 C 18 py Ryd( 3p) 0.00449 0.83486 199 C 18 pz Val( 2p) 1.04119 -0.06564 200 C 18 pz Ryd( 3p) 0.00238 0.67562 201 C 18 dxy Ryd( 3d) 0.00145 2.10111 202 C 18 dxz Ryd( 3d) 0.00079 2.04679 203 C 18 dyz Ryd( 3d) 0.00128 2.09399 204 C 18 dx2y2 Ryd( 3d) 0.00120 2.15288 205 C 18 dz2 Ryd( 3d) 0.00217 2.17319 206 C 19 s Cor( 1s) 1.99999 -10.21261 207 C 19 s Val( 2s) 1.02809 -0.16743 208 C 19 s Ryd( 3s) 0.00149 1.41175 209 C 19 s Ryd( 4s) 0.00005 4.32404 210 C 19 px Val( 2p) 1.05644 -0.06518 211 C 19 px Ryd( 3p) 0.00271 0.81052 212 C 19 py Val( 2p) 0.96365 -0.04847 213 C 19 py Ryd( 3p) 0.00206 0.62661 214 C 19 pz Val( 2p) 1.23390 -0.09192 215 C 19 pz Ryd( 3p) 0.00317 0.84610 216 C 19 dxy Ryd( 3d) 0.00099 2.14939 217 C 19 dxz Ryd( 3d) 0.00074 2.00359 218 C 19 dyz Ryd( 3d) 0.00179 2.11367 219 C 19 dx2y2 Ryd( 3d) 0.00093 2.24583 220 C 19 dz2 Ryd( 3d) 0.00114 2.12522 221 H 20 s Val( 1s) 0.75283 0.09633 222 H 20 s Ryd( 2s) 0.00157 0.67469 223 H 21 s Val( 1s) 0.78789 0.08048 224 H 21 s Ryd( 2s) 0.00422 0.69745 225 H 22 s Val( 1s) 0.76711 0.10116 226 H 22 s Ryd( 2s) 0.00103 0.62290 227 H 23 s Val( 1s) 0.79452 0.08267 228 H 23 s Ryd( 2s) 0.00309 0.67337 229 H 24 s Val( 1s) 0.78368 0.08710 230 H 24 s Ryd( 2s) 0.00419 0.67550 231 H 25 s Val( 1s) 0.76169 0.10956 232 H 25 s Ryd( 2s) 0.00090 0.65331 233 H 26 s Val( 1s) 0.76074 0.10573 234 H 26 s Ryd( 2s) 0.00085 0.64429 235 H 27 s Val( 1s) 0.77092 0.09267 236 H 27 s Ryd( 2s) 0.00049 0.60622 237 H 28 s Val( 1s) 0.79620 0.06917 238 H 28 s Ryd( 2s) 0.00196 0.66312 239 H 29 s Val( 1s) 0.79628 0.06905 240 H 29 s Ryd( 2s) 0.00198 0.66417 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.31895 1.99999 4.30481 0.01415 6.31895 O 2 -0.52753 2.00000 6.51361 0.01392 8.52753 C 3 0.30049 2.00000 3.67916 0.02036 5.69951 C 4 -0.30834 2.00000 4.29591 0.01244 6.30834 C 5 -0.26272 2.00000 4.25016 0.01256 6.26272 C 6 0.14110 2.00000 3.84135 0.01755 5.85890 C 7 -0.24158 2.00000 4.22865 0.01294 6.24158 C 8 -0.26164 2.00000 4.24739 0.01426 6.26164 H 9 0.24734 0.00000 0.75144 0.00123 0.75266 H 10 0.23724 0.00000 0.76173 0.00103 0.76276 N 11 -0.49666 2.00000 5.48099 0.01568 7.49666 C 12 -0.28452 1.99999 4.27009 0.01443 6.28452 H 13 0.24181 0.00000 0.75699 0.00120 0.75819 C 14 -0.11736 1.99999 4.09749 0.01988 6.11736 H 15 0.23227 0.00000 0.76672 0.00101 0.76773 H 16 0.20131 0.00000 0.79555 0.00314 0.79869 O 17 -0.58007 2.00000 6.56525 0.01482 8.58007 C 18 -0.11290 1.99999 4.09298 0.01993 6.11290 C 19 -0.29715 1.99999 4.28208 0.01507 6.29715 H 20 0.24560 0.00000 0.75283 0.00157 0.75440 H 21 0.20789 0.00000 0.78789 0.00422 0.79211 H 22 0.23187 0.00000 0.76711 0.00103 0.76813 H 23 0.20239 0.00000 0.79452 0.00309 0.79761 H 24 0.21213 0.00000 0.78368 0.00419 0.78787 H 25 0.23742 0.00000 0.76169 0.00090 0.76258 H 26 0.23841 0.00000 0.76074 0.00085 0.76159 H 27 0.22859 0.00000 0.77092 0.00049 0.77141 H 28 0.20184 0.00000 0.79620 0.00196 0.79816 H 29 0.20173 0.00000 0.79628 0.00198 0.79827 ==================================================================== * Total * 0.00000 27.99994 75.75422 0.24583 104.00000 Natural Population --------------------------------------------------------- Core 27.99994 ( 99.9998% of 28) Valence 75.75422 ( 99.6766% of 76) Natural Minimal Basis 103.75417 ( 99.7636% of 104) Natural Rydberg Basis 0.24583 ( 0.2364% of 104) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.10)2p( 3.20)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.59)2p( 4.92)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.83)2p( 2.85)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.96)2p( 3.34)3p( 0.01) C 5 [core]2s( 0.95)2p( 3.30)3p( 0.01) C 6 [core]2s( 0.83)2p( 3.01)3p( 0.01) C 7 [core]2s( 0.96)2p( 3.27)3p( 0.01) C 8 [core]2s( 0.96)2p( 3.28)3p( 0.01) H 9 1s( 0.75) H 10 1s( 0.76) N 11 [core]2s( 1.23)2p( 4.25)3p( 0.01) C 12 [core]2s( 1.03)2p( 3.24)3p( 0.01)3d( 0.01) H 13 1s( 0.76) C 14 [core]2s( 1.03)2p( 3.07)3p( 0.01)3d( 0.01) H 15 1s( 0.77) H 16 1s( 0.80) O 17 [core]2s( 1.63)2p( 4.94)3p( 0.01)3d( 0.01) C 18 [core]2s( 1.03)2p( 3.07)3p( 0.01)3d( 0.01) C 19 [core]2s( 1.03)2p( 3.25)3p( 0.01)3d( 0.01) H 20 1s( 0.75) H 21 1s( 0.79) H 22 1s( 0.77) H 23 1s( 0.79) H 24 1s( 0.78) H 25 1s( 0.76) H 26 1s( 0.76) H 27 1s( 0.77) H 28 1s( 0.80) H 29 1s( 0.80) 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 1.90 100.38713 3.61287 14 32 0 6 3 3 2 2 1.89 100.38713 3.61287 14 32 0 6 3 3 3 2 1.87 100.38713 3.61287 14 32 0 6 3 3 4 2 1.86 100.38713 3.61287 14 32 0 6 3 3 5 2 1.84 100.26662 3.73338 14 31 0 7 3 3 6 2 1.82 100.18428 3.81572 14 30 0 8 3 3 7 2 1.73 100.88894 3.11106 14 31 0 7 2 3 8 2 1.70 101.50118 2.49882 14 32 0 6 1 3 9 2 1.68 102.14506 1.85494 14 33 0 5 0 3 10 2 1.62 102.14506 1.85494 14 33 0 5 0 3 11 2 1.61 102.14506 1.85494 14 33 0 5 0 3 12 2 1.68 102.14506 1.85494 14 33 0 5 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 27.99994 (100.000% of 28) Valence Lewis 74.14512 ( 97.559% of 76) ================== ============================= Total Lewis 102.14506 ( 98.216% of 104) ----------------------------------------------------- Valence non-Lewis 1.69458 ( 1.629% of 104) Rydberg non-Lewis 0.16036 ( 0.154% of 104) ================== ============================= Total non-Lewis 1.85494 ( 1.784% of 104) ------------------------------------------------------- (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) N 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) C 12 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) C 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) O 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 13. (1.99999) 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 14. (1.99999) 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 15. (1.96379) LP ( 1) O 2 s( 39.28%)p 1.54( 60.64%)d 0.00( 0.08%) 0.0000 0.6267 0.0051 0.0011 0.3285 -0.0029 0.6866 -0.0038 -0.1646 0.0009 -0.0193 0.0049 0.0077 0.0152 0.0090 16. (1.84844) LP ( 2) O 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0006 0.0000 0.0000 0.0318 -0.0001 -0.2478 0.0004 -0.9677 0.0016 0.0030 0.0154 0.0252 -0.0074 -0.0111 17. (1.82635) LP ( 1) N 11 s( 10.31%)p 8.69( 89.64%)d 0.00( 0.05%) 0.0000 0.3211 0.0019 0.0015 -0.1946 0.0069 0.3312 -0.0061 -0.8653 0.0102 0.0019 -0.0087 0.0114 0.0013 -0.0159 18. (1.96756) LP ( 1) O 17 s( 45.43%)p 1.20( 54.49%)d 0.00( 0.07%) 0.0000 0.6740 0.0070 0.0021 -0.5812 0.0023 -0.1786 0.0007 0.4185 -0.0015 -0.0084 0.0189 0.0079 -0.0158 -0.0001 19. (1.91942) LP ( 2) O 17 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.10%) 0.0000 -0.0030 0.0064 0.0005 0.6130 -0.0050 -0.2574 0.0013 0.7462 -0.0041 -0.0023 0.0093 0.0097 0.0180 -0.0227 20. (1.99303) BD ( 1) C 1- O 2 ( 32.04%) 0.5660* C 1 s( 20.70%)p 3.82( 79.07%)d 0.01( 0.24%) 0.0000 0.4538 -0.0327 0.0008 -0.5453 -0.0022 0.6739 0.0514 -0.1905 -0.0133 -0.0391 0.0111 -0.0138 -0.0074 -0.0216 ( 67.96%) 0.8244* O 2 s( 28.13%)p 2.55( 71.73%)d 0.00( 0.14%) 0.0000 0.5303 -0.0084 -0.0012 0.4829 0.0196 -0.6696 0.0081 0.1877 -0.0014 -0.0165 0.0047 -0.0154 -0.0223 -0.0183 21. (1.99102) BD ( 1) C 1- H 27 ( 61.52%) 0.7844* C 1 s( 26.08%)p 2.83( 73.82%)d 0.00( 0.10%) 0.0000 0.5107 -0.0061 0.0008 0.8055 -0.0152 0.2944 -0.0018 -0.0501 0.0000 0.0192 -0.0035 -0.0006 0.0198 -0.0141 ( 38.48%) 0.6203* H 27 s(100.00%) 1.0000 0.0009 22. (1.99608) BD ( 1) C 1- H 28 ( 60.75%) 0.7794* C 1 s( 26.64%)p 2.75( 73.26%)d 0.00( 0.10%) 0.0000 0.5160 0.0109 -0.0005 -0.1796 0.0190 -0.2670 -0.0006 0.7929 0.0009 0.0049 -0.0096 -0.0162 -0.0015 0.0244 ( 39.25%) 0.6265* H 28 s(100.00%) 1.0000 0.0051 23. (1.99605) BD ( 1) C 1- H 29 ( 60.75%) 0.7794* C 1 s( 26.64%)p 2.75( 73.26%)d 0.00( 0.10%) 0.0000 0.5160 0.0109 -0.0005 -0.1361 0.0191 -0.6187 -0.0006 -0.5753 0.0006 0.0069 0.0044 0.0264 -0.0137 0.0049 ( 39.25%) 0.6265* H 29 s(100.00%) 1.0000 0.0052 24. (1.99145) BD ( 1) O 2- C 3 ( 67.45%) 0.8213* O 2 s( 32.54%)p 2.07( 67.32%)d 0.00( 0.14%) 0.0000 0.5704 -0.0017 -0.0010 -0.8099 -0.0044 -0.1310 0.0049 0.0072 -0.0014 0.0211 -0.0035 -0.0029 0.0228 -0.0209 ( 32.55%) 0.5705* C 3 s( 25.46%)p 2.92( 74.36%)d 0.01( 0.18%) 0.0000 0.5041 -0.0214 0.0041 0.8579 0.0324 0.0746 0.0278 0.0086 -0.0060 0.0080 0.0002 0.0001 0.0361 -0.0211 25. (1.98133) BD ( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 38.12%)p 1.62( 61.83%)d 0.00( 0.05%) 0.0000 0.6174 0.0087 -0.0008 -0.3028 0.0064 -0.7059 -0.0042 0.1680 0.0010 0.0136 -0.0032 -0.0073 -0.0125 -0.0099 ( 50.00%) 0.7071* C 4 s( 34.63%)p 1.89( 65.29%)d 0.00( 0.07%) 0.0000 0.5885 -0.0040 -0.0027 0.4054 0.0244 0.6803 -0.0017 -0.1587 0.0013 0.0171 -0.0037 -0.0091 -0.0108 -0.0150 26. (1.68447) BD ( 2) C 3- C 4 ( 47.51%) 0.6893* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0009 0.0000 0.0000 0.0303 0.0000 -0.2429 0.0035 -0.9692 0.0137 0.0037 0.0166 0.0120 -0.0038 -0.0045 ( 52.49%) 0.7245* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0008 0.0003 0.0000 0.0340 -0.0001 -0.2456 0.0030 -0.9685 0.0099 0.0004 -0.0008 -0.0186 0.0049 0.0084 27. (1.97545) BD ( 1) C 3- C 8 ( 50.40%) 0.7099* C 3 s( 36.21%)p 1.76( 63.73%)d 0.00( 0.05%) 0.0000 0.6018 0.0021 -0.0011 -0.4104 0.0336 0.6604 0.0088 -0.1778 -0.0010 -0.0158 0.0043 -0.0078 -0.0099 -0.0096 ( 49.60%) 0.7043* C 8 s( 34.32%)p 1.91( 65.60%)d 0.00( 0.07%) 0.0000 0.5858 -0.0066 -0.0020 0.4631 0.0304 -0.6372 0.0036 0.1859 -0.0001 -0.0180 0.0053 -0.0097 -0.0074 -0.0145 28. (1.97343) BD ( 1) C 4- C 5 ( 50.12%) 0.7080* C 4 s( 36.10%)p 1.77( 63.84%)d 0.00( 0.06%) 0.0000 0.6007 -0.0120 0.0002 -0.7967 -0.0149 -0.0484 -0.0287 -0.0162 0.0074 -0.0014 0.0018 -0.0024 0.0186 -0.0158 ( 49.88%) 0.7062* C 5 s( 35.75%)p 1.80( 64.19%)d 0.00( 0.06%) 0.0000 0.5978 -0.0130 0.0001 0.7997 0.0181 0.0324 -0.0289 0.0054 0.0077 0.0044 -0.0005 -0.0022 0.0185 -0.0155 29. (1.97944) BD ( 1) C 4- H 26 ( 61.96%) 0.7872* C 4 s( 29.19%)p 2.42( 70.74%)d 0.00( 0.07%) 0.0000 0.5401 0.0124 0.0023 0.4453 -0.0145 -0.6877 0.0028 0.1896 -0.0014 -0.0189 0.0054 -0.0095 -0.0081 -0.0135 ( 38.04%) 0.6168* H 26 s(100.00%) 1.0000 0.0013 30. (1.97694) BD ( 1) C 5- C 6 ( 49.44%) 0.7031* C 5 s( 35.34%)p 1.83( 64.60%)d 0.00( 0.07%) 0.0000 0.5944 -0.0040 -0.0029 -0.4684 -0.0188 0.6285 -0.0034 -0.1767 0.0000 -0.0178 0.0060 -0.0097 -0.0066 -0.0138 ( 50.56%) 0.7110* C 6 s( 35.90%)p 1.78( 64.05%)d 0.00( 0.05%) 0.0000 0.5992 0.0026 -0.0004 0.4088 -0.0113 -0.6626 -0.0061 0.1848 0.0053 -0.0158 0.0054 -0.0073 -0.0074 -0.0109 31. (1.68544) BD ( 2) C 5- C 6 ( 50.75%) 0.7124* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0004 0.0005 -0.0001 -0.0173 -0.0016 0.2582 -0.0050 0.9657 -0.0064 -0.0012 -0.0026 0.0171 -0.0048 -0.0089 ( 49.25%) 0.7018* C 6 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0045 0.0064 0.0005 -0.0409 0.0089 0.2485 -0.0120 0.9673 -0.0114 0.0035 0.0165 -0.0089 0.0028 0.0053 32. (1.98004) BD ( 1) C 5- H 25 ( 61.92%) 0.7869* C 5 s( 28.84%)p 2.47( 71.09%)d 0.00( 0.07%) 0.0000 0.5368 0.0133 0.0024 -0.3729 0.0145 -0.7321 0.0058 0.1889 0.0008 0.0170 -0.0040 -0.0098 -0.0125 -0.0137 ( 38.08%) 0.6171* H 25 s(100.00%) 1.0000 0.0013 33. (1.97525) BD ( 1) C 6- C 7 ( 50.70%) 0.7120* C 6 s( 34.75%)p 1.88( 65.19%)d 0.00( 0.05%) 0.0000 0.5895 0.0037 0.0000 0.3548 -0.0157 0.7052 0.0038 -0.1687 -0.0074 0.0138 -0.0042 -0.0069 -0.0109 -0.0116 ( 49.30%) 0.7022* C 7 s( 34.97%)p 1.86( 64.96%)d 0.00( 0.07%) 0.0000 0.5914 -0.0042 -0.0025 -0.4038 -0.0216 -0.6738 0.0014 0.1792 -0.0037 0.0159 -0.0046 -0.0102 -0.0102 -0.0140 34. (1.98297) BD ( 1) C 6- N 11 ( 39.26%) 0.6266* C 6 s( 29.23%)p 2.42( 70.67%)d 0.00( 0.10%) 0.0000 0.5405 -0.0126 0.0002 -0.8391 -0.0150 -0.0368 0.0022 -0.0285 -0.0155 0.0011 0.0018 -0.0002 0.0255 -0.0176 ( 60.74%) 0.7794* N 11 s( 32.72%)p 2.05( 67.19%)d 0.00( 0.09%) 0.0000 0.5720 -0.0045 0.0004 0.8185 0.0041 0.0218 0.0023 0.0366 -0.0143 -0.0026 0.0122 0.0038 0.0208 -0.0158 35. (1.97614) BD ( 1) C 7- C 8 ( 50.08%) 0.7076* C 7 s( 36.25%)p 1.76( 63.68%)d 0.00( 0.06%) 0.0000 0.6020 -0.0116 -0.0005 0.7943 0.0143 0.0606 0.0320 0.0318 -0.0070 -0.0001 0.0027 -0.0022 0.0194 -0.0153 ( 49.92%) 0.7066* C 8 s( 36.40%)p 1.75( 63.54%)d 0.00( 0.06%) 0.0000 0.6032 -0.0116 0.0000 -0.7957 -0.0172 -0.0278 0.0303 -0.0122 -0.0094 0.0054 0.0001 -0.0021 0.0185 -0.0153 36. (1.73434) BD ( 2) C 7- C 8 ( 49.74%) 0.7052* C 7 s( 0.01%)p99.99( 99.94%)d 3.33( 0.05%) 0.0000 0.0113 -0.0029 0.0003 0.0510 -0.0050 -0.2756 0.0030 -0.9596 0.0085 -0.0051 -0.0186 0.0063 -0.0017 -0.0060 ( 50.26%) 0.7090* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0026 -0.0015 0.0003 0.0259 -0.0012 -0.2603 0.0020 -0.9649 0.0109 0.0048 0.0173 0.0108 -0.0037 -0.0040 37. (1.98027) BD ( 1) C 7- H 10 ( 61.92%) 0.7869* C 7 s( 28.68%)p 2.48( 71.25%)d 0.00( 0.07%) 0.0000 0.5354 0.0126 0.0026 -0.4492 0.0142 0.6818 -0.0065 -0.2135 -0.0015 -0.0191 0.0059 -0.0105 -0.0078 -0.0129 ( 38.08%) 0.6171* H 10 s(100.00%) 1.0000 0.0016 38. (1.97992) BD ( 1) C 8- H 9 ( 62.42%) 0.7900* C 8 s( 29.21%)p 2.42( 70.72%)d 0.00( 0.07%) 0.0000 0.5403 0.0142 0.0019 0.3869 -0.0094 0.7237 -0.0101 -0.1834 0.0027 0.0177 -0.0042 -0.0091 -0.0099 -0.0134 ( 37.58%) 0.6130* H 9 s(100.00%) 1.0000 0.0020 39. (1.97623) BD ( 1) N 11- C 12 ( 61.34%) 0.7832* N 11 s( 27.60%)p 2.62( 72.32%)d 0.00( 0.07%) 0.0000 0.5254 0.0000 -0.0012 -0.4042 -0.0027 0.5571 0.0142 0.4993 0.0004 -0.0046 -0.0150 0.0209 0.0004 0.0056 ( 38.66%) 0.6218* C 12 s( 23.36%)p 3.28( 76.51%)d 0.01( 0.13%) 0.0000 0.4829 -0.0190 -0.0019 0.4370 0.0178 -0.5628 -0.0027 -0.5065 -0.0228 -0.0186 -0.0180 0.0254 -0.0053 0.0003 40. (1.98291) BD ( 1) N 11- C 19 ( 61.16%) 0.7820* N 11 s( 29.28%)p 2.41( 70.65%)d 0.00( 0.08%) 0.0000 0.5411 0.0004 -0.0010 -0.3575 0.0001 -0.7604 -0.0045 -0.0097 -0.0150 0.0122 -0.0078 -0.0085 -0.0133 -0.0172 ( 38.84%) 0.6232* C 19 s( 23.69%)p 3.22( 76.18%)d 0.01( 0.13%) 0.0000 0.4863 -0.0201 -0.0020 0.3919 0.0148 0.7792 0.0230 0.0044 -0.0165 0.0231 -0.0005 -0.0002 -0.0195 -0.0199 41. (1.97851) BD ( 1) C 12- H 13 ( 62.11%) 0.7881* C 12 s( 24.78%)p 3.03( 75.13%)d 0.00( 0.09%) 0.0000 0.4977 0.0041 0.0016 0.3703 -0.0060 0.7800 -0.0110 -0.0743 0.0148 0.0188 -0.0022 -0.0058 -0.0168 -0.0152 ( 37.89%) 0.6156* H 13 s(100.00%) 1.0000 0.0016 42. (1.98948) BD ( 1) C 12- C 14 ( 50.99%) 0.7141* C 12 s( 27.56%)p 2.63( 72.38%)d 0.00( 0.06%) 0.0000 0.5249 -0.0102 -0.0019 -0.8161 -0.0035 0.0303 0.0144 -0.2378 0.0017 0.0010 0.0136 0.0002 0.0184 -0.0095 ( 49.01%) 0.7001* C 14 s( 29.18%)p 2.43( 70.76%)d 0.00( 0.07%) 0.0000 0.5401 -0.0030 -0.0027 0.8052 0.0055 -0.0610 0.0190 0.2343 0.0164 -0.0053 0.0109 -0.0002 0.0208 -0.0091 43. (1.98615) BD ( 1) C 12- H 24 ( 61.56%) 0.7846* C 12 s( 24.35%)p 3.10( 75.56%)d 0.00( 0.09%) 0.0000 0.4932 0.0146 0.0014 0.0670 0.0070 -0.2675 0.0189 0.8241 -0.0013 0.0006 0.0023 -0.0149 -0.0020 0.0259 ( 38.44%) 0.6200* H 24 s(100.00%) 1.0000 0.0100 44. (1.98194) BD ( 1) C 14- H 15 ( 61.73%) 0.7857* C 14 s( 25.24%)p 2.96( 74.66%)d 0.00( 0.10%) 0.0000 0.5024 -0.0010 0.0015 -0.4580 -0.0061 0.4874 -0.0175 0.5464 -0.0212 -0.0162 -0.0171 0.0197 0.0000 0.0058 ( 38.27%) 0.6186* H 15 s(100.00%) 1.0000 0.0021 45. (1.98797) BD ( 1) C 14- H 16 ( 60.92%) 0.7805* C 14 s( 25.42%)p 2.93( 74.48%)d 0.00( 0.10%) 0.0000 0.5038 0.0177 0.0008 -0.0813 -0.0183 0.3053 0.0109 -0.8027 0.0151 -0.0023 0.0014 -0.0188 -0.0028 0.0248 ( 39.08%) 0.6252* H 16 s(100.00%) 1.0000 0.0079 46. (1.99011) BD ( 1) C 14- O 17 ( 32.81%) 0.5728* C 14 s( 20.16%)p 3.95( 79.63%)d 0.01( 0.21%) 0.0000 0.4481 -0.0293 0.0006 -0.3637 -0.0492 -0.8128 -0.0229 0.0087 0.0187 0.0277 -0.0004 -0.0003 -0.0276 -0.0238 ( 67.19%) 0.8197* O 17 s( 27.24%)p 2.67( 72.60%)d 0.01( 0.16%) 0.0000 0.5219 -0.0077 -0.0019 0.3519 -0.0101 0.7755 0.0124 -0.0195 0.0096 0.0316 -0.0111 -0.0080 -0.0087 -0.0182 47. (1.99026) BD ( 1) O 17- C 18 ( 67.19%) 0.8197* O 17 s( 27.29%)p 2.66( 72.55%)d 0.01( 0.16%) 0.0000 0.5224 -0.0076 -0.0019 0.4013 -0.0090 -0.5459 -0.0162 -0.5158 -0.0011 -0.0163 -0.0305 0.0187 0.0068 0.0025 ( 32.81%) 0.5728* C 18 s( 20.21%)p 3.94( 79.58%)d 0.01( 0.21%) 0.0000 0.4486 -0.0291 0.0007 -0.4140 -0.0504 0.5803 0.0018 0.5332 0.0281 -0.0228 -0.0211 0.0323 -0.0092 0.0015 48. (1.98863) BD ( 1) C 18- C 19 ( 48.75%) 0.6982* C 18 s( 29.11%)p 2.43( 70.82%)d 0.00( 0.07%) 0.0000 0.5396 -0.0036 -0.0026 0.8046 0.0072 -0.0602 -0.0246 0.2378 -0.0005 -0.0008 0.0129 -0.0018 0.0197 -0.0102 ( 51.25%) 0.7159* C 19 s( 27.49%)p 2.64( 72.45%)d 0.00( 0.06%) 0.0000 0.5242 -0.0114 -0.0016 -0.8185 0.0007 0.0861 -0.0136 -0.2166 -0.0067 -0.0076 0.0100 -0.0010 0.0184 -0.0099 49. (1.98224) BD ( 1) C 18- H 22 ( 61.72%) 0.7856* C 18 s( 25.22%)p 2.96( 74.68%)d 0.00( 0.10%) 0.0000 0.5022 -0.0007 0.0015 -0.4147 -0.0079 -0.7538 0.0269 0.0764 -0.0046 0.0221 -0.0014 -0.0070 -0.0147 -0.0150 ( 38.28%) 0.6187* H 22 s(100.00%) 1.0000 0.0022 50. (1.98811) BD ( 1) C 18- H 23 ( 60.97%) 0.7808* C 18 s( 25.45%)p 2.93( 74.45%)d 0.00( 0.10%) 0.0000 0.5042 0.0180 0.0007 -0.0776 -0.0171 0.2961 -0.0194 -0.8063 0.0036 0.0010 0.0024 -0.0173 -0.0025 0.0259 ( 39.03%) 0.6248* H 23 s(100.00%) 1.0000 0.0078 51. (1.97819) BD ( 1) C 19- H 20 ( 62.36%) 0.7897* C 19 s( 24.38%)p 3.10( 75.53%)d 0.00( 0.09%) 0.0000 0.4938 0.0060 0.0015 0.4125 -0.0111 -0.5114 0.0002 -0.5686 0.0122 -0.0135 -0.0158 0.0207 -0.0023 0.0058 ( 37.64%) 0.6135* H 20 s(100.00%) 1.0000 0.0027 52. (1.98578) BD ( 1) C 19- H 21 ( 61.41%) 0.7836* C 19 s( 24.50%)p 3.08( 75.41%)d 0.00( 0.09%) 0.0000 0.4947 0.0149 0.0013 0.0703 0.0010 -0.3476 -0.0117 0.7925 -0.0119 -0.0019 0.0014 -0.0198 -0.0040 0.0222 ( 38.59%) 0.6212* H 21 s(100.00%) 0.9999 0.0103 ---------------- non-Lewis ---------------------------------------------------- 53. (0.00737) BD*( 1) C 1- O 2 ( 67.96%) 0.8244* C 1 s( 20.70%)p 3.82( 79.07%)d 0.01( 0.24%) 0.0000 0.4538 -0.0327 0.0008 -0.5453 -0.0022 0.6739 0.0514 -0.1905 -0.0133 -0.0391 0.0111 -0.0138 -0.0074 -0.0216 ( 32.04%) -0.5660* O 2 s( 28.13%)p 2.55( 71.73%)d 0.00( 0.14%) 0.0000 0.5303 -0.0084 -0.0012 0.4829 0.0196 -0.6696 0.0081 0.1877 -0.0014 -0.0165 0.0047 -0.0154 -0.0223 -0.0183 54. (0.00787) BD*( 1) C 1- H 27 ( 38.48%) 0.6203* C 1 s( 26.08%)p 2.83( 73.82%)d 0.00( 0.10%) 0.0000 -0.5107 0.0061 -0.0008 -0.8055 0.0152 -0.2944 0.0018 0.0501 0.0000 -0.0192 0.0035 0.0006 -0.0198 0.0141 ( 61.52%) -0.7844* H 27 s(100.00%) -1.0000 -0.0009 55. (0.02097) BD*( 1) C 1- H 28 ( 39.25%) 0.6265* C 1 s( 26.64%)p 2.75( 73.26%)d 0.00( 0.10%) 0.0000 -0.5160 -0.0109 0.0005 0.1796 -0.0190 0.2670 0.0006 -0.7929 -0.0009 -0.0049 0.0096 0.0162 0.0015 -0.0244 ( 60.75%) -0.7794* H 28 s(100.00%) -1.0000 -0.0051 56. (0.02107) BD*( 1) C 1- H 29 ( 39.25%) 0.6265* C 1 s( 26.64%)p 2.75( 73.26%)d 0.00( 0.10%) 0.0000 -0.5160 -0.0109 0.0005 0.1361 -0.0191 0.6187 0.0006 0.5753 -0.0006 -0.0069 -0.0044 -0.0264 0.0137 -0.0049 ( 60.75%) -0.7794* H 29 s(100.00%) -1.0000 -0.0052 57. (0.02864) BD*( 1) O 2- C 3 ( 32.55%) 0.5705* O 2 s( 32.54%)p 2.07( 67.32%)d 0.00( 0.14%) 0.0000 -0.5704 0.0017 0.0010 0.8099 0.0044 0.1310 -0.0049 -0.0072 0.0014 -0.0211 0.0035 0.0029 -0.0228 0.0209 ( 67.45%) -0.8213* C 3 s( 25.46%)p 2.92( 74.36%)d 0.01( 0.18%) 0.0000 -0.5041 0.0214 -0.0041 -0.8579 -0.0324 -0.0746 -0.0278 -0.0086 0.0060 -0.0080 -0.0002 -0.0001 -0.0361 0.0211 58. (0.02714) BD*( 1) C 3- C 4 ( 50.00%) 0.7071* C 3 s( 38.12%)p 1.62( 61.83%)d 0.00( 0.05%) 0.0000 0.6174 0.0087 -0.0008 -0.3028 0.0064 -0.7059 -0.0042 0.1680 0.0010 0.0136 -0.0032 -0.0073 -0.0125 -0.0099 ( 50.00%) -0.7071* C 4 s( 34.63%)p 1.89( 65.29%)d 0.00( 0.07%) 0.0000 0.5885 -0.0040 -0.0027 0.4054 0.0244 0.6803 -0.0017 -0.1587 0.0013 0.0171 -0.0037 -0.0091 -0.0108 -0.0150 59. (0.39104) BD*( 2) C 3- C 4 ( 52.49%) 0.7245* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0009 0.0000 0.0000 0.0303 0.0000 -0.2429 0.0035 -0.9692 0.0137 0.0037 0.0166 0.0120 -0.0038 -0.0045 ( 47.51%) -0.6893* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0008 0.0003 0.0000 0.0340 -0.0001 -0.2456 0.0030 -0.9685 0.0099 0.0004 -0.0008 -0.0186 0.0049 0.0084 60. (0.02186) BD*( 1) C 3- C 8 ( 49.60%) 0.7043* C 3 s( 36.21%)p 1.76( 63.73%)d 0.00( 0.05%) 0.0000 0.6018 0.0021 -0.0011 -0.4104 0.0336 0.6604 0.0088 -0.1778 -0.0010 -0.0158 0.0043 -0.0078 -0.0099 -0.0096 ( 50.40%) -0.7099* C 8 s( 34.32%)p 1.91( 65.60%)d 0.00( 0.07%) 0.0000 0.5858 -0.0066 -0.0020 0.4631 0.0304 -0.6372 0.0036 0.1859 -0.0001 -0.0180 0.0053 -0.0097 -0.0074 -0.0145 61. (0.01196) BD*( 1) C 4- C 5 ( 49.88%) 0.7062* C 4 s( 36.10%)p 1.77( 63.84%)d 0.00( 0.06%) 0.0000 0.6007 -0.0120 0.0002 -0.7967 -0.0149 -0.0484 -0.0287 -0.0162 0.0074 -0.0014 0.0018 -0.0024 0.0186 -0.0158 ( 50.12%) -0.7080* C 5 s( 35.75%)p 1.80( 64.19%)d 0.00( 0.06%) 0.0000 0.5978 -0.0130 0.0001 0.7997 0.0181 0.0324 -0.0289 0.0054 0.0077 0.0044 -0.0005 -0.0022 0.0185 -0.0155 62. (0.01258) BD*( 1) C 4- H 26 ( 38.04%) 0.6168* C 4 s( 29.19%)p 2.42( 70.74%)d 0.00( 0.07%) 0.0000 -0.5401 -0.0124 -0.0023 -0.4453 0.0145 0.6877 -0.0028 -0.1896 0.0014 0.0189 -0.0054 0.0095 0.0081 0.0135 ( 61.96%) -0.7872* H 26 s(100.00%) -1.0000 -0.0013 63. (0.02443) BD*( 1) C 5- C 6 ( 50.56%) 0.7110* C 5 s( 35.34%)p 1.83( 64.60%)d 0.00( 0.07%) 0.0000 0.5944 -0.0040 -0.0029 -0.4684 -0.0188 0.6285 -0.0034 -0.1767 0.0000 -0.0178 0.0060 -0.0097 -0.0066 -0.0138 ( 49.44%) -0.7031* C 6 s( 35.90%)p 1.78( 64.05%)d 0.00( 0.05%) 0.0000 0.5992 0.0026 -0.0004 0.4088 -0.0113 -0.6626 -0.0061 0.1848 0.0053 -0.0158 0.0054 -0.0073 -0.0074 -0.0109 64. (0.38216) BD*( 2) C 5- C 6 ( 49.25%) 0.7018* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0004 -0.0005 0.0001 0.0173 0.0016 -0.2582 0.0050 -0.9657 0.0064 0.0012 0.0026 -0.0171 0.0048 0.0089 ( 50.75%) -0.7124* C 6 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0045 -0.0064 -0.0005 0.0409 -0.0089 -0.2485 0.0120 -0.9673 0.0114 -0.0035 -0.0165 0.0089 -0.0028 -0.0053 65. (0.01247) BD*( 1) C 5- H 25 ( 38.08%) 0.6171* C 5 s( 28.84%)p 2.47( 71.09%)d 0.00( 0.07%) 0.0000 -0.5368 -0.0133 -0.0024 0.3729 -0.0145 0.7321 -0.0058 -0.1889 -0.0008 -0.0170 0.0040 0.0098 0.0125 0.0137 ( 61.92%) -0.7869* H 25 s(100.00%) -1.0000 -0.0013 66. (0.02279) BD*( 1) C 6- C 7 ( 49.30%) 0.7022* C 6 s( 34.75%)p 1.88( 65.19%)d 0.00( 0.05%) 0.0000 -0.5895 -0.0037 0.0000 -0.3548 0.0157 -0.7052 -0.0038 0.1687 0.0074 -0.0138 0.0042 0.0069 0.0109 0.0116 ( 50.70%) -0.7120* C 7 s( 34.97%)p 1.86( 64.96%)d 0.00( 0.07%) 0.0000 -0.5914 0.0042 0.0025 0.4038 0.0216 0.6738 -0.0014 -0.1792 0.0037 -0.0159 0.0046 0.0102 0.0102 0.0140 67. (0.02869) BD*( 1) C 6- N 11 ( 60.74%) 0.7794* C 6 s( 29.23%)p 2.42( 70.67%)d 0.00( 0.10%) 0.0000 0.5405 -0.0126 0.0002 -0.8391 -0.0150 -0.0368 0.0022 -0.0285 -0.0155 0.0011 0.0018 -0.0002 0.0255 -0.0176 ( 39.26%) -0.6266* N 11 s( 32.72%)p 2.05( 67.19%)d 0.00( 0.09%) 0.0000 0.5720 -0.0045 0.0004 0.8185 0.0041 0.0218 0.0023 0.0366 -0.0143 -0.0026 0.0122 0.0038 0.0208 -0.0158 68. (0.01041) BD*( 1) C 7- C 8 ( 49.92%) 0.7066* C 7 s( 36.25%)p 1.76( 63.68%)d 0.00( 0.06%) 0.0000 -0.6020 0.0116 0.0005 -0.7943 -0.0143 -0.0606 -0.0320 -0.0318 0.0070 0.0001 -0.0027 0.0022 -0.0194 0.0153 ( 50.08%) -0.7076* C 8 s( 36.40%)p 1.75( 63.54%)d 0.00( 0.06%) 0.0000 -0.6032 0.0116 0.0000 0.7957 0.0172 0.0278 -0.0303 0.0122 0.0094 -0.0054 -0.0001 0.0021 -0.0185 0.0153 69. (0.31733) BD*( 2) C 7- C 8 ( 50.26%) 0.7090* C 7 s( 0.01%)p99.99( 99.94%)d 3.33( 0.05%) 0.0000 0.0113 -0.0029 0.0003 0.0510 -0.0050 -0.2756 0.0030 -0.9596 0.0085 -0.0051 -0.0186 0.0063 -0.0017 -0.0060 ( 49.74%) -0.7052* C 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0026 -0.0015 0.0003 0.0259 -0.0012 -0.2603 0.0020 -0.9649 0.0109 0.0048 0.0173 0.0108 -0.0037 -0.0040 70. (0.01235) BD*( 1) C 7- H 10 ( 38.08%) 0.6171* C 7 s( 28.68%)p 2.48( 71.25%)d 0.00( 0.07%) 0.0000 -0.5354 -0.0126 -0.0026 0.4492 -0.0142 -0.6818 0.0065 0.2135 0.0015 0.0191 -0.0059 0.0105 0.0078 0.0129 ( 61.92%) -0.7869* H 10 s(100.00%) -1.0000 -0.0016 71. (0.01175) BD*( 1) C 8- H 9 ( 37.58%) 0.6130* C 8 s( 29.21%)p 2.42( 70.72%)d 0.00( 0.07%) 0.0000 -0.5403 -0.0142 -0.0019 -0.3869 0.0094 -0.7237 0.0101 0.1834 -0.0027 -0.0177 0.0042 0.0091 0.0099 0.0134 ( 62.42%) -0.7900* H 9 s(100.00%) -1.0000 -0.0020 72. (0.02590) BD*( 1) N 11- C 12 ( 38.66%) 0.6218* N 11 s( 27.60%)p 2.62( 72.32%)d 0.00( 0.07%) 0.0000 -0.5254 0.0000 0.0012 0.4042 0.0027 -0.5571 -0.0142 -0.4993 -0.0004 0.0046 0.0150 -0.0209 -0.0004 -0.0056 ( 61.34%) -0.7832* C 12 s( 23.36%)p 3.28( 76.51%)d 0.01( 0.13%) 0.0000 -0.4829 0.0190 0.0019 -0.4370 -0.0178 0.5628 0.0027 0.5065 0.0228 0.0186 0.0180 -0.0254 0.0053 -0.0003 73. (0.02221) BD*( 1) N 11- C 19 ( 38.84%) 0.6232* N 11 s( 29.28%)p 2.41( 70.65%)d 0.00( 0.08%) 0.0000 -0.5411 -0.0004 0.0010 0.3575 -0.0001 0.7604 0.0045 0.0097 0.0150 -0.0122 0.0078 0.0085 0.0133 0.0172 ( 61.16%) -0.7820* C 19 s( 23.69%)p 3.22( 76.18%)d 0.01( 0.13%) 0.0000 -0.4863 0.0201 0.0020 -0.3919 -0.0148 -0.7792 -0.0230 -0.0044 0.0165 -0.0231 0.0005 0.0002 0.0195 0.0199 74. (0.01170) BD*( 1) C 12- H 13 ( 37.89%) 0.6156* C 12 s( 24.78%)p 3.03( 75.13%)d 0.00( 0.09%) 0.0000 -0.4977 -0.0041 -0.0016 -0.3703 0.0060 -0.7800 0.0110 0.0743 -0.0148 -0.0188 0.0022 0.0058 0.0168 0.0152 ( 62.11%) -0.7881* H 13 s(100.00%) -1.0000 -0.0016 75. (0.02689) BD*( 1) C 12- C 14 ( 49.01%) 0.7001* C 12 s( 27.56%)p 2.63( 72.38%)d 0.00( 0.06%) 0.0000 -0.5249 0.0102 0.0019 0.8161 0.0035 -0.0303 -0.0144 0.2378 -0.0017 -0.0010 -0.0136 -0.0002 -0.0184 0.0095 ( 50.99%) -0.7141* C 14 s( 29.18%)p 2.43( 70.76%)d 0.00( 0.07%) 0.0000 -0.5401 0.0030 0.0027 -0.8052 -0.0055 0.0610 -0.0190 -0.2343 -0.0164 0.0053 -0.0109 0.0002 -0.0208 0.0091 76. (0.03261) BD*( 1) C 12- H 24 ( 38.44%) 0.6200* C 12 s( 24.35%)p 3.10( 75.56%)d 0.00( 0.09%) 0.0000 -0.4932 -0.0146 -0.0014 -0.0670 -0.0070 0.2675 -0.0189 -0.8241 0.0013 -0.0006 -0.0023 0.0149 0.0020 -0.0259 ( 61.56%) -0.7846* H 24 s(100.00%) -1.0000 -0.0100 77. (0.01335) BD*( 1) C 14- H 15 ( 38.27%) 0.6186* C 14 s( 25.24%)p 2.96( 74.66%)d 0.00( 0.10%) 0.0000 -0.5024 0.0010 -0.0015 0.4580 0.0061 -0.4874 0.0175 -0.5464 0.0212 0.0162 0.0171 -0.0197 0.0000 -0.0058 ( 61.73%) -0.7857* H 15 s(100.00%) -1.0000 -0.0021 78. (0.03044) BD*( 1) C 14- H 16 ( 39.08%) 0.6252* C 14 s( 25.42%)p 2.93( 74.48%)d 0.00( 0.10%) 0.0000 -0.5038 -0.0177 -0.0008 0.0813 0.0183 -0.3053 -0.0109 0.8027 -0.0151 0.0023 -0.0014 0.0188 0.0028 -0.0248 ( 60.92%) -0.7805* H 16 s(100.00%) -1.0000 -0.0079 79. (0.01995) BD*( 1) C 14- O 17 ( 67.19%) 0.8197* C 14 s( 20.16%)p 3.95( 79.63%)d 0.01( 0.21%) 0.0000 0.4481 -0.0293 0.0006 -0.3637 -0.0492 -0.8128 -0.0229 0.0087 0.0187 0.0277 -0.0004 -0.0003 -0.0276 -0.0238 ( 32.81%) -0.5728* O 17 s( 27.24%)p 2.67( 72.60%)d 0.01( 0.16%) 0.0000 0.5219 -0.0077 -0.0019 0.3519 -0.0101 0.7755 0.0124 -0.0195 0.0096 0.0316 -0.0111 -0.0080 -0.0087 -0.0182 80. (0.01953) BD*( 1) O 17- C 18 ( 32.81%) 0.5728* O 17 s( 27.29%)p 2.66( 72.55%)d 0.01( 0.16%) 0.0000 -0.5224 0.0076 0.0019 -0.4013 0.0090 0.5459 0.0162 0.5158 0.0011 0.0163 0.0305 -0.0187 -0.0068 -0.0025 ( 67.19%) -0.8197* C 18 s( 20.21%)p 3.94( 79.58%)d 0.01( 0.21%) 0.0000 -0.4486 0.0291 -0.0007 0.4140 0.0504 -0.5803 -0.0018 -0.5332 -0.0281 0.0228 0.0211 -0.0323 0.0092 -0.0015 81. (0.02732) BD*( 1) C 18- C 19 ( 51.25%) 0.7159* C 18 s( 29.11%)p 2.43( 70.82%)d 0.00( 0.07%) 0.0000 0.5396 -0.0036 -0.0026 0.8046 0.0072 -0.0602 -0.0246 0.2378 -0.0005 -0.0008 0.0129 -0.0018 0.0197 -0.0102 ( 48.75%) -0.6982* C 19 s( 27.49%)p 2.64( 72.45%)d 0.00( 0.06%) 0.0000 0.5242 -0.0114 -0.0016 -0.8185 0.0007 0.0861 -0.0136 -0.2166 -0.0067 -0.0076 0.0100 -0.0010 0.0184 -0.0099 82. (0.01345) BD*( 1) C 18- H 22 ( 38.28%) 0.6187* C 18 s( 25.22%)p 2.96( 74.68%)d 0.00( 0.10%) 0.0000 -0.5022 0.0007 -0.0015 0.4147 0.0079 0.7538 -0.0269 -0.0764 0.0046 -0.0221 0.0014 0.0070 0.0147 0.0150 ( 61.72%) -0.7856* H 22 s(100.00%) -1.0000 -0.0022 83. (0.03025) BD*( 1) C 18- H 23 ( 39.03%) 0.6248* C 18 s( 25.45%)p 2.93( 74.45%)d 0.00( 0.10%) 0.0000 -0.5042 -0.0180 -0.0007 0.0776 0.0171 -0.2961 0.0194 0.8063 -0.0036 -0.0010 -0.0024 0.0173 0.0025 -0.0259 ( 60.97%) -0.7808* H 23 s(100.00%) -1.0000 -0.0078 84. (0.01309) BD*( 1) C 19- H 20 ( 37.64%) 0.6135* C 19 s( 24.38%)p 3.10( 75.53%)d 0.00( 0.09%) 0.0000 -0.4938 -0.0060 -0.0015 -0.4125 0.0111 0.5114 -0.0002 0.5686 -0.0122 0.0135 0.0158 -0.0207 0.0023 -0.0058 ( 62.36%) -0.7897* H 20 s(100.00%) -1.0000 -0.0027 85. (0.03501) BD*( 1) C 19- H 21 ( 38.59%) 0.6212* C 19 s( 24.50%)p 3.08( 75.41%)d 0.00( 0.09%) 0.0000 -0.4947 -0.0149 -0.0013 -0.0703 -0.0010 0.3476 0.0117 -0.7925 0.0119 0.0019 -0.0014 0.0198 0.0040 -0.0222 ( 61.41%) -0.7836* H 21 s(100.00%) -0.9999 -0.0103 86. (0.00214) RY ( 1) C 1 s( 21.15%)p 2.48( 52.44%)d 1.25( 26.41%) 0.0000 0.0057 0.4581 0.0404 0.0010 0.5914 0.0529 -0.3967 -0.0135 0.1195 0.1002 -0.0476 -0.0763 -0.4845 0.1062 87. (0.00158) RY ( 2) C 1 s( 1.17%)p82.80( 96.63%)d 1.89( 2.20%) 0.0000 0.0247 0.0071 0.1049 -0.0403 -0.5191 0.0193 -0.8107 -0.0065 0.1937 0.0948 -0.0150 0.0098 0.1090 -0.0293 88. (0.00135) RY ( 3) C 1 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 0.0000 -0.0002 0.0017 -0.0011 0.0012 0.0053 -0.0064 0.0050 -0.0245 -0.0098 0.1435 0.4540 -0.7629 0.1925 0.3917 89. (0.00031) RY ( 4) C 1 s( 8.92%)p 2.07( 18.42%)d 8.15( 72.66%) 0.0000 0.0018 0.2895 -0.0732 -0.0191 0.4026 0.0165 -0.1453 -0.0047 0.0187 -0.0211 0.0412 0.1798 0.8259 -0.1004 90. (0.00026) RY ( 5) C 1 s( 0.02%)p99.99( 97.08%)d99.99( 2.90%) 0.0000 0.0000 0.0136 -0.0038 -0.0002 -0.0186 -0.0006 0.2424 -0.0047 0.9548 -0.0396 -0.1373 -0.0725 0.0500 0.0287 91. (0.00003) RY ( 6) C 1 s( 13.54%)p 0.17( 2.36%)d 6.21( 84.10%) 92. (0.00001) RY ( 7) C 1 s( 44.36%)p 0.03( 1.34%)d 1.22( 54.31%) 93. (0.00000) RY ( 8) C 1 s( 50.06%)p 0.14( 6.76%)d 0.86( 43.18%) 94. (0.00000) RY ( 9) C 1 s( 0.02%)p99.99( 2.90%)d99.99( 97.08%) 95. (0.00000) RY (10) C 1 s( 60.71%)p 0.37( 22.59%)d 0.28( 16.70%) 96. (0.00263) RY ( 1) O 2 s( 19.15%)p 3.80( 72.68%)d 0.43( 8.17%) 0.0000 0.0120 0.4365 -0.0280 0.0038 -0.3515 -0.0122 -0.7501 0.0032 0.2012 0.1769 -0.0594 -0.0115 -0.1998 0.0824 97. (0.00231) RY ( 2) O 2 s( 0.01%)p 1.00( 97.39%)d 0.03( 2.60%) 0.0000 0.0002 0.0098 0.0003 0.0000 0.0247 0.0006 -0.2598 0.0035 -0.9517 0.0232 0.0915 0.1157 -0.0381 -0.0479 98. (0.00051) RY ( 3) O 2 s( 7.42%)p 9.94( 73.69%)d 2.55( 18.89%) 0.0000 0.0043 0.2722 -0.0058 -0.0077 -0.6942 -0.0017 0.4831 0.0002 -0.1467 -0.2414 0.0492 -0.0771 -0.3451 0.0569 99. (0.00021) RY ( 4) O 2 s( 0.00%)p 1.00( 0.20%)d99.99( 99.80%) 0.0000 0.0000 0.0058 0.0017 -0.0001 0.0008 0.0012 0.0115 0.0048 0.0430 0.2444 0.9034 -0.2874 0.0544 0.1911 100. (0.00012) RY ( 5) O 2 s( 65.51%)p 0.46( 29.95%)d 0.07( 4.54%) 0.0000 -0.0057 0.8074 0.0563 -0.0079 0.5115 0.0069 0.1916 -0.0021 -0.0318 -0.0940 0.0260 -0.0919 -0.0473 -0.1588 101. (0.00005) RY ( 6) O 2 s( 44.39%)p 0.19( 8.61%)d 1.06( 47.00%) 102. (0.00002) RY ( 7) O 2 s( 40.34%)p 0.13( 5.34%)d 1.35( 54.32%) 103. (0.00001) RY ( 8) O 2 s( 0.01%)p 1.00( 2.51%)d38.83( 97.48%) 104. (0.00001) RY ( 9) O 2 s( 11.47%)p 0.72( 8.21%)d 7.00( 80.32%) 105. (0.00000) RY (10) O 2 s( 11.75%)p 0.16( 1.83%)d 7.36( 86.42%) 106. (0.00646) RY ( 1) C 3 s( 1.14%)p84.70( 96.41%)d 2.16( 2.45%) 0.0000 0.0396 0.0732 0.0667 0.0196 -0.7111 0.0239 -0.6609 -0.0057 0.1436 0.1105 -0.0243 0.0222 0.1036 -0.0227 107. (0.00417) RY ( 2) C 3 s( 0.02%)p99.99( 85.73%)d99.99( 14.25%) 0.0000 0.0095 0.0088 -0.0062 -0.0193 -0.5930 0.0097 0.6840 -0.0033 -0.1932 0.3152 -0.0708 0.0372 0.1858 -0.0470 108. (0.00188) RY ( 3) C 3 s( 0.00%)p 1.00( 0.36%)d99.99( 99.64%) 0.0000 0.0000 0.0003 0.0002 -0.0005 -0.0016 0.0051 0.0132 0.0198 0.0552 0.2319 0.9406 0.2196 -0.0865 -0.0457 109. (0.00147) RY ( 4) C 3 s( 49.84%)p 0.02( 0.85%)d 0.99( 49.32%) 0.0000 0.0024 0.7042 0.0500 0.0313 0.0842 0.0151 -0.0114 -0.0027 -0.0060 0.4501 -0.1417 -0.0481 -0.5096 0.0921 110. (0.00073) RY ( 5) C 3 s( 0.01%)p 1.00( 1.12%)d88.25( 98.87%) 0.0000 0.0000 0.0074 0.0035 0.0008 0.0038 -0.0014 0.0205 -0.0075 0.1035 0.1118 0.2036 -0.8493 0.2066 0.4132 111. (0.00055) RY ( 6) C 3 s( 0.01%)p99.99( 98.55%)d97.61( 1.43%) 0.0000 0.0000 0.0121 0.0011 -0.0003 -0.0303 0.0032 0.2439 0.0135 0.9617 -0.0201 -0.0768 0.0771 -0.0163 -0.0427 112. (0.00020) RY ( 7) C 3 s( 29.90%)p 0.30( 9.03%)d 2.04( 61.07%) 0.0000 0.0166 0.4780 -0.2649 0.0232 -0.2571 -0.0081 0.1465 0.0026 -0.0465 -0.7359 0.1800 0.0117 -0.0789 0.1744 113. (0.00010) RY ( 8) C 3 s( 59.51%)p 0.08( 4.90%)d 0.60( 35.59%) 114. (0.00005) RY ( 9) C 3 s( 53.45%)p 0.05( 2.86%)d 0.82( 43.69%) 115. (0.00000) RY (10) C 3 s( 6.33%)p 0.05( 0.32%)d14.76( 93.36%) 116. (0.00372) RY ( 1) C 4 s( 0.09%)p99.99( 92.75%)d81.91( 7.16%) 0.0000 0.0135 0.0065 0.0255 -0.0175 -0.3588 0.0185 0.8596 -0.0050 -0.2434 -0.2555 0.0560 -0.0336 -0.0436 -0.0146 117. (0.00234) RY ( 2) C 4 s( 0.23%)p99.99( 98.81%)d 4.29( 0.97%) 0.0000 0.0092 0.0433 -0.0172 -0.0214 0.9208 -0.0235 0.3648 0.0055 -0.0785 -0.0109 0.0013 0.0261 0.0939 0.0068 118. (0.00086) RY ( 3) C 4 s( 0.00%)p 1.00( 55.23%)d 0.81( 44.77%) 0.0000 -0.0001 -0.0005 0.0014 -0.0003 -0.0140 0.0036 0.1830 0.0128 0.7201 -0.1692 -0.5981 -0.2246 0.0754 0.0722 119. (0.00054) RY ( 4) C 4 s( 0.02%)p99.99( 40.64%)d99.99( 59.34%) 0.0000 -0.0002 0.0027 0.0130 -0.0002 0.0160 0.0018 -0.1774 0.0048 -0.6121 -0.1224 -0.5330 -0.4865 0.1360 0.1978 120. (0.00027) RY ( 5) C 4 s( 87.22%)p 0.00( 0.06%)d 0.15( 12.72%) 0.0000 0.0029 0.9164 -0.1798 -0.0203 -0.0069 0.0070 -0.0065 -0.0025 0.0012 0.0511 -0.0338 -0.0567 -0.3450 0.0357 121. (0.00007) RY ( 6) C 4 s( 15.17%)p 0.08( 1.28%)d 5.51( 83.54%) 122. (0.00006) RY ( 7) C 4 s( 66.43%)p 0.03( 1.67%)d 0.48( 31.90%) 123. (0.00002) RY ( 8) C 4 s( 26.93%)p 0.21( 5.61%)d 2.50( 67.45%) 124. (0.00002) RY ( 9) C 4 s( 1.59%)p 2.60( 4.12%)d59.48( 94.30%) 125. (0.00000) RY (10) C 4 s( 2.41%)p 0.00( 0.00%)d40.55( 97.59%) 126. (0.00403) RY ( 1) C 5 s( 0.09%)p99.99( 93.12%)d76.78( 6.79%) 0.0000 0.0130 -0.0170 0.0206 0.0198 0.2367 0.0188 0.9030 -0.0011 -0.2431 0.2261 -0.0477 -0.0379 -0.1134 -0.0141 127. (0.00217) RY ( 2) C 5 s( 0.03%)p99.99( 97.83%)d65.49( 2.14%) 0.0000 0.0121 0.0097 0.0093 0.0200 -0.9543 -0.0197 0.2350 0.0046 -0.1081 0.0214 0.0074 0.0398 0.1387 0.0061 128. (0.00089) RY ( 3) C 5 s( 3.38%)p22.86( 77.29%)d 5.72( 19.33%) 0.0000 0.0010 0.1735 -0.0608 0.0038 0.0177 -0.0011 -0.2361 -0.0087 -0.8466 -0.1088 -0.4111 0.0094 -0.1090 -0.0230 129. (0.00067) RY ( 4) C 5 s( 0.14%)p99.99( 14.87%)d99.99( 84.99%) 0.0000 0.0004 -0.0250 0.0278 -0.0019 -0.0106 -0.0011 0.1178 -0.0088 0.3670 -0.1869 -0.7582 0.4247 -0.0278 -0.2427 130. (0.00028) RY ( 5) C 5 s( 91.33%)p 0.04( 3.53%)d 0.06( 5.14%) 0.0000 0.0043 0.9458 -0.1367 0.0185 -0.0160 0.0096 0.0803 -0.0023 0.1677 -0.1022 0.1000 0.0297 -0.1725 0.0179 131. (0.00007) RY ( 6) C 5 s( 22.50%)p 0.06( 1.37%)d 3.38( 76.14%) 132. (0.00004) RY ( 7) C 5 s( 70.86%)p 0.01( 0.69%)d 0.40( 28.45%) 133. (0.00003) RY ( 8) C 5 s( 1.02%)p 4.60( 4.68%)d92.65( 94.30%) 134. (0.00001) RY ( 9) C 5 s( 10.30%)p 0.63( 6.46%)d 8.08( 83.24%) 135. (0.00000) RY (10) C 5 s( 0.42%)p 0.80( 0.34%)d99.99( 99.24%) 136. (0.00540) RY ( 1) C 6 s( 0.10%)p99.99( 94.51%)d53.26( 5.39%) 0.0000 -0.0036 0.0285 -0.0136 0.0001 -0.2135 0.0014 0.9437 0.0166 0.0933 -0.2120 -0.0931 0.0039 -0.0139 0.0071 137. (0.00427) RY ( 2) C 6 s( 0.37%)p99.99( 86.09%)d37.01( 13.55%) 0.0000 -0.0183 0.0575 0.0043 -0.0102 -0.8884 -0.0017 -0.2224 0.0104 0.1480 0.0849 -0.1973 -0.0319 -0.2961 0.0257 138. (0.00259) RY ( 3) C 6 s( 8.49%)p 8.50( 72.12%)d 2.29( 19.39%) 0.0000 -0.0121 0.2910 -0.0052 0.0052 -0.2014 -0.0081 0.0510 -0.0144 -0.8232 -0.0719 0.4173 -0.0821 -0.0744 0.0483 139. (0.00116) RY ( 4) C 6 s( 9.32%)p 2.85( 26.58%)d 6.87( 64.10%) 0.0000 0.0062 0.2752 0.1322 -0.0145 -0.0222 0.0130 -0.0688 -0.0126 0.5100 -0.3299 0.7009 -0.1063 -0.1107 0.1318 140. (0.00066) RY ( 5) C 6 s( 9.33%)p 0.07( 0.66%)d 9.64( 90.01%) 0.0000 0.0018 0.3055 -0.0051 -0.0063 0.0773 0.0027 -0.0213 0.0073 0.0083 -0.0973 -0.0200 0.8102 -0.2878 -0.3885 141. (0.00052) RY ( 6) C 6 s( 69.61%)p 0.06( 4.09%)d 0.38( 26.30%) 0.0000 0.0085 0.8311 -0.0727 -0.0151 0.1861 -0.0045 -0.0176 -0.0026 0.0753 0.0601 -0.4029 -0.2922 -0.0209 0.1061 142. (0.00015) RY ( 7) C 6 s( 1.22%)p 5.34( 6.51%)d75.63( 92.27%) 0.0000 0.0023 0.0956 -0.0553 -0.0012 0.0084 -0.0178 0.2182 0.0001 0.1309 0.9004 0.3226 0.0539 -0.0693 -0.0101 143. (0.00007) RY ( 8) C 6 s( 81.56%)p 0.03( 2.29%)d 0.20( 16.15%) 144. (0.00004) RY ( 9) C 6 s( 15.87%)p 0.45( 7.12%)d 4.85( 77.01%) 145. (0.00001) RY (10) C 6 s( 4.23%)p 0.04( 0.16%)d22.58( 95.61%) 146. (0.00435) RY ( 1) C 7 s( 0.16%)p99.99( 93.45%)d39.72( 6.39%) 0.0000 -0.0112 0.0336 -0.0189 -0.0165 -0.5576 0.0231 0.7580 -0.0044 -0.2196 0.2263 -0.0624 0.0432 0.0821 0.0126 147. (0.00242) RY ( 2) C 7 s( 0.05%)p99.99( 98.43%)d28.62( 1.51%) 0.0000 0.0131 -0.0059 0.0180 0.0244 -0.8152 0.0173 -0.5466 0.0001 0.1417 -0.0678 0.0327 0.0384 0.0893 -0.0021 148. (0.00073) RY ( 3) C 7 s( 0.33%)p35.75( 11.75%)d99.99( 87.92%) 0.0000 0.0006 0.0520 -0.0242 0.0008 -0.0193 0.0043 0.0803 0.0130 0.3324 -0.1824 -0.7531 -0.4752 0.1416 0.1815 149. (0.00043) RY ( 4) C 7 s( 1.35%)p59.47( 80.26%)d13.63( 18.39%) 0.0000 0.0027 0.0990 -0.0607 0.0002 -0.0210 0.0001 0.2372 -0.0002 0.8636 0.1271 0.3875 -0.0268 -0.1245 0.0371 150. (0.00027) RY ( 5) C 7 s( 96.57%)p 0.02( 1.72%)d 0.02( 1.71%) 0.0000 0.0031 0.9619 -0.2012 0.0168 0.0044 -0.0096 -0.0727 0.0006 -0.1072 0.0221 -0.0346 0.0304 -0.1182 -0.0225 151. (0.00009) RY ( 6) C 7 s( 8.40%)p 0.20( 1.70%)d10.70( 89.90%) 152. (0.00004) RY ( 7) C 7 s( 81.15%)p 0.01( 0.46%)d 0.23( 18.39%) 153. (0.00002) RY ( 8) C 7 s( 4.20%)p 1.34( 5.62%)d21.47( 90.18%) 154. (0.00001) RY ( 9) C 7 s( 7.72%)p 0.80( 6.18%)d11.16( 86.10%) 155. (0.00000) RY (10) C 7 s( 0.14%)p 4.12( 0.60%)d99.99( 99.26%) 156. (0.00462) RY ( 1) C 8 s( 0.13%)p99.99( 94.29%)d42.34( 5.58%) 0.0000 -0.0117 0.0253 -0.0233 0.0061 0.6390 0.0289 0.7106 -0.0093 -0.1692 -0.1982 0.0421 0.0371 0.1147 0.0144 157. (0.00291) RY ( 2) C 8 s( 0.14%)p99.99( 98.30%)d10.72( 1.55%) 0.0000 0.0079 0.0370 -0.0039 -0.0349 0.7553 0.0094 -0.5997 -0.0030 0.2271 0.1153 -0.0244 0.0087 0.0393 -0.0049 158. (0.00068) RY ( 3) C 8 s( 0.11%)p99.99( 19.76%)d99.99( 80.13%) 0.0000 0.0001 0.0304 -0.0133 -0.0004 0.0214 -0.0037 -0.1377 -0.0127 -0.4219 -0.2047 -0.7366 0.3898 -0.0768 -0.2429 159. (0.00054) RY ( 4) C 8 s( 1.40%)p54.19( 75.82%)d16.28( 22.78%) 0.0000 0.0005 0.1181 -0.0063 -0.0014 -0.0609 -0.0018 0.2379 0.0019 0.8354 -0.1432 -0.4525 0.0231 -0.0118 -0.0425 160. (0.00031) RY ( 5) C 8 s( 96.45%)p 0.01( 0.96%)d 0.03( 2.58%) 0.0000 0.0030 0.9711 -0.1466 -0.0138 -0.0281 -0.0143 -0.0244 0.0024 -0.0885 -0.0237 0.0909 -0.0432 -0.1227 0.0085 161. (0.00010) RY ( 6) C 8 s( 2.27%)p 0.70( 1.60%)d42.25( 96.13%) 162. (0.00005) RY ( 7) C 8 s( 96.05%)p 0.00( 0.01%)d 0.04( 3.94%) 163. (0.00003) RY ( 8) C 8 s( 0.35%)p10.42( 3.63%)d99.99( 96.02%) 164. (0.00001) RY ( 9) C 8 s( 1.17%)p 4.54( 5.33%)d79.64( 93.50%) 165. (0.00000) RY (10) C 8 s( 1.98%)p 0.24( 0.48%)d49.32( 97.55%) 166. (0.00123) RY ( 1) H 9 s(100.00%) -0.0020 1.0000 167. (0.00103) RY ( 1) H 10 s(100.00%) -0.0016 1.0000 168. (0.00693) RY ( 1) N 11 s( 8.80%)p10.18( 89.63%)d 0.18( 1.57%) 0.0000 0.0147 0.2963 0.0013 0.0071 0.2896 -0.0074 -0.4514 0.0135 0.7799 -0.0335 0.0267 -0.0426 -0.0451 0.1002 169. (0.00178) RY ( 2) N 11 s( 8.48%)p 9.62( 81.55%)d 1.18( 9.97%) 0.0000 -0.0049 0.2911 0.0020 0.0067 0.6980 -0.0006 0.5714 -0.0009 -0.0416 0.1672 -0.0506 0.0033 -0.2617 -0.0265 170. (0.00098) RY ( 3) N 11 s( 0.62%)p99.99( 77.54%)d35.26( 21.84%) 0.0000 -0.0069 0.0775 0.0120 -0.0007 0.4044 0.0032 -0.5813 0.0033 -0.5234 -0.2339 -0.0404 0.3604 -0.1652 0.0696 171. (0.00045) RY ( 4) N 11 s( 3.17%)p 0.76( 2.39%)d29.83( 94.44%) 0.0000 0.0027 0.1769 0.0186 -0.0113 -0.1077 0.0089 -0.0808 0.0018 -0.0748 0.4544 0.8298 0.1838 -0.1191 -0.0377 172. (0.00032) RY ( 5) N 11 s( 58.37%)p 0.14( 8.08%)d 0.57( 33.54%) 0.0000 -0.0051 0.7639 -0.0116 -0.0027 -0.1710 0.0008 -0.0592 -0.0001 -0.2193 0.2089 -0.2430 -0.0586 0.4789 0.0021 173. (0.00025) RY ( 6) N 11 s( 18.70%)p 0.60( 11.19%)d 3.75( 70.10%) 0.0000 0.0012 0.4316 -0.0273 0.0062 -0.3209 0.0055 0.0937 0.0002 -0.0114 -0.5513 0.1135 -0.1129 -0.5117 -0.3311 174. (0.00015) RY ( 7) N 11 s( 1.30%)p 9.02( 11.69%)d67.11( 87.01%) 0.0000 0.0068 0.0856 -0.0748 0.0271 -0.3375 -0.0034 0.0043 -0.0083 0.0461 0.3565 -0.3706 0.2842 -0.5479 0.4741 175. (0.00005) RY ( 8) N 11 s( 1.89%)p 7.02( 13.27%)d44.90( 84.84%) 176. (0.00002) RY ( 9) N 11 s( 74.65%)p 0.03( 2.10%)d 0.31( 23.25%) 177. (0.00002) RY (10) N 11 s( 24.11%)p 0.11( 2.75%)d 3.03( 73.15%) 178. (0.00384) RY ( 1) C 12 s( 4.37%)p20.11( 87.93%)d 1.76( 7.69%) 0.0000 -0.0104 0.2083 -0.0152 0.0076 0.4069 0.0292 0.7581 -0.0181 -0.3712 -0.0585 -0.0150 -0.0597 0.1219 0.2342 179. (0.00194) RY ( 2) C 12 s( 25.81%)p 1.58( 40.87%)d 1.29( 33.33%) 0.0000 0.0052 0.5078 -0.0137 -0.0008 -0.6328 -0.0092 0.0839 -0.0243 -0.0217 0.2621 -0.0924 0.1374 -0.0853 0.4795 180. (0.00126) RY ( 3) C 12 s( 0.29%)p99.99( 92.48%)d24.54( 7.23%) 0.0000 -0.0014 0.0336 0.0426 0.0103 -0.0591 -0.0156 0.4696 -0.0082 0.8368 -0.0650 -0.1966 0.0347 0.0461 -0.1615 181. (0.00063) RY ( 4) C 12 s( 9.11%)p 2.39( 21.80%)d 7.59( 69.09%) 0.0000 0.0012 0.2549 -0.1614 0.0075 -0.3475 -0.0137 0.2447 0.0031 -0.1927 -0.2381 0.3688 -0.0935 -0.3318 -0.6159 182. (0.00043) RY ( 5) C 12 s( 25.56%)p 1.36( 34.80%)d 1.55( 39.63%) 0.0000 0.0025 0.5031 0.0506 -0.0028 0.4700 -0.0224 -0.2094 -0.0240 0.2867 0.3182 0.4277 -0.2080 -0.2556 0.0596 183. (0.00024) RY ( 6) C 12 s( 38.90%)p 0.27( 10.64%)d 1.30( 50.46%) 0.0000 0.0056 0.5883 -0.2071 -0.0040 0.1495 0.0093 -0.2896 0.0060 -0.0087 -0.4057 -0.3060 0.1494 0.4364 -0.1833 184. (0.00018) RY ( 7) C 12 s( 2.05%)p 1.13( 2.31%)d46.73( 95.64%) 0.0000 0.0012 -0.0269 0.1405 -0.0093 0.0189 0.0199 -0.0769 -0.0063 0.1279 -0.7662 0.1750 0.0213 -0.3561 0.4598 185. (0.00011) RY ( 8) C 12 s( 0.43%)p16.38( 7.00%)d99.99( 92.57%) 0.0000 -0.0048 0.0626 -0.0181 -0.0319 0.2418 0.0049 -0.0157 0.0157 -0.1000 0.1006 -0.5341 0.4051 -0.6680 -0.1414 186. (0.00001) RY ( 9) C 12 s( 1.15%)p 1.03( 1.18%)d85.16( 97.67%) 187. (0.00000) RY (10) C 12 s( 92.29%)p 0.02( 1.40%)d 0.07( 6.31%) 188. (0.00120) RY ( 1) H 13 s(100.00%) -0.0016 1.0000 189. (0.00383) RY ( 1) C 14 s( 1.18%)p79.39( 93.33%)d 4.68( 5.50%) 0.0000 -0.0299 0.0886 -0.0548 0.0057 -0.6411 0.0345 -0.0167 0.0309 0.7210 0.0066 0.0930 -0.1811 -0.0818 0.0824 190. (0.00334) RY ( 2) C 14 s( 5.20%)p14.49( 75.33%)d 3.74( 19.47%) 0.0000 0.0121 0.2250 0.0349 -0.0462 0.3899 -0.0153 0.6986 0.0190 0.3325 0.3073 0.0685 -0.1106 0.2886 -0.0053 191. (0.00169) RY ( 3) C 14 s( 18.18%)p 0.55( 9.95%)d 3.95( 71.88%) 0.0000 0.0042 0.4244 0.0403 0.0047 -0.0410 -0.0231 0.1789 0.0218 -0.2545 -0.2402 -0.3207 -0.6544 -0.3389 0.1229 192. (0.00090) RY ( 4) C 14 s( 4.18%)p16.85( 70.40%)d 6.08( 25.42%) 0.0000 0.0121 0.1996 -0.0425 -0.0165 0.5563 -0.0284 -0.4764 0.0014 0.4080 -0.4090 0.1052 -0.1327 0.1396 0.1969 193. (0.00051) RY ( 5) C 14 s( 7.67%)p 2.03( 15.55%)d10.00( 76.78%) 0.0000 0.0006 0.2763 -0.0205 -0.0069 -0.0865 -0.0311 0.3826 -0.0019 -0.0249 -0.5582 0.1717 0.5741 -0.2182 0.2225 194. (0.00024) RY ( 6) C 14 s( 56.98%)p 0.16( 9.02%)d 0.60( 34.00%) 0.0000 0.0008 0.7117 -0.2514 0.0002 -0.1667 -0.0070 -0.2204 -0.0072 -0.1173 0.1157 -0.0790 0.1887 0.3294 -0.4198 195. (0.00017) RY ( 7) C 14 s( 2.25%)p 5.51( 12.39%)d37.99( 85.37%) 0.0000 -0.0044 -0.0792 0.1272 -0.0095 -0.2822 -0.0305 0.0514 0.0022 -0.2014 -0.2176 -0.1242 -0.1025 0.7621 0.4467 196. (0.00009) RY ( 8) C 14 s( 18.65%)p 0.44( 8.26%)d 3.92( 73.09%) 197. (0.00001) RY ( 9) C 14 s( 82.25%)p 0.03( 2.44%)d 0.19( 15.31%) 198. (0.00000) RY (10) C 14 s( 3.47%)p 1.10( 3.81%)d26.68( 92.72%) 199. (0.00101) RY ( 1) H 15 s(100.00%) -0.0021 1.0000 200. (0.00319) RY ( 1) H 16 s(100.00%) -0.0079 1.0000 201. (0.00285) RY ( 1) O 17 s( 2.77%)p34.00( 94.07%)d 1.15( 3.17%) 0.0000 0.0011 0.1648 -0.0223 0.0007 -0.4589 0.0009 0.2855 -0.0025 -0.8053 0.0090 -0.0310 -0.0890 -0.0489 0.1425 202. (0.00202) RY ( 2) O 17 s( 17.20%)p 4.20( 72.24%)d 0.61( 10.56%) 0.0000 0.0142 0.4067 -0.0798 0.0077 0.7830 0.0032 0.1425 -0.0077 -0.2981 0.0324 -0.0273 -0.1612 0.2738 0.0530 203. (0.00048) RY ( 3) O 17 s( 76.08%)p 0.29( 21.77%)d 0.03( 2.15%) 0.0000 -0.0020 0.8721 0.0137 -0.0044 -0.3312 0.0029 -0.1565 -0.0075 0.2888 0.0335 -0.0613 0.0231 0.0748 -0.1026 204. (0.00032) RY ( 4) O 17 s( 0.10%)p99.99( 66.01%)d99.99( 33.89%) 0.0000 -0.0002 0.0312 0.0014 -0.0003 -0.0392 0.0078 0.7554 0.0028 0.2964 -0.3784 -0.1626 0.3022 0.1576 0.2305 205. (0.00009) RY ( 5) O 17 s( 0.01%)p 1.00( 1.08%)d91.97( 98.92%) 206. (0.00002) RY ( 6) O 17 s( 11.86%)p 0.45( 5.33%)d 6.98( 82.81%) 207. (0.00001) RY ( 7) O 17 s( 53.88%)p 0.01( 0.32%)d 0.85( 45.80%) 208. (0.00000) RY ( 8) O 17 s( 27.24%)p 0.18( 4.87%)d 2.49( 67.89%) 209. (0.00000) RY ( 9) O 17 s( 1.32%)p23.56( 31.12%)d51.14( 67.56%) 210. (0.00000) RY (10) O 17 s( 9.57%)p 0.38( 3.65%)d 9.06( 86.77%) 211. (0.00388) RY ( 1) C 18 s( 1.10%)p84.97( 93.69%)d 4.73( 5.21%) 0.0000 -0.0301 0.0858 -0.0524 0.0096 -0.6353 -0.0462 -0.5000 -0.0001 0.5301 -0.0699 0.0503 -0.0018 -0.0051 0.2114 212. (0.00336) RY ( 2) C 18 s( 4.60%)p16.51( 75.96%)d 4.23( 19.44%) 0.0000 0.0120 0.2114 0.0340 -0.0468 0.4463 -0.0044 -0.7237 0.0230 -0.1839 -0.2341 -0.1333 -0.1428 0.3177 -0.0230 213. (0.00170) RY ( 3) C 18 s( 18.69%)p 0.49( 9.22%)d 3.86( 72.09%) 0.0000 0.0045 0.4306 0.0379 0.0033 -0.0234 0.0029 0.0250 0.0322 -0.3000 0.3793 -0.1259 0.1521 -0.0281 0.7330 214. (0.00087) RY ( 4) C 18 s( 3.64%)p18.52( 67.48%)d 7.92( 28.87%) 0.0000 0.0118 0.1834 -0.0515 -0.0182 0.5170 0.0192 0.1100 0.0200 0.6279 0.2520 0.3985 -0.2088 0.0366 0.1465 215. (0.00050) RY ( 5) C 18 s( 6.54%)p 2.70( 17.65%)d11.58( 75.80%) 0.0000 0.0004 0.2556 -0.0105 -0.0078 -0.0624 0.0225 -0.2924 0.0179 -0.2937 0.2232 0.4825 -0.0885 -0.6142 -0.3005 216. (0.00025) RY ( 6) C 18 s( 62.13%)p 0.13( 8.36%)d 0.47( 29.51%) 0.0000 0.0019 0.7564 -0.2218 0.0004 -0.1484 0.0087 0.2377 0.0002 0.0705 -0.0797 -0.0854 0.1843 0.2692 -0.4184 217. (0.00016) RY ( 7) C 18 s( 1.08%)p12.12( 13.11%)d79.33( 85.81%) 0.0000 -0.0048 -0.0259 0.1006 -0.0114 -0.2970 0.0230 0.0602 0.0209 -0.1952 0.3891 0.0841 -0.7004 0.4446 -0.1069 218. (0.00010) RY ( 8) C 18 s( 18.22%)p 0.42( 7.68%)d 4.07( 74.11%) 219. (0.00001) RY ( 9) C 18 s( 80.46%)p 0.04( 3.48%)d 0.20( 16.06%) 220. (0.00000) RY (10) C 18 s( 3.53%)p 1.09( 3.85%)d26.25( 92.62%) 221. (0.00404) RY ( 1) C 19 s( 2.00%)p44.84( 89.62%)d 4.19( 8.38%) 0.0000 -0.0091 0.1408 -0.0094 0.0093 0.5404 -0.0120 -0.2754 -0.0269 -0.7262 0.0838 0.0398 -0.2583 0.0506 0.0768 222. (0.00227) RY ( 2) C 19 s( 22.75%)p 2.77( 62.90%)d 0.63( 14.35%) 0.0000 -0.0005 0.4755 -0.0373 -0.0029 -0.7111 0.0233 -0.1281 -0.0133 -0.3258 -0.1000 -0.1273 -0.2499 -0.2237 0.0693 223. (0.00123) RY ( 3) C 19 s( 0.16%)p99.99( 86.60%)d80.85( 13.24%) 0.0000 0.0017 0.0359 0.0185 0.0163 -0.0774 0.0193 -0.9027 0.0063 0.2106 0.1731 -0.0138 0.2685 0.1239 -0.1217 224. (0.00087) RY ( 4) C 19 s( 1.80%)p16.06( 28.83%)d38.64( 69.37%) 0.0000 0.0029 0.0352 0.1293 -0.0036 0.2448 0.0105 -0.1683 -0.0130 0.4470 -0.1226 -0.4136 -0.6776 -0.2124 0.0578 225. (0.00044) RY ( 5) C 19 s( 31.08%)p 0.38( 11.87%)d 1.84( 57.05%) 0.0000 0.0054 0.5571 -0.0220 0.0039 0.2659 0.0344 -0.0393 -0.0006 0.2127 -0.5994 0.2850 0.2324 -0.0101 0.2753 226. (0.00025) RY ( 6) C 19 s( 42.88%)p 0.24( 10.35%)d 1.09( 46.77%) 0.0000 0.0062 0.6238 -0.1992 -0.0035 0.1306 -0.0073 0.2188 -0.0005 0.1961 0.4724 -0.0455 -0.0699 0.3080 -0.3778 227. (0.00018) RY ( 7) C 19 s( 1.04%)p 2.70( 2.82%)d92.08( 96.13%) 0.0000 0.0023 0.0514 0.0883 -0.0077 0.0172 -0.0124 -0.0262 -0.0182 0.1634 0.4701 0.6317 -0.1494 -0.5135 0.2350 228. (0.00008) RY ( 8) C 19 s( 3.07%)p 1.85( 5.67%)d29.72( 91.26%) 229. (0.00003) RY ( 9) C 19 s( 13.94%)p 0.06( 0.85%)d 6.11( 85.21%) 230. (0.00001) RY (10) C 19 s( 81.21%)p 0.01( 0.92%)d 0.22( 17.86%) 231. (0.00158) RY ( 1) H 20 s(100.00%) -0.0027 1.0000 232. (0.00430) RY ( 1) H 21 s(100.00%) -0.0103 0.9999 233. (0.00103) RY ( 1) H 22 s(100.00%) -0.0022 1.0000 234. (0.00314) RY ( 1) H 23 s(100.00%) -0.0078 1.0000 235. (0.00426) RY ( 1) H 24 s(100.00%) -0.0100 1.0000 236. (0.00090) RY ( 1) H 25 s(100.00%) -0.0013 1.0000 237. (0.00085) RY ( 1) H 26 s(100.00%) -0.0013 1.0000 238. (0.00049) RY ( 1) H 27 s(100.00%) -0.0009 1.0000 239. (0.00198) RY ( 1) H 28 s(100.00%) -0.0051 1.0000 240. (0.00200) RY ( 1) H 29 s(100.00%) -0.0052 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 =============================================================================== 15. LP ( 1) O 2 -- -- 102.3 65.4 -- -- -- -- 16. LP ( 2) O 2 -- -- 165.2 276.4 -- -- -- -- 17. LP ( 1) N 11 -- -- 156.0 119.3 -- -- -- -- 18. LP ( 1) O 17 -- -- 55.5 197.1 -- -- -- -- 19. LP ( 2) O 17 -- -- 42.0 337.5 -- -- -- -- 20. BD ( 1) C 1- O 2 102.7 126.4 102.5 127.9 1.4 -- -- -- 22. BD ( 1) C 1- H 28 22.6 242.7 21.9 239.0 1.6 -- -- -- 23. BD ( 1) C 1- H 29 130.7 260.4 131.9 259.0 1.6 -- -- -- 24. BD ( 1) O 2- C 3 89.8 187.8 89.5 189.0 1.3 89.7 5.9 1.9 25. BD ( 1) C 3- C 4 78.4 241.8 77.8 245.9 4.1 101.3 59.4 2.3 26. BD ( 2) C 3- C 4 78.4 241.8 165.4 274.2 89.2 166.3 279.3 89.3 27. BD ( 1) C 3- C 8 103.0 124.4 103.0 120.9 3.3 76.8 305.8 1.5 30. BD ( 1) C 5- C 6 103.1 125.0 102.9 126.4 1.3 76.8 302.2 2.8 31. BD ( 2) C 5- C 6 103.1 125.0 165.8 272.8 89.0 13.7 95.6 88.9 33. BD ( 1) C 6- C 7 102.1 60.8 102.3 63.5 2.7 77.1 239.5 1.5 35. BD ( 1) C 7- C 8 88.5 3.3 88.0 4.7 1.4 91.1 181.9 1.5 36. BD ( 2) C 7- C 8 88.5 3.3 163.4 282.8 88.7 164.5 272.4 88.3 39. BD ( 1) N 11- C 12 53.9 127.4 53.3 125.4 1.7 -- -- -- 40. BD ( 1) N 11- C 19 89.2 244.1 90.1 245.4 1.5 -- -- -- 43. BD ( 1) C 12- H 24 16.6 281.5 18.0 283.4 1.5 -- -- -- 45. BD ( 1) C 14- H 16 156.8 99.9 157.9 103.6 1.7 -- -- -- 46. BD ( 1) C 14- O 17 88.6 244.7 -- -- -- 91.2 65.9 1.2 47. BD ( 1) O 17- C 18 127.1 307.4 127.3 305.9 1.2 -- -- -- 50. BD ( 1) C 18- H 23 161.5 101.0 160.0 104.1 1.8 -- -- -- 52. BD ( 1) C 19- H 21 25.8 277.1 24.5 280.0 1.7 -- -- -- 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 15. LP ( 1) O 2 54. BD*( 1) C 1- H 27 2.03 0.93 0.039 15. LP ( 1) O 2 55. BD*( 1) C 1- H 28 1.17 0.90 0.029 15. LP ( 1) O 2 56. BD*( 1) C 1- H 29 1.18 0.90 0.029 15. LP ( 1) O 2 58. BD*( 1) C 3- C 4 7.02 1.05 0.077 15. LP ( 1) O 2 60. BD*( 1) C 3- C 8 0.92 1.04 0.028 15. LP ( 1) O 2 86. RY ( 1) C 1 1.62 1.60 0.045 15. LP ( 1) O 2 106. RY ( 1) C 3 1.97 1.47 0.048 15. LP ( 1) O 2 107. RY ( 2) C 3 0.63 1.72 0.029 15. LP ( 1) O 2 109. RY ( 4) C 3 0.65 2.36 0.035 16. LP ( 2) O 2 55. BD*( 1) C 1- H 28 6.01 0.73 0.059 16. LP ( 2) O 2 56. BD*( 1) C 1- H 29 5.99 0.73 0.059 16. LP ( 2) O 2 59. BD*( 2) C 3- C 4 33.47 0.34 0.095 16. LP ( 2) O 2 88. RY ( 3) C 1 1.41 2.32 0.051 16. LP ( 2) O 2 108. RY ( 3) C 3 2.08 2.30 0.062 17. LP ( 1) N 11 63. BD*( 1) C 5- C 6 3.72 0.83 0.050 17. LP ( 1) N 11 64. BD*( 2) C 5- C 6 20.49 0.29 0.069 17. LP ( 1) N 11 66. BD*( 1) C 6- C 7 1.35 0.82 0.030 17. LP ( 1) N 11 74. BD*( 1) C 12- H 13 0.91 0.70 0.023 17. LP ( 1) N 11 75. BD*( 1) C 12- C 14 1.61 0.63 0.028 17. LP ( 1) N 11 76. BD*( 1) C 12- H 24 7.81 0.68 0.065 17. LP ( 1) N 11 81. BD*( 1) C 18- C 19 1.75 0.63 0.030 17. LP ( 1) N 11 84. BD*( 1) C 19- H 20 0.97 0.70 0.023 17. LP ( 1) N 11 85. BD*( 1) C 19- H 21 8.28 0.67 0.067 17. LP ( 1) N 11 137. RY ( 2) C 6 0.59 1.63 0.028 17. LP ( 1) N 11 138. RY ( 3) C 6 1.30 1.31 0.037 17. LP ( 1) N 11 139. RY ( 4) C 6 0.71 1.99 0.034 17. LP ( 1) N 11 179. RY ( 2) C 12 0.88 1.60 0.034 17. LP ( 1) N 11 181. RY ( 4) C 12 0.57 1.98 0.030 17. LP ( 1) N 11 222. RY ( 2) C 19 0.75 1.42 0.029 17. LP ( 1) N 11 224. RY ( 4) C 19 0.77 1.90 0.034 18. LP ( 1) O 17 75. BD*( 1) C 12- C 14 1.31 0.87 0.030 18. LP ( 1) O 17 77. BD*( 1) C 14- H 15 1.67 0.95 0.036 18. LP ( 1) O 17 78. BD*( 1) C 14- H 16 1.03 0.92 0.028 18. LP ( 1) O 17 81. BD*( 1) C 18- C 19 1.32 0.87 0.030 18. LP ( 1) O 17 82. BD*( 1) C 18- H 22 1.68 0.95 0.036 18. LP ( 1) O 17 83. BD*( 1) C 18- H 23 1.04 0.92 0.028 18. LP ( 1) O 17 190. RY ( 2) C 14 1.66 1.47 0.044 18. LP ( 1) O 17 212. RY ( 2) C 18 1.63 1.47 0.044 19. LP ( 2) O 17 74. BD*( 1) C 12- H 13 0.58 0.74 0.018 19. LP ( 2) O 17 75. BD*( 1) C 12- C 14 5.98 0.67 0.056 19. LP ( 2) O 17 78. BD*( 1) C 14- H 16 6.26 0.72 0.060 19. LP ( 2) O 17 81. BD*( 1) C 18- C 19 6.10 0.67 0.057 19. LP ( 2) O 17 83. BD*( 1) C 18- H 23 6.24 0.72 0.060 19. LP ( 2) O 17 84. BD*( 1) C 19- H 20 0.58 0.73 0.018 19. LP ( 2) O 17 191. RY ( 3) C 14 1.00 2.07 0.041 19. LP ( 2) O 17 213. RY ( 3) C 18 1.00 2.08 0.041 20. BD ( 1) C 1- O 2 60. BD*( 1) C 3- C 8 2.53 1.30 0.051 20. BD ( 1) C 1- O 2 106. RY ( 1) C 3 0.81 1.72 0.033 20. BD ( 1) C 1- O 2 107. RY ( 2) C 3 1.44 1.97 0.048 21. BD ( 1) C 1- H 27 57. BD*( 1) O 2- C 3 2.85 0.88 0.045 21. BD ( 1) C 1- H 27 96. RY ( 1) O 2 0.76 1.64 0.031 22. BD ( 1) C 1- H 28 97. RY ( 2) O 2 0.67 1.56 0.029 23. BD ( 1) C 1- H 29 97. RY ( 2) O 2 0.68 1.56 0.029 24. BD ( 1) O 2- C 3 54. BD*( 1) C 1- H 27 0.72 1.23 0.027 24. BD ( 1) O 2- C 3 61. BD*( 1) C 4- C 5 0.89 1.37 0.031 24. BD ( 1) O 2- C 3 68. BD*( 1) C 7- C 8 1.13 1.38 0.035 24. BD ( 1) O 2- C 3 87. RY ( 2) C 1 1.12 1.56 0.037 24. BD ( 1) O 2- C 3 156. RY ( 1) C 8 0.65 2.03 0.032 25. BD ( 1) C 3- C 4 60. BD*( 1) C 3- C 8 2.43 1.17 0.048 25. BD ( 1) C 3- C 4 61. BD*( 1) C 4- C 5 1.75 1.19 0.041 25. BD ( 1) C 3- C 4 62. BD*( 1) C 4- H 26 1.18 1.07 0.032 25. BD ( 1) C 3- C 4 65. BD*( 1) C 5- H 25 1.61 1.08 0.037 25. BD ( 1) C 3- C 4 71. BD*( 1) C 8- H 9 1.61 1.08 0.037 25. BD ( 1) C 3- C 4 126. RY ( 1) C 5 1.44 1.87 0.046 25. BD ( 1) C 3- C 4 127. RY ( 2) C 5 0.53 1.53 0.025 25. BD ( 1) C 3- C 4 156. RY ( 1) C 8 0.97 1.85 0.038 26. BD ( 2) C 3- C 4 64. BD*( 2) C 5- C 6 20.03 0.29 0.068 26. BD ( 2) C 3- C 4 69. BD*( 2) C 7- C 8 17.99 0.29 0.065 26. BD ( 2) C 3- C 4 97. RY ( 2) O 2 0.84 1.31 0.030 26. BD ( 2) C 3- C 4 128. RY ( 3) C 5 1.93 1.15 0.042 26. BD ( 2) C 3- C 4 158. RY ( 3) C 8 0.97 1.94 0.039 27. BD ( 1) C 3- C 8 53. BD*( 1) C 1- O 2 2.34 0.88 0.041 27. BD ( 1) C 3- C 8 58. BD*( 1) C 3- C 4 2.25 1.17 0.046 27. BD ( 1) C 3- C 8 62. BD*( 1) C 4- H 26 2.06 1.06 0.042 27. BD ( 1) C 3- C 8 68. BD*( 1) C 7- C 8 1.55 1.20 0.038 27. BD ( 1) C 3- C 8 70. BD*( 1) C 7- H 10 1.92 1.06 0.040 27. BD ( 1) C 3- C 8 71. BD*( 1) C 8- H 9 1.02 1.07 0.029 27. BD ( 1) C 3- C 8 96. RY ( 1) O 2 0.73 1.73 0.032 27. BD ( 1) C 3- C 8 117. RY ( 2) C 4 0.69 1.44 0.028 27. BD ( 1) C 3- C 8 146. RY ( 1) C 7 1.06 1.88 0.040 27. BD ( 1) C 3- C 8 147. RY ( 2) C 7 1.05 1.38 0.034 28. BD ( 1) C 4- C 5 57. BD*( 1) O 2- C 3 4.18 0.95 0.056 28. BD ( 1) C 4- C 5 58. BD*( 1) C 3- C 4 2.08 1.15 0.044 28. BD ( 1) C 4- C 5 62. BD*( 1) C 4- H 26 1.18 1.05 0.032 28. BD ( 1) C 4- C 5 63. BD*( 1) C 5- C 6 2.16 1.16 0.045 28. BD ( 1) C 4- C 5 65. BD*( 1) C 5- H 25 1.09 1.05 0.030 28. BD ( 1) C 4- C 5 67. BD*( 1) C 6- N 11 3.58 1.02 0.054 28. BD ( 1) C 4- C 5 107. RY ( 2) C 3 1.63 1.82 0.049 28. BD ( 1) C 4- C 5 136. RY ( 1) C 6 0.54 1.68 0.027 28. BD ( 1) C 4- C 5 137. RY ( 2) C 6 1.44 1.96 0.047 29. BD ( 1) C 4- H 26 57. BD*( 1) O 2- C 3 0.87 0.86 0.024 29. BD ( 1) C 4- H 26 58. BD*( 1) C 3- C 4 0.53 1.06 0.021 29. BD ( 1) C 4- H 26 60. BD*( 1) C 3- C 8 3.28 1.06 0.053 29. BD ( 1) C 4- H 26 61. BD*( 1) C 4- C 5 0.60 1.08 0.023 29. BD ( 1) C 4- H 26 63. BD*( 1) C 5- C 6 3.29 1.07 0.053 29. BD ( 1) C 4- H 26 126. RY ( 1) C 5 1.12 1.75 0.039 30. BD ( 1) C 5- C 6 61. BD*( 1) C 4- C 5 1.92 1.17 0.042 30. BD ( 1) C 5- C 6 62. BD*( 1) C 4- H 26 1.57 1.06 0.036 30. BD ( 1) C 5- C 6 65. BD*( 1) C 5- H 25 1.19 1.06 0.032 30. BD ( 1) C 5- C 6 66. BD*( 1) C 6- C 7 2.47 1.15 0.048 30. BD ( 1) C 5- C 6 67. BD*( 1) C 6- N 11 0.89 1.03 0.027 30. BD ( 1) C 5- C 6 70. BD*( 1) C 7- H 10 1.76 1.06 0.039 30. BD ( 1) C 5- C 6 72. BD*( 1) N 11- C 12 1.21 0.93 0.030 30. BD ( 1) C 5- C 6 116. RY ( 1) C 4 1.36 1.86 0.045 30. BD ( 1) C 5- C 6 117. RY ( 2) C 4 0.56 1.44 0.025 30. BD ( 1) C 5- C 6 146. RY ( 1) C 7 0.64 1.87 0.031 31. BD ( 2) C 5- C 6 59. BD*( 2) C 3- C 4 19.21 0.28 0.065 31. BD ( 2) C 5- C 6 69. BD*( 2) C 7- C 8 18.94 0.29 0.066 31. BD ( 2) C 5- C 6 72. BD*( 1) N 11- C 12 2.49 0.59 0.034 31. BD ( 2) C 5- C 6 118. RY ( 3) C 4 1.67 1.46 0.044 31. BD ( 2) C 5- C 6 148. RY ( 3) C 7 0.83 2.04 0.037 31. BD ( 2) C 5- C 6 149. RY ( 4) C 7 0.52 1.12 0.021 32. BD ( 1) C 5- H 25 58. BD*( 1) C 3- C 4 3.25 1.06 0.052 32. BD ( 1) C 5- H 25 61. BD*( 1) C 4- C 5 0.52 1.07 0.021 32. BD ( 1) C 5- H 25 63. BD*( 1) C 5- C 6 0.61 1.06 0.023 32. BD ( 1) C 5- H 25 66. BD*( 1) C 6- C 7 3.40 1.05 0.053 32. BD ( 1) C 5- H 25 67. BD*( 1) C 6- N 11 0.74 0.92 0.023 32. BD ( 1) C 5- H 25 116. RY ( 1) C 4 1.04 1.76 0.038 32. BD ( 1) C 5- H 25 137. RY ( 2) C 6 1.11 1.86 0.041 33. BD ( 1) C 6- C 7 63. BD*( 1) C 5- C 6 2.30 1.16 0.046 33. BD ( 1) C 6- C 7 65. BD*( 1) C 5- H 25 2.03 1.06 0.041 33. BD ( 1) C 6- C 7 67. BD*( 1) C 6- N 11 0.80 1.02 0.026 33. BD ( 1) C 6- C 7 68. BD*( 1) C 7- C 8 1.74 1.19 0.041 33. BD ( 1) C 6- C 7 70. BD*( 1) C 7- H 10 1.03 1.05 0.029 33. BD ( 1) C 6- C 7 71. BD*( 1) C 8- H 9 1.83 1.06 0.039 33. BD ( 1) C 6- C 7 73. BD*( 1) N 11- C 19 2.07 0.94 0.039 33. BD ( 1) C 6- C 7 127. RY ( 2) C 5 0.63 1.51 0.028 33. BD ( 1) C 6- C 7 156. RY ( 1) C 8 0.67 1.83 0.031 33. BD ( 1) C 6- C 7 157. RY ( 2) C 8 1.54 1.35 0.041 33. BD ( 1) C 6- C 7 168. RY ( 1) N 11 0.77 1.53 0.031 34. BD ( 1) C 6- N 11 61. BD*( 1) C 4- C 5 1.07 1.24 0.033 34. BD ( 1) C 6- N 11 63. BD*( 1) C 5- C 6 1.07 1.23 0.032 34. BD ( 1) C 6- N 11 66. BD*( 1) C 6- C 7 0.90 1.22 0.030 34. BD ( 1) C 6- N 11 68. BD*( 1) C 7- C 8 1.11 1.26 0.033 34. BD ( 1) C 6- N 11 72. BD*( 1) N 11- C 12 0.58 1.00 0.021 34. BD ( 1) C 6- N 11 75. BD*( 1) C 12- C 14 1.12 1.04 0.030 34. BD ( 1) C 6- N 11 81. BD*( 1) C 18- C 19 1.05 1.04 0.029 34. BD ( 1) C 6- N 11 146. RY ( 1) C 7 0.73 1.94 0.034 35. BD ( 1) C 7- C 8 57. BD*( 1) O 2- C 3 3.00 0.96 0.048 35. BD ( 1) C 7- C 8 60. BD*( 1) C 3- C 8 1.67 1.15 0.039 35. BD ( 1) C 7- C 8 66. BD*( 1) C 6- C 7 1.96 1.15 0.042 35. BD ( 1) C 7- C 8 67. BD*( 1) C 6- N 11 3.08 1.02 0.050 35. BD ( 1) C 7- C 8 70. BD*( 1) C 7- H 10 1.19 1.06 0.032 35. BD ( 1) C 7- C 8 71. BD*( 1) C 8- H 9 1.27 1.06 0.033 35. BD ( 1) C 7- C 8 106. RY ( 1) C 3 1.78 1.57 0.047 35. BD ( 1) C 7- C 8 136. RY ( 1) C 6 1.37 1.69 0.043 35. BD ( 1) C 7- C 8 137. RY ( 2) C 6 0.59 1.96 0.030 36. BD ( 2) C 7- C 8 59. BD*( 2) C 3- C 4 20.46 0.28 0.068 36. BD ( 2) C 7- C 8 64. BD*( 2) C 5- C 6 18.83 0.29 0.065 36. BD ( 2) C 7- C 8 110. RY ( 5) C 3 0.51 2.16 0.030 36. BD ( 2) C 7- C 8 111. RY ( 6) C 3 0.98 0.92 0.027 37. BD ( 1) C 7- H 10 60. BD*( 1) C 3- C 8 3.35 1.05 0.053 37. BD ( 1) C 7- H 10 63. BD*( 1) C 5- C 6 3.36 1.06 0.053 37. BD ( 1) C 7- H 10 67. BD*( 1) C 6- N 11 0.79 0.92 0.024 37. BD ( 1) C 7- H 10 68. BD*( 1) C 7- C 8 0.60 1.09 0.023 37. BD ( 1) C 7- H 10 137. RY ( 2) C 6 0.91 1.86 0.037 37. BD ( 1) C 7- H 10 156. RY ( 1) C 8 0.84 1.74 0.034 38. BD ( 1) C 8- H 9 57. BD*( 1) O 2- C 3 1.39 0.85 0.031 38. BD ( 1) C 8- H 9 58. BD*( 1) C 3- C 4 3.48 1.06 0.054 38. BD ( 1) C 8- H 9 66. BD*( 1) C 6- C 7 3.44 1.05 0.054 38. BD ( 1) C 8- H 9 68. BD*( 1) C 7- C 8 0.68 1.09 0.024 38. BD ( 1) C 8- H 9 106. RY ( 1) C 3 0.51 1.47 0.025 38. BD ( 1) C 8- H 9 146. RY ( 1) C 7 0.89 1.77 0.035 39. BD ( 1) N 11- C 12 63. BD*( 1) C 5- C 6 1.50 1.19 0.038 39. BD ( 1) N 11- C 12 64. BD*( 2) C 5- C 6 2.13 0.65 0.033 39. BD ( 1) N 11- C 12 67. BD*( 1) C 6- N 11 0.60 1.05 0.022 39. BD ( 1) N 11- C 12 77. BD*( 1) C 14- H 15 1.08 1.07 0.030 39. BD ( 1) N 11- C 12 84. BD*( 1) C 19- H 20 1.44 1.06 0.035 39. BD ( 1) N 11- C 12 136. RY ( 1) C 6 0.80 1.72 0.033 39. BD ( 1) N 11- C 12 138. RY ( 3) C 6 0.69 1.67 0.030 39. BD ( 1) N 11- C 12 221. RY ( 1) C 19 1.52 1.70 0.045 40. BD ( 1) N 11- C 19 66. BD*( 1) C 6- C 7 2.28 1.19 0.046 40. BD ( 1) N 11- C 19 67. BD*( 1) C 6- N 11 0.65 1.06 0.023 40. BD ( 1) N 11- C 19 74. BD*( 1) C 12- H 13 1.32 1.07 0.034 40. BD ( 1) N 11- C 19 82. BD*( 1) C 18- H 22 1.06 1.08 0.030 40. BD ( 1) N 11- C 19 136. RY ( 1) C 6 2.30 1.73 0.056 40. BD ( 1) N 11- C 19 178. RY ( 1) C 12 1.37 1.72 0.043 40. BD ( 1) N 11- C 19 211. RY ( 1) C 18 0.52 1.61 0.026 41. BD ( 1) C 12- H 13 73. BD*( 1) N 11- C 19 2.77 0.84 0.043 41. BD ( 1) C 12- H 13 79. BD*( 1) C 14- O 17 4.08 0.79 0.051 42. BD ( 1) C 12- C 14 67. BD*( 1) C 6- N 11 2.24 0.98 0.042 42. BD ( 1) C 12- C 14 74. BD*( 1) C 12- H 13 0.54 1.00 0.021 42. BD ( 1) C 12- C 14 168. RY ( 1) N 11 0.79 1.50 0.031 42. BD ( 1) C 12- C 14 201. RY ( 1) O 17 0.55 1.66 0.027 43. BD ( 1) C 12- H 24 78. BD*( 1) C 14- H 16 2.46 0.91 0.042 43. BD ( 1) C 12- H 24 168. RY ( 1) N 11 0.79 1.43 0.030 43. BD ( 1) C 12- H 24 189. RY ( 1) C 14 0.62 1.47 0.027 44. BD ( 1) C 14- H 15 72. BD*( 1) N 11- C 12 3.54 0.83 0.048 44. BD ( 1) C 14- H 15 80. BD*( 1) O 17- C 18 2.60 0.80 0.041 44. BD ( 1) C 14- H 15 180. RY ( 3) C 12 0.54 1.21 0.023 44. BD ( 1) C 14- H 15 202. RY ( 2) O 17 0.66 1.60 0.029 45. BD ( 1) C 14- H 16 76. BD*( 1) C 12- H 24 2.57 0.92 0.043 45. BD ( 1) C 14- H 16 178. RY ( 1) C 12 0.51 1.58 0.025 45. BD ( 1) C 14- H 16 201. RY ( 1) O 17 0.57 1.60 0.027 46. BD ( 1) C 14- O 17 74. BD*( 1) C 12- H 13 1.12 1.16 0.032 46. BD ( 1) C 14- O 17 82. BD*( 1) C 18- H 22 1.42 1.16 0.036 46. BD ( 1) C 14- O 17 211. RY ( 1) C 18 1.56 1.69 0.046 47. BD ( 1) O 17- C 18 77. BD*( 1) C 14- H 15 1.41 1.17 0.036 47. BD ( 1) O 17- C 18 84. BD*( 1) C 19- H 20 1.08 1.15 0.031 47. BD ( 1) O 17- C 18 189. RY ( 1) C 14 1.54 1.70 0.046 48. BD ( 1) C 18- C 19 67. BD*( 1) C 6- N 11 2.42 0.98 0.044 48. BD ( 1) C 18- C 19 84. BD*( 1) C 19- H 20 0.58 0.99 0.021 48. BD ( 1) C 18- C 19 168. RY ( 1) N 11 0.69 1.49 0.029 48. BD ( 1) C 18- C 19 201. RY ( 1) O 17 0.56 1.66 0.027 49. BD ( 1) C 18- H 22 73. BD*( 1) N 11- C 19 3.48 0.85 0.048 49. BD ( 1) C 18- H 22 79. BD*( 1) C 14- O 17 2.62 0.79 0.041 49. BD ( 1) C 18- H 22 202. RY ( 2) O 17 0.67 1.60 0.029 50. BD ( 1) C 18- H 23 85. BD*( 1) C 19- H 21 2.57 0.91 0.043 50. BD ( 1) C 18- H 23 201. RY ( 1) O 17 0.56 1.60 0.027 50. BD ( 1) C 18- H 23 221. RY ( 1) C 19 0.53 1.57 0.026 51. BD ( 1) C 19- H 20 72. BD*( 1) N 11- C 12 3.06 0.83 0.045 51. BD ( 1) C 19- H 20 80. BD*( 1) O 17- C 18 4.12 0.79 0.051 51. BD ( 1) C 19- H 20 170. RY ( 3) N 11 0.58 2.02 0.030 52. BD ( 1) C 19- H 21 83. BD*( 1) C 18- H 23 2.37 0.91 0.042 52. BD ( 1) C 19- H 21 168. RY ( 1) N 11 0.53 1.43 0.025 52. BD ( 1) C 19- H 21 211. RY ( 1) C 18 0.64 1.46 0.027 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C11H15NO2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.23739 2. CR ( 1) O 2 2.00000 -19.17119 3. CR ( 1) C 3 2.00000 -10.23720 4. CR ( 1) C 4 2.00000 -10.18369 5. CR ( 1) C 5 2.00000 -10.18330 6. CR ( 1) C 6 2.00000 -10.21398 7. CR ( 1) C 7 2.00000 -10.18320 8. CR ( 1) C 8 2.00000 -10.18090 9. CR ( 1) N 11 2.00000 -14.33845 10. CR ( 1) C 12 1.99999 -10.21327 11. CR ( 1) C 14 1.99999 -10.22986 12. CR ( 1) O 17 2.00000 -19.14648 13. CR ( 1) C 18 1.99999 -10.23006 14. CR ( 1) C 19 1.99999 -10.21261 15. LP ( 1) O 2 1.96379 -0.47016 58(v),54(v),106(v),86(v) 56(v),55(v),60(v),109(v) 107(v) 16. LP ( 2) O 2 1.84844 -0.29759 59(v),55(v),56(v),108(v) 88(v) 17. LP ( 1) N 11 1.82635 -0.24461 64(v),85(v),76(v),63(v) 81(v),75(v),66(v),138(v) 84(v),74(v),179(v),224(v) 222(v),139(v),137(v),181(v) 18. LP ( 1) O 17 1.96756 -0.48214 82(v),77(v),190(v),212(v) 81(v),75(v),83(v),78(v) 19. LP ( 2) O 17 1.91942 -0.27967 78(v),83(v),81(v),75(v) 191(v),213(v),74(r),84(r) 20. BD ( 1) C 1- O 2 1.99303 -0.72233 60(v),107(v),106(v) 21. BD ( 1) C 1- H 27 1.99102 -0.49502 57(v),96(v) 22. BD ( 1) C 1- H 28 1.99608 -0.49716 97(v) 23. BD ( 1) C 1- H 29 1.99605 -0.49716 97(v) 24. BD ( 1) O 2- C 3 1.99145 -0.77256 68(v),87(v),61(v),54(v) 156(v) 25. BD ( 1) C 3- C 4 1.98133 -0.59409 60(g),61(g),71(v),65(v) 126(v),62(g),156(v),127(v) 26. BD ( 2) C 3- C 4 1.68447 -0.24502 64(v),69(v),128(v),158(v) 97(v) 27. BD ( 1) C 3- C 8 1.97545 -0.58310 53(v),58(g),62(v),70(v) 68(g),146(v),147(v),71(g) 96(v),117(v) 28. BD ( 1) C 4- C 5 1.97343 -0.57161 57(v),67(v),63(g),58(g) 107(v),137(v),62(g),65(g) 136(v) 29. BD ( 1) C 4- H 26 1.97944 -0.48271 63(v),60(v),126(v),57(v) 61(g),58(g) 30. BD ( 1) C 5- C 6 1.97694 -0.58006 66(g),61(g),70(v),62(v) 116(v),72(v),65(g),67(g) 146(v),117(v) 31. BD ( 2) C 5- C 6 1.68544 -0.23864 59(v),69(v),72(v),118(v) 148(v),149(v) 32. BD ( 1) C 5- H 25 1.98004 -0.47807 66(v),58(v),137(v),116(v) 67(v),63(g),61(g) 33. BD ( 1) C 6- C 7 1.97525 -0.57301 63(g),73(v),65(v),71(v) 68(g),157(v),70(g),67(g) 168(v),156(v),127(v) 34. BD ( 1) C 6- N 11 1.98297 -0.64820 75(v),68(v),61(v),63(g) 81(v),66(g),146(v),72(g) 35. BD ( 1) C 7- C 8 1.97614 -0.57843 67(v),57(v),66(g),106(v) 60(g),136(v),71(g),70(g) 137(v) 36. BD ( 2) C 7- C 8 1.73434 -0.23994 59(v),64(v),111(v),110(v) 37. BD ( 1) C 7- H 10 1.98027 -0.47644 63(v),60(v),137(v),156(v) 67(v),68(g) 38. BD ( 1) C 8- H 9 1.97992 -0.47378 58(v),66(v),57(v),146(v) 68(g),106(v) 39. BD ( 1) N 11- C 12 1.97623 -0.60598 64(v),221(v),63(v),84(v) 77(v),136(v),138(v),67(g) 40. BD ( 1) N 11- C 19 1.98291 -0.61494 136(v),66(v),178(v),74(v) 82(v),67(g),211(v) 41. BD ( 1) C 12- H 13 1.97851 -0.48013 79(v),73(v) 42. BD ( 1) C 12- C 14 1.98948 -0.53611 67(v),168(v),201(v),74(g) 43. BD ( 1) C 12- H 24 1.98615 -0.46915 78(v),168(v),189(v) 44. BD ( 1) C 14- H 15 1.98194 -0.48135 72(v),80(v),202(v),180(v) 45. BD ( 1) C 14- H 16 1.98797 -0.47769 76(v),201(v),178(v) 46. BD ( 1) C 14- O 17 1.99011 -0.69921 211(v),82(v),74(v) 47. BD ( 1) O 17- C 18 1.99026 -0.69994 189(v),77(v),84(v) 48. BD ( 1) C 18- C 19 1.98863 -0.53490 67(v),168(v),84(g),201(v) 49. BD ( 1) C 18- H 22 1.98224 -0.48120 73(v),79(v),202(v) 50. BD ( 1) C 18- H 23 1.98811 -0.47733 85(v),201(v),221(v) 51. BD ( 1) C 19- H 20 1.97819 -0.47785 80(v),72(v),170(v) 52. BD ( 1) C 19- H 21 1.98578 -0.47171 83(v),211(v),168(v) ------ non-Lewis ---------------------------------- 53. BD*( 1) C 1- O 2 0.00737 0.30138 54. BD*( 1) C 1- H 27 0.00787 0.45986 55. BD*( 1) C 1- H 28 0.02097 0.43252 56. BD*( 1) C 1- H 29 0.02107 0.43239 57. BD*( 1) O 2- C 3 0.02864 0.38017 58. BD*( 1) C 3- C 4 0.02714 0.58197 59. BD*( 2) C 3- C 4 0.39104 0.04161 60. BD*( 1) C 3- C 8 0.02186 0.57382 61. BD*( 1) C 4- C 5 0.01196 0.59376 62. BD*( 1) C 4- H 26 0.01258 0.47974 63. BD*( 1) C 5- C 6 0.02443 0.58668 64. BD*( 2) C 5- C 6 0.38216 0.04544 65. BD*( 1) C 5- H 25 0.01247 0.48257 66. BD*( 1) C 6- C 7 0.02279 0.57182 67. BD*( 1) C 6- N 11 0.02869 0.44586 68. BD*( 1) C 7- C 8 0.01041 0.61213 69. BD*( 2) C 7- C 8 0.31733 0.04874 70. BD*( 1) C 7- H 10 0.01235 0.48065 71. BD*( 1) C 8- H 9 0.01175 0.48611 72. BD*( 1) N 11- C 12 0.02590 0.35161 73. BD*( 1) N 11- C 19 0.02221 0.36429 74. BD*( 1) C 12- H 13 0.01170 0.45940 75. BD*( 1) C 12- C 14 0.02689 0.38724 76. BD*( 1) C 12- H 24 0.03261 0.43757 77. BD*( 1) C 14- H 15 0.01335 0.46531 78. BD*( 1) C 14- H 16 0.03044 0.43878 79. BD*( 1) C 14- O 17 0.01995 0.31322 80. BD*( 1) O 17- C 18 0.01953 0.31375 81. BD*( 1) C 18- C 19 0.02732 0.38810 82. BD*( 1) C 18- H 22 0.01345 0.46518 83. BD*( 1) C 18- H 23 0.03025 0.43995 84. BD*( 1) C 19- H 20 0.01309 0.45167 85. BD*( 1) C 19- H 21 0.03501 0.43025 86. RY ( 1) C 1 0.00214 1.12943 87. RY ( 2) C 1 0.00158 0.78246 88. RY ( 3) C 1 0.00135 2.02370 89. RY ( 4) C 1 0.00031 1.74738 90. RY ( 5) C 1 0.00026 0.59549 91. RY ( 6) C 1 0.00003 2.05908 92. RY ( 7) C 1 0.00001 3.00297 93. RY ( 8) C 1 0.00000 2.89220 94. RY ( 9) C 1 0.00000 1.91815 95. RY (10) C 1 0.00000 1.33678 96. RY ( 1) O 2 0.00263 1.14387 97. RY ( 2) O 2 0.00231 1.06704 98. RY ( 3) O 2 0.00051 1.89291 99. RY ( 4) O 2 0.00021 1.97373 100. RY ( 5) O 2 0.00012 2.32615 101. RY ( 6) O 2 0.00005 2.65485 102. RY ( 7) O 2 0.00002 2.88481 103. RY ( 8) O 2 0.00001 1.88448 104. RY ( 9) O 2 0.00001 2.45714 105. RY (10) O 2 0.00000 2.19180 106. RY ( 1) C 3 0.00646 0.99621 107. RY ( 2) C 3 0.00417 1.25210 108. RY ( 3) C 3 0.00188 1.99884 109. RY ( 4) C 3 0.00147 1.88624 110. RY ( 5) C 3 0.00073 1.92454 111. RY ( 6) C 3 0.00055 0.68033 112. RY ( 7) C 3 0.00020 1.99539 113. RY ( 8) C 3 0.00010 2.83739 114. RY ( 9) C 3 0.00005 3.19081 115. RY (10) C 3 0.00000 2.37441 116. RY ( 1) C 4 0.00372 1.27704 117. RY ( 2) C 4 0.00234 0.86114 118. RY ( 3) C 4 0.00086 1.21975 119. RY ( 4) C 4 0.00054 1.40021 120. RY ( 5) C 4 0.00027 1.24399 121. RY ( 6) C 4 0.00007 2.26758 122. RY ( 7) C 4 0.00006 3.64779 123. RY ( 8) C 4 0.00002 2.70406 124. RY ( 9) C 4 0.00002 1.82666 125. RY (10) C 4 0.00000 2.35684 126. RY ( 1) C 5 0.00403 1.27142 127. RY ( 2) C 5 0.00217 0.93776 128. RY ( 3) C 5 0.00089 0.90707 129. RY ( 4) C 5 0.00067 1.76099 130. RY ( 5) C 5 0.00028 1.11876 131. RY ( 6) C 5 0.00007 2.64839 132. RY ( 7) C 5 0.00004 3.59306 133. RY ( 8) C 5 0.00003 2.08339 134. RY ( 9) C 5 0.00001 2.25167 135. RY (10) C 5 0.00000 2.32956 136. RY ( 1) C 6 0.00540 1.11254 137. RY ( 2) C 6 0.00427 1.38543 138. RY ( 3) C 6 0.00259 1.06428 139. RY ( 4) C 6 0.00116 1.74973 140. RY ( 5) C 6 0.00066 1.86513 141. RY ( 6) C 6 0.00052 1.31026 142. RY ( 7) C 6 0.00015 2.26954 143. RY ( 8) C 6 0.00007 3.87808 144. RY ( 9) C 6 0.00004 2.59690 145. RY (10) C 6 0.00001 2.34326 146. RY ( 1) C 7 0.00435 1.29441 147. RY ( 2) C 7 0.00242 0.80072 148. RY ( 3) C 7 0.00073 1.79866 149. RY ( 4) C 7 0.00043 0.87718 150. RY ( 5) C 7 0.00027 1.09064 151. RY ( 6) C 7 0.00009 2.46632 152. RY ( 7) C 7 0.00004 3.81848 153. RY ( 8) C 7 0.00002 2.00489 154. RY ( 9) C 7 0.00001 2.28014 155. RY (10) C 7 0.00000 2.34120 156. RY ( 1) C 8 0.00462 1.26031 157. RY ( 2) C 8 0.00291 0.77699 158. RY ( 3) C 8 0.00068 1.69186 159. RY ( 4) C 8 0.00054 0.92583 160. RY ( 5) C 8 0.00031 1.14187 161. RY ( 6) C 8 0.00010 2.34412 162. RY ( 7) C 8 0.00005 4.16913 163. RY ( 8) C 8 0.00003 1.80110 164. RY ( 9) C 8 0.00001 2.18947 165. RY (10) C 8 0.00000 2.38866 166. RY ( 1) H 9 0.00123 0.59317 167. RY ( 1) H 10 0.00103 0.62684 168. RY ( 1) N 11 0.00693 0.95906 169. RY ( 2) N 11 0.00178 1.52413 170. RY ( 3) N 11 0.00098 1.53855 171. RY ( 4) N 11 0.00045 2.07324 172. RY ( 5) N 11 0.00032 2.18874 173. RY ( 6) N 11 0.00025 2.02864 174. RY ( 7) N 11 0.00015 2.08926 175. RY ( 8) N 11 0.00005 2.05181 176. RY ( 9) N 11 0.00002 3.27516 177. RY (10) N 11 0.00002 2.51743 178. RY ( 1) C 12 0.00384 1.10490 179. RY ( 2) C 12 0.00194 1.35899 180. RY ( 3) C 12 0.00126 0.72858 181. RY ( 4) C 12 0.00063 1.73845 182. RY ( 5) C 12 0.00043 1.44125 183. RY ( 6) C 12 0.00024 1.91348 184. RY ( 7) C 12 0.00018 2.06421 185. RY ( 8) C 12 0.00011 2.12452 186. RY ( 9) C 12 0.00001 2.01575 187. RY (10) C 12 0.00000 4.02008 188. RY ( 1) H 13 0.00120 0.69813 189. RY ( 1) C 14 0.00383 1.00466 190. RY ( 2) C 14 0.00334 0.98829 191. RY ( 3) C 14 0.00169 1.79380 192. RY ( 4) C 14 0.00090 1.03640 193. RY ( 5) C 14 0.00051 1.80774 194. RY ( 6) C 14 0.00024 1.80875 195. RY ( 7) C 14 0.00017 2.02190 196. RY ( 8) C 14 0.00009 2.05753 197. RY ( 9) C 14 0.00001 3.85364 198. RY (10) C 14 0.00000 1.97733 199. RY ( 1) H 15 0.00101 0.62146 200. RY ( 1) H 16 0.00319 0.66806 201. RY ( 1) O 17 0.00285 1.12386 202. RY ( 2) O 17 0.00202 1.11701 203. RY ( 3) O 17 0.00048 1.85088 204. RY ( 4) O 17 0.00032 2.03795 205. RY ( 5) O 17 0.00009 2.02179 206. RY ( 6) O 17 0.00002 2.17016 207. RY ( 7) O 17 0.00001 3.14654 208. RY ( 8) O 17 0.00000 2.42176 209. RY ( 9) O 17 0.00000 1.92577 210. RY (10) O 17 0.00000 2.19414 211. RY ( 1) C 18 0.00388 0.99312 212. RY ( 2) C 18 0.00336 0.98759 213. RY ( 3) C 18 0.00170 1.80499 214. RY ( 4) C 18 0.00087 1.09009 215. RY ( 5) C 18 0.00050 1.78235 216. RY ( 6) C 18 0.00025 1.73641 217. RY ( 7) C 18 0.00016 1.99849 218. RY ( 8) C 18 0.00010 2.16492 219. RY ( 9) C 18 0.00001 3.80467 220. RY (10) C 18 0.00000 2.00335 221. RY ( 1) C 19 0.00404 1.09103 222. RY ( 2) C 19 0.00227 1.17112 223. RY ( 3) C 19 0.00123 0.80555 224. RY ( 4) C 19 0.00087 1.65242 225. RY ( 5) C 19 0.00044 1.73933 226. RY ( 6) C 19 0.00025 1.88755 227. RY ( 7) C 19 0.00018 2.03035 228. RY ( 8) C 19 0.00008 2.17891 229. RY ( 9) C 19 0.00003 2.27902 230. RY (10) C 19 0.00001 3.79603 231. RY ( 1) H 20 0.00158 0.67310 232. RY ( 1) H 21 0.00430 0.69159 233. RY ( 1) H 22 0.00103 0.62164 234. RY ( 1) H 23 0.00314 0.66893 235. RY ( 1) H 24 0.00426 0.66983 236. RY ( 1) H 25 0.00090 0.65258 237. RY ( 1) H 26 0.00085 0.64357 238. RY ( 1) H 27 0.00049 0.60571 239. RY ( 1) H 28 0.00198 0.66020 240. RY ( 1) H 29 0.00200 0.66122 ------------------------------- Total Lewis 102.14506 ( 98.2164%) Valence non-Lewis 1.69458 ( 1.6294%) Rydberg non-Lewis 0.16036 ( 0.1542%) ------------------------------- Total unit 1 104.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 11 1 17 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 D 3 4 S 3 8 S 4 5 S 4 26 D 5 6 S 5 25 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 2 initial TOPO matrices: NLS = 1; NBI = 1; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 2/2 0.07023596 2 3 0 193 0 1.527 1.118 2 84/164 0.06886334 85 425 0 289 0 0.068 0.042 3 94/386 0.06873206 41 1850 -15 0 0 0.040 0.015 QPNRT(94/386): D(0)=0.08793796; D(w)=0.06873206; dbmax=0.040; dbrms=0.015 Timing(sec): search=33.65; Gram matrix=7.04; minimize=0.42; other=0.47 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. O 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 6. C 0 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 8. C 0 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 11. N 0 0 0 0 0 1 0 0 0 0 1 1 0 0 0 0 0 12. C 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 14. C 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 1 15. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 17. O 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 2 18. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 19. C 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 20. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 25. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 26. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 27. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 24 25 26 27 28 29 ---- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 0 0 0 0 0 0 0 0 1 1 1 2. O 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 0 0 0 0 0 0 1 0 0 0 5. C 0 0 0 0 0 0 0 1 0 0 0 0 6. C 0 0 0 0 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 0 0 0 0 11. N 0 1 0 0 0 0 0 0 0 0 0 0 12. C 0 0 0 0 0 0 1 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 0 0 14. C 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 17. O 1 0 0 0 0 0 0 0 0 0 0 0 18. C 0 1 0 0 1 1 0 0 0 0 0 0 19. C 1 0 1 1 0 0 0 0 0 0 0 0 20. H 0 1 0 0 0 0 0 0 0 0 0 0 21. H 0 1 0 0 0 0 0 0 0 0 0 0 22. H 1 0 0 0 0 0 0 0 0 0 0 0 23. H 1 0 0 0 0 0 0 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 0 0 0 0 25. H 0 0 0 0 0 0 0 0 0 0 0 0 26. H 0 0 0 0 0 0 0 0 0 0 0 0 27. H 0 0 0 0 0 0 0 0 0 0 0 0 28. H 0 0 0 0 0 0 0 0 0 0 0 0 29. H 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 11.53 2 11.11 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8) 3 3.46 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), N 11- C 12, ( C 12- H 24), ( N 11), H 24 4 2.87 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- N 11, C 3, ( N 11) 5 2.62 O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( O 2), C 6 6 2.38 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 18- C 19, ( C 18- H 22), ( C 19- H 21), ( N 11), H 21, H 22 7 1.68 C 1- O 2, ( C 1- H 29), ( O 2), H 29 8 1.68 C 1- O 2, ( C 1- H 28), ( O 2), H 28 9 1.66 ( C 6- C 7), ( C 7- C 8), C 6, C 7 10 1.66 ( C 12- C 14), C 14- O 17, C 12, ( O 17) 11 1.64 O 17- C 18, ( C 18- C 19), ( O 17), C 19 12 1.56 O 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), C 8 13 1.52 ( C 4- C 5), ( C 5- C 6), ( C 5- C 6), C 6- N 11, C 5, C 5, C 6, ( N 11) 14 1.39 C 1- O 2, ( C 1- H 27), ( O 2- C 3), C 3 15 1.37 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( N 11- C 12), N 11- C 19, ( C 19- H 20), C 12 16 1.34 N 11- C 12, ( N 11- C 19), ( C 12- H 13), C 19 17 1.29 C 12- C 14, ( C 12- H 24), ( C 14- H 16), H 16 18 1.28 ( C 14- O 17), O 17- C 18, ( C 18- H 22), C 14 19 1.27 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 6- N 11), ( C 7- C 8), N 11- C 19, ( C 18- C 19), C 18 20 1.26 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 6- N 11), ( C 7- C 8), N 11- C 12, ( C 12- C 14), C 14 21 1.24 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 12- C 14), C 14- O 17, C 12, ( O 17) 22 1.22 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 17- C 18, ( C 18- C 19), ( O 17), C 19 23 1.22 ( C 3- C 8), ( C 7- C 8), C 3, C 8 24 1.20 C 1- O 2, ( C 1- H 29), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), H 29 25 1.20 C 1- O 2, ( C 1- H 28), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( O 2), H 28 26 1.15 C 18- C 19, ( C 18- H 23), ( C 19- H 21), H 23 27 1.11 ( N 11- C 12), N 11- C 19, ( C 19- H 20), C 12 28 1.11 ( C 14- H 15), C 14- O 17, ( O 17- C 18), C 18 29 1.11 N 11- C 12, ( N 11- C 19), ( C 12- H 13), H 13 30 1.10 ( C 14- H 15), C 14- O 17, ( O 17- C 18), H 15 31 1.09 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 8- H 9), C 4 32 1.09 ( C 6- C 7), C 7- C 8, ( C 8- H 9), H 9 33 1.09 O 2- C 3, ( C 3- C 4), ( C 3- C 4), ( C 4- C 5), ( O 2), C 3, C 4, C 4 34 1.05 O 17- C 18, ( C 18- H 23), ( O 17), H 23 35 1.04 ( C 5- C 6), ( C 5- C 6), ( C 6- C 7), C 6- N 11, C 5, C 6, C 7, ( N 11) 36 0.99 ( O 2- C 3), C 3- C 4, ( C 4- C 5), O 2 37 0.96 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( N 11- C 12), N 11- C 19, ( C 19- H 20), H 20 38 0.95 C 1- O 2, ( C 1- H 27), ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 3 39 0.93 O 2- C 3, ( C 3- C 4), ( C 3- C 4), ( C 3- C 8), ( O 2), C 3, C 4, C 8 40 0.92 ( C 14- H 16), C 14- O 17, H 16, ( O 17) 41 0.90 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- N 11, ( C 7- C 8), C 7, ( N 11) 42 0.87 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 12- C 14, ( C 12- H 24), ( C 14- H 16), H 16 43 0.86 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- O 17), O 17- C 18, ( C 18- H 22), C 14 44 0.84 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), C 5 45 0.84 ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 4- H 26), ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 7- C 8), N 11- C 19, ( C 19- H 21), ( N 11), H 21, H 26 46 0.83 C 3- C 4, ( C 3- C 8), ( C 4- H 26), C 8 47 0.78 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), N 11- C 12, ( N 11- C 19), ( C 12- H 13), C 19 48 0.74 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 1 49 0.73 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 18- C 19, ( C 18- H 23), ( C 19- H 21), H 23 50 0.70 ( N 11- C 12), N 11- C 19, ( C 19- H 20), H 20 51 0.69 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- H 15), C 14- O 17, ( O 17- C 18), C 18 52 0.68 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 25), C 6- C 7, ( C 7- C 8), C 3 53 0.68 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- H 15), C 14- O 17, ( O 17- C 18), H 15 54 0.64 ( C 3- C 8), C 7- C 8, ( C 7- H 10), H 10 55 0.63 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), O 17- C 18, ( C 18- H 23), ( O 17), H 23 56 0.59 C 12- C 14, ( C 12- H 24), ( C 14- H 16), H 24 57 0.57 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 5- H 21, ( C 5- H 25), C 6- C 7, ( C 7- C 8), N 11- C 19, ( C 19- H 21), ( N 11), H 25 58 0.55 O 2- C 3, ( C 3- C 4), ( C 3- C 4), ( C 3- C 8), ( O 2), C 3, C 4, C 4 59 0.54 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), N 11- C 12, ( N 11- C 19), ( C 12- H 13), H 13 60 0.54 C 5- C 6, ( C 5- H 25), ( C 6- C 7), C 7 61 0.54 O 2- C 3, ( C 3- C 4), ( C 3- C 4), ( C 4- C 5), ( O 2), C 4, C 4, C 5 62 0.54 ( C 5- C 6), ( C 5- C 6), ( C 6- C 7), C 6- N 11, C 5, C 5, C 6, ( N 11) 63 0.50 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 14- H 16), C 14- O 17, H 16, ( O 17) 64 0.50 C 5- C 6, ( C 5- H 25), ( C 6- C 7), H 25 65 0.49 C 18- C 19, ( C 18- H 23), ( C 19- H 21), H 21 66 0.45 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( N 11- C 12), C 12- C 14, ( C 14- H 15), N 11 67 0.42 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 6- N 11), ( C 7- C 8), N 11- C 19, N 11- C 19, ( C 18- C 19), ( C 19- H 21), C 6, ( N 11), H 21 68 0.42 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), N 11- C 19, ( C 12- H 13), C 12- C 14, ( C 14- O 17), ( C 19- H 21), ( N 11), O 17, H 21 69 0.41 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- C 8), ( C 7- H 10), H 10 70 0.41 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- N 11), ( C 7- C 8), ( C 7- C 8), C 8 71 0.36 O 2- C 3, ( C 3- C 4), ( O 2), C 4 72 0.36 ( C 3- C 8), C 7- C 8, ( C 7- H 10), C 3 73 0.34 ( N 11- C 19), C 18- C 19, ( C 18- H 22), N 11 74 0.33 ( C 6- N 11), N 11- C 12, ( C 12- C 14), C 6 75 0.29 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), N 11- C 19, ( C 12- H 13), C 12- C 14, ( C 14- O 17), ( C 19- H 21), ( N 11), H 13, H 21 76 0.29 N 11- C 12, ( C 12- H 24), ( N 11), H 24 77 0.29 ( C 4- C 5), C 5- C 6, ( C 6- N 11), C 4 78 0.28 ( C 14- O 17), O 17- C 18, ( C 18- H 22), H 22 79 0.27 C 3- C 4, ( C 3- C 8), ( C 4- H 26), H 26 80 0.25 ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), O 2 81 0.23 ( C 1- O 2), O 2- C 3, ( C 3- C 8), C 8 82 0.19 ( C 3- C 4), ( C 3- C 4), C 3- C 8, C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 25), C 6- C 7, ( C 7- C 8), H 25 83 0.19 ( N 11- C 12), C 12- C 14, ( C 14- H 15), N 11 84 0.17 ( C 3- C 4), C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 12- C 14, ( C 12- H 24), ( C 14- H 16), H 24 85 0.16 ( O 2- C 3), ( C 3- C 4), C 3- C 8, C 3- C 8, C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- C 8), ( C 7- C 8), C 7 86 0.15 ( O 17- C 18), C 18- C 19, ( C 19- H 20), H 20 87 0.13 ( C 12- H 13), C 12- C 14, ( C 14- O 17), O 17 others 0.45 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0074 1.0713 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.6495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.4218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 1.0713 1.8784 1.0487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6495 --- 0.6445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4218 --- 0.4042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0487 0.1004 1.4408 0.0000 0.0000 0.0000 1.3817 0.0000 c 0.0000 0.6445 --- 1.3993 0.0000 0.0000 0.0000 1.3521 0.0000 i 0.0000 0.4042 --- 0.0415 0.0000 0.0000 0.0000 0.0296 0.0000 4. C t 0.0000 0.0000 1.4408 0.0702 1.4672 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3993 --- 1.4397 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0415 --- 0.0275 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4672 0.0654 1.4361 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4397 --- 1.4071 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0275 --- 0.0289 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4361 0.0823 1.3921 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4071 --- 1.3645 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0289 --- 0.0276 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.3921 0.0440 1.5439 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3645 --- 1.5220 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 --- 0.0219 0.0000 8. C t 0.0000 0.0000 1.3817 0.0000 0.0000 0.0000 1.5439 0.0526 0.9774 c 0.0000 0.0000 1.3521 0.0000 0.0000 0.0000 1.5220 --- 0.7345 i 0.0000 0.0000 0.0296 0.0000 0.0000 0.0000 0.0219 --- 0.2429 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9774 0.0118 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7345 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2429 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9774 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7443 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2332 0.0000 0.0000 11. N t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0285 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7684 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2600 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0057 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0057 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.9751 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7425 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2327 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.9797 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7451 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2345 0.0000 0.0000 0.0000 0.0000 0.0000 27. H t 0.9766 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. H t 0.9712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H t 0.9712 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 1.0285 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.9774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. N t 0.0000 0.8544 1.0431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.7793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.2639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 1.0431 0.0538 0.9538 0.9994 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7793 --- 0.7228 0.9650 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2639 --- 0.2310 0.0343 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.9538 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7228 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2310 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.9994 0.0000 0.0340 0.9578 0.9564 1.0463 0.0000 c 0.0000 0.0000 0.9650 0.0000 --- 0.7331 0.7479 0.6540 0.0000 i 0.0000 0.0000 0.0343 0.0000 --- 0.2247 0.2085 0.3923 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.9578 0.0178 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7331 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2247 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.9564 0.0000 0.0359 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7479 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2085 0.0000 --- 0.0000 0.0000 17. O t 0.0000 0.0000 0.0000 0.0000 1.0463 0.0000 0.0000 1.9168 1.0325 c 0.0000 0.0000 0.0000 0.0000 0.6540 0.0000 0.0000 --- 0.6462 i 0.0000 0.0000 0.0000 0.0000 0.3923 0.0000 0.0000 --- 0.3863 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0325 0.0312 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6462 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3863 --- 19. C t 0.0000 1.0432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0077 c 0.0000 0.7899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9757 i 0.0000 0.2533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0320 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9480 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7257 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2222 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9586 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7487 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2100 24. H t 0.0000 0.0000 0.9332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9766 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7515 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2251 2. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9797 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7451 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2345 0.0000 5. C t 0.0000 0.0000 0.0057 0.0000 0.0000 0.0000 0.9751 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7425 0.0000 0.0000 i 0.0000 0.0000 0.0057 0.0000 0.0000 0.0000 0.2327 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. N t 1.0432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9332 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7175 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2157 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C t 1.0077 0.0000 0.0000 0.9480 0.9586 0.0000 0.0000 0.0000 0.0000 c 0.9757 0.0000 0.0000 0.7257 0.7487 0.0000 0.0000 0.0000 0.0000 i 0.0320 0.0000 0.0000 0.2222 0.2100 0.0000 0.0000 0.0000 0.0000 19. C t 0.0498 0.9571 0.9257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.7205 0.7145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.2366 0.2113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9571 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7205 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2366 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.9257 0.0000 0.0492 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7145 0.0000 --- 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2113 0.0000 --- 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0005 0.0266 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0003 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0002 --- 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0357 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0452 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0126 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 28. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 28 29 ---- ------ ------ 1. C t 0.9712 0.9712 c 0.7620 0.7620 i 0.2092 0.2092 2. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. N t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. O t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 20. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 21. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 22. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 23. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 24. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 25. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 26. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 27. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 28. H t 0.0288 0.0000 c --- 0.0000 i --- 0.0000 29. H t 0.0000 0.0288 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9903 2.9251 1.0652 7.9954 2. O 2.1200 1.2940 0.8260 7.9967 3. C 3.8711 3.3959 0.4752 7.9430 4. C 3.8876 3.5842 0.3034 7.9156 5. C 3.8841 3.5893 0.2948 7.8989 6. C 3.8567 3.5401 0.3166 7.8779 7. C 3.9135 3.6308 0.2827 7.9148 8. C 3.9029 3.6085 0.2944 7.9110 9. H 0.9774 0.7345 0.2429 1.9782 10. H 0.9774 0.7443 0.2332 1.9759 11. N 3.1148 2.3376 0.7771 7.9384 12. C 3.9295 3.1847 0.7449 7.9668 13. H 0.9538 0.7228 0.2310 1.9465 14. C 3.9599 3.1001 0.8599 7.9879 15. H 0.9578 0.7331 0.2247 1.9512 16. H 0.9564 0.7479 0.2085 1.9846 17. O 2.0788 1.3002 0.7786 7.9912 18. C 3.9468 3.0963 0.8505 7.9559 19. C 3.9337 3.2006 0.7331 7.9670 20. H 0.9571 0.7205 0.2366 1.9503 21. H 0.9319 0.7148 0.2172 1.9623 22. H 0.9485 0.7260 0.2224 1.9502 23. H 0.9586 0.7487 0.2100 1.9887 24. H 0.9332 0.7175 0.2157 1.9568 25. H 0.9751 0.7425 0.2327 1.9755 26. H 0.9797 0.7451 0.2345 1.9815 27. H 0.9766 0.7515 0.2251 1.9533 28. H 0.9712 0.7620 0.2092 2.0000 29. H 0.9712 0.7620 0.2092 2.0000 $NRTSTR STR ! Wgt=11.53%; rhoNL=1.85494; D(0)=0.08794 LONE 2 2 11 1 17 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 D 3 4 S 3 8 S 4 5 S 4 26 D 5 6 S 5 25 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=11.11%; rhoNL=2.01663; D(0)=0.09169 LONE 2 2 11 1 17 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 S 3 4 D 3 8 D 4 5 S 4 26 S 5 6 S 5 25 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=3.46%; rhoNL=3.22322; D(0)=0.11591 LONE 2 2 17 2 24 1 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 S 3 4 D 3 8 D 4 5 S 4 26 S 5 6 S 5 25 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 11 12 S 11 19 S 12 13 S 12 14 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=2.87%; rhoNL=2.43328; D(0)=0.10071 LONE 2 2 3 1 17 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 S 3 4 S 3 8 D 4 5 S 4 26 S 5 6 S 5 25 S 6 7 D 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=2.62%; rhoNL=2.37831; D(0)=0.09957 LONE 2 1 6 1 11 1 17 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 D 2 3 S 3 4 S 3 8 D 4 5 S 4 26 S 5 6 S 5 25 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=2.38%; rhoNL=4.99145; D(0)=0.14423 LONE 2 2 17 2 21 1 22 1 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 S 3 4 D 3 8 D 4 5 S 4 26 S 5 6 S 5 25 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 D 18 19 S 18 23 S 19 20 END END STR ! Wgt=1.68%; rhoNL=3.09053; D(0)=0.11350 LONE 2 1 11 1 17 2 29 1 END BOND D 1 2 S 1 27 S 1 28 S 2 3 D 3 4 S 3 8 S 4 5 S 4 26 D 5 6 S 5 25 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.68%; rhoNL=3.09079; D(0)=0.11350 LONE 2 1 11 1 17 2 28 1 END BOND D 1 2 S 1 27 S 1 29 S 2 3 D 3 4 S 3 8 S 4 5 S 4 26 D 5 6 S 5 25 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.66%; rhoNL=3.74226; D(0)=0.12489 LONE 2 2 6 1 7 1 11 1 17 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 D 3 4 S 3 8 S 4 5 S 4 26 D 5 6 S 5 25 S 6 11 S 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.66%; rhoNL=2.90380; D(0)=0.11002 LONE 2 2 11 1 12 1 17 1 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 D 3 4 S 3 8 S 4 5 S 4 26 D 5 6 S 5 25 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 24 S 14 15 S 14 16 D 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.64%; rhoNL=2.89731; D(0)=0.10989 LONE 2 2 11 1 17 1 19 1 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 D 3 4 S 3 8 S 4 5 S 4 26 D 5 6 S 5 25 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 D 17 18 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.56%; rhoNL=2.48175; D(0)=0.10171 LONE 2 1 8 1 11 1 17 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 D 2 3 S 3 4 S 3 8 D 4 5 S 4 26 S 5 6 S 5 25 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.52%; rhoNL=4.28834; D(0)=0.13369 LONE 2 2 5 2 6 1 17 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 D 3 4 S 3 8 S 4 26 S 5 25 S 6 7 D 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.39%; rhoNL=3.77682; D(0)=0.12546 LONE 2 2 3 1 11 1 17 2 END BOND D 1 2 S 1 28 S 1 29 D 3 4 S 3 8 S 4 5 S 4 26 D 5 6 S 5 25 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.37%; rhoNL=3.87119; D(0)=0.12702 LONE 2 2 11 1 12 1 17 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 S 3 4 D 3 8 D 4 5 S 4 26 S 5 6 S 5 25 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 D 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 21 END END STR ! Wgt=1.34%; rhoNL=3.72047; D(0)=0.12452 LONE 2 2 11 1 17 2 19 1 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 D 3 4 S 3 8 S 4 5 S 4 26 D 5 6 S 5 25 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 11 12 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.29%; rhoNL=3.69789; D(0)=0.12415 LONE 2 2 11 1 16 1 17 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 D 3 4 S 3 8 S 4 5 S 4 26 D 5 6 S 5 25 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 D 12 14 S 14 15 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.28%; rhoNL=3.76691; D(0)=0.12530 LONE 2 2 11 1 14 1 17 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 D 3 4 S 3 8 S 4 5 S 4 26 D 5 6 S 5 25 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 D 17 18 S 18 19 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.27%; rhoNL=3.76183; D(0)=0.12521 LONE 2 2 11 1 17 2 18 1 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 S 3 4 D 3 8 D 4 5 S 4 26 S 5 6 S 5 25 D 6 7 S 7 8 S 7 10 S 8 9 S 11 12 D 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.26%; rhoNL=3.75783; D(0)=0.12515 LONE 2 2 11 1 14 1 17 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 S 3 4 D 3 8 D 4 5 S 4 26 S 5 6 S 5 25 D 6 7 S 7 8 S 7 10 S 8 9 D 11 12 S 11 19 S 12 13 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.24%; rhoNL=3.06549; D(0)=0.11304 LONE 2 2 11 1 12 1 17 1 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 S 3 4 D 3 8 D 4 5 S 4 26 S 5 6 S 5 25 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 24 S 14 15 S 14 16 D 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.22%; rhoNL=3.05900; D(0)=0.11292 LONE 2 2 11 1 17 1 19 1 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 S 3 4 D 3 8 D 4 5 S 4 26 S 5 6 S 5 25 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 D 17 18 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.22%; rhoNL=3.74933; D(0)=0.12501 LONE 2 2 3 1 8 1 11 1 17 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 D 3 4 S 4 5 S 4 26 D 5 6 S 5 25 S 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.20%; rhoNL=3.25222; D(0)=0.11643 LONE 2 1 11 1 17 2 29 1 END BOND D 1 2 S 1 27 S 1 28 S 2 3 S 3 4 D 3 8 D 4 5 S 4 26 S 5 6 S 5 25 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.20%; rhoNL=3.25247; D(0)=0.11643 LONE 2 1 11 1 17 2 28 1 END BOND D 1 2 S 1 27 S 1 29 S 2 3 S 3 4 D 3 8 D 4 5 S 4 26 S 5 6 S 5 25 D 6 7 S 6 11 S 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.15%; rhoNL=3.70080; D(0)=0.12419 LONE 2 2 11 1 17 2 23 1 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 D 3 4 S 3 8 S 4 5 S 4 26 D 5 6 S 5 25 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 D 18 19 S 18 22 S 19 20 END END STR ! Wgt=1.11%; rhoNL=3.70952; D(0)=0.12434 LONE 2 2 11 1 12 1 17 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 D 3 4 S 3 8 S 4 5 S 4 26 D 5 6 S 5 25 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 21 END END STR ! Wgt=1.11%; rhoNL=3.76722; D(0)=0.12530 LONE 2 2 11 1 17 2 18 1 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 D 3 4 S 3 8 S 4 5 S 4 26 D 5 6 S 5 25 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 16 D 14 17 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.11%; rhoNL=3.74640; D(0)=0.12496 LONE 2 2 11 1 13 1 17 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 D 3 4 S 3 8 S 4 5 S 4 26 D 5 6 S 5 25 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 D 11 12 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.10%; rhoNL=3.66635; D(0)=0.12361 LONE 2 2 11 1 15 1 17 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 D 3 4 S 3 8 S 4 5 S 4 26 D 5 6 S 5 25 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 16 D 14 17 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.09%; rhoNL=3.72112; D(0)=0.12453 LONE 2 2 4 1 11 1 17 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 T 3 8 D 4 5 S 4 26 S 5 6 S 5 25 D 6 7 S 6 11 S 7 8 S 7 10 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.09%; rhoNL=3.79245; D(0)=0.12572 LONE 2 2 9 1 11 1 17 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 D 3 4 S 3 8 S 4 5 S 4 26 D 5 6 S 5 25 S 6 11 T 7 8 S 7 10 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.09%; rhoNL=4.23438; D(0)=0.13284 LONE 2 1 3 1 4 2 11 1 17 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 D 2 3 S 3 8 S 4 26 D 5 6 S 5 25 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END STR ! Wgt=1.05%; rhoNL=3.06327; D(0)=0.11299 LONE 2 2 11 1 17 1 23 1 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 D 3 4 S 3 8 S 4 5 S 4 26 D 5 6 S 5 25 S 6 7 S 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 D 17 18 S 18 19 S 18 22 S 19 20 S 19 21 END END STR ! Wgt=1.04%; rhoNL=4.28083; D(0)=0.13357 LONE 2 2 5 1 6 1 7 1 17 2 END BOND S 1 2 S 1 27 S 1 28 S 1 29 S 2 3 D 3 4 S 3 8 S 4 5 S 4 26 S 5 25 D 6 11 D 7 8 S 7 10 S 8 9 S 11 12 S 11 19 S 12 13 S 12 14 S 12 24 S 14 15 S 14 16 S 14 17 S 17 18 S 18 19 S 18 22 S 18 23 S 19 20 S 19 21 END END $END NBO analysis completed in 44.80 CPU seconds (45 wall seconds) Maximum scratch memory used by NBO was 57318614 words (437.31 MB) Maximum scratch memory used by G16NBO was 96679 words (0.74 MB) Opening RunExU unformatted file "/scratch/webmo-13362/546970/Gau-14246.EUF" Read unf file /scratch/webmo-13362/546970/Gau-14246.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C11H15O2N 4-morpholinoanisole NAtoms= 29 NBasis= 240 NBsUse= 240 ICharg= 0 Multip= 1 NE= 104 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 29 LenBuf= 4000 NRI=1 N= 29 Recovered energy= -633.365962648 dipole= 0.410521492114 -0.372465918675 0.066130325394 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\SP\RB3LYP\6-31G(d)\C11H15N1O2\BESSELMAN\20-Nov-20 20\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C11H15O2N 4-morpholinoanisole\\0,1\C\O,1,1.416226763\C,2,1.3695167 74,1,117.8908894\C,3,1.394851289,2,125.1707903,1,-0.36304636,0\C,4,1.4 01066935,3,120.1255064,2,179.6062703,0\C,5,1.399712143,4,121.4893923,3 ,1.03592784,0\C,6,1.410325591,5,117.492447,4,-0.27618057,0\C,7,1.38528 1875,6,121.3763576,5,-0.73435146,0\H,8,1.085780967,7,120.9231699,6,179 .754337,0\H,7,1.086161279,6,119.4217422,5,177.7556002,0\N,6,1.42101527 8,5,123.1885819,4,177.7019772,0\C,11,1.469533889,6,116.1337461,5,123.2 258837,0\H,12,1.093103415,11,109.698017,6,46.6775712,0\C,12,1.52649381 7,11,109.7976101,6,167.0554122,0\H,14,1.094329275,12,110.538219,11,174 .9745344,0\H,14,1.102686514,12,109.4813022,11,-65.14706505,0\O,14,1.42 0995798,12,111.332857,11,56.83143194,0\C,17,1.420412844,14,110.5855737 ,12,-58.4535216,0\C,11,1.459687616,6,117.3674247,5,-11.20494169,0\H,19 ,1.095417001,11,109.0366827,6,-48.18143477,0\H,19,1.106557008,11,112.1 449835,6,71.35518218,0\H,18,1.094327488,19,110.4306208,11,-175.4669757 ,0\H,18,1.102450162,19,109.3336159,11,64.86258934,0\H,12,1.105618388,1 1,110.9114909,6,-72.15725145,0\H,5,1.084548232,4,118.1440839,3,-178.55 65764,0\H,4,1.084319948,3,121.0685261,8,179.9551355,0\H,1,1.091842574, 2,106.0406769,3,179.9707635,0\H,1,1.098752805,2,111.6777167,3,-61.1726 5108,0\H,1,1.098786423,2,111.6752669,3,61.1140004,0\\Version=ES64L-G16 RevC.01\State=1-A\HF=-633.3659626\RMSD=9.270e-09\Dipole=-0.1148871,-0. 0413639,-0.5447219\Quadrupole=-4.7772447,-2.4730139,7.2502586,-2.18036 06,-0.5208891,1.0192286\PG=C01 [X(C11H15N1O2)]\\@ The archive entry for this job was punched. WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 13 minutes 47.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Fri Nov 20 08:09:56 2020.