Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556373/Gau-22562.inp" -scrdir="/scratch/webmo-13362/556373/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 22563. 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 25-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Wat er) 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=1,70=2201,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; -------------------------- C8H17O(+1) tertiary cation -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 3 A7 2 D6 0 H 9 B9 4 A8 3 D7 0 H 9 B10 4 A9 3 D8 0 H 9 B11 4 A10 3 D9 0 H 3 B12 2 A11 1 D10 0 H 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 3 D12 0 H 2 B15 1 A14 3 D13 0 C 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 H 17 B18 1 A17 2 D16 0 H 17 B19 1 A18 2 D17 0 C 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 H 21 B22 1 A21 2 D20 0 H 21 B23 1 A22 2 D21 0 O 1 B24 2 A23 3 D22 0 H 25 B25 1 A24 2 D23 0 Variables: B1 1.54308 B2 1.52956 B3 1.46054 B4 1.46775 B5 1.08951 B6 1.10217 B7 1.09911 B8 1.46686 B9 1.09621 B10 1.10585 B11 1.09047 B12 1.09899 B13 1.11462 B14 1.09497 B15 1.09542 B16 1.53497 B17 1.09615 B18 1.09575 B19 1.09492 B20 1.53593 B21 1.09654 B22 1.0945 B23 1.09534 B24 1.44155 B25 0.97128 A1 112.32007 A2 119.9284 A3 121.76501 A4 113.47357 A5 108.18024 A6 109.59895 A7 119.07679 A8 111.07857 A9 105.46562 A10 113.96424 A11 113.68995 A12 108.4381 A13 107.59265 A14 109.45598 A15 109.51805 A16 110.28108 A17 111.25321 A18 110.42067 A19 112.52963 A20 110.00051 A21 111.75179 A22 111.10928 A23 104.26703 A24 107.89272 D1 167.7916 D2 -13.65518 D3 178.94927 D4 -59.11365 D5 54.37136 D6 167.00609 D7 137.5627 D8 -109.29324 D9 9.81771 D10 -61.95879 D11 50.71038 D12 120.80103 D13 -122.68251 D14 -171.95243 D15 177.75719 D16 -62.56006 D17 58.09604 D18 64.74196 D19 178.77459 D20 -61.75268 D21 59.63757 D22 -54.62139 D23 172.60894 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.543085 3 6 0 1.414965 0.000000 2.123983 4 6 0 1.619213 0.267672 3.545188 5 6 0 0.554167 0.825160 4.387320 6 1 0 0.846831 0.953439 5.428916 7 1 0 0.254212 1.797438 3.963679 8 1 0 -0.345332 0.198668 4.307027 9 6 0 2.928571 -0.015209 4.142893 10 1 0 3.233757 0.788959 4.822484 11 1 0 2.771405 -0.894630 4.794670 12 1 0 3.705172 -0.254025 3.415587 13 1 0 2.003116 -0.888239 1.854020 14 1 0 1.995380 0.818380 1.638447 15 1 0 -0.534467 0.896539 1.874038 16 1 0 -0.557734 -0.869343 1.907951 17 6 0 -1.432515 0.202540 -0.512839 18 1 0 -1.441597 0.244462 -1.608154 19 1 0 -2.085768 -0.620448 -0.201986 20 1 0 -1.846495 1.140839 -0.129341 21 6 0 0.605358 -1.283076 -0.588509 22 1 0 0.564820 -1.248799 -1.683766 23 1 0 1.653771 -1.406521 -0.299521 24 1 0 0.047887 -2.167815 -0.262573 25 8 0 0.808884 1.139110 -0.355258 26 1 0 0.942489 1.121891 -1.317154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543085 0.000000 3 C 2.552142 1.529565 0.000000 4 C 3.906643 2.588806 1.460544 0.000000 5 C 4.498507 3.012916 2.558233 1.467754 0.000000 6 H 5.576674 4.089725 3.486316 2.148320 1.089508 7 H 4.359605 3.025670 2.821809 2.092497 1.102166 8 H 4.325414 2.792508 2.811369 2.108221 1.099107 9 C 5.073492 3.916090 2.523337 1.466864 2.530564 10 H 5.859692 4.672697 3.348487 2.123670 2.714936 11 H 5.609805 4.365072 3.126158 2.059053 2.835446 12 H 5.045697 4.159218 2.641556 2.154110 3.469544 13 H 2.870337 2.213170 1.098986 2.084121 3.384198 14 H 2.708467 2.158792 1.114618 2.020011 3.103779 15 H 2.145100 1.094974 2.160217 2.797598 2.739855 16 H 2.169586 1.095423 2.166557 2.951685 3.202333 17 C 1.534968 2.513950 3.886129 5.077881 5.324108 18 H 2.173504 3.473941 4.706225 5.993833 6.345549 19 H 2.185448 2.789383 4.248555 5.343871 5.488239 20 H 2.174348 2.740085 4.125058 5.125985 5.124750 21 C 1.535931 2.560553 3.107951 4.529920 5.404272 22 H 2.171080 3.505865 4.096486 5.545574 6.415568 23 H 2.191568 2.847535 2.812241 4.193555 5.306223 24 H 2.184183 2.821721 3.501995 4.785363 5.552992 25 O 1.441552 2.357026 2.794914 4.077931 4.759779 26 H 1.970233 3.213704 3.650110 4.982973 5.725371 6 7 8 9 10 6 H 0.000000 7 H 1.791773 0.000000 8 H 1.802655 1.741667 0.000000 9 C 2.631687 3.235738 3.284984 0.000000 10 H 2.468244 3.260715 3.663879 1.096206 0.000000 11 H 2.742556 3.778100 3.338734 1.105846 1.746143 12 H 3.698862 4.051916 4.172071 1.090467 1.813673 13 H 4.184334 3.836949 3.565644 2.618699 3.624810 14 H 3.962961 3.065440 3.603373 2.799637 3.416509 15 H 3.814233 2.408367 2.538155 4.239294 4.785856 16 H 4.206249 3.463667 2.634640 4.228337 5.061607 17 C 6.408098 5.042614 4.940961 6.382972 7.112219 18 H 7.433700 6.027671 6.016084 7.227748 7.969223 19 H 6.540972 5.354852 4.902170 6.662423 7.451783 20 H 6.179267 4.647247 4.777294 6.510736 7.103052 21 C 6.424150 5.507747 5.202466 5.421344 6.362441 22 H 7.451149 6.424147 6.230020 6.407732 7.321678 23 H 6.247844 5.513527 5.271938 4.826584 5.792359 24 H 6.540151 5.798879 5.161018 5.686843 6.689550 25 O 5.787277 4.403893 4.894236 5.104791 5.728144 26 H 6.748851 5.368173 5.843136 5.920273 6.561700 11 12 13 14 15 11 H 0.000000 12 H 1.784423 0.000000 13 H 3.039363 2.395352 0.000000 14 H 3.674012 2.689176 1.720197 0.000000 15 H 4.761005 4.655610 3.102444 2.541995 0.000000 16 H 4.406467 4.563326 2.561488 3.072366 1.766362 17 C 6.859036 6.483580 4.312237 4.093624 2.642973 18 H 7.748746 7.209417 5.013552 4.762626 3.657014 19 H 6.973800 6.837842 4.584523 4.702466 3.002942 20 H 7.050817 6.732991 4.782299 4.241351 2.407204 21 C 5.815606 5.167260 2.841756 3.362679 3.480526 22 H 6.853072 6.070814 3.835966 4.166153 4.297543 23 H 5.240412 4.397558 2.242409 2.970286 3.849263 24 H 5.883388 5.528759 3.152809 4.040292 3.780808 25 O 5.874466 4.954653 3.227576 2.342115 2.614038 26 H 6.690717 5.650168 3.901525 3.152186 3.523618 16 17 18 19 20 16 H 0.000000 17 C 2.788261 0.000000 18 H 3.792726 1.096155 0.000000 19 H 2.616997 1.095754 1.772099 0.000000 20 H 3.138837 1.094922 1.776041 1.778949 0.000000 21 C 2.785008 2.523035 2.750103 2.798327 3.478186 22 H 3.782135 2.732545 2.502250 3.100987 3.733771 23 H 3.170528 3.487082 3.744271 3.822509 4.332420 24 H 2.600765 2.805852 3.138189 2.636380 3.814921 25 O 3.320188 2.434310 2.726684 3.390951 2.664973 26 H 4.076394 2.670725 2.557034 3.667381 3.031450 21 22 23 24 25 21 C 0.000000 22 H 1.096543 0.000000 23 H 1.094496 1.768283 0.000000 24 H 1.095341 1.769633 1.777581 0.000000 25 O 2.441887 2.743467 2.682756 3.394622 0.000000 26 H 2.535438 2.428417 2.816801 3.568559 0.971283 26 26 H 0.000000 Stoichiometry C8H17O(1+) Framework group C1[X(C8H17O)] Deg. of freedom 72 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 1.713414 -0.000835 0.007243 2 6 0 0.314831 0.546978 -0.346278 3 6 0 -0.800458 -0.441080 -0.000676 4 6 0 -2.193177 -0.001337 -0.012866 5 6 0 -2.554112 1.420653 -0.057274 6 1 0 -3.629348 1.594975 -0.079811 7 1 0 -2.116563 1.914240 0.825728 8 1 0 -2.061141 1.899538 -0.914995 9 6 0 -3.259028 -1.007997 0.034966 10 1 0 -4.060891 -0.701084 0.716500 11 1 0 -3.719937 -0.997442 -0.970194 12 1 0 -2.905488 -2.017673 0.246345 13 1 0 -0.735435 -1.390373 -0.550571 14 1 0 -0.661870 -0.774392 1.053871 15 1 0 0.171582 1.475948 0.215382 16 1 0 0.279909 0.797822 -1.412022 17 6 0 2.759480 1.107610 -0.175026 18 1 0 3.752932 0.743276 0.111102 19 1 0 2.809864 1.438533 -1.218400 20 1 0 2.515411 1.970324 0.453472 21 6 0 2.088922 -1.236445 -0.824229 22 1 0 3.095971 -1.577281 -0.555734 23 1 0 1.399780 -2.068370 -0.648427 24 1 0 2.090303 -1.005832 -1.895017 25 8 0 1.615355 -0.351814 1.401973 26 1 0 2.432841 -0.812987 1.651826 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9721503 0.7627873 0.7027196 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 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 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 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 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 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 **** 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 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 **** 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 **** There are 169 symmetry adapted cartesian basis functions of A symmetry. There are 169 symmetry adapted basis functions of A symmetry. 169 basis functions, 320 primitive gaussians, 169 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 484.4261980336 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 26. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 169 RedAO= T EigKep= 2.35D-03 NBF= 169 NBsUse= 169 1.00D-06 EigRej= -1.00D+00 NBFU= 169 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. Inv3: Mode=1 IEnd= 9135075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1743. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1714 1001. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1743. Iteration 1 A^-1*A deviation from orthogonality is 7.48D-15 for 1333 1302. Error on total polarization charges = 0.00744 SCF Done: E(RB3LYP) = -390.112231335 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15284 -10.34148 -10.25546 -10.23762 -10.23195 Alpha occ. eigenvalues -- -10.23165 -10.20684 -10.18081 -10.17783 -1.02566 Alpha occ. eigenvalues -- -0.89779 -0.81199 -0.76398 -0.75874 -0.69692 Alpha occ. eigenvalues -- -0.68270 -0.58531 -0.57964 -0.51757 -0.51382 Alpha occ. eigenvalues -- -0.49644 -0.48689 -0.45745 -0.45115 -0.43746 Alpha occ. eigenvalues -- -0.43532 -0.42142 -0.41755 -0.41107 -0.39626 Alpha occ. eigenvalues -- -0.38305 -0.37468 -0.35969 -0.35357 -0.32929 Alpha occ. eigenvalues -- -0.27751 Alpha virt. eigenvalues -- -0.14317 0.05826 0.07575 0.09666 0.10062 Alpha virt. eigenvalues -- 0.11080 0.11848 0.12214 0.13526 0.13720 Alpha virt. eigenvalues -- 0.14364 0.14830 0.16071 0.16518 0.17170 Alpha virt. eigenvalues -- 0.17369 0.18866 0.21463 0.21950 0.22377 Alpha virt. eigenvalues -- 0.22738 0.24355 0.25357 0.26104 0.28312 Alpha virt. eigenvalues -- 0.30674 0.46571 0.47126 0.49500 0.50117 Alpha virt. eigenvalues -- 0.53102 0.53294 0.54092 0.56619 0.58041 Alpha virt. eigenvalues -- 0.58483 0.59666 0.62698 0.64352 0.66645 Alpha virt. eigenvalues -- 0.67489 0.69150 0.70680 0.70825 0.73025 Alpha virt. eigenvalues -- 0.75407 0.78447 0.79342 0.80235 0.81784 Alpha virt. eigenvalues -- 0.83248 0.84725 0.86089 0.87412 0.87504 Alpha virt. eigenvalues -- 0.89154 0.89911 0.90372 0.90591 0.91616 Alpha virt. eigenvalues -- 0.92290 0.92511 0.94806 0.96403 0.98956 Alpha virt. eigenvalues -- 1.00368 1.01980 1.03933 1.06242 1.07111 Alpha virt. eigenvalues -- 1.11078 1.21715 1.28053 1.32414 1.33008 Alpha virt. eigenvalues -- 1.35779 1.38125 1.39533 1.43859 1.53945 Alpha virt. eigenvalues -- 1.58299 1.63451 1.64520 1.70516 1.73024 Alpha virt. eigenvalues -- 1.76123 1.79209 1.80421 1.82895 1.85774 Alpha virt. eigenvalues -- 1.86940 1.88063 1.89127 1.91699 1.94189 Alpha virt. eigenvalues -- 1.99363 2.01920 2.04505 2.06524 2.08472 Alpha virt. eigenvalues -- 2.10196 2.14994 2.17408 2.21268 2.21852 Alpha virt. eigenvalues -- 2.23147 2.24363 2.25151 2.28256 2.29128 Alpha virt. eigenvalues -- 2.32763 2.35139 2.36764 2.42999 2.45649 Alpha virt. eigenvalues -- 2.48482 2.57102 2.60120 2.64878 2.69598 Alpha virt. eigenvalues -- 2.72585 2.80308 2.87595 2.92454 3.78652 Alpha virt. eigenvalues -- 4.03747 4.18396 4.21600 4.27248 4.29761 Alpha virt. eigenvalues -- 4.34437 4.48365 4.65366 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15284 -10.34148 -10.25546 -10.23762 -10.23195 1 1 C 1S 0.00000 -0.00004 0.99346 0.00005 0.00001 2 2S 0.00013 -0.00014 0.05023 0.00003 -0.00009 3 2PX -0.00007 0.00004 -0.00020 0.00011 0.00001 4 2PY -0.00003 0.00004 -0.00014 0.00006 0.00002 5 2PZ 0.00031 0.00001 0.00050 0.00000 0.00003 6 3S -0.00154 0.00078 -0.02691 -0.00090 0.00048 7 3PX 0.00064 -0.00067 0.00126 -0.00018 -0.00028 8 3PY -0.00011 -0.00038 0.00006 -0.00065 -0.00006 9 3PZ -0.00087 0.00021 -0.00044 -0.00052 -0.00030 10 4XX 0.00004 -0.00002 -0.00829 -0.00003 0.00001 11 4YY 0.00006 -0.00006 -0.00823 -0.00001 -0.00003 12 4ZZ 0.00032 -0.00003 -0.00819 -0.00006 -0.00004 13 4XY 0.00001 -0.00001 0.00004 -0.00002 -0.00003 14 4XZ -0.00003 -0.00001 -0.00001 0.00001 0.00001 15 4YZ -0.00006 -0.00000 -0.00002 0.00000 0.00000 16 2 C 1S 0.00001 0.00000 0.00193 0.00336 -0.00017 17 2S 0.00008 0.00004 -0.00040 -0.00021 -0.00014 18 2PX 0.00003 0.00003 0.00006 0.00008 0.00011 19 2PY -0.00003 0.00001 -0.00001 0.00014 -0.00004 20 2PZ 0.00008 -0.00001 -0.00004 -0.00008 0.00001 21 3S 0.00087 -0.00101 0.00745 0.00541 0.00106 22 3PX 0.00003 0.00020 0.00272 -0.00226 -0.00085 23 3PY -0.00019 0.00034 -0.00131 -0.00171 0.00005 24 3PZ -0.00027 -0.00010 0.00146 0.00122 -0.00002 25 4XX 0.00001 -0.00001 -0.00026 -0.00025 -0.00012 26 4YY 0.00001 0.00003 -0.00019 -0.00032 -0.00006 27 4ZZ -0.00006 -0.00001 -0.00015 -0.00015 -0.00009 28 4XY 0.00004 -0.00000 0.00006 -0.00009 0.00004 29 4XZ -0.00003 -0.00002 -0.00004 0.00003 -0.00003 30 4YZ 0.00003 -0.00001 0.00002 0.00006 0.00001 31 3 C 1S -0.00001 0.00157 -0.00007 0.99303 0.00053 32 2S -0.00004 -0.00017 -0.00004 0.05091 -0.00014 33 2PX 0.00009 0.00032 -0.00018 -0.00042 0.00004 34 2PY 0.00003 -0.00018 0.00005 0.00004 -0.00008 35 2PZ 0.00001 0.00008 0.00001 0.00018 -0.00002 36 3S 0.00044 0.00419 -0.00166 -0.02328 0.00051 37 3PX -0.00055 -0.00201 0.00114 0.00139 -0.00098 38 3PY -0.00035 0.00137 -0.00125 -0.00183 -0.00050 39 3PZ 0.00026 -0.00057 -0.00005 -0.00047 0.00027 40 4XX 0.00003 -0.00041 -0.00007 -0.00901 0.00006 41 4YY -0.00001 -0.00015 -0.00005 -0.00904 -0.00006 42 4ZZ -0.00001 -0.00009 -0.00003 -0.00894 -0.00010 43 4XY -0.00004 0.00011 -0.00001 -0.00002 -0.00000 44 4XZ 0.00001 -0.00002 0.00004 -0.00000 0.00001 45 4YZ 0.00003 -0.00000 -0.00003 0.00007 0.00001 46 4 C 1S -0.00001 0.99299 -0.00002 -0.00185 -0.00163 47 2S -0.00002 0.04869 -0.00017 -0.00039 -0.00023 48 2PX -0.00004 -0.00004 -0.00004 -0.00029 0.00011 49 2PY -0.00002 -0.00001 -0.00002 0.00004 -0.00030 50 2PZ -0.00004 0.00004 0.00004 0.00003 0.00001 51 3S -0.00003 -0.01636 0.00136 0.00596 0.00421 52 3PX -0.00006 -0.00049 0.00174 0.00473 -0.00099 53 3PY 0.00052 0.00018 -0.00001 -0.00030 0.00379 54 3PZ 0.00008 -0.00002 -0.00015 -0.00003 -0.00013 55 4XX -0.00005 -0.00886 0.00005 -0.00042 -0.00017 56 4YY -0.00003 -0.00881 -0.00007 -0.00016 -0.00044 57 4ZZ -0.00003 -0.00917 -0.00008 -0.00014 -0.00010 58 4XY 0.00000 -0.00001 -0.00003 0.00012 0.00012 59 4XZ -0.00000 0.00002 0.00000 0.00001 -0.00001 60 4YZ 0.00000 -0.00001 -0.00001 0.00000 0.00002 61 5 C 1S 0.00001 0.00142 -0.00005 -0.00060 0.99280 62 2S 0.00004 -0.00011 -0.00007 -0.00019 0.05057 63 2PX -0.00001 -0.00001 -0.00008 -0.00009 0.00031 64 2PY 0.00002 0.00032 0.00002 0.00006 -0.00032 65 2PZ 0.00001 -0.00000 -0.00001 -0.00000 0.00005 66 3S -0.00050 0.00333 0.00013 0.00024 -0.01865 67 3PX -0.00007 0.00011 0.00004 -0.00051 -0.00113 68 3PY 0.00015 -0.00183 -0.00019 -0.00015 0.00171 69 3PZ -0.00007 0.00000 0.00017 0.00001 -0.00018 70 4XX 0.00001 -0.00014 -0.00003 -0.00001 -0.00920 71 4YY 0.00001 -0.00048 0.00001 0.00004 -0.00926 72 4ZZ 0.00001 -0.00004 -0.00004 -0.00010 -0.00925 73 4XY 0.00001 0.00008 0.00004 0.00009 -0.00001 74 4XZ -0.00001 0.00000 -0.00000 0.00001 -0.00000 75 4YZ 0.00001 0.00001 -0.00001 -0.00001 -0.00000 76 6 H 1S 0.00002 -0.00008 0.00001 -0.00004 -0.00004 77 2S 0.00000 -0.00026 0.00009 -0.00009 0.00235 78 7 H 1S 0.00001 -0.00015 -0.00003 -0.00003 0.00006 79 2S 0.00008 0.00047 -0.00008 0.00006 0.00287 80 8 H 1S 0.00001 -0.00013 -0.00006 0.00003 0.00006 81 2S 0.00002 0.00034 0.00028 -0.00013 0.00275 82 9 C 1S 0.00000 0.00143 -0.00003 -0.00065 -0.01213 83 2S 0.00000 -0.00010 -0.00006 -0.00029 -0.00084 84 2PX 0.00002 -0.00026 0.00000 -0.00002 0.00001 85 2PY 0.00000 -0.00015 -0.00000 -0.00000 -0.00011 86 2PZ -0.00001 -0.00005 0.00001 0.00002 0.00001 87 3S 0.00013 0.00332 0.00065 0.00166 0.00114 88 3PX 0.00005 0.00166 -0.00000 0.00004 0.00047 89 3PY 0.00003 0.00080 0.00048 0.00083 0.00017 90 3PZ 0.00002 0.00029 -0.00001 -0.00012 -0.00008 91 4XX 0.00001 -0.00029 -0.00004 -0.00004 0.00015 92 4YY 0.00000 -0.00029 0.00002 0.00004 0.00006 93 4ZZ 0.00001 -0.00005 -0.00001 -0.00011 0.00002 94 4XY 0.00001 -0.00021 0.00002 0.00002 0.00002 95 4XZ -0.00001 0.00001 -0.00000 0.00000 -0.00000 96 4YZ -0.00000 0.00001 0.00001 -0.00000 0.00000 97 10 H 1S -0.00001 -0.00010 -0.00003 -0.00005 -0.00006 98 2S -0.00001 0.00021 -0.00007 -0.00015 0.00000 99 11 H 1S -0.00001 -0.00013 -0.00002 -0.00003 -0.00007 100 2S 0.00004 0.00065 -0.00005 -0.00025 -0.00010 101 12 H 1S 0.00000 -0.00010 -0.00000 -0.00000 -0.00002 102 2S -0.00001 -0.00037 0.00019 0.00010 -0.00002 103 13 H 1S -0.00006 -0.00006 -0.00003 0.00007 -0.00001 104 2S -0.00001 0.00019 -0.00062 0.00280 -0.00000 105 14 H 1S 0.00012 -0.00013 -0.00002 0.00026 0.00002 106 2S -0.00075 0.00085 -0.00011 0.00320 -0.00027 107 15 H 1S 0.00006 0.00005 -0.00026 -0.00024 -0.00009 108 2S 0.00004 -0.00016 -0.00031 -0.00004 -0.00015 109 16 H 1S -0.00003 0.00001 -0.00015 -0.00016 0.00001 110 2S -0.00029 0.00002 0.00011 0.00038 -0.00043 111 17 C 1S 0.00001 -0.00000 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4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 167 4YZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 168 26 H 1S 0.00327 0.00937 0.00058 -0.00084 0.00381 169 2S 0.00267 0.00487 0.00107 -0.00104 0.00031 166 167 168 169 166 4XZ 0.00136 167 4YZ 0.00000 0.00074 168 26 H 1S 0.00013 0.00001 0.19299 169 2S 0.00002 -0.00001 0.05791 0.05463 Gross orbital populations: 1 1 1 C 1S 1.99269 2 2S 0.69565 3 2PX 0.71327 4 2PY 0.71216 5 2PZ 0.56688 6 3S 0.46815 7 3PX 0.21942 8 3PY 0.17409 9 3PZ 0.11398 10 4XX -0.00152 11 4YY -0.00365 12 4ZZ 0.00553 13 4XY 0.01280 14 4XZ 0.01058 15 4YZ 0.01693 16 2 C 1S 1.99220 17 2S 0.68137 18 2PX 0.68186 19 2PY 0.70450 20 2PZ 0.73250 21 3S 0.60353 22 3PX 0.24211 23 3PY 0.29153 24 3PZ 0.33158 25 4XX -0.00339 26 4YY 0.00099 27 4ZZ 0.00783 28 4XY 0.00890 29 4XZ 0.00352 30 4YZ 0.00770 31 3 C 1S 1.99217 32 2S 0.68438 33 2PX 0.69829 34 2PY 0.73623 35 2PZ 0.71197 36 3S 0.61733 37 3PX 0.21072 38 3PY 0.33300 39 3PZ 0.38104 40 4XX -0.00011 41 4YY 0.00324 42 4ZZ 0.00568 43 4XY 0.00785 44 4XZ 0.00267 45 4YZ 0.00681 46 4 C 1S 1.99240 47 2S 0.77803 48 2PX 0.81332 49 2PY 0.81012 50 2PZ 0.25092 51 3S 0.52395 52 3PX 0.16117 53 3PY 0.13503 54 3PZ 0.18602 55 4XX 0.00060 56 4YY 0.00057 57 4ZZ -0.02472 58 4XY 0.01529 59 4XZ 0.00687 60 4YZ 0.00660 61 5 C 1S 1.99186 62 2S 0.67951 63 2PX 0.75782 64 2PY 0.69323 65 2PZ 0.72408 66 3S 0.67132 67 3PX 0.38321 68 3PY 0.23583 69 3PZ 0.38189 70 4XX 0.00900 71 4YY -0.00171 72 4ZZ 0.00502 73 4XY 0.00602 74 4XZ 0.00590 75 4YZ 0.00314 76 6 H 1S 0.51889 77 2S 0.25460 78 7 H 1S 0.49945 79 2S 0.23796 80 8 H 1S 0.50421 81 2S 0.24120 82 9 C 1S 1.99185 83 2S 0.68126 84 2PX 0.71913 85 2PY 0.73106 86 2PZ 0.72186 87 3S 0.66828 88 3PX 0.30503 89 3PY 0.31167 90 3PZ 0.38169 91 4XX -0.00028 92 4YY 0.00481 93 4ZZ 0.00576 94 4XY 0.00957 95 4XZ 0.00559 96 4YZ 0.00234 97 10 H 1S 0.50793 98 2S 0.24556 99 11 H 1S 0.49647 100 2S 0.23829 101 12 H 1S 0.51803 102 2S 0.25458 103 13 H 1S 0.51098 104 2S 0.24755 105 14 H 1S 0.48843 106 2S 0.23485 107 15 H 1S 0.52883 108 2S 0.29930 109 16 H 1S 0.52487 110 2S 0.29070 111 17 C 1S 1.99194 112 2S 0.67953 113 2PX 0.70538 114 2PY 0.70433 115 2PZ 0.72195 116 3S 0.64078 117 3PX 0.32198 118 3PY 0.31564 119 3PZ 0.35204 120 4XX 0.00340 121 4YY 0.00028 122 4ZZ 0.00650 123 4XY 0.00732 124 4XZ 0.00240 125 4YZ 0.00785 126 18 H 1S 0.52564 127 2S 0.32068 128 19 H 1S 0.52469 129 2S 0.31910 130 20 H 1S 0.52577 131 2S 0.31781 132 21 C 1S 1.99192 133 2S 0.67717 134 2PX 0.71681 135 2PY 0.70131 136 2PZ 0.71545 137 3S 0.64778 138 3PX 0.36035 139 3PY 0.30382 140 3PZ 0.33732 141 4XX 0.00557 142 4YY -0.00076 143 4ZZ 0.00558 144 4XY 0.00972 145 4XZ 0.00213 146 4YZ 0.00520 147 22 H 1S 0.52503 148 2S 0.31643 149 23 H 1S 0.52685 150 2S 0.31154 151 24 H 1S 0.52397 152 2S 0.31390 153 25 O 1S 1.99243 154 2S 0.89350 155 2PX 0.96400 156 2PY 1.07824 157 2PZ 0.87939 158 3S 1.00964 159 3PX 0.60035 160 3PY 0.70826 161 3PZ 0.51586 162 4XX 0.00915 163 4YY -0.00810 164 4ZZ 0.00721 165 4XY 0.00625 166 4XZ 0.00477 167 4YZ 0.00299 168 26 H 1S 0.47072 169 2S 0.11364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.574490 0.374014 -0.022751 0.003617 0.000161 -0.000002 2 C 0.374014 5.141856 0.338728 -0.038225 -0.005189 0.000214 3 C -0.022751 0.338728 5.185229 0.396360 -0.061509 0.004354 4 C 0.003617 -0.038225 0.396360 4.703511 0.395533 -0.029461 5 C 0.000161 -0.005189 -0.061509 0.395533 5.191475 0.373774 6 H -0.000002 0.000214 0.004354 -0.029461 0.373774 0.465166 7 H -0.000056 -0.000256 -0.002019 -0.018853 0.349865 -0.018598 8 H 0.000014 0.002915 -0.006291 -0.019831 0.353508 -0.020505 9 C -0.000077 0.003906 -0.048670 0.395676 -0.058707 -0.004582 10 H 0.000001 -0.000081 0.002546 -0.023233 -0.003673 0.002583 11 H 0.000000 -0.000190 0.000122 -0.014107 -0.002035 0.000625 12 H -0.000005 0.000170 -0.003384 -0.033580 0.004402 0.000092 13 H -0.002759 -0.031800 0.359175 -0.031946 0.003933 -0.000100 14 H -0.007719 -0.036366 0.328325 -0.017916 0.000545 -0.000116 15 H -0.028583 0.365599 -0.035981 -0.008732 0.004417 0.000082 16 H -0.026984 0.370436 -0.034659 -0.003031 -0.000370 -0.000027 17 C 0.390966 -0.067829 0.004726 -0.000083 -0.000010 -0.000000 18 H -0.024548 0.005275 -0.000148 0.000001 0.000000 -0.000000 19 H -0.024098 -0.001416 -0.000089 -0.000006 0.000001 -0.000000 20 H -0.024814 -0.007641 -0.000024 -0.000001 -0.000005 0.000000 21 C 0.377940 -0.061146 -0.008401 0.000146 0.000002 0.000000 22 H -0.025555 0.005527 0.000030 -0.000000 0.000000 -0.000000 23 H -0.026821 -0.008261 0.001619 0.000114 -0.000002 0.000000 24 H -0.022627 -0.002877 0.000315 -0.000018 0.000001 0.000000 25 O 0.234542 -0.068839 -0.006749 0.000225 0.000002 0.000000 26 H -0.021374 0.008200 0.000428 0.000010 0.000000 -0.000000 7 8 9 10 11 12 1 C -0.000056 0.000014 -0.000077 0.000001 0.000000 -0.000005 2 C -0.000256 0.002915 0.003906 -0.000081 -0.000190 0.000170 3 C -0.002019 -0.006291 -0.048670 0.002546 0.000122 -0.003384 4 C -0.018853 -0.019831 0.395676 -0.023233 -0.014107 -0.033580 5 C 0.349865 0.353508 -0.058707 -0.003673 -0.002035 0.004402 6 H -0.018598 -0.020505 -0.004582 0.002583 0.000625 0.000092 7 H 0.440372 -0.016036 0.001854 -0.000326 0.000228 -0.000190 8 H -0.016036 0.448366 0.002496 0.000203 -0.000573 -0.000103 9 C 0.001854 0.002496 5.179481 0.359907 0.340847 0.374799 10 H -0.000326 0.000203 0.359907 0.452945 -0.016290 -0.020705 11 H 0.000228 -0.000573 0.340847 -0.016290 0.444193 -0.017898 12 H -0.000190 -0.000103 0.374799 -0.020705 -0.017898 0.465091 13 H 0.000142 -0.000356 -0.004503 0.000291 -0.000589 0.003231 14 H -0.000801 0.000435 -0.002750 -0.000674 0.000392 0.000684 15 H 0.002216 -0.001113 0.000031 0.000007 -0.000005 0.000002 16 H -0.000133 0.002281 -0.000068 -0.000005 0.000044 0.000000 17 C 0.000005 -0.000000 0.000001 -0.000000 -0.000000 0.000000 18 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 19 H -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 20 H -0.000003 0.000001 0.000000 -0.000000 0.000000 0.000000 21 C -0.000001 -0.000001 -0.000007 -0.000000 0.000000 -0.000001 22 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 0.000007 -0.000000 -0.000001 0.000002 24 H 0.000000 -0.000001 0.000000 0.000000 -0.000000 0.000000 25 O 0.000008 0.000001 0.000002 0.000000 -0.000000 0.000000 26 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.002759 -0.007719 -0.028583 -0.026984 0.390966 -0.024548 2 C -0.031800 -0.036366 0.365599 0.370436 -0.067829 0.005275 3 C 0.359175 0.328325 -0.035981 -0.034659 0.004726 -0.000148 4 C -0.031946 -0.017916 -0.008732 -0.003031 -0.000083 0.000001 5 C 0.003933 0.000545 0.004417 -0.000370 -0.000010 0.000000 6 H -0.000100 -0.000116 0.000082 -0.000027 -0.000000 -0.000000 7 H 0.000142 -0.000801 0.002216 -0.000133 0.000005 -0.000000 8 H -0.000356 0.000435 -0.001113 0.002281 -0.000000 -0.000000 9 C -0.004503 -0.002750 0.000031 -0.000068 0.000001 -0.000000 10 H 0.000291 -0.000674 0.000007 -0.000005 -0.000000 0.000000 11 H -0.000589 0.000392 -0.000005 0.000044 -0.000000 0.000000 12 H 0.003231 0.000684 0.000002 0.000000 0.000000 -0.000000 13 H 0.474069 -0.017817 0.003905 -0.002633 -0.000014 0.000002 14 H -0.017817 0.451982 -0.002021 0.003901 0.000659 -0.000011 15 H 0.003905 -0.002021 0.552703 -0.028976 -0.007848 -0.000007 16 H -0.002633 0.003901 -0.028976 0.532762 -0.000636 -0.000081 17 C -0.000014 0.000659 -0.007848 -0.000636 5.193850 0.363138 18 H 0.000002 -0.000011 -0.000007 -0.000081 0.363138 0.556799 19 H 0.000004 -0.000027 0.000364 0.001560 0.350127 -0.026423 20 H 0.000000 0.000006 0.005722 0.000056 0.363206 -0.028154 21 C 0.003937 -0.000077 0.005961 -0.002793 -0.073517 -0.006021 22 H -0.000146 -0.000053 -0.000159 -0.000016 -0.006941 0.004407 23 H 0.002946 0.001035 -0.000101 0.000215 0.005693 -0.000069 24 H -0.000020 0.000013 -0.000100 0.001934 0.000340 0.000068 25 O -0.000358 0.022629 0.000940 0.003034 -0.051884 -0.001210 26 H -0.000063 -0.000974 -0.000198 -0.000240 -0.002626 0.003294 19 20 21 22 23 24 1 C -0.024098 -0.024814 0.377940 -0.025555 -0.026821 -0.022627 2 C -0.001416 -0.007641 -0.061146 0.005527 -0.008261 -0.002877 3 C -0.000089 -0.000024 -0.008401 0.000030 0.001619 0.000315 4 C -0.000006 -0.000001 0.000146 -0.000000 0.000114 -0.000018 5 C 0.000001 -0.000005 0.000002 0.000000 -0.000002 0.000001 6 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 7 H -0.000000 -0.000003 -0.000001 -0.000000 -0.000000 0.000000 8 H 0.000001 0.000001 -0.000001 -0.000000 0.000000 -0.000001 9 C -0.000000 0.000000 -0.000007 -0.000000 0.000007 0.000000 10 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000000 12 H 0.000000 0.000000 -0.000001 -0.000000 0.000002 0.000000 13 H 0.000004 0.000000 0.003937 -0.000146 0.002946 -0.000020 14 H -0.000027 0.000006 -0.000077 -0.000053 0.001035 0.000013 15 H 0.000364 0.005722 0.005961 -0.000159 -0.000101 -0.000100 16 H 0.001560 0.000056 -0.002793 -0.000016 0.000215 0.001934 17 C 0.350127 0.363206 -0.073517 -0.006941 0.005693 0.000340 18 H -0.026423 -0.028154 -0.006021 0.004407 -0.000069 0.000068 19 H 0.566192 -0.026199 -0.000076 0.000167 -0.000108 0.000354 20 H -0.026199 0.555131 0.005863 -0.000028 -0.000187 -0.000116 21 C -0.000076 0.005863 5.210734 0.365311 0.364325 0.352106 22 H 0.000167 -0.000028 0.365311 0.551670 -0.028984 -0.026208 23 H -0.000108 -0.000187 0.364325 -0.028984 0.552320 -0.025978 24 H 0.000354 -0.000116 0.352106 -0.026208 -0.025978 0.557225 25 O 0.003614 0.001194 -0.049962 -0.001956 0.000939 0.003515 26 H -0.000147 -0.000429 -0.004981 0.004396 -0.000318 -0.000063 25 26 1 C 0.234542 -0.021374 2 C -0.068839 0.008200 3 C -0.006749 0.000428 4 C 0.000225 0.000010 5 C 0.000002 0.000000 6 H 0.000000 -0.000000 7 H 0.000008 -0.000000 8 H 0.000001 -0.000000 9 C 0.000002 -0.000000 10 H 0.000000 -0.000000 11 H -0.000000 0.000000 12 H 0.000000 -0.000000 13 H -0.000358 -0.000063 14 H 0.022629 -0.000974 15 H 0.000940 -0.000198 16 H 0.003034 -0.000240 17 C -0.051884 -0.002626 18 H -0.001210 0.003294 19 H 0.003614 -0.000147 20 H 0.001194 -0.000429 21 C -0.049962 -0.004981 22 H -0.001956 0.004396 23 H 0.000939 -0.000318 24 H 0.003515 -0.000063 25 O 8.338271 0.235999 26 H 0.235999 0.363443 Mulliken charges: 1 1 C 0.303029 2 C -0.286725 3 C -0.391283 4 C 0.343831 5 C -0.546121 6 H 0.226502 7 H 0.262583 8 H 0.254589 9 C -0.539643 10 H 0.246502 11 H 0.265237 12 H 0.227391 13 H 0.241468 14 H 0.276713 15 H 0.171875 16 H 0.184428 17 C -0.461323 18 H 0.153686 19 H 0.156206 20 H 0.156422 21 C -0.479343 22 H 0.158537 23 H 0.161612 24 H 0.162137 25 O -0.663955 26 H 0.415644 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.303029 2 C 0.069579 3 C 0.126899 4 C 0.343831 5 C 0.197553 9 C 0.199486 17 C 0.004991 21 C 0.002943 25 O -0.248311 Electronic spatial extent (au): = 1764.1794 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7801 Y= -0.3877 Z= -1.0535 Tot= 7.8607 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2180 YY= -48.0917 ZZ= -54.0260 XY= -2.1839 XZ= 1.1847 YZ= -1.0738 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.2272 YY= -7.6464 ZZ= -13.5808 XY= -2.1839 XZ= 1.1847 YZ= -1.0738 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -69.1813 YYY= 0.0248 ZZZ= 2.7377 XYY= -13.2404 XXY= -10.9796 XXZ= 8.3537 XZZ= -2.4071 YZZ= -1.6082 YYZ= 3.5821 XYZ= -5.0323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1308.8305 YYYY= -374.3219 ZZZZ= -195.7153 XXXY= -15.1352 XXXZ= 46.3169 YYYX= -9.8723 YYYZ= -2.8741 ZZZX= 16.2053 ZZZY= -9.8920 XXYY= -305.6340 XXZZ= -286.7790 YYZZ= -92.9794 XXYZ= -10.8232 YYXZ= 8.8203 ZZXY= -7.4956 N-N= 4.844261980336D+02 E-N=-1.860950962373D+03 KE= 3.862442880479D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.152842 29.028090 2 O -10.341476 15.887540 3 O -10.255460 15.894851 4 O -10.237618 15.882634 5 O -10.231951 15.879560 6 O -10.231650 15.879447 7 O -10.206845 15.884486 8 O -10.180807 15.881473 9 O -10.177826 15.881596 10 O -1.025657 2.451165 11 O -0.897791 1.444276 12 O -0.811987 1.498318 13 O -0.763978 1.453447 14 O -0.758738 1.381775 15 O -0.696925 1.327479 16 O -0.682704 1.408139 17 O -0.585313 1.575724 18 O -0.579639 1.364681 19 O -0.517570 1.017016 20 O -0.513817 1.103362 21 O -0.496435 1.160703 22 O -0.486891 1.270249 23 O -0.457449 1.165252 24 O -0.451146 1.144344 25 O -0.437455 1.061085 26 O -0.435317 1.172454 27 O -0.421420 1.228913 28 O -0.417553 1.252485 29 O -0.411072 1.245691 30 O -0.396259 1.128900 31 O -0.383049 1.197476 32 O -0.374681 1.106479 33 O -0.359688 1.592375 34 O -0.353568 1.368219 35 O -0.329290 1.714225 36 O -0.277511 2.188237 37 V -0.143174 1.378264 38 V 0.058262 0.993354 39 V 0.075754 1.000970 40 V 0.096659 0.951016 41 V 0.100617 1.162286 42 V 0.110800 0.956749 43 V 0.118482 1.126740 44 V 0.122139 1.045565 45 V 0.135264 1.107645 46 V 0.137196 1.101122 47 V 0.143635 1.197463 48 V 0.148298 1.016833 49 V 0.160706 1.046481 50 V 0.165176 1.190495 51 V 0.171695 1.565904 52 V 0.173686 1.114832 53 V 0.188664 1.104541 54 V 0.214632 1.323784 55 V 0.219502 1.574420 56 V 0.223765 1.448490 57 V 0.227380 1.472678 58 V 0.243550 1.662117 59 V 0.253572 1.510490 60 V 0.261036 1.822483 61 V 0.283115 1.502764 62 V 0.306735 1.731916 63 V 0.465712 1.817087 64 V 0.471261 1.850630 65 V 0.494997 2.243102 66 V 0.501170 1.820809 67 V 0.531020 1.994512 68 V 0.532937 2.040496 69 V 0.540923 1.910623 70 V 0.566193 1.903101 71 V 0.580407 2.253817 72 V 0.584828 2.126115 73 V 0.596658 2.363467 74 V 0.626979 2.289258 75 V 0.643524 2.159255 76 V 0.666449 2.286580 77 V 0.674893 2.169680 78 V 0.691497 2.122296 79 V 0.706798 2.422656 80 V 0.708252 2.275641 81 V 0.730251 2.442287 82 V 0.754072 2.471630 83 V 0.784472 2.365318 84 V 0.793423 2.367320 85 V 0.802354 2.709733 86 V 0.817840 2.375337 87 V 0.832482 2.525437 88 V 0.847251 2.454731 89 V 0.860889 2.436548 90 V 0.874124 2.496096 91 V 0.875042 2.548468 92 V 0.891544 2.655603 93 V 0.899114 2.457110 94 V 0.903723 2.468582 95 V 0.905908 2.506381 96 V 0.916162 2.442930 97 V 0.922900 2.568839 98 V 0.925112 2.554008 99 V 0.948059 2.594243 100 V 0.964027 2.530092 101 V 0.989557 2.643609 102 V 1.003680 2.593245 103 V 1.019804 2.558881 104 V 1.039330 2.807346 105 V 1.062416 3.049602 106 V 1.071110 2.514178 107 V 1.110776 2.468049 108 V 1.217151 2.842974 109 V 1.280532 2.401198 110 V 1.324140 2.550263 111 V 1.330084 2.593389 112 V 1.357787 2.479917 113 V 1.381251 2.527973 114 V 1.395334 2.572177 115 V 1.438594 2.660149 116 V 1.539446 2.768236 117 V 1.582991 2.742498 118 V 1.634505 2.867964 119 V 1.645196 2.821857 120 V 1.705164 3.018140 121 V 1.730239 2.916908 122 V 1.761229 3.022329 123 V 1.792090 3.170986 124 V 1.804210 3.108997 125 V 1.828948 3.069104 126 V 1.857739 3.321605 127 V 1.869402 3.132037 128 V 1.880635 3.296224 129 V 1.891270 3.331432 130 V 1.916986 3.500986 131 V 1.941890 3.298716 132 V 1.993631 3.341685 133 V 2.019203 3.420742 134 V 2.045054 3.358542 135 V 2.065242 3.403517 136 V 2.084724 3.427332 137 V 2.101956 3.409091 138 V 2.149937 3.506874 139 V 2.174079 3.537584 140 V 2.212680 3.567377 141 V 2.218524 3.546511 142 V 2.231467 3.588360 143 V 2.243634 3.654689 144 V 2.251509 3.614209 145 V 2.282558 3.657023 146 V 2.291283 3.698775 147 V 2.327626 3.867067 148 V 2.351385 3.767279 149 V 2.367641 3.846341 150 V 2.429992 3.961878 151 V 2.456485 3.833184 152 V 2.484819 4.013881 153 V 2.571021 4.227691 154 V 2.601203 4.012617 155 V 2.648785 4.198733 156 V 2.695976 4.352156 157 V 2.725849 4.309649 158 V 2.803085 4.501162 159 V 2.875945 4.556840 160 V 2.924538 4.573931 161 V 3.786521 10.407101 162 V 4.037466 10.235034 163 V 4.183963 10.304081 164 V 4.216005 10.298466 165 V 4.272479 10.401868 166 V 4.297608 10.298735 167 V 4.344373 10.217396 168 V 4.483650 10.412702 169 V 4.653656 10.746296 Total kinetic energy from orbitals= 3.862442880479D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/556373/Gau-22563.EIn" output file "/scratch/webmo-13362/556373/Gau-22563.EOu" message file "/scratch/webmo-13362/556373/Gau-22563.EMs" fchk file "/scratch/webmo-13362/556373/Gau-22563.EFC" mat. el file "/scratch/webmo-13362/556373/Gau-22563.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/556373/Gau-22563.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 70 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 70 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 70 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 167 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 167 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 167 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 210 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 26 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 50 to matrix element file. Write BOND TYPES from file 0 offset 0 length 50 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 26 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 26 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 26 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 26 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 26 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 104 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 26 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 26 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 26 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 26 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 26 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 26 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 26 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 78 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 78 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 14365 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 14365 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 14365 length 14365 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 14365 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 28561 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 43095 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 169 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 28561 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 14365 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 14365 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 14365 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 14365 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: C8H17O(+1) tertiary cation NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.25541 2 C 1 s Val( 2s) 0.89432 -0.14202 3 C 1 s Ryd( 3s) 0.00104 1.46819 4 C 1 s Ryd( 4s) 0.00008 4.47084 5 C 1 px Val( 2p) 1.02770 -0.06751 6 C 1 px Ryd( 3p) 0.00329 0.82109 7 C 1 py Val( 2p) 1.02473 -0.06478 8 C 1 py Ryd( 3p) 0.00335 0.86657 9 C 1 pz Val( 2p) 0.73743 -0.04079 10 C 1 pz Ryd( 3p) 0.00605 0.83949 11 C 1 dxy Ryd( 3d) 0.00097 2.26819 12 C 1 dxz Ryd( 3d) 0.00093 2.05608 13 C 1 dyz Ryd( 3d) 0.00155 2.17669 14 C 1 dx2y2 Ryd( 3d) 0.00080 2.13360 15 C 1 dz2 Ryd( 3d) 0.00196 2.31566 16 C 2 s Cor( 1s) 1.99999 -10.20680 17 C 2 s Val( 2s) 1.03665 -0.17897 18 C 2 s Ryd( 3s) 0.00111 1.45706 19 C 2 s Ryd( 4s) 0.00004 4.30487 20 C 2 px Val( 2p) 1.03025 -0.07294 21 C 2 px Ryd( 3p) 0.00261 0.75545 22 C 2 py Val( 2p) 1.15469 -0.09089 23 C 2 py Ryd( 3p) 0.00244 0.71964 24 C 2 pz Val( 2p) 1.24902 -0.10504 25 C 2 pz Ryd( 3p) 0.00455 0.89215 26 C 2 dxy Ryd( 3d) 0.00081 2.19720 27 C 2 dxz Ryd( 3d) 0.00030 1.94600 28 C 2 dyz Ryd( 3d) 0.00097 2.06303 29 C 2 dx2y2 Ryd( 3d) 0.00070 2.08254 30 C 2 dz2 Ryd( 3d) 0.00130 2.17299 31 C 3 s Cor( 1s) 1.99999 -10.23758 32 C 3 s Val( 2s) 1.04016 -0.21052 33 C 3 s Ryd( 3s) 0.00138 1.40352 34 C 3 s Ryd( 4s) 0.00005 4.29857 35 C 3 px Val( 2p) 1.05311 -0.09603 36 C 3 px Ryd( 3p) 0.00325 0.76585 37 C 3 py Val( 2p) 1.20995 -0.12958 38 C 3 py Ryd( 3p) 0.00332 0.70216 39 C 3 pz Val( 2p) 1.24192 -0.15485 40 C 3 pz Ryd( 3p) 0.00172 0.75843 41 C 3 dxy Ryd( 3d) 0.00063 2.18402 42 C 3 dxz Ryd( 3d) 0.00026 1.85876 43 C 3 dyz Ryd( 3d) 0.00092 2.02677 44 C 3 dx2y2 Ryd( 3d) 0.00115 2.15898 45 C 3 dz2 Ryd( 3d) 0.00133 2.12123 46 C 4 s Cor( 1s) 2.00000 -10.34144 47 C 4 s Val( 2s) 0.96296 -0.21291 48 C 4 s Ryd( 3s) 0.00042 1.40095 49 C 4 s Ryd( 4s) 0.00001 3.78111 50 C 4 px Val( 2p) 1.05101 -0.08958 51 C 4 px Ryd( 3p) 0.00211 0.80174 52 C 4 py Val( 2p) 1.05425 -0.09588 53 C 4 py Ryd( 3p) 0.00305 0.85450 54 C 4 pz Val( 2p) 0.42145 -0.17001 55 C 4 pz Ryd( 3p) 0.00060 0.60718 56 C 4 dxy Ryd( 3d) 0.00110 2.29439 57 C 4 dxz Ryd( 3d) 0.00068 1.84742 58 C 4 dyz Ryd( 3d) 0.00066 1.81887 59 C 4 dx2y2 Ryd( 3d) 0.00111 2.28146 60 C 4 dz2 Ryd( 3d) 0.00051 2.12700 61 C 5 s Cor( 1s) 1.99999 -10.23192 62 C 5 s Val( 2s) 1.12128 -0.24315 63 C 5 s Ryd( 3s) 0.00045 1.25957 64 C 5 s Ryd( 4s) 0.00002 4.20466 65 C 5 px Val( 2p) 1.29227 -0.14213 66 C 5 px Ryd( 3p) 0.00375 0.72788 67 C 5 py Val( 2p) 1.09132 -0.11576 68 C 5 py Ryd( 3p) 0.00184 0.49961 69 C 5 pz Val( 2p) 1.25765 -0.15129 70 C 5 pz Ryd( 3p) 0.00014 0.60072 71 C 5 dxy Ryd( 3d) 0.00051 1.99159 72 C 5 dxz Ryd( 3d) 0.00121 1.91633 73 C 5 dyz Ryd( 3d) 0.00030 1.93575 74 C 5 dx2y2 Ryd( 3d) 0.00124 2.17728 75 C 5 dz2 Ryd( 3d) 0.00102 2.04383 76 H 6 s Val( 1s) 0.71408 0.09344 77 H 6 s Ryd( 2s) 0.00058 0.63845 78 H 7 s Val( 1s) 0.67422 0.06952 79 H 7 s Ryd( 2s) 0.00035 0.67037 80 H 8 s Val( 1s) 0.68363 0.07432 81 H 8 s Ryd( 2s) 0.00040 0.68304 82 C 9 s Cor( 1s) 1.99999 -10.23162 83 C 9 s Val( 2s) 1.12291 -0.24392 84 C 9 s Ryd( 3s) 0.00041 1.26029 85 C 9 s Ryd( 4s) 0.00002 4.18495 86 C 9 px Val( 2p) 1.17410 -0.12747 87 C 9 px Ryd( 3p) 0.00256 0.56428 88 C 9 py Val( 2p) 1.20166 -0.12658 89 C 9 py Ryd( 3p) 0.00311 0.60814 90 C 9 pz Val( 2p) 1.25343 -0.15121 91 C 9 pz Ryd( 3p) 0.00020 0.59495 92 C 9 dxy Ryd( 3d) 0.00126 2.13950 93 C 9 dxz Ryd( 3d) 0.00076 2.03155 94 C 9 dyz Ryd( 3d) 0.00050 1.79717 95 C 9 dx2y2 Ryd( 3d) 0.00057 2.03688 96 C 9 dz2 Ryd( 3d) 0.00124 2.05124 97 H 10 s Val( 1s) 0.69244 0.08142 98 H 10 s Ryd( 2s) 0.00053 0.64520 99 H 11 s Val( 1s) 0.66683 0.06498 100 H 11 s Ryd( 2s) 0.00043 0.64817 101 H 12 s Val( 1s) 0.71569 0.09040 102 H 12 s Ryd( 2s) 0.00053 0.64486 103 H 13 s Val( 1s) 0.68885 0.08154 104 H 13 s Ryd( 2s) 0.00100 0.70339 105 H 14 s Val( 1s) 0.64126 0.06489 106 H 14 s Ryd( 2s) 0.00209 0.70741 107 H 15 s Val( 1s) 0.74200 0.09417 108 H 15 s Ryd( 2s) 0.00168 0.72867 109 H 16 s Val( 1s) 0.73270 0.09938 110 H 16 s Ryd( 2s) 0.00084 0.67412 111 C 17 s Cor( 1s) 1.99999 -10.17779 112 C 17 s Val( 2s) 1.10939 -0.18736 113 C 17 s Ryd( 3s) 0.00049 1.38600 114 C 17 s Ryd( 4s) 0.00002 4.18301 115 C 17 px Val( 2p) 1.17173 -0.07541 116 C 17 px Ryd( 3p) 0.00185 0.65747 117 C 17 py Val( 2p) 1.16325 -0.07448 118 C 17 py Ryd( 3p) 0.00188 0.63301 119 C 17 pz Val( 2p) 1.24890 -0.08506 120 C 17 pz Ryd( 3p) 0.00198 0.69656 121 C 17 dxy Ryd( 3d) 0.00093 2.14242 122 C 17 dxz Ryd( 3d) 0.00033 1.92268 123 C 17 dyz Ryd( 3d) 0.00103 2.07769 124 C 17 dx2y2 Ryd( 3d) 0.00079 2.02507 125 C 17 dz2 Ryd( 3d) 0.00128 2.13055 126 H 18 s Val( 1s) 0.75847 0.09964 127 H 18 s Ryd( 2s) 0.00097 0.67455 128 H 19 s Val( 1s) 0.75627 0.09957 129 H 19 s Ryd( 2s) 0.00084 0.67612 130 H 20 s Val( 1s) 0.75715 0.10402 131 H 20 s Ryd( 2s) 0.00120 0.67902 132 C 21 s Cor( 1s) 1.99999 -10.18077 133 C 21 s Val( 2s) 1.10868 -0.19003 134 C 21 s Ryd( 3s) 0.00048 1.36759 135 C 21 s Ryd( 4s) 0.00002 4.16555 136 C 21 px Val( 2p) 1.24145 -0.08988 137 C 21 px Ryd( 3p) 0.00209 0.71788 138 C 21 py Val( 2p) 1.14796 -0.07313 139 C 21 py Ryd( 3p) 0.00174 0.63110 140 C 21 pz Val( 2p) 1.20580 -0.08346 141 C 21 pz Ryd( 3p) 0.00157 0.63751 142 C 21 dxy Ryd( 3d) 0.00121 2.11447 143 C 21 dxz Ryd( 3d) 0.00033 1.91351 144 C 21 dyz Ryd( 3d) 0.00067 2.04728 145 C 21 dx2y2 Ryd( 3d) 0.00075 2.03750 146 C 21 dz2 Ryd( 3d) 0.00142 2.16276 147 H 22 s Val( 1s) 0.75611 0.09730 148 H 22 s Ryd( 2s) 0.00095 0.67726 149 H 23 s Val( 1s) 0.76035 0.10077 150 H 23 s Ryd( 2s) 0.00108 0.71094 151 H 24 s Val( 1s) 0.75232 0.10021 152 H 24 s Ryd( 2s) 0.00083 0.67239 153 O 25 s Cor( 1s) 2.00000 -19.15280 154 O 25 s Val( 2s) 1.68444 -0.72694 155 O 25 s Ryd( 3s) 0.00114 1.77567 156 O 25 s Ryd( 4s) 0.00004 3.57977 157 O 25 px Val( 2p) 1.70177 -0.29516 158 O 25 px Ryd( 3p) 0.00124 1.24456 159 O 25 py Val( 2p) 1.84664 -0.29082 160 O 25 py Ryd( 3p) 0.00186 1.09077 161 O 25 pz Val( 2p) 1.53886 -0.28213 162 O 25 pz Ryd( 3p) 0.00176 1.09885 163 O 25 dxy Ryd( 3d) 0.00200 2.07987 164 O 25 dxz Ryd( 3d) 0.00133 1.98875 165 O 25 dyz Ryd( 3d) 0.00095 2.07776 166 O 25 dx2y2 Ryd( 3d) 0.00144 1.93101 167 O 25 dz2 Ryd( 3d) 0.00195 2.36004 168 H 26 s Val( 1s) 0.50425 0.15942 169 H 26 s Ryd( 2s) 0.00128 0.68183 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.29580 1.99999 3.68418 0.02002 5.70420 C 2 -0.48542 1.99999 4.47060 0.01482 6.48542 C 3 -0.55915 1.99999 4.54514 0.01401 6.55915 C 4 0.50009 2.00000 3.48967 0.01025 5.49991 C 5 -0.77301 1.99999 4.76252 0.01049 6.77301 H 6 0.28534 0.00000 0.71408 0.00058 0.71466 H 7 0.32543 0.00000 0.67422 0.00035 0.67457 H 8 0.31597 0.00000 0.68363 0.00040 0.68403 C 9 -0.76272 1.99999 4.75209 0.01063 6.76272 H 10 0.30703 0.00000 0.69244 0.00053 0.69297 H 11 0.33274 0.00000 0.66683 0.00043 0.66726 H 12 0.28378 0.00000 0.71569 0.00053 0.71622 H 13 0.31015 0.00000 0.68885 0.00100 0.68985 H 14 0.35665 0.00000 0.64126 0.00209 0.64335 H 15 0.25632 0.00000 0.74200 0.00168 0.74368 H 16 0.26646 0.00000 0.73270 0.00084 0.73354 C 17 -0.70385 1.99999 4.69327 0.01058 6.70385 H 18 0.24056 0.00000 0.75847 0.00097 0.75944 H 19 0.24289 0.00000 0.75627 0.00084 0.75711 H 20 0.24166 0.00000 0.75715 0.00120 0.75834 C 21 -0.71416 1.99999 4.70389 0.01027 6.71416 H 22 0.24294 0.00000 0.75611 0.00095 0.75706 H 23 0.23857 0.00000 0.76035 0.00108 0.76143 H 24 0.24684 0.00000 0.75232 0.00083 0.75316 O 25 -0.78541 2.00000 6.77171 0.01370 8.78541 H 26 0.49447 0.00000 0.50425 0.00128 0.50553 ==================================================================== * Total * 1.00000 17.99995 53.86971 0.13034 72.00000 Natural Population --------------------------------------------------------- Core 17.99995 ( 99.9997% of 18) Valence 53.86971 ( 99.7587% of 54) Natural Minimal Basis 71.86966 ( 99.8190% of 72) Natural Rydberg Basis 0.13034 ( 0.1810% of 72) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.89)2p( 2.79)3p( 0.01)3d( 0.01) C 2 [core]2s( 1.04)2p( 3.43)3p( 0.01) C 3 [core]2s( 1.04)2p( 3.50)3p( 0.01) C 4 [core]2s( 0.96)2p( 2.53)3p( 0.01) C 5 [core]2s( 1.12)2p( 3.64)3p( 0.01) H 6 1s( 0.71) H 7 1s( 0.67) H 8 1s( 0.68) C 9 [core]2s( 1.12)2p( 3.63)3p( 0.01) H 10 1s( 0.69) H 11 1s( 0.67) H 12 1s( 0.72) H 13 1s( 0.69) H 14 1s( 0.64) H 15 1s( 0.74) H 16 1s( 0.73) C 17 [core]2s( 1.11)2p( 3.58)3p( 0.01) H 18 1s( 0.76) H 19 1s( 0.76) H 20 1s( 0.76) C 21 [core]2s( 1.11)2p( 3.60)3p( 0.01) H 22 1s( 0.76) H 23 1s( 0.76) H 24 1s( 0.75) O 25 [core]2s( 1.68)2p( 5.09)3d( 0.01) H 26 1s( 0.50) 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 70.55122 1.44878 9 24 0 3 1 2 2 2 1.87 71.17544 0.82456 9 25 0 2 0 1 3 2 1.51 71.17544 0.82456 9 25 0 2 0 1 4 2 1.87 71.17544 0.82456 9 25 0 2 0 1 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 17.99995 (100.000% of 18) Valence Lewis 53.17548 ( 98.473% of 54) ================== ============================= Total Lewis 71.17544 ( 98.855% of 72) ----------------------------------------------------- Valence non-Lewis 0.74353 ( 1.033% of 72) Rydberg non-Lewis 0.08103 ( 0.113% of 72) ================== ============================= Total non-Lewis 0.82456 ( 1.145% of 72) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (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. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 17 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 1) C 21 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) O 25 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. (1.97579) LP ( 1) O 25 s( 44.45%)p 1.25( 55.49%)d 0.00( 0.06%) 0.0000 0.6667 0.0085 0.0008 -0.4034 0.0042 0.3551 -0.0046 0.5157 -0.0006 0.0071 0.0192 -0.0119 -0.0043 -0.0027 11. (1.95227) LP ( 2) O 25 s( 3.70%)p26.03( 96.22%)d 0.02( 0.08%) 0.0000 0.1922 0.0034 0.0002 -0.5417 0.0068 -0.8096 0.0087 -0.1146 0.0026 -0.0154 0.0073 0.0148 -0.0162 0.0068 12. (1.97074) BD ( 1) C 1- C 2 ( 49.00%) 0.7000* C 1 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.06%) 0.0000 0.5125 0.0016 -0.0004 -0.7854 0.0111 0.2847 0.0063 -0.1966 0.0075 -0.0126 0.0078 -0.0012 0.0153 -0.0129 ( 51.00%) 0.7141* C 2 s( 28.06%)p 2.56( 71.89%)d 0.00( 0.05%) 0.0000 0.5297 -0.0043 -0.0022 0.7613 -0.0025 -0.3215 0.0094 0.1892 0.0009 -0.0143 0.0096 -0.0047 0.0111 -0.0097 13. (1.98167) BD ( 1) C 1- C 17 ( 50.76%) 0.7125* C 1 s( 27.67%)p 2.61( 72.28%)d 0.00( 0.05%) 0.0000 0.5260 0.0040 -0.0005 0.5848 -0.0018 0.6119 -0.0051 -0.0793 0.0113 0.0184 -0.0034 -0.0033 -0.0015 -0.0130 ( 49.24%) 0.7017* C 17 s( 28.65%)p 2.49( 71.29%)d 0.00( 0.06%) 0.0000 0.5352 -0.0046 -0.0036 -0.5775 0.0025 -0.6086 -0.0033 0.0948 0.0110 0.0209 -0.0033 -0.0040 -0.0014 -0.0122 14. (1.98403) BD ( 1) C 1- C 21 ( 50.44%) 0.7102* C 1 s( 27.66%)p 2.61( 72.28%)d 0.00( 0.05%) 0.0000 0.5259 0.0062 -0.0003 0.1996 0.0032 -0.6998 -0.0020 -0.4397 0.0044 -0.0073 -0.0043 0.0184 -0.0112 -0.0033 ( 49.56%) 0.7040* C 21 s( 28.58%)p 2.50( 71.36%)d 0.00( 0.06%) 0.0000 0.5346 -0.0033 -0.0036 -0.2158 0.0027 0.6784 -0.0038 0.4546 0.0098 -0.0088 -0.0055 0.0192 -0.0120 -0.0010 15. (1.99042) BD ( 1) C 1- O 25 ( 32.24%) 0.5678* C 1 s( 18.39%)p 4.43( 81.42%)d 0.01( 0.19%) 0.0000 0.4284 -0.0197 0.0024 -0.0234 -0.0051 -0.2327 -0.0019 0.8711 0.0270 0.0010 -0.0029 -0.0187 -0.0023 0.0387 ( 67.76%) 0.8231* O 25 s( 31.48%)p 2.17( 68.39%)d 0.00( 0.13%) 0.0000 0.5610 -0.0015 -0.0038 0.0759 -0.0024 0.1956 0.0017 -0.8000 0.0005 -0.0028 -0.0157 -0.0096 0.0061 0.0300 16. (1.97949) BD ( 1) C 2- C 3 ( 47.74%) 0.6909* C 2 s( 25.96%)p 2.85( 73.99%)d 0.00( 0.06%) 0.0000 0.5093 -0.0147 -0.0022 -0.6334 -0.0069 -0.5509 -0.0062 0.1875 0.0003 0.0191 -0.0064 -0.0064 0.0027 -0.0101 ( 52.26%) 0.7229* C 3 s( 29.77%)p 2.36( 70.19%)d 0.00( 0.04%) 0.0000 0.5455 -0.0117 -0.0016 0.5918 -0.0054 0.5540 -0.0044 -0.2113 -0.0087 0.0155 -0.0030 -0.0067 -0.0010 -0.0090 17. (1.97939) BD ( 1) C 2- H 15 ( 62.89%) 0.7930* C 2 s( 22.92%)p 3.36( 77.00%)d 0.00( 0.09%) 0.0000 0.4787 0.0073 0.0017 -0.1300 0.0040 0.7434 0.0039 0.4473 -0.0169 -0.0066 -0.0045 0.0229 -0.0164 -0.0023 ( 37.11%) 0.6092* H 15 s(100.00%) 1.0000 0.0022 18. (1.97545) BD ( 1) C 2- H 16 ( 63.22%) 0.7951* C 2 s( 23.08%)p 3.33( 76.84%)d 0.00( 0.09%) 0.0000 0.4804 0.0051 0.0019 -0.0387 -0.0019 0.1975 0.0150 -0.8530 0.0047 0.0001 0.0022 -0.0100 -0.0004 0.0274 ( 36.78%) 0.6064* H 16 s(100.00%) 1.0000 0.0010 19. (1.98414) BD ( 1) C 3- C 4 ( 49.39%) 0.7028* C 3 s( 28.33%)p 2.53( 71.59%)d 0.00( 0.08%) 0.0000 0.5320 -0.0187 -0.0010 -0.7896 -0.0146 0.2984 0.0037 -0.0549 -0.0075 -0.0147 0.0001 0.0002 0.0199 -0.0124 ( 50.61%) 0.7114* C 4 s( 34.05%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 0.5835 0.0008 0.0000 0.7801 -0.0097 -0.2222 -0.0040 -0.0292 0.0007 -0.0102 -0.0006 0.0003 0.0168 -0.0130 20. (1.94158) BD ( 1) C 3- H 13 ( 64.99%) 0.8061* C 3 s( 22.64%)p 3.41( 77.28%)d 0.00( 0.08%) 0.0000 0.4757 0.0093 0.0014 0.0762 0.0087 -0.7324 0.0081 -0.4800 0.0036 0.0009 0.0052 0.0207 -0.0187 -0.0043 ( 35.01%) 0.5917* H 13 s(100.00%) 1.0000 0.0024 21. (1.87497) BD ( 1) C 3- H 14 ( 66.41%) 0.8149* C 3 s( 19.34%)p 4.17( 80.57%)d 0.00( 0.10%) 0.0000 0.4393 0.0182 0.0011 0.1390 0.0081 -0.2567 -0.0058 0.8487 -0.0089 -0.0014 -0.0051 -0.0124 -0.0018 0.0278 ( 33.59%) 0.5796* H 14 s(100.00%) 1.0000 0.0056 22. (1.98733) BD ( 1) C 4- C 5 ( 51.37%) 0.7168* C 4 s( 32.88%)p 2.04( 67.06%)d 0.00( 0.06%) 0.0000 0.5734 -0.0016 -0.0004 -0.2042 -0.0030 0.7926 -0.0028 -0.0275 0.0003 -0.0103 0.0009 -0.0011 -0.0169 -0.0129 ( 48.63%) 0.6973* C 5 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.08%) 0.0000 0.5307 -0.0154 0.0018 0.1915 -0.0049 -0.8244 -0.0207 0.0200 -0.0002 -0.0132 0.0008 -0.0016 -0.0223 -0.0132 23. (1.98681) BD ( 1) C 4- C 9 ( 51.50%) 0.7177* C 4 s( 33.01%)p 2.03( 66.93%)d 0.00( 0.06%) 0.0000 0.5746 -0.0001 0.0003 -0.5889 -0.0002 -0.5656 0.0061 0.0503 -0.0007 0.0196 -0.0015 -0.0019 0.0001 -0.0128 ( 48.50%) 0.6964* C 9 s( 28.34%)p 2.53( 71.57%)d 0.00( 0.08%) 0.0000 0.5322 -0.0156 -0.0013 0.6278 0.0153 0.5668 0.0103 0.0037 0.0048 0.0260 -0.0015 -0.0017 0.0011 -0.0128 24. (1.98844) BD ( 1) C 5- H 6 ( 64.27%) 0.8017* C 5 s( 26.24%)p 2.81( 73.69%)d 0.00( 0.08%) 0.0000 0.5122 -0.0003 -0.0007 -0.8477 0.0130 0.1315 0.0189 -0.0235 -0.0017 -0.0032 0.0006 0.0005 0.0227 -0.0153 ( 35.73%) 0.5978* H 6 s(100.00%) 1.0000 0.0009 25. (1.92462) BD ( 1) C 5- H 7 ( 65.12%) 0.8070* C 5 s( 22.38%)p 3.46( 77.53%)d 0.00( 0.09%) 0.0000 0.4730 0.0070 -0.0004 0.3274 -0.0190 0.3971 0.0158 0.7140 -0.0032 0.0084 0.0213 0.0099 0.0011 0.0158 ( 34.88%) 0.5906* H 7 s(100.00%) 1.0000 0.0002 26. (1.93852) BD ( 1) C 5- H 8 ( 64.91%) 0.8057* C 5 s( 23.18%)p 3.31( 76.73%)d 0.00( 0.08%) 0.0000 0.4814 0.0058 -0.0004 0.3686 -0.0211 0.3778 0.0152 -0.6986 0.0016 0.0093 -0.0225 -0.0092 0.0020 0.0127 ( 35.09%) 0.5924* H 8 s(100.00%) 1.0000 0.0003 27. (1.95359) BD ( 1) C 9- H 10 ( 64.73%) 0.8046* C 9 s( 24.04%)p 3.16( 75.88%)d 0.00( 0.08%) 0.0000 0.4903 0.0039 0.0004 -0.6217 -0.0011 0.2258 -0.0244 0.5663 -0.0003 -0.0120 -0.0187 0.0154 0.0090 0.0017 ( 35.27%) 0.5939* H 10 s(100.00%) 1.0000 0.0008 28. (1.90936) BD ( 1) C 9- H 11 ( 65.21%) 0.8075* C 9 s( 21.57%)p 3.63( 78.34%)d 0.00( 0.09%) 0.0000 0.4644 0.0079 0.0003 -0.3714 -0.0084 -0.0181 -0.0187 -0.8029 0.0066 -0.0011 0.0133 -0.0092 0.0036 0.0255 ( 34.79%) 0.5898* H 11 s(100.00%) 1.0000 0.0002 29. (1.98549) BD ( 1) C 9- H 12 ( 64.14%) 0.8009* C 9 s( 26.04%)p 2.84( 73.88%)d 0.00( 0.08%) 0.0000 0.5103 0.0011 0.0005 0.2815 -0.0237 -0.7909 0.0008 0.1828 0.0022 -0.0168 0.0052 -0.0070 -0.0148 -0.0140 ( 35.86%) 0.5988* H 12 s(100.00%) 1.0000 0.0009 30. (1.98793) BD ( 1) C 17- H 18 ( 62.02%) 0.7875* C 17 s( 23.62%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 0.4860 0.0003 0.0010 0.7916 0.0041 -0.2886 0.0183 0.2294 -0.0035 -0.0166 0.0117 -0.0058 0.0169 -0.0120 ( 37.98%) 0.6163* H 18 s(100.00%) 1.0000 0.0006 31. (1.98483) BD ( 1) C 17- H 19 ( 62.12%) 0.7881* C 17 s( 23.80%)p 3.20( 76.12%)d 0.00( 0.09%) 0.0000 0.4878 0.0014 0.0011 0.0374 0.0139 0.2637 0.0127 -0.8306 0.0023 0.0008 -0.0004 -0.0132 -0.0016 0.0265 ( 37.88%) 0.6155* H 19 s(100.00%) 1.0000 0.0008 32. (1.98892) BD ( 1) C 17- H 20 ( 62.12%) 0.7881* C 17 s( 23.88%)p 3.18( 76.03%)d 0.00( 0.09%) 0.0000 0.4887 0.0004 0.0010 -0.1926 0.0168 0.6896 0.0050 0.4973 -0.0050 -0.0096 -0.0081 0.0227 -0.0137 0.0000 ( 37.88%) 0.6155* H 20 s(100.00%) 1.0000 0.0010 33. (1.98737) BD ( 1) C 21- H 22 ( 62.14%) 0.7883* C 21 s( 23.52%)p 3.25( 76.40%)d 0.00( 0.09%) 0.0000 0.4849 0.0006 0.0011 0.8017 -0.0045 -0.2719 -0.0134 0.2168 -0.0131 -0.0135 0.0131 -0.0033 0.0198 -0.0112 ( 37.86%) 0.6153* H 22 s(100.00%) 1.0000 0.0008 34. (1.98856) BD ( 1) C 21- H 23 ( 61.95%) 0.7871* C 21 s( 23.99%)p 3.16( 75.92%)d 0.00( 0.09%) 0.0000 0.4898 0.0000 0.0010 -0.5562 0.0131 -0.6558 -0.0106 0.1392 -0.0099 0.0246 -0.0065 -0.0063 -0.0030 -0.0131 ( 38.05%) 0.6168* H 23 s(100.00%) 1.0000 0.0007 35. (1.98489) BD ( 1) C 21- H 24 ( 62.31%) 0.7894* C 21 s( 23.85%)p 3.19( 76.06%)d 0.00( 0.09%) 0.0000 0.4884 0.0006 0.0010 -0.0020 0.0052 0.1857 -0.0164 -0.8519 -0.0057 -0.0005 0.0004 -0.0126 -0.0021 0.0266 ( 37.69%) 0.6139* H 24 s(100.00%) 1.0000 0.0008 36. (1.98891) BD ( 1) O 25- H 26 ( 74.91%) 0.8655* O 25 s( 20.34%)p 3.91( 79.47%)d 0.01( 0.19%) 0.0000 0.4506 -0.0188 0.0023 0.7318 0.0067 -0.4227 -0.0132 0.2816 0.0318 -0.0306 0.0014 -0.0021 0.0236 -0.0199 ( 25.09%) 0.5009* H 26 s(100.00%) 1.0000 -0.0037 ---------------- non-Lewis ---------------------------------------------------- 37. (0.41874) LV ( 1) C 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0040 -0.0009 -0.0004 0.0468 -0.0026 0.0438 0.0048 0.9973 0.0336 0.0001 0.0027 -0.0025 -0.0007 0.0021 38. (0.03137) BD*( 1) C 1- C 2 ( 51.00%) 0.7141* C 1 s( 26.27%)p 2.80( 73.67%)d 0.00( 0.06%) 0.0000 -0.5125 -0.0016 0.0004 0.7854 -0.0111 -0.2847 -0.0063 0.1966 -0.0075 0.0126 -0.0078 0.0012 -0.0153 0.0129 ( 49.00%) -0.7000* C 2 s( 28.06%)p 2.56( 71.89%)d 0.00( 0.05%) 0.0000 -0.5297 0.0043 0.0022 -0.7613 0.0025 0.3215 -0.0094 -0.1892 -0.0009 0.0143 -0.0096 0.0047 -0.0111 0.0097 39. (0.02887) BD*( 1) C 1- C 17 ( 49.24%) 0.7017* C 1 s( 27.67%)p 2.61( 72.28%)d 0.00( 0.05%) 0.0000 -0.5260 -0.0040 0.0005 -0.5848 0.0018 -0.6119 0.0051 0.0793 -0.0113 -0.0184 0.0034 0.0033 0.0015 0.0130 ( 50.76%) -0.7125* C 17 s( 28.65%)p 2.49( 71.29%)d 0.00( 0.06%) 0.0000 -0.5352 0.0046 0.0036 0.5775 -0.0025 0.6086 0.0033 -0.0948 -0.0110 -0.0209 0.0033 0.0040 0.0014 0.0122 40. (0.03024) BD*( 1) C 1- C 21 ( 49.56%) 0.7040* C 1 s( 27.66%)p 2.61( 72.28%)d 0.00( 0.05%) 0.0000 -0.5259 -0.0062 0.0003 -0.1996 -0.0032 0.6998 0.0020 0.4397 -0.0044 0.0073 0.0043 -0.0184 0.0112 0.0033 ( 50.44%) -0.7102* C 21 s( 28.58%)p 2.50( 71.36%)d 0.00( 0.06%) 0.0000 -0.5346 0.0033 0.0036 0.2158 -0.0027 -0.6784 0.0038 -0.4546 -0.0098 0.0088 0.0055 -0.0192 0.0120 0.0010 41. (0.04186) BD*( 1) C 1- O 25 ( 67.76%) 0.8231* C 1 s( 18.39%)p 4.43( 81.42%)d 0.01( 0.19%) 0.0000 0.4284 -0.0197 0.0024 -0.0234 -0.0051 -0.2327 -0.0019 0.8711 0.0270 0.0010 -0.0029 -0.0187 -0.0023 0.0387 ( 32.24%) -0.5678* O 25 s( 31.48%)p 2.17( 68.39%)d 0.00( 0.13%) 0.0000 0.5610 -0.0015 -0.0038 0.0759 -0.0024 0.1956 0.0017 -0.8000 0.0005 -0.0028 -0.0157 -0.0096 0.0061 0.0300 42. (0.01476) BD*( 1) C 2- C 3 ( 52.26%) 0.7229* C 2 s( 25.96%)p 2.85( 73.99%)d 0.00( 0.06%) 0.0000 -0.5093 0.0147 0.0022 0.6334 0.0069 0.5509 0.0062 -0.1875 -0.0003 -0.0191 0.0064 0.0064 -0.0027 0.0101 ( 47.74%) -0.6909* C 3 s( 29.77%)p 2.36( 70.19%)d 0.00( 0.04%) 0.0000 -0.5455 0.0117 0.0016 -0.5918 0.0054 -0.5540 0.0044 0.2113 0.0087 -0.0155 0.0030 0.0067 0.0010 0.0090 43. (0.01170) BD*( 1) C 2- H 15 ( 37.11%) 0.6092* C 2 s( 22.92%)p 3.36( 77.00%)d 0.00( 0.09%) 0.0000 -0.4787 -0.0073 -0.0017 0.1300 -0.0040 -0.7434 -0.0039 -0.4473 0.0169 0.0066 0.0045 -0.0229 0.0164 0.0023 ( 62.89%) -0.7930* H 15 s(100.00%) -1.0000 -0.0022 44. (0.00983) BD*( 1) C 2- H 16 ( 36.78%) 0.6064* C 2 s( 23.08%)p 3.33( 76.84%)d 0.00( 0.09%) 0.0000 -0.4804 -0.0051 -0.0019 0.0387 0.0019 -0.1975 -0.0150 0.8530 -0.0047 -0.0001 -0.0022 0.0100 0.0004 -0.0274 ( 63.22%) -0.7951* H 16 s(100.00%) -1.0000 -0.0010 45. (0.02173) BD*( 1) C 3- C 4 ( 50.61%) 0.7114* C 3 s( 28.33%)p 2.53( 71.59%)d 0.00( 0.08%) 0.0000 -0.5320 0.0187 0.0010 0.7896 0.0146 -0.2984 -0.0037 0.0549 0.0075 0.0147 -0.0001 -0.0002 -0.0199 0.0124 ( 49.39%) -0.7028* C 4 s( 34.05%)p 1.94( 65.90%)d 0.00( 0.06%) 0.0000 -0.5835 -0.0008 0.0000 -0.7801 0.0097 0.2222 0.0040 0.0292 -0.0007 0.0102 0.0006 -0.0003 -0.0168 0.0130 46. (0.01390) BD*( 1) C 3- H 13 ( 35.01%) 0.5917* C 3 s( 22.64%)p 3.41( 77.28%)d 0.00( 0.08%) 0.0000 -0.4757 -0.0093 -0.0014 -0.0762 -0.0087 0.7324 -0.0081 0.4800 -0.0036 -0.0009 -0.0052 -0.0207 0.0187 0.0043 ( 64.99%) -0.8061* H 13 s(100.00%) -1.0000 -0.0024 47. (0.01726) BD*( 1) C 3- H 14 ( 33.59%) 0.5796* C 3 s( 19.34%)p 4.17( 80.57%)d 0.00( 0.10%) 0.0000 -0.4393 -0.0182 -0.0011 -0.1390 -0.0081 0.2567 0.0058 -0.8487 0.0089 0.0014 0.0051 0.0124 0.0018 -0.0278 ( 66.41%) -0.8149* H 14 s(100.00%) -1.0000 -0.0056 48. (0.01609) BD*( 1) C 4- C 5 ( 48.63%) 0.6973* C 4 s( 32.88%)p 2.04( 67.06%)d 0.00( 0.06%) 0.0000 0.5734 -0.0016 -0.0004 -0.2042 -0.0030 0.7926 -0.0028 -0.0275 0.0003 -0.0103 0.0009 -0.0011 -0.0169 -0.0129 ( 51.37%) -0.7168* C 5 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.08%) 0.0000 0.5307 -0.0154 0.0018 0.1915 -0.0049 -0.8244 -0.0207 0.0200 -0.0002 -0.0132 0.0008 -0.0016 -0.0223 -0.0132 49. (0.01277) BD*( 1) C 4- C 9 ( 48.50%) 0.6964* C 4 s( 33.01%)p 2.03( 66.93%)d 0.00( 0.06%) 0.0000 0.5746 -0.0001 0.0003 -0.5889 -0.0002 -0.5656 0.0061 0.0503 -0.0007 0.0196 -0.0015 -0.0019 0.0001 -0.0128 ( 51.50%) -0.7177* C 9 s( 28.34%)p 2.53( 71.57%)d 0.00( 0.08%) 0.0000 0.5322 -0.0156 -0.0013 0.6278 0.0153 0.5668 0.0103 0.0037 0.0048 0.0260 -0.0015 -0.0017 0.0011 -0.0128 50. (0.00560) BD*( 1) C 5- H 6 ( 35.73%) 0.5978* C 5 s( 26.24%)p 2.81( 73.69%)d 0.00( 0.08%) 0.0000 -0.5122 0.0003 0.0007 0.8477 -0.0130 -0.1315 -0.0189 0.0235 0.0017 0.0032 -0.0006 -0.0005 -0.0227 0.0153 ( 64.27%) -0.8017* H 6 s(100.00%) -1.0000 -0.0009 51. (0.00438) BD*( 1) C 5- H 7 ( 34.88%) 0.5906* C 5 s( 22.38%)p 3.46( 77.53%)d 0.00( 0.09%) 0.0000 -0.4730 -0.0070 0.0004 -0.3274 0.0190 -0.3971 -0.0158 -0.7140 0.0032 -0.0084 -0.0213 -0.0099 -0.0011 -0.0158 ( 65.12%) -0.8070* H 7 s(100.00%) -1.0000 -0.0002 52. (0.00524) BD*( 1) C 5- H 8 ( 35.09%) 0.5924* C 5 s( 23.18%)p 3.31( 76.73%)d 0.00( 0.08%) 0.0000 -0.4814 -0.0058 0.0004 -0.3686 0.0211 -0.3778 -0.0152 0.6986 -0.0016 -0.0093 0.0225 0.0092 -0.0020 -0.0127 ( 64.91%) -0.8057* H 8 s(100.00%) -1.0000 -0.0003 53. (0.00533) BD*( 1) C 9- H 10 ( 35.27%) 0.5939* C 9 s( 24.04%)p 3.16( 75.88%)d 0.00( 0.08%) 0.0000 -0.4903 -0.0039 -0.0004 0.6217 0.0011 -0.2258 0.0244 -0.5663 0.0003 0.0120 0.0187 -0.0154 -0.0090 -0.0017 ( 64.73%) -0.8046* H 10 s(100.00%) -1.0000 -0.0008 54. (0.00392) BD*( 1) C 9- H 11 ( 34.79%) 0.5898* C 9 s( 21.57%)p 3.63( 78.34%)d 0.00( 0.09%) 0.0000 -0.4644 -0.0079 -0.0003 0.3714 0.0084 0.0181 0.0187 0.8029 -0.0066 0.0011 -0.0133 0.0092 -0.0036 -0.0255 ( 65.21%) -0.8075* H 11 s(100.00%) -1.0000 -0.0002 55. (0.00589) BD*( 1) C 9- H 12 ( 35.86%) 0.5988* C 9 s( 26.04%)p 2.84( 73.88%)d 0.00( 0.08%) 0.0000 -0.5103 -0.0011 -0.0005 -0.2815 0.0237 0.7909 -0.0008 -0.1828 -0.0022 0.0168 -0.0052 0.0070 0.0148 0.0140 ( 64.14%) -0.8009* H 12 s(100.00%) -1.0000 -0.0009 56. (0.00543) BD*( 1) C 17- H 18 ( 37.98%) 0.6163* C 17 s( 23.62%)p 3.23( 76.30%)d 0.00( 0.09%) 0.0000 -0.4860 -0.0003 -0.0010 -0.7916 -0.0041 0.2886 -0.0183 -0.2294 0.0035 0.0166 -0.0117 0.0058 -0.0169 0.0120 ( 62.02%) -0.7875* H 18 s(100.00%) -1.0000 -0.0006 57. (0.00695) BD*( 1) C 17- H 19 ( 37.88%) 0.6155* C 17 s( 23.80%)p 3.20( 76.12%)d 0.00( 0.09%) 0.0000 -0.4878 -0.0014 -0.0011 -0.0374 -0.0139 -0.2637 -0.0127 0.8306 -0.0023 -0.0008 0.0004 0.0132 0.0016 -0.0265 ( 62.12%) -0.7881* H 19 s(100.00%) -1.0000 -0.0008 58. (0.00593) BD*( 1) C 17- H 20 ( 37.88%) 0.6155* C 17 s( 23.88%)p 3.18( 76.03%)d 0.00( 0.09%) 0.0000 -0.4887 -0.0004 -0.0010 0.1926 -0.0168 -0.6896 -0.0050 -0.4973 0.0050 0.0096 0.0081 -0.0227 0.0137 0.0000 ( 62.12%) -0.7881* H 20 s(100.00%) -1.0000 -0.0010 59. (0.00590) BD*( 1) C 21- H 22 ( 37.86%) 0.6153* C 21 s( 23.52%)p 3.25( 76.40%)d 0.00( 0.09%) 0.0000 -0.4849 -0.0006 -0.0011 -0.8017 0.0045 0.2719 0.0134 -0.2168 0.0131 0.0135 -0.0131 0.0033 -0.0198 0.0112 ( 62.14%) -0.7883* H 22 s(100.00%) -1.0000 -0.0008 60. (0.00603) BD*( 1) C 21- H 23 ( 38.05%) 0.6168* C 21 s( 23.99%)p 3.16( 75.92%)d 0.00( 0.09%) 0.0000 -0.4898 0.0000 -0.0010 0.5562 -0.0131 0.6558 0.0106 -0.1392 0.0099 -0.0246 0.0065 0.0063 0.0030 0.0131 ( 61.95%) -0.7871* H 23 s(100.00%) -1.0000 -0.0007 61. (0.00674) BD*( 1) C 21- H 24 ( 37.69%) 0.6139* C 21 s( 23.85%)p 3.19( 76.06%)d 0.00( 0.09%) 0.0000 -0.4884 -0.0006 -0.0010 0.0020 -0.0052 -0.1857 0.0164 0.8519 0.0057 0.0005 -0.0004 0.0126 0.0021 -0.0266 ( 62.31%) -0.7894* H 24 s(100.00%) -1.0000 -0.0008 62. (0.00708) BD*( 1) O 25- H 26 ( 25.09%) 0.5009* O 25 s( 20.34%)p 3.91( 79.47%)d 0.01( 0.19%) 0.0000 -0.4506 0.0188 -0.0023 -0.7318 -0.0067 0.4227 0.0132 -0.2816 -0.0318 0.0306 -0.0014 0.0021 -0.0236 0.0199 ( 74.91%) -0.8655* H 26 s(100.00%) -1.0000 0.0037 63. (0.00707) RY ( 1) C 1 s( 8.21%)p11.00( 90.25%)d 0.19( 1.54%) 0.0000 0.0172 0.2847 0.0267 0.0044 0.5068 -0.0005 0.1245 0.0223 -0.7935 0.0137 -0.1064 -0.0138 -0.0018 0.0608 64. (0.00383) RY ( 2) C 1 s( 0.12%)p99.99( 91.26%)d70.22( 8.62%) 0.0000 -0.0079 0.0268 -0.0211 0.0080 0.2827 -0.0039 0.8505 -0.0025 0.3306 -0.0182 -0.1061 -0.2218 -0.0903 -0.1314 65. (0.00160) RY ( 3) C 1 s( 0.04%)p99.99( 87.41%)d99.99( 12.55%) 0.0000 -0.0128 -0.0080 0.0147 -0.0002 0.7039 -0.0061 -0.4811 0.0030 0.3835 0.0491 -0.2079 -0.1336 -0.0030 -0.2489 66. (0.00124) RY ( 4) C 1 s( 0.10%)p99.99( 13.53%)d99.99( 86.38%) 0.0000 -0.0054 0.0295 -0.0074 0.0096 0.2954 0.0167 0.0983 0.0083 0.1947 -0.3457 0.1765 0.7841 0.0647 0.3068 67. (0.00099) RY ( 5) C 1 s( 1.60%)p 1.69( 2.70%)d59.96( 95.70%) 0.0000 -0.0048 0.1262 -0.0021 -0.0131 -0.0502 0.0126 -0.0265 -0.0323 0.1498 0.2459 -0.6083 -0.0487 -0.0829 0.7192 68. (0.00074) RY ( 6) C 1 s( 8.84%)p 0.62( 5.44%)d 9.70( 85.72%) 0.0000 0.0023 0.2971 0.0110 -0.0128 -0.2244 -0.0058 0.0509 0.0354 -0.0050 0.2243 -0.5125 0.4978 -0.0323 -0.5435 69. (0.00048) RY ( 7) C 1 s( 1.30%)p 0.41( 0.53%)d75.27( 98.17%) 0.0000 0.0000 0.1141 0.0053 -0.0167 0.0343 0.0080 -0.0563 0.0027 0.0244 0.2284 0.2679 0.0912 -0.9213 0.0233 70. (0.00036) RY ( 8) C 1 s( 0.14%)p19.76( 2.76%)d99.99( 97.11%) 0.0000 0.0014 -0.0170 0.0332 0.0064 -0.1281 0.0130 -0.0809 0.0025 -0.0662 -0.8320 -0.3720 -0.1511 -0.3348 -0.0740 71. (0.00009) RY ( 9) C 1 s( 87.87%)p 0.04( 3.66%)d 0.10( 8.47%) 72. (0.00005) RY (10) C 1 s( 91.80%)p 0.03( 2.80%)d 0.06( 5.40%) 73. (0.00488) RY ( 1) C 2 s( 0.00%)p 1.00( 95.67%)d 0.05( 4.32%) 0.0000 -0.0005 0.0042 0.0051 0.0059 0.1285 -0.0133 -0.3393 -0.0202 -0.9080 -0.0324 -0.0316 0.1474 -0.0797 -0.1145 74. (0.00261) RY ( 2) C 2 s( 1.69%)p55.46( 93.98%)d 2.55( 4.33%) 0.0000 -0.0022 0.1295 -0.0136 -0.0023 -0.9571 0.0031 -0.1366 -0.0018 -0.0707 -0.1945 0.0512 0.0339 0.0208 -0.0347 75. (0.00194) RY ( 3) C 2 s( 8.42%)p 9.68( 81.45%)d 1.20( 10.13%) 0.0000 0.0119 0.2887 -0.0258 0.0048 0.1513 -0.0029 -0.8218 -0.0020 0.3409 -0.1512 -0.0095 -0.0379 -0.2621 0.0910 76. (0.00071) RY ( 4) C 2 s( 87.95%)p 0.12( 10.47%)d 0.02( 1.59%) 0.0000 0.0003 0.9362 -0.0555 -0.0085 0.0958 -0.0162 0.2955 0.0043 -0.0884 0.0148 0.0793 -0.0205 0.0097 -0.0940 77. (0.00019) RY ( 5) C 2 s( 2.25%)p 3.53( 7.95%)d39.93( 89.80%) 0.0000 -0.0046 0.0075 0.1497 -0.0022 -0.0016 -0.0185 0.2485 0.0161 -0.1308 -0.4186 -0.3883 -0.2782 -0.4842 0.5101 78. (0.00014) RY ( 6) C 2 s( 2.02%)p 0.48( 0.97%)d47.97( 97.01%) 0.0000 -0.0025 -0.0421 0.1358 0.0009 -0.0431 -0.0077 0.0556 0.0107 -0.0677 0.2629 0.7815 0.0221 -0.4088 0.3501 79. (0.00006) RY ( 7) C 2 s( 14.74%)p 0.32( 4.78%)d 5.46( 80.48%) 80. (0.00002) RY ( 8) C 2 s( 0.41%)p 1.51( 0.61%)d99.99( 98.98%) 81. (0.00002) RY ( 9) C 2 s( 2.84%)p 0.98( 2.79%)d33.22( 94.37%) 82. (0.00001) RY (10) C 2 s( 79.66%)p 0.02( 1.63%)d 0.23( 18.71%) 83. (0.00419) RY ( 1) C 3 s( 0.05%)p99.99( 95.45%)d84.32( 4.50%) 0.0000 -0.0042 0.0219 -0.0058 -0.0007 -0.5488 -0.0187 -0.7483 -0.0098 -0.3048 0.1300 -0.0579 -0.1018 0.1101 0.0472 84. (0.00265) RY ( 2) C 3 s( 9.65%)p 8.67( 83.74%)d 0.68( 6.61%) 0.0000 -0.0025 0.3091 -0.0310 0.0026 -0.7211 0.0034 0.5506 0.0024 -0.1193 -0.0164 0.0596 -0.0290 -0.2427 0.0499 85. (0.00157) RY ( 3) C 3 s( 0.38%)p99.99( 80.74%)d49.68( 18.88%) 0.0000 -0.0078 0.0603 -0.0099 -0.0025 0.2952 -0.0008 0.1654 -0.0205 -0.8321 -0.1631 -0.1967 -0.2550 0.0275 0.2402 86. (0.00021) RY ( 4) C 3 s( 7.47%)p 1.21( 9.05%)d11.18( 83.48%) 0.0000 0.0030 0.2696 0.0448 -0.0274 0.1817 0.0245 -0.2073 -0.0076 0.1145 0.2323 -0.3475 -0.0112 -0.7872 0.2009 87. (0.00018) RY ( 5) C 3 s( 84.75%)p 0.06( 5.03%)d 0.12( 10.22%) 0.0000 0.0043 0.8360 -0.3855 -0.0060 0.1901 0.0155 -0.1063 -0.0105 0.0492 0.0255 0.0984 0.0348 0.2788 -0.1137 88. (0.00009) RY ( 6) C 3 s( 2.53%)p 2.18( 5.50%)d36.39( 91.97%) 89. (0.00005) RY ( 7) C 3 s( 0.95%)p 7.77( 7.40%)d96.29( 91.65%) 90. (0.00003) RY ( 8) C 3 s( 0.04%)p99.99( 11.84%)d99.99( 88.12%) 91. (0.00001) RY ( 9) C 3 s( 89.64%)p 0.00( 0.34%)d 0.11( 10.01%) 92. (0.00000) RY (10) C 3 s( 4.45%)p 0.29( 1.28%)d21.18( 94.27%) 93. (0.00312) RY ( 1) C 4 s( 0.03%)p99.99( 95.35%)d99.99( 4.61%) 0.0000 -0.0014 0.0127 -0.0122 -0.0073 -0.1006 -0.0097 -0.9698 0.0033 0.0530 -0.1671 0.0062 0.0143 -0.1340 -0.0049 94. (0.00211) RY ( 2) C 4 s( 0.10%)p99.99( 92.64%)d71.71( 7.26%) 0.0000 -0.0072 0.0295 0.0096 -0.0123 -0.9543 -0.0015 0.1239 -0.0028 0.0150 -0.2370 0.0150 0.0177 0.1261 -0.0009 95. (0.00068) RY ( 3) C 4 s( 0.04%)p 0.69( 0.03%)d99.99( 99.93%) 0.0000 -0.0033 0.0206 0.0016 -0.0021 0.0055 0.0033 -0.0153 0.0035 0.0033 -0.0129 -0.9597 0.2197 0.1095 -0.1334 96. (0.00065) RY ( 4) C 4 s( 0.01%)p 1.00( 0.79%)d99.99( 99.20%) 0.0000 0.0016 0.0091 0.0002 -0.0035 0.0412 0.0012 0.0020 -0.0005 0.0785 -0.0109 0.2357 0.9608 0.1144 -0.0133 97. (0.00057) RY ( 5) C 4 s( 2.64%)p 2.19( 5.77%)d34.71( 91.59%) 0.0000 0.0007 0.1624 -0.0034 -0.0152 0.1010 0.0161 -0.1390 -0.0045 0.1663 0.0461 0.0773 -0.1495 0.9409 0.0153 98. (0.00050) RY ( 6) C 4 s( 52.12%)p 0.06( 3.28%)d 0.86( 44.61%) 0.0000 -0.0014 0.7216 0.0200 0.0115 -0.1659 0.0091 -0.0627 -0.0015 0.0331 0.6494 0.0005 0.0222 -0.1495 -0.0398 99. (0.00033) RY ( 7) C 4 s( 42.02%)p 0.18( 7.55%)d 1.20( 50.43%) 0.0000 -0.0010 0.6476 -0.0282 -0.0090 0.1968 -0.0124 0.1309 -0.0031 0.1394 -0.6932 0.0186 -0.0272 -0.1085 -0.1048 100. (0.00010) RY ( 8) C 4 s( 4.19%)p21.95( 92.05%)d 0.90( 3.76%) 101. (0.00001) RY ( 9) C 4 s( 10.79%)p 0.12( 1.32%)d 8.15( 87.89%) 102. (0.00001) RY (10) C 4 s( 88.12%)p 0.02( 1.34%)d 0.12( 10.54%) 103. (0.00296) RY ( 1) C 5 s( 0.41%)p99.99( 93.79%)d14.14( 5.80%) 0.0000 0.0105 0.0627 0.0074 0.0318 0.9330 0.0014 0.2571 -0.0009 -0.0173 -0.1948 0.0071 0.0098 0.1307 -0.0532 104. (0.00030) RY ( 2) C 5 s( 30.46%)p 2.11( 64.18%)d 0.18( 5.36%) 0.0000 -0.0126 0.5406 0.1101 -0.0039 -0.2540 -0.0299 0.7587 0.0007 0.0280 -0.1593 -0.0202 -0.0307 -0.1614 0.0285 105. (0.00018) RY ( 3) C 5 s( 0.02%)p99.99( 64.44%)d99.99( 35.55%) 0.0000 0.0025 -0.0064 0.0101 -0.0023 0.0428 0.0032 -0.0425 0.0109 0.8004 0.0117 -0.0141 -0.5934 -0.0321 0.0444 106. (0.00006) RY ( 4) C 5 s( 45.34%)p 0.58( 26.40%)d 0.62( 28.26%) 107. (0.00002) RY ( 5) C 5 s( 6.12%)p 3.05( 18.65%)d12.29( 75.23%) 108. (0.00001) RY ( 6) C 5 s( 14.91%)p 0.11( 1.70%)d 5.59( 83.39%) 109. (0.00000) RY ( 7) C 5 s( 15.96%)p 0.23( 3.68%)d 5.03( 80.36%) 110. (0.00000) RY ( 8) C 5 s( 36.80%)p 0.25( 9.30%)d 1.46( 53.90%) 111. (0.00000) RY ( 9) C 5 s( 1.16%)p13.87( 16.14%)d71.07( 82.69%) 112. (0.00000) RY (10) C 5 s( 48.83%)p 0.04( 2.04%)d 1.01( 49.13%) 113. (0.00058) RY ( 1) H 6 s(100.00%) -0.0009 1.0000 114. (0.00035) RY ( 1) H 7 s(100.00%) -0.0002 1.0000 115. (0.00040) RY ( 1) H 8 s(100.00%) -0.0003 1.0000 116. (0.00348) RY ( 1) C 9 s( 0.04%)p99.99( 95.05%)d99.99( 4.90%) 0.0000 0.0049 0.0197 -0.0050 -0.0195 -0.6547 0.0217 0.7218 0.0005 0.0049 0.0009 0.0247 -0.0282 -0.2159 -0.0317 117. (0.00027) RY ( 2) C 9 s( 18.14%)p 3.56( 64.62%)d 0.95( 17.24%) 0.0000 -0.0067 0.4164 -0.0890 0.0203 -0.4636 0.0126 -0.4306 -0.0039 -0.4953 0.1059 -0.3581 -0.1774 -0.0181 -0.0350 118. (0.00014) RY ( 3) C 9 s( 11.67%)p 4.87( 56.85%)d 2.70( 31.48%) 0.0000 -0.0097 0.3307 -0.0849 0.0129 -0.3428 0.0066 -0.3350 0.0154 0.5817 0.2738 0.3951 0.2477 -0.0428 0.1435 119. (0.00006) RY ( 4) C 9 s( 38.57%)p 0.60( 23.13%)d 0.99( 38.29%) 120. (0.00003) RY ( 5) C 9 s( 1.44%)p15.97( 23.02%)d52.40( 75.54%) 121. (0.00002) RY ( 6) C 9 s( 18.47%)p 0.76( 13.94%)d 3.66( 67.59%) 122. (0.00001) RY ( 7) C 9 s( 54.88%)p 0.12( 6.38%)d 0.71( 38.74%) 123. (0.00000) RY ( 8) C 9 s( 1.08%)p 9.71( 10.46%)d82.07( 88.46%) 124. (0.00000) RY ( 9) C 9 s( 42.08%)p 0.05( 1.94%)d 1.33( 55.97%) 125. (0.00000) RY (10) C 9 s( 13.63%)p 0.36( 4.93%)d 5.98( 81.44%) 126. (0.00053) RY ( 1) H 10 s(100.00%) -0.0008 1.0000 127. (0.00043) RY ( 1) H 11 s(100.00%) -0.0002 1.0000 128. (0.00053) RY ( 1) H 12 s(100.00%) -0.0009 1.0000 129. (0.00100) RY ( 1) H 13 s(100.00%) -0.0024 1.0000 130. (0.00211) RY ( 1) H 14 s(100.00%) -0.0056 1.0000 131. (0.00168) RY ( 1) H 15 s(100.00%) -0.0022 1.0000 132. (0.00084) RY ( 1) H 16 s(100.00%) -0.0010 1.0000 133. (0.00246) RY ( 1) C 17 s( 0.54%)p99.99( 90.02%)d17.38( 9.43%) 0.0000 0.0002 0.0736 0.0035 -0.0158 -0.6262 0.0130 0.6835 0.0041 0.2015 -0.0019 0.0061 -0.0894 0.2923 -0.0295 134. (0.00199) RY ( 2) C 17 s( 5.74%)p16.06( 92.18%)d 0.36( 2.08%) 0.0000 -0.0079 0.2391 -0.0137 0.0088 0.3131 0.0044 -0.0090 0.0077 0.9075 0.0497 -0.0698 -0.1122 -0.0244 0.0176 135. (0.00058) RY ( 3) C 17 s( 57.24%)p 0.62( 35.24%)d 0.13( 7.51%) 0.0000 -0.0102 0.7565 -0.0051 -0.0068 0.3586 -0.0097 0.3700 -0.0035 -0.2947 0.1276 0.1136 0.1773 -0.0428 -0.1127 136. (0.00021) RY ( 4) C 17 s( 0.14%)p99.99( 15.54%)d99.99( 84.31%) 0.0000 -0.0084 -0.0207 0.0306 -0.0024 0.2296 -0.0105 0.2573 0.0252 -0.1892 -0.0464 -0.4688 -0.5842 -0.0910 0.5212 137. (0.00005) RY ( 5) C 17 s( 37.96%)p 1.33( 50.46%)d 0.30( 11.57%) 138. (0.00002) RY ( 6) C 17 s( 1.31%)p 2.36( 3.08%)d73.21( 95.61%) 139. (0.00001) RY ( 7) C 17 s( 0.72%)p 2.22( 1.60%)d99.99( 97.69%) 140. (0.00001) RY ( 8) C 17 s( 3.24%)p 0.67( 2.17%)d29.24( 94.59%) 141. (0.00000) RY ( 9) C 17 s( 9.48%)p 0.63( 5.99%)d 8.91( 84.53%) 142. (0.00000) RY (10) C 17 s( 83.68%)p 0.05( 3.97%)d 0.15( 12.35%) 143. (0.00097) RY ( 1) H 18 s(100.00%) -0.0006 1.0000 144. (0.00084) RY ( 1) H 19 s(100.00%) -0.0008 1.0000 145. (0.00120) RY ( 1) H 20 s(100.00%) -0.0010 1.0000 146. (0.00219) RY ( 1) C 21 s( 0.01%)p99.99( 89.77%)d99.99( 10.21%) 0.0000 -0.0016 0.0114 -0.0010 0.0207 0.9133 0.0039 0.2278 0.0002 0.1058 0.2665 0.0574 0.0380 -0.1624 0.0052 147. (0.00201) RY ( 2) C 21 s( 9.92%)p 8.84( 87.75%)d 0.23( 2.32%) 0.0000 -0.0087 0.3149 -0.0051 0.0019 0.1021 -0.0099 -0.6468 0.0040 0.6698 -0.0632 -0.0365 0.0712 0.0289 0.1095 148. (0.00048) RY ( 3) C 21 s( 52.29%)p 0.82( 42.69%)d 0.10( 5.02%) 0.0000 -0.0108 0.7230 -0.0001 -0.0029 0.1104 0.0122 -0.2655 0.0022 -0.5866 -0.0455 0.0060 0.0128 -0.1566 -0.1529 149. (0.00021) RY ( 4) C 21 s( 0.26%)p39.90( 10.51%)d99.99( 89.22%) 0.0000 0.0068 0.0411 -0.0300 -0.0011 -0.0719 0.0041 0.1385 -0.0253 0.2830 -0.1585 0.1931 -0.0818 -0.2615 -0.8688 150. (0.00007) RY ( 5) C 21 s( 37.35%)p 1.49( 55.63%)d 0.19( 7.02%) 151. (0.00001) RY ( 6) C 21 s( 3.47%)p 1.24( 4.29%)d26.59( 92.24%) 152. (0.00001) RY ( 7) C 21 s( 4.51%)p 0.23( 1.05%)d20.92( 94.43%) 153. (0.00001) RY ( 8) C 21 s( 0.51%)p 7.32( 3.72%)d99.99( 95.77%) 154. (0.00000) RY ( 9) C 21 s( 2.96%)p 0.77( 2.27%)d32.06( 94.77%) 155. (0.00000) RY (10) C 21 s( 88.77%)p 0.03( 2.57%)d 0.10( 8.66%) 156. (0.00096) RY ( 1) H 22 s(100.00%) -0.0008 1.0000 157. (0.00108) RY ( 1) H 23 s(100.00%) -0.0007 1.0000 158. (0.00083) RY ( 1) H 24 s(100.00%) -0.0008 1.0000 159. (0.00172) RY ( 1) O 25 s( 0.00%)p 1.00( 93.80%)d 0.07( 6.20%) 0.0000 -0.0002 0.0015 -0.0014 -0.0047 -0.3834 -0.0039 -0.8582 -0.0020 -0.2331 -0.0799 0.0806 0.1946 0.0404 0.0984 160. (0.00134) RY ( 2) O 25 s( 21.19%)p 3.08( 65.18%)d 0.64( 13.63%) 0.0000 0.0020 0.4598 0.0224 0.0082 0.7410 -0.0020 -0.3011 0.0024 -0.1098 0.1114 -0.3100 0.1621 -0.0258 0.0292 161. (0.00036) RY ( 3) O 25 s( 54.41%)p 0.80( 43.66%)d 0.04( 1.93%) 0.0000 -0.0069 0.7254 0.1339 0.0008 -0.3193 -0.0003 -0.0153 -0.0037 0.5783 -0.0109 0.0865 -0.0850 0.0345 0.0573 162. (0.00003) RY ( 4) O 25 s( 15.51%)p 2.62( 40.71%)d 2.82( 43.78%) 163. (0.00001) RY ( 5) O 25 s( 11.71%)p 0.58( 6.80%)d 6.96( 81.49%) 164. (0.00001) RY ( 6) O 25 s( 5.26%)p 3.08( 16.17%)d14.95( 78.57%) 165. (0.00001) RY ( 7) O 25 s( 4.04%)p 1.70( 6.88%)d22.06( 89.08%) 166. (0.00000) RY ( 8) O 25 s( 75.14%)p 0.02( 1.25%)d 0.31( 23.61%) 167. (0.00000) RY ( 9) O 25 s( 10.11%)p 2.10( 21.26%)d 6.79( 68.62%) 168. (0.00000) RY (10) O 25 s( 2.66%)p 1.77( 4.72%)d34.83( 92.62%) 169. (0.00128) RY ( 1) H 26 s(100.00%) 0.0037 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 =============================================================================== 10. LP ( 1) O 25 -- -- 47.8 136.7 -- -- -- -- 11. LP ( 2) O 25 -- -- 97.7 236.9 -- -- -- -- 12. BD ( 1) C 1- C 2 103.2 158.6 -- -- -- 76.7 337.5 1.1 13. BD ( 1) C 1- C 17 96.8 46.7 95.6 46.4 1.2 -- -- -- 14. BD ( 1) C 1- C 21 122.8 286.9 121.8 285.9 1.4 -- -- -- 15. BD ( 1) C 1- O 25 14.6 254.4 14.8 261.4 1.8 165.3 67.1 1.9 16. BD ( 1) C 2- C 3 76.9 221.5 -- -- -- 104.4 43.9 2.6 19. BD ( 1) C 3- C 4 90.5 162.5 93.1 160.5 3.3 91.6 343.2 2.2 20. BD ( 1) C 3- H 13 120.0 273.9 122.6 274.6 2.6 -- -- -- 23. BD ( 1) C 4- C 9 88.1 223.4 86.6 223.9 1.6 90.2 42.5 1.9 25. BD ( 1) C 5- H 7 36.8 48.4 35.7 49.2 1.2 -- -- -- 26. BD ( 1) C 5- H 8 141.3 44.2 142.8 44.6 1.5 -- -- -- 27. BD ( 1) C 9- H 10 51.6 159.1 49.9 159.2 1.7 -- -- -- 36. BD ( 1) O 25- H 26 75.1 330.6 71.7 330.0 3.4 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 10. LP ( 1) O 25 38. BD*( 1) C 1- C 2 0.97 0.86 0.026 10. LP ( 1) O 25 40. BD*( 1) C 1- C 21 3.07 0.87 0.046 10. LP ( 1) O 25 47. BD*( 1) C 3- H 14 0.52 0.88 0.019 10. LP ( 1) O 25 63. RY ( 1) C 1 3.11 1.43 0.060 11. LP ( 2) O 25 38. BD*( 1) C 1- C 2 0.55 0.67 0.017 11. LP ( 2) O 25 39. BD*( 1) C 1- C 17 7.22 0.69 0.063 11. LP ( 2) O 25 40. BD*( 1) C 1- C 21 2.76 0.68 0.039 11. LP ( 2) O 25 47. BD*( 1) C 3- H 14 0.74 0.69 0.020 11. LP ( 2) O 25 57. BD*( 1) C 17- H 19 1.00 0.77 0.025 11. LP ( 2) O 25 66. RY ( 4) C 1 0.77 2.36 0.038 12. BD ( 1) C 1- C 2 42. BD*( 1) C 2- C 3 0.66 0.89 0.022 12. BD ( 1) C 1- C 2 43. BD*( 1) C 2- H 15 0.60 0.97 0.022 12. BD ( 1) C 1- C 2 44. BD*( 1) C 2- H 16 0.57 0.97 0.021 12. BD ( 1) C 1- C 2 45. BD*( 1) C 3- C 4 2.33 0.95 0.042 12. BD ( 1) C 1- C 2 56. BD*( 1) C 17- H 18 1.39 0.98 0.033 12. BD ( 1) C 1- C 2 59. BD*( 1) C 21- H 22 1.39 0.98 0.033 12. BD ( 1) C 1- C 2 62. BD*( 1) O 25- H 26 1.85 0.97 0.038 12. BD ( 1) C 1- C 2 84. RY ( 2) C 3 1.31 1.43 0.039 12. BD ( 1) C 1- C 2 133. RY ( 1) C 17 0.66 1.42 0.027 12. BD ( 1) C 1- C 2 146. RY ( 1) C 21 0.60 1.43 0.026 12. BD ( 1) C 1- C 2 160. RY ( 2) O 25 0.87 1.86 0.036 13. BD ( 1) C 1- C 17 38. BD*( 1) C 1- C 2 0.60 0.89 0.021 13. BD ( 1) C 1- C 17 42. BD*( 1) C 2- C 3 2.27 0.89 0.040 13. BD ( 1) C 1- C 17 60. BD*( 1) C 21- H 23 1.60 0.98 0.035 13. BD ( 1) C 1- C 17 74. RY ( 2) C 2 0.82 1.40 0.030 13. BD ( 1) C 1- C 17 75. RY ( 3) C 2 0.64 1.42 0.027 13. BD ( 1) C 1- C 17 146. RY ( 1) C 21 0.62 1.43 0.027 13. BD ( 1) C 1- C 17 147. RY ( 2) C 21 0.60 1.36 0.025 13. BD ( 1) C 1- C 17 159. RY ( 1) O 25 0.64 1.57 0.028 14. BD ( 1) C 1- C 21 38. BD*( 1) C 1- C 2 0.50 0.89 0.019 14. BD ( 1) C 1- C 21 43. BD*( 1) C 2- H 15 1.37 0.97 0.033 14. BD ( 1) C 1- C 21 58. BD*( 1) C 17- H 20 1.50 0.99 0.034 14. BD ( 1) C 1- C 21 73. RY ( 1) C 2 1.10 1.58 0.037 14. BD ( 1) C 1- C 21 133. RY ( 1) C 17 0.80 1.42 0.030 15. BD ( 1) C 1- O 25 44. BD*( 1) C 2- H 16 1.28 1.16 0.034 15. BD ( 1) C 1- O 25 57. BD*( 1) C 17- H 19 1.06 1.17 0.031 15. BD ( 1) C 1- O 25 61. BD*( 1) C 21- H 24 1.02 1.17 0.031 16. BD ( 1) C 2- C 3 39. BD*( 1) C 1- C 17 1.43 0.92 0.032 16. BD ( 1) C 2- C 3 45. BD*( 1) C 3- C 4 0.76 0.97 0.024 16. BD ( 1) C 2- C 3 46. BD*( 1) C 3- H 13 0.71 0.96 0.023 16. BD ( 1) C 2- C 3 47. BD*( 1) C 3- H 14 0.78 0.93 0.024 16. BD ( 1) C 2- C 3 49. BD*( 1) C 4- C 9 2.07 0.94 0.039 16. BD ( 1) C 2- C 3 64. RY ( 2) C 1 0.56 1.52 0.026 16. BD ( 1) C 2- C 3 93. RY ( 1) C 4 1.51 1.51 0.043 17. BD ( 1) C 2- H 15 40. BD*( 1) C 1- C 21 3.08 0.85 0.046 17. BD ( 1) C 2- H 15 46. BD*( 1) C 3- H 13 3.02 0.89 0.046 17. BD ( 1) C 2- H 15 85. RY ( 3) C 3 0.58 1.51 0.026 18. BD ( 1) C 2- H 16 41. BD*( 1) C 1- O 25 3.59 0.76 0.047 18. BD ( 1) C 2- H 16 47. BD*( 1) C 3- H 14 2.68 0.86 0.043 18. BD ( 1) C 2- H 16 85. RY ( 3) C 3 0.68 1.51 0.029 19. BD ( 1) C 3- C 4 38. BD*( 1) C 1- C 2 0.96 1.00 0.028 19. BD ( 1) C 3- C 4 42. BD*( 1) C 2- C 3 0.90 1.00 0.027 19. BD ( 1) C 3- C 4 46. BD*( 1) C 3- H 13 0.56 1.05 0.022 19. BD ( 1) C 3- C 4 50. BD*( 1) C 5- H 6 1.18 1.08 0.032 19. BD ( 1) C 3- C 4 53. BD*( 1) C 9- H 10 0.72 1.06 0.025 19. BD ( 1) C 3- C 4 75. RY ( 3) C 2 0.50 1.53 0.025 19. BD ( 1) C 3- C 4 103. RY ( 1) C 5 0.80 1.46 0.030 19. BD ( 1) C 3- C 4 116. RY ( 1) C 9 1.23 1.39 0.037 20. BD ( 1) C 3- H 13 37. LV ( 1) C 4 7.73 0.34 0.046 20. BD ( 1) C 3- H 13 43. BD*( 1) C 2- H 15 2.02 0.95 0.039 20. BD ( 1) C 3- H 13 48. BD*( 1) C 4- C 5 3.16 0.90 0.047 20. BD ( 1) C 3- H 13 73. RY ( 1) C 2 0.98 1.56 0.035 21. BD ( 1) C 3- H 14 37. LV ( 1) C 4 26.21 0.33 0.083 21. BD ( 1) C 3- H 14 44. BD*( 1) C 2- H 16 2.55 0.94 0.044 21. BD ( 1) C 3- H 14 48. BD*( 1) C 4- C 5 1.09 0.88 0.028 21. BD ( 1) C 3- H 14 73. RY ( 1) C 2 0.91 1.54 0.033 22. BD ( 1) C 4- C 5 46. BD*( 1) C 3- H 13 0.89 1.05 0.027 22. BD ( 1) C 4- C 5 55. BD*( 1) C 9- H 12 1.26 1.07 0.033 22. BD ( 1) C 4- C 5 83. RY ( 1) C 3 1.24 1.52 0.039 22. BD ( 1) C 4- C 5 116. RY ( 1) C 9 1.09 1.39 0.035 23. BD ( 1) C 4- C 9 42. BD*( 1) C 2- C 3 2.14 1.00 0.041 23. BD ( 1) C 4- C 9 45. BD*( 1) C 3- C 4 0.57 1.05 0.022 23. BD ( 1) C 4- C 9 52. BD*( 1) C 5- H 8 0.60 1.04 0.022 23. BD ( 1) C 4- C 9 83. RY ( 1) C 3 1.39 1.52 0.041 23. BD ( 1) C 4- C 9 103. RY ( 1) C 5 0.95 1.46 0.033 24. BD ( 1) C 5- H 6 45. BD*( 1) C 3- C 4 3.75 0.93 0.053 25. BD ( 1) C 5- H 7 37. LV ( 1) C 4 15.86 0.34 0.066 25. BD ( 1) C 5- H 7 49. BD*( 1) C 4- C 9 1.52 0.90 0.033 26. BD ( 1) C 5- H 8 37. LV ( 1) C 4 12.28 0.34 0.058 26. BD ( 1) C 5- H 8 49. BD*( 1) C 4- C 9 1.93 0.90 0.037 27. BD ( 1) C 9- H 10 37. LV ( 1) C 4 7.96 0.35 0.047 27. BD ( 1) C 9- H 10 45. BD*( 1) C 3- C 4 2.49 0.93 0.043 28. BD ( 1) C 9- H 11 37. LV ( 1) C 4 20.86 0.34 0.075 28. BD ( 1) C 9- H 11 45. BD*( 1) C 3- C 4 0.99 0.92 0.027 29. BD ( 1) C 9- H 12 37. LV ( 1) C 4 0.63 0.35 0.013 29. BD ( 1) C 9- H 12 48. BD*( 1) C 4- C 5 3.39 0.91 0.049 29. BD ( 1) C 9- H 12 94. RY ( 2) C 4 0.72 1.46 0.029 30. BD ( 1) C 17- H 18 38. BD*( 1) C 1- C 2 2.88 0.82 0.044 31. BD ( 1) C 17- H 19 41. BD*( 1) C 1- O 25 4.45 0.75 0.051 32. BD ( 1) C 17- H 20 40. BD*( 1) C 1- C 21 2.85 0.83 0.043 32. BD ( 1) C 17- H 20 41. BD*( 1) C 1- O 25 0.63 0.74 0.019 33. BD ( 1) C 21- H 22 38. BD*( 1) C 1- C 2 3.24 0.83 0.046 34. BD ( 1) C 21- H 23 39. BD*( 1) C 1- C 17 2.67 0.84 0.042 34. BD ( 1) C 21- H 23 41. BD*( 1) C 1- O 25 0.63 0.75 0.019 34. BD ( 1) C 21- H 23 63. RY ( 1) C 1 0.52 1.40 0.024 35. BD ( 1) C 21- H 24 41. BD*( 1) C 1- O 25 4.52 0.75 0.052 36. BD ( 1) O 25- H 26 38. BD*( 1) C 1- C 2 2.63 1.02 0.046 36. BD ( 1) O 25- H 26 63. RY ( 1) C 1 0.88 1.60 0.034 36. BD ( 1) O 25- H 26 67. RY ( 5) C 1 0.51 2.88 0.034 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H17O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.25541 2. CR ( 1) C 2 1.99999 -10.20680 3. CR ( 1) C 3 1.99999 -10.23758 4. CR ( 1) C 4 2.00000 -10.34144 5. CR ( 1) C 5 1.99999 -10.23192 6. CR ( 1) C 9 1.99999 -10.23162 7. CR ( 1) C 17 1.99999 -10.17779 8. CR ( 1) C 21 1.99999 -10.18077 9. CR ( 1) O 25 2.00000 -19.15280 10. LP ( 1) O 25 1.97579 -0.49959 63(v),40(v),38(v),47(r) 11. LP ( 2) O 25 1.95227 -0.31390 39(v),40(v),57(r),66(v) 47(r),38(v) 12. BD ( 1) C 1- C 2 1.97074 -0.52948 45(v),62(v),59(v),56(v) 84(v),160(v),42(g),133(v) 43(g),146(v),44(g) 13. BD ( 1) C 1- C 17 1.98167 -0.52619 42(v),60(v),74(v),159(v) 75(v),146(v),38(g),147(v) 14. BD ( 1) C 1- C 21 1.98403 -0.52944 58(v),43(v),73(v),133(v) 38(g) 15. BD ( 1) C 1- O 25 1.99042 -0.71858 44(v),57(v),61(v) 16. BD ( 1) C 2- C 3 1.97949 -0.55139 49(v),93(v),39(v),47(g) 45(g),46(g),64(v) 17. BD ( 1) C 2- H 15 1.97939 -0.47901 40(v),46(v),85(v) 18. BD ( 1) C 2- H 16 1.97545 -0.47949 41(v),47(v),85(v) 19. BD ( 1) C 3- C 4 1.98414 -0.63954 116(v),50(v),38(v),42(g) 103(v),53(v),46(g),75(v) 20. BD ( 1) C 3- H 13 1.94158 -0.50432 37(v),48(v),43(v),73(v) 21. BD ( 1) C 3- H 14 1.87497 -0.49162 37(v),44(v),48(v),73(v) 22. BD ( 1) C 4- C 5 1.98733 -0.63662 55(v),83(v),116(v),46(v) 23. BD ( 1) C 4- C 9 1.98681 -0.63556 42(v),83(v),103(v),52(v) 45(g) 24. BD ( 1) C 5- H 6 1.98844 -0.51371 45(v) 25. BD ( 1) C 5- H 7 1.92462 -0.50901 37(v),49(v) 26. BD ( 1) C 5- H 8 1.93852 -0.51014 37(v),49(v) 27. BD ( 1) C 9- H 10 1.95359 -0.51062 37(v),45(v) 28. BD ( 1) C 9- H 11 1.90936 -0.50567 37(v),45(v) 29. BD ( 1) C 9- H 12 1.98549 -0.51378 48(v),94(v),37(v) 30. BD ( 1) C 17- H 18 1.98793 -0.46561 38(v) 31. BD ( 1) C 17- H 19 1.98483 -0.46648 41(v) 32. BD ( 1) C 17- H 20 1.98892 -0.46448 40(v),41(v) 33. BD ( 1) C 21- H 22 1.98737 -0.46796 38(v) 34. BD ( 1) C 21- H 23 1.98856 -0.46987 39(v),41(v),63(v) 35. BD ( 1) C 21- H 24 1.98489 -0.46872 41(v) 36. BD ( 1) O 25- H 26 1.98891 -0.66387 38(v),63(v),67(v) ------ non-Lewis ---------------------------------- 37. LV ( 1) C 4 0.41874 -0.16525 38. BD*( 1) C 1- C 2 0.03137 0.35936 39. BD*( 1) C 1- C 17 0.02887 0.37302 40. BD*( 1) C 1- C 21 0.03024 0.36835 41. BD*( 1) C 1- O 25 0.04186 0.27887 42. BD*( 1) C 2- C 3 0.01476 0.36449 43. BD*( 1) C 2- H 15 0.01170 0.44090 44. BD*( 1) C 2- H 16 0.00983 0.44444 45. BD*( 1) C 3- C 4 0.02173 0.41692 46. BD*( 1) C 3- H 13 0.01390 0.41361 47. BD*( 1) C 3- H 14 0.01726 0.37617 48. BD*( 1) C 4- C 5 0.01609 0.39184 49. BD*( 1) C 4- C 9 0.01277 0.39284 50. BD*( 1) C 5- H 6 0.00560 0.43903 51. BD*( 1) C 5- H 7 0.00438 0.40006 52. BD*( 1) C 5- H 8 0.00524 0.40808 53. BD*( 1) C 9- H 10 0.00533 0.41893 54. BD*( 1) C 9- H 11 0.00392 0.39173 55. BD*( 1) C 9- H 12 0.00589 0.43562 56. BD*( 1) C 17- H 18 0.00543 0.45210 57. BD*( 1) C 17- H 19 0.00695 0.45264 58. BD*( 1) C 17- H 20 0.00593 0.45684 59. BD*( 1) C 21- H 22 0.00590 0.44855 60. BD*( 1) C 21- H 23 0.00603 0.45666 61. BD*( 1) C 21- H 24 0.00674 0.45234 62. BD*( 1) O 25- H 26 0.00708 0.43760 63. RY ( 1) C 1 0.00707 0.93444 64. RY ( 2) C 1 0.00383 0.97258 65. RY ( 3) C 1 0.00160 0.94381 66. RY ( 4) C 1 0.00124 2.04668 67. RY ( 5) C 1 0.00099 2.21654 68. RY ( 6) C 1 0.00074 2.12726 69. RY ( 7) C 1 0.00048 2.09735 70. RY ( 8) C 1 0.00036 2.06670 71. RY ( 9) C 1 0.00009 2.83653 72. RY (10) C 1 0.00005 3.16123 73. RY ( 1) C 2 0.00488 1.05137 74. RY ( 2) C 2 0.00261 0.86967 75. RY ( 3) C 2 0.00194 0.88968 76. RY ( 4) C 2 0.00071 1.45446 77. RY ( 5) C 2 0.00019 2.00758 78. RY ( 6) C 2 0.00014 1.97479 79. RY ( 7) C 2 0.00006 2.37767 80. RY ( 8) C 2 0.00002 1.98355 81. RY ( 9) C 2 0.00002 2.21812 82. RY (10) C 2 0.00001 3.74815 83. RY ( 1) C 3 0.00419 0.88067 84. RY ( 2) C 3 0.00265 0.90054 85. RY ( 3) C 3 0.00157 1.02648 86. RY ( 4) C 3 0.00021 1.95228 87. RY ( 5) C 3 0.00018 1.94735 88. RY ( 6) C 3 0.00009 1.89543 89. RY ( 7) C 3 0.00005 2.03323 90. RY ( 8) C 3 0.00003 1.87868 91. RY ( 9) C 3 0.00001 3.69920 92. RY (10) C 3 0.00000 2.04640 93. RY ( 1) C 4 0.00312 0.96113 94. RY ( 2) C 4 0.00211 0.94596 95. RY ( 3) C 4 0.00068 1.86312 96. RY ( 4) C 4 0.00065 1.81294 97. RY ( 5) C 4 0.00057 2.12372 98. RY ( 6) C 4 0.00050 1.74791 99. RY ( 7) C 4 0.00033 1.83534 100. RY ( 8) C 4 0.00010 0.79885 101. RY ( 9) C 4 0.00001 2.03658 102. RY (10) C 4 0.00001 3.67864 103. RY ( 1) C 5 0.00296 0.81958 104. RY ( 2) C 5 0.00030 0.87597 105. RY ( 3) C 5 0.00018 1.10392 106. RY ( 4) C 5 0.00006 1.97645 107. RY ( 5) C 5 0.00002 1.69722 108. RY ( 6) C 5 0.00001 2.28356 109. RY ( 7) C 5 0.00000 1.87650 110. RY ( 8) C 5 0.00000 1.90925 111. RY ( 9) C 5 0.00000 1.66009 112. RY (10) C 5 0.00000 3.13359 113. RY ( 1) H 6 0.00058 0.63790 114. RY ( 1) H 7 0.00035 0.67025 115. RY ( 1) H 8 0.00040 0.68284 116. RY ( 1) C 9 0.00348 0.75295 117. RY ( 2) C 9 0.00027 0.91919 118. RY ( 3) C 9 0.00014 1.16888 119. RY ( 4) C 9 0.00006 2.10927 120. RY ( 5) C 9 0.00003 1.71278 121. RY ( 6) C 9 0.00002 1.87920 122. RY ( 7) C 9 0.00001 1.87139 123. RY ( 8) C 9 0.00000 1.75924 124. RY ( 9) C 9 0.00000 2.99714 125. RY (10) C 9 0.00000 2.07769 126. RY ( 1) H 10 0.00053 0.64475 127. RY ( 1) H 11 0.00043 0.64807 128. RY ( 1) H 12 0.00053 0.64434 129. RY ( 1) H 13 0.00100 0.70199 130. RY ( 1) H 14 0.00211 0.70420 131. RY ( 1) H 15 0.00168 0.72739 132. RY ( 1) H 16 0.00084 0.67353 133. RY ( 1) C 17 0.00246 0.89471 134. RY ( 2) C 17 0.00199 0.80124 135. RY ( 3) C 17 0.00058 1.18119 136. RY ( 4) C 17 0.00021 1.84402 137. RY ( 5) C 17 0.00005 1.42172 138. RY ( 6) C 17 0.00002 1.92062 139. RY ( 7) C 17 0.00001 1.87600 140. RY ( 8) C 17 0.00001 2.11661 141. RY ( 9) C 17 0.00000 2.23583 142. RY (10) C 17 0.00000 3.54670 143. RY ( 1) H 18 0.00097 0.67418 144. RY ( 1) H 19 0.00084 0.67567 145. RY ( 1) H 20 0.00120 0.67845 146. RY ( 1) C 21 0.00219 0.90373 147. RY ( 2) C 21 0.00201 0.83615 148. RY ( 3) C 21 0.00048 1.07376 149. RY ( 4) C 21 0.00021 1.90552 150. RY ( 5) C 21 0.00007 1.14947 151. RY ( 6) C 21 0.00001 1.93929 152. RY ( 7) C 21 0.00001 2.07668 153. RY ( 8) C 21 0.00001 1.97756 154. RY ( 9) C 21 0.00000 2.11549 155. RY (10) C 21 0.00000 3.80197 156. RY ( 1) H 22 0.00096 0.67682 157. RY ( 1) H 23 0.00108 0.71056 158. RY ( 1) H 24 0.00083 0.67194 159. RY ( 1) O 25 0.00172 1.04483 160. RY ( 2) O 25 0.00134 1.32732 161. RY ( 3) O 25 0.00036 1.72686 162. RY ( 4) O 25 0.00003 1.50766 163. RY ( 5) O 25 0.00001 2.06669 164. RY ( 6) O 25 0.00001 1.84158 165. RY ( 7) O 25 0.00001 2.02533 166. RY ( 8) O 25 0.00000 3.30144 167. RY ( 9) O 25 0.00000 2.08425 168. RY (10) O 25 0.00000 2.30222 169. RY ( 1) H 26 0.00128 0.67931 ------------------------------- Total Lewis 71.17544 ( 98.8548%) Valence non-Lewis 0.74353 ( 1.0327%) Rydberg non-Lewis 0.08103 ( 0.1125%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 25 2 END BOND S 1 2 S 1 17 S 1 21 S 1 25 S 2 3 S 2 15 S 2 16 S 3 4 S 3 13 S 3 14 S 4 5 S 4 9 S 5 6 S 5 7 S 5 8 S 9 10 S 9 11 S 9 12 S 17 18 S 17 19 S 17 20 S 21 22 S 21 23 S 21 24 S 25 26 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 0.06987302 2 2 0 44 0 1.022 1.000 2 32/39 0.06472296 37 48 -6 172 0 0.237 0.106 3 54/187 0.06411750 48 195 -20 132 0 0.122 0.026 QPNRT(54/187): D(0)=0.06989271; D(w)=0.06411750; dbmax=0.122; dbrms=0.026 Timing(sec): search=5.40; Gram matrix=0.89; minimize=0.06; other=0.26 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 1 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 0 3. C 0 1 0 2 0 0 0 0 0 0 0 0 1 0 0 0 0 4. C 0 0 2 0 1 0 0 0 1 0 0 0 0 0 0 0 0 5. C 0 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 6. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 9. C 0 0 0 1 0 0 0 0 0 1 1 1 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 13. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. C 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 19. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 20. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 21. C 1 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 0 0 0 0 0 0 25. O 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 26. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 24 25 26 ---- --- --- --- --- --- --- --- --- --- 1. C 0 0 0 1 0 0 0 1 0 2. C 0 0 0 0 0 0 0 0 0 3. C 0 0 0 0 0 0 0 0 0 4. C 0 0 0 0 0 0 0 0 0 5. C 0 0 0 0 0 0 0 0 0 6. H 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 0 0 0 9. C 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 1 0 15. H 0 0 0 0 0 0 0 0 0 16. H 0 0 0 0 0 0 0 0 0 17. C 1 1 1 0 0 0 0 0 0 18. H 0 0 0 0 0 0 0 0 0 19. H 0 0 0 0 0 0 0 0 0 20. H 0 0 0 0 0 0 0 0 0 21. C 0 0 0 0 1 1 1 0 0 22. H 0 0 0 1 0 0 0 0 0 23. H 0 0 0 1 0 0 0 0 0 24. H 0 0 0 1 0 0 0 0 0 25. O 0 0 0 0 0 0 0 1 1 26. H 0 0 0 0 0 0 0 1 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 11.40 2 8.84 ( C 3- C 4), C 3- H 14, ( H 14- O 25), O 25 3 8.41 ( C 3- C 4), C 3- H 14, C 4- C 9, ( C 9- H 10), ( H 14- O 25), O 25 4 8.22 ( C 3- C 4), C 3- H 14, C 4- C 9, ( C 9- H 11), ( H 14- O 25), O 25 5 8.20 ( C 3- H 13), C 3- H 14, ( H 14- O 25), O 25 6 8.00 ( C 3- C 4), C 3- H 14, C 4- C 5, ( C 5- H 8), ( H 14- O 25), O 25 7 7.56 ( C 3- C 4), C 3- H 14, C 4- C 5, ( C 5- H 7), ( H 14- O 25), O 25 8 4.42 C 2- C 3, ( C 2- H 16), ( C 3- C 4), ( H 14- O 25), C 4, O 25 9 2.75 C 2- C 3, ( C 2- H 15), ( C 3- H 13), ( H 14- O 25), H 13, O 25 10 2.29 ( C 3- C 4), C 3- H 14, ( C 5- H 6), ( C 5- H 7), ( H 14- O 25), C 4, C 5, O 25 11 2.05 ( C 2- C 3), C 3- H 14, C 4- C 5, ( C 4- C 9), ( C 5- H 7), ( H 14- O 25), C 2, O 25 12 1.90 ( C 2- C 3), C 3- H 14, C 4- C 5, ( C 4- C 9), ( C 5- H 7), ( H 14- O 25), C 9, O 25 13 1.84 ( C 3- C 4), C 3- H 14, ( C 9- H 11), ( C 9- H 12), ( H 14- O 25), C 4, C 9, O 25 14 1.82 ( C 1- C 2), C 2- C 3, ( C 3- C 4), ( C 3- C 4), C 3- H 14, C 4- C 9, ( C 9- H 11), ( H 14- O 25), C 4, O 25 15 1.64 C 1- C 2, ( C 1- C 17), ( C 2- C 3), ( H 14- O 25), C 17, O 25 16 1.48 ( C 3- C 4), C 3- H 14, ( C 4- C 5), C 4- C 9, ( C 9- H 12), ( H 14- O 25), H 12, O 25 17 1.32 ( C 1- C 17), C 1- O 25, ( C 3- C 4), C 3- H 14, ( H 14- O 25), C 17 18 1.12 C 1- C 17, ( C 1- C 21), ( C 3- C 4), C 3- H 14, ( H 14- O 25), ( C 17- H 20), C 21, O 25 19 1.11 ( C 3- C 4), ( C 3- C 4), C 3- H 14, C 4- C 5, C 4- C 5, ( C 5- H 6), ( C 5- H 8), ( H 14- O 25), H 6, O 25 20 1.00 ( C 1- C 17), C 1- C 21, ( C 3- C 4), C 3- H 14, ( H 14- O 25), ( C 21- H 23), H 23, O 25 21 0.93 C 1- C 17, ( C 1- O 25), ( C 3- C 4), C 3- H 14, ( H 14- O 25), ( C 17- H 19), O 25, O 25 22 0.93 C 1- C 21, ( C 1- O 25), ( C 3- C 4), C 3- H 14, ( H 14- O 25), ( C 21- H 24), O 25, O 25 23 0.93 ( C 3- C 4), C 3- H 14, ( C 4- C 5), C 4- C 9, C 4- C 9, ( C 9- H 11), ( C 9- H 12), ( H 14- O 25), C 5, O 25 24 0.90 C 1- C 2, ( C 1- C 21), ( C 2- H 15), ( C 3- C 4), C 3- H 14, ( H 14- O 25), H 15, O 25 25 0.85 26 0.77 ( C 1- C 2), C 1- C 21, ( C 3- C 4), C 3- H 14, ( H 14- O 25), ( C 21- H 22), C 2, O 25 27 0.76 ( C 1- C 2), C 1- C 21, ( C 3- C 4), C 3- H 14, ( H 14- O 25), ( C 21- H 22), H 22, O 25 28 0.71 ( C 1- C 2), C 1- C 17, ( C 3- C 4), C 3- H 14, ( H 14- O 25), ( C 17- H 18), H 18, O 25 29 0.70 ( C 1- C 2), C 1- C 17, ( C 3- C 4), C 3- H 14, ( H 14- O 25), ( C 17- H 18), C 2, O 25 30 0.70 ( C 1- C 17), C 1- O 25, ( C 3- C 4), C 3- H 14, C 4- C 9, ( C 9- H 11), ( H 14- O 25), C 17 31 0.68 C 1- C 17, ( C 1- C 21), ( C 3- C 4), C 3- H 14, ( H 14- O 25), ( C 17- H 20), H 20, O 25 32 0.61 C 1- C 17, ( C 1- O 25), ( C 3- C 4), C 3- H 14, ( H 14- O 25), ( C 17- H 19), H 19, O 25 33 0.60 C 1- C 21, ( C 1- O 25), ( C 3- C 4), C 3- H 14, ( H 14- O 25), ( C 21- H 24), H 24, O 25 34 0.60 ( C 3- C 4), ( C 3- C 4), C 3- H 14, C 4- C 5, C 4- C 5, ( C 5- H 6), ( C 5- H 8), ( H 14- O 25), C 3, O 25 35 0.50 C 1- C 17, ( C 1- C 21), ( C 3- C 4), C 3- H 14, C 4- C 9, ( C 9- H 11), ( H 14- O 25), ( C 17- H 20), C 21, O 25 36 0.48 ( C 1- C 17), C 1- O 25, ( C 3- C 4), C 3- H 14, C 4- C 5, ( C 5- H 8), ( H 14- O 25), C 17 37 0.38 ( C 1- C 17), C 1- C 21, ( C 3- C 4), C 3- H 14, C 4- C 9, ( C 9- H 11), ( H 14- O 25), ( C 21- H 23), H 23, O 25 38 0.31 C 1- C 17, ( C 1- O 25), ( C 3- C 4), C 3- H 14, C 4- C 9, ( C 9- H 11), ( H 14- O 25), ( C 17- H 19), O 25, O 25 39 0.31 C 1- C 21, ( C 1- O 25), ( C 3- C 4), C 3- H 14, C 4- C 9, ( C 9- H 11), ( H 14- O 25), ( C 21- H 24), O 25, O 25 40 0.29 C 1- C 17, ( C 1- C 21), ( C 3- C 4), C 3- H 14, C 4- C 5, ( C 5- H 8), ( H 14- O 25), ( C 17- H 20), C 21, O 25 41 0.28 C 1- C 2, ( C 1- C 21), ( C 2- H 15), ( C 3- C 4), C 3- H 14, C 4- C 9, ( C 9- H 11), ( H 14- O 25), H 15, O 25 42 0.20 ( C 1- C 2), C 1- O 25, ( C 3- C 4), C 3- H 14, ( H 14- O 25), ( O 25- H 26), O 25, H 26 43 0.17 C 2- C 3, ( C 2- H 15), ( C 3- C 4), ( C 3- H 13), C 3- H 14, ( H 14- O 25), H 13, O 25 44 0.16 ( C 1- C 17), C 1- C 21, ( C 3- C 4), C 3- H 14, C 4- C 5, ( C 5- H 8), ( H 14- O 25), ( C 21- H 23), H 23, O 25 45 0.16 ( C 1- C 2), C 1- C 21, ( C 3- C 4), C 3- H 14, C 4- C 9, ( C 9- H 11), ( H 14- O 25), ( C 21- H 22), C 2, O 25 46 0.14 ( C 1- C 2), C 1- C 21, ( C 3- C 4), C 3- H 14, C 4- C 9, ( C 9- H 11), ( H 14- O 25), ( C 21- H 22), H 22, O 25 others 0.60 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.9753 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9753 0.0377 1.0349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9400 --- 0.9862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0353 --- 0.0487 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0349 0.0067 1.2533 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9862 --- 1.0271 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0487 --- 0.2262 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.2533 0.1036 1.2175 0.0000 0.0000 0.0000 1.2085 c 0.0000 0.0000 1.0271 --- 0.9910 0.0000 0.0000 0.0000 0.9761 i 0.0000 0.0000 0.2262 --- 0.2265 0.0000 0.0000 0.0000 0.2323 5. C t 0.0000 0.0000 0.0000 1.2175 0.0322 0.9600 0.8617 0.8910 0.0000 c 0.0000 0.0000 0.0000 0.9910 --- 0.6859 0.6012 0.6253 0.0000 i 0.0000 0.0000 0.0000 0.2265 --- 0.2741 0.2605 0.2657 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.9600 0.0111 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6859 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2741 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.8617 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6012 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2605 0.0000 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.8910 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6253 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2657 0.0000 0.0000 --- 0.0000 9. C t 0.0000 0.0000 0.0000 1.2085 0.0000 0.0000 0.0000 0.0000 0.0374 c 0.0000 0.0000 0.0000 0.9761 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.2323 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 0.9159 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6460 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2699 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8418 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5857 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2560 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9575 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6865 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2710 13. H t 0.0000 0.0000 0.8888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.7888 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.9583 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.9558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2529 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. C t 1.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. 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. C t 1.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. 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. O t 0.9885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6206 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.3679 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 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 1.0039 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9390 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0650 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9583 0.9558 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7113 0.7030 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2470 0.2529 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.8888 0.7888 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.6223 0.5299 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2665 0.2589 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. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.9159 0.8418 0.9575 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6460 0.5857 0.6865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2699 0.2560 0.2710 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 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 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 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0125 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. 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 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0418 0.9841 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.7476 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.2365 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9841 0.0080 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7476 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2365 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9805 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7429 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2376 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9736 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7376 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2360 0.0000 21. 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 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. O t 0.0000 0.0000 0.0000 0.0000 0.1224 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1215 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 Atom 19 20 21 22 23 24 25 26 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 1.0141 0.0000 0.0000 0.0000 0.9885 0.0000 c 0.0000 0.0000 0.9619 0.0000 0.0000 0.0000 0.6206 0.0000 i 0.0000 0.0000 0.0522 0.0000 0.0000 0.0000 0.3679 0.0000 2. C t 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 3. C t 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 4. C t 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 5. C t 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 6. H t 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 7. H t 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 8. H t 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 9. C t 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 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1224 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1215 0.0000 15. H t 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 16. H t 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 17. C t 0.9805 0.9736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7429 0.7376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2376 0.2360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0061 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 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0074 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 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. C t 0.0000 0.0000 0.0191 0.9817 0.9847 0.9806 0.0000 0.0000 c 0.0000 0.0000 --- 0.7434 0.7493 0.7392 0.0000 0.0000 i 0.0000 0.0000 --- 0.2384 0.2354 0.2414 0.0000 0.0000 22. H t 0.0000 0.0000 0.9817 0.0090 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7434 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2384 --- 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.9847 0.0000 0.0153 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7493 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2354 0.0000 --- 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.9806 0.0000 0.0000 0.0060 0.0000 0.0000 c 0.0000 0.0000 0.7392 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.2414 0.0000 0.0000 --- 0.0000 0.0000 25. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.8789 0.9980 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.5004 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.4976 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 0.0020 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5004 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4976 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9818 3.4614 0.5204 7.9636 2. C 3.9244 3.3404 0.5839 7.9241 3. C 3.9658 3.1655 0.8003 7.9449 4. C 3.6793 2.9943 0.6850 7.5659 5. C 3.9302 2.9035 1.0268 7.9248 6. H 0.9600 0.6859 0.2741 1.9423 7. H 0.8617 0.6012 0.2605 1.7234 8. H 0.8910 0.6253 0.2657 1.7820 9. C 3.9237 2.8944 1.0293 7.9221 10. H 0.9159 0.6460 0.2699 1.8318 11. H 0.8418 0.5857 0.2560 1.6835 12. H 0.9575 0.6865 0.2710 1.9446 13. H 0.8888 0.6223 0.2665 1.8359 14. H 0.9112 0.5308 0.3804 1.8224 15. H 0.9583 0.7113 0.2470 1.9417 16. H 0.9558 0.7030 0.2529 1.9117 17. C 3.9421 3.1670 0.7751 7.9679 18. H 0.9841 0.7476 0.2365 1.9843 19. H 0.9805 0.7429 0.2376 1.9732 20. H 0.9736 0.7376 0.2360 1.9618 21. C 3.9611 3.1937 0.7674 7.9603 22. H 0.9817 0.7434 0.2384 1.9814 23. H 0.9847 0.7493 0.2354 2.0000 24. H 0.9806 0.7392 0.2414 1.9732 25. O 2.1089 1.1219 0.9870 7.9758 26. H 0.9980 0.5004 0.4976 2.0000 $NRTSTR STR ! Wgt=11.40%; rhoNL=1.31816; D(0)=0.08835 LONE 25 1 END BOND S 1 2 S 1 17 S 1 21 S 1 25 S 2 3 S 2 15 S 2 16 D 3 4 S 3 13 S 4 5 S 4 9 S 5 6 S 5 7 S 5 8 S 9 10 S 9 11 S 9 12 S 14 25 S 17 18 S 17 19 S 17 20 S 21 22 S 21 23 S 21 24 S 25 26 END END STR ! Wgt=8.84%; rhoNL=0.82456; D(0)=0.06989 LONE 25 2 END BOND S 1 2 S 1 17 S 1 21 S 1 25 S 2 3 S 2 15 S 2 16 S 3 4 S 3 13 S 3 14 S 4 5 S 4 9 S 5 6 S 5 7 S 5 8 S 9 10 S 9 11 S 9 12 S 17 18 S 17 19 S 17 20 S 21 22 S 21 23 S 21 24 S 25 26 END END STR ! Wgt=8.41%; rhoNL=1.45585; D(0)=0.09285 LONE 25 2 END BOND S 1 2 S 1 17 S 1 21 S 1 25 S 2 3 S 2 15 S 2 16 S 3 4 S 3 13 S 3 14 S 4 5 D 4 9 S 5 6 S 5 7 S 5 8 S 9 11 S 9 12 S 17 18 S 17 19 S 17 20 S 21 22 S 21 23 S 21 24 S 25 26 END END STR ! Wgt=8.22%; rhoNL=1.37720; D(0)=0.09031 LONE 25 2 END BOND S 1 2 S 1 17 S 1 21 S 1 25 S 2 3 S 2 15 S 2 16 S 3 4 S 3 13 S 3 14 S 4 5 D 4 9 S 5 6 S 5 7 S 5 8 S 9 10 S 9 12 S 17 18 S 17 19 S 17 20 S 21 22 S 21 23 S 21 24 S 25 26 END END STR ! Wgt=8.20%; rhoNL=1.43933; D(0)=0.09232 LONE 25 2 END BOND S 1 2 S 1 17 S 1 21 S 1 25 S 2 3 S 2 15 S 2 16 D 3 4 S 3 14 S 4 5 S 4 9 S 5 6 S 5 7 S 5 8 S 9 10 S 9 11 S 9 12 S 17 18 S 17 19 S 17 20 S 21 22 S 21 23 S 21 24 S 25 26 END END STR ! Wgt=8.00%; rhoNL=1.42754; D(0)=0.09194 LONE 25 2 END BOND S 1 2 S 1 17 S 1 21 S 1 25 S 2 3 S 2 15 S 2 16 S 3 4 S 3 13 S 3 14 D 4 5 S 4 9 S 5 6 S 5 7 S 9 10 S 9 11 S 9 12 S 17 18 S 17 19 S 17 20 S 21 22 S 21 23 S 21 24 S 25 26 END END STR ! Wgt=7.56%; rhoNL=1.40294; D(0)=0.09114 LONE 25 2 END BOND S 1 2 S 1 17 S 1 21 S 1 25 S 2 3 S 2 15 S 2 16 S 3 4 S 3 13 S 3 14 D 4 5 S 4 9 S 5 6 S 5 8 S 9 10 S 9 11 S 9 12 S 17 18 S 17 19 S 17 20 S 21 22 S 21 23 S 21 24 S 25 26 END END STR ! Wgt=4.42%; rhoNL=2.89676; D(0)=0.13094 LONE 4 1 25 2 END BOND S 1 2 S 1 17 S 1 21 S 1 25 D 2 3 S 2 15 S 3 4 S 3 13 S 4 5 S 4 9 S 5 6 S 5 7 S 5 8 S 9 10 S 9 11 S 9 12 S 17 18 S 17 19 S 17 20 S 21 22 S 21 23 S 21 24 S 25 26 END END STR ! Wgt=2.75%; rhoNL=3.18113; D(0)=0.13722 LONE 13 1 25 2 END BOND S 1 2 S 1 17 S 1 21 S 1 25 D 2 3 S 2 16 D 3 4 S 4 5 S 4 9 S 5 6 S 5 7 S 5 8 S 9 10 S 9 11 S 9 12 S 17 18 S 17 19 S 17 20 S 21 22 S 21 23 S 21 24 S 25 26 END END STR ! Wgt=2.29%; rhoNL=3.02712; D(0)=0.13386 LONE 4 1 5 1 25 2 END BOND S 1 2 S 1 17 S 1 21 S 1 25 S 2 3 S 2 15 S 2 16 S 3 4 S 3 13 S 3 14 S 4 5 S 4 9 S 5 8 S 9 10 S 9 11 S 9 12 S 17 18 S 17 19 S 17 20 S 21 22 S 21 23 S 21 24 S 25 26 END END STR ! Wgt=2.05%; rhoNL=3.31271; D(0)=0.14003 LONE 2 1 25 2 END BOND S 1 2 S 1 17 S 1 21 S 1 25 S 2 15 S 2 16 D 3 4 S 3 13 S 3 14 D 4 5 S 5 6 S 5 8 S 9 10 S 9 11 S 9 12 S 17 18 S 17 19 S 17 20 S 21 22 S 21 23 S 21 24 S 25 26 END END STR ! Wgt=1.90%; rhoNL=3.29468; D(0)=0.13965 LONE 9 1 25 2 END BOND S 1 2 S 1 17 S 1 21 S 1 25 S 2 15 S 2 16 D 3 4 S 3 13 S 3 14 D 4 5 S 5 6 S 5 8 S 9 10 S 9 11 S 9 12 S 17 18 S 17 19 S 17 20 S 21 22 S 21 23 S 21 24 S 25 26 END END STR ! Wgt=1.84%; rhoNL=3.01897; D(0)=0.13368 LONE 4 1 9 1 25 2 END BOND S 1 2 S 1 17 S 1 21 S 1 25 S 2 3 S 2 15 S 2 16 S 3 4 S 3 13 S 3 14 S 4 5 S 4 9 S 5 6 S 5 7 S 5 8 S 9 10 S 17 18 S 17 19 S 17 20 S 21 22 S 21 23 S 21 24 S 25 26 END END STR ! Wgt=1.82%; rhoNL=3.27769; D(0)=0.13929 LONE 4 1 25 2 END BOND S 1 17 S 1 21 S 1 25 D 2 3 S 2 15 S 2 16 S 3 13 S 3 14 S 4 5 D 4 9 S 5 6 S 5 7 S 5 8 S 9 10 S 9 12 S 17 18 S 17 19 S 17 20 S 21 22 S 21 23 S 21 24 S 25 26 END END STR ! Wgt=1.64%; rhoNL=3.19693; D(0)=0.13756 LONE 17 1 25 2 END BOND D 1 2 S 1 21 S 1 25 S 2 15 S 2 16 D 3 4 S 3 13 S 4 5 S 4 9 S 5 6 S 5 7 S 5 8 S 9 10 S 9 11 S 9 12 S 17 18 S 17 19 S 17 20 S 21 22 S 21 23 S 21 24 S 25 26 END END STR ! Wgt=1.48%; rhoNL=2.77119; D(0)=0.12808 LONE 12 1 25 2 END BOND S 1 2 S 1 17 S 1 21 S 1 25 S 2 3 S 2 15 S 2 16 S 3 4 S 3 13 S 3 14 D 4 9 S 5 6 S 5 7 S 5 8 S 9 10 S 9 11 S 17 18 S 17 19 S 17 20 S 21 22 S 21 23 S 21 24 S 25 26 END END STR ! Wgt=1.32%; rhoNL=1.88359; D(0)=0.10560 LONE 17 1 25 1 END BOND S 1 2 S 1 21 D 1 25 S 2 3 S 2 15 S 2 16 S 3 4 S 3 13 S 3 14 S 4 5 S 4 9 S 5 6 S 5 7 S 5 8 S 9 10 S 9 11 S 9 12 S 17 18 S 17 19 S 17 20 S 21 22 S 21 23 S 21 24 S 25 26 END END STR ! Wgt=1.12%; rhoNL=2.52848; D(0)=0.12234 LONE 21 1 25 2 END BOND S 1 2 D 1 17 S 1 25 S 2 3 S 2 15 S 2 16 S 3 4 S 3 13 S 3 14 S 4 5 S 4 9 S 5 6 S 5 7 S 5 8 S 9 10 S 9 11 S 9 12 S 17 18 S 17 19 S 21 22 S 21 23 S 21 24 S 25 26 END END STR ! Wgt=1.11%; rhoNL=3.37517; D(0)=0.14134 LONE 6 1 25 2 END BOND S 1 2 S 1 17 S 1 21 S 1 25 S 2 3 S 2 15 S 2 16 S 3 13 S 3 14 T 4 5 S 4 9 S 5 7 S 9 10 S 9 11 S 9 12 S 17 18 S 17 19 S 17 20 S 21 22 S 21 23 S 21 24 S 25 26 END END $END NBO analysis completed in 7.47 CPU seconds (7 wall seconds) Maximum scratch memory used by NBO was 56001701 words (427.26 MB) Maximum scratch memory used by G16NBO was 52542 words (0.40 MB) Opening RunExU unformatted file "/scratch/webmo-13362/556373/Gau-22563.EUF" Read unf file /scratch/webmo-13362/556373/Gau-22563.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C8H17O(+1) tertiary cation NAtoms= 26 NBasis= 169 NBsUse= 169 ICharg= 1 Multip= 1 NE= 72 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= 26 LenBuf= 4000 NRI=1 N= 26 Recovered energy= -390.112231335 dipole= -3.060927205603 -0.152536068981 -0.414467344099 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-31G(d)\C8H17O1(1+)\BESSELMAN\25-Dec-2 020\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solv ent=Water) Geom=Connectivity\\C8H17O(+1) tertiary cation\\1,1\C\C,1,1. 543084764\C,2,1.529564941,1,112.32007\C,3,1.460543979,2,119.9283955,1, 167.7915987,0\C,4,1.467753966,3,121.765013,2,-13.65518159,0\H,5,1.0895 0839,4,113.4735746,3,178.9492731,0\H,5,1.102165952,4,108.1802352,3,-59 .11365295,0\H,5,1.099107167,4,109.5989464,3,54.37135574,0\C,4,1.466864 21,3,119.0767929,2,167.0060945,0\H,9,1.096206392,4,111.0785668,3,137.5 626959,0\H,9,1.105845893,4,105.4656192,3,-109.2932446,0\H,9,1.09046652 3,4,113.9642431,3,9.81770541,0\H,3,1.09898576,2,113.6899537,1,-61.9587 9139,0\H,3,1.114617826,2,108.4381004,1,50.71037766,0\H,2,1.094973741,1 ,107.5926506,3,120.801035,0\H,2,1.095423449,1,109.4559797,3,-122.68251 15,0\C,1,1.534967877,2,109.5180547,3,-171.9524341,0\H,17,1.096154812,1 ,110.2810849,2,177.7571893,0\H,17,1.095754481,1,111.2532077,2,-62.5600 5841,0\H,17,1.094922307,1,110.42067,2,58.09604401,0\C,1,1.535930994,2, 112.5296324,3,64.74195994,0\H,21,1.096542946,1,110.0005081,2,178.77458 74,0\H,21,1.094496343,1,111.7517895,2,-61.75268343,0\H,21,1.095340679, 1,111.1092755,2,59.63757161,0\O,1,1.441552496,2,104.2670324,3,-54.6213 8693,0\H,25,0.971282872,1,107.8927186,2,172.6089438,0\\Version=ES64L-G 16RevC.01\State=1-A\HF=-390.1122313\RMSD=7.719e-09\Dipole=1.2622295,-0 .2153389,2.81509\Quadrupole=-3.4054421,-9.8531678,13.2586099,-0.386601 1,6.9995558,2.0828298\PG=C01 [X(C8H17O1)]\\@ The archive entry for this job was punched. BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 7 minutes 32.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 39.3 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Dec 25 06:13:57 2020.