Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/359133/Gau-28368.inp" -scrdir="/scratch/webmo-13362/359133/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 28369. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 6-Apr-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -------------------------------- 8. 1,3-Dimethyl-2-propoxybenzene -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 C 4 B10 5 A9 6 D8 0 H 11 B11 4 A10 5 D9 0 H 11 B12 4 A11 5 D10 0 H 11 B13 4 A12 5 D11 0 O 3 B14 4 A13 5 D12 0 C 15 B15 3 A14 4 D13 0 C 16 B16 15 A15 3 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 18 B19 17 A18 16 D17 0 H 18 B20 17 A19 16 D18 0 H 17 B21 16 A20 15 D19 0 H 17 B22 16 A21 15 D20 0 H 16 B23 17 A22 18 D21 0 H 16 B24 17 A23 18 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 H 1 B27 2 A26 3 D25 0 Variables: B1 1.50585 B2 1.39808 B3 1.3971 B4 1.39127 B5 1.38667 B6 1.39165 B7 1.0845 B8 1.08264 B9 1.08426 B10 1.5047 B11 1.09285 B12 1.09 B13 1.08887 B14 1.37827 B15 1.42508 B16 1.51866 B17 1.52509 B18 1.08994 B19 1.09225 B20 1.09205 B21 1.09383 B22 1.09268 B23 1.09204 B24 1.09546 B25 1.09026 B26 1.09303 B27 1.08957 A1 121.2986 A2 121.72237 A3 118.23206 A4 121.04945 A5 118.19928 A6 118.87605 A7 120.13138 A8 120.00153 A9 120.80783 A10 111.19989 A11 110.25924 A12 111.05017 A13 118.53163 A14 115.01848 A15 113.06333 A16 110.95005 A17 111.26542 A18 111.0733 A19 110.99765 A20 109.06235 A21 108.81643 A22 110.43362 A23 109.83176 A24 110.10739 A25 111.64319 A26 110.92969 D1 -175.86821 D2 -2.00954 D3 0.13053 D4 2.37605 D5 -179.59139 D6 179.83644 D7 -178.1734 D8 -179.29493 D9 -93.21973 D10 26.1711 D11 147.16597 D12 -178.24919 D13 -107.28251 D14 74.39561 D15 178.7236 D16 -179.70894 D17 -59.61319 D18 60.26028 D19 -59.85765 D20 56.92269 D21 60.94466 D22 -57.93494 D23 144.7546 D24 -96.08001 D25 24.41198 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 1.505848 3 6 0 1.194623 0.000000 2.232150 4 6 0 1.206561 -0.085624 3.626576 5 6 0 -0.013527 -0.129497 4.293721 6 6 0 -1.211623 -0.092228 3.596572 7 6 0 -1.198760 -0.037578 2.211715 8 1 0 -2.131900 -0.044740 1.659143 9 1 0 -2.152591 -0.129906 4.130684 10 1 0 -0.017788 -0.202190 5.375537 11 6 0 2.503441 -0.142272 4.387503 12 1 0 2.875573 0.861018 4.609445 13 1 0 2.362262 -0.660676 5.335885 14 1 0 3.272168 -0.656115 3.812470 15 8 0 2.399355 0.006914 1.562675 16 6 0 2.774862 1.265929 1.010651 17 6 0 3.249725 2.257193 2.058618 18 6 0 3.668194 3.574216 1.413460 19 1 0 4.014857 4.287901 2.160756 20 1 0 4.478463 3.420710 0.697281 21 1 0 2.832753 4.030744 0.878498 22 1 0 2.443771 2.430543 2.777545 23 1 0 4.085838 1.816718 2.607121 24 1 0 3.577465 1.044369 0.304046 25 1 0 1.938452 1.693258 0.446873 26 1 0 -0.836132 -0.590819 -0.374810 27 1 0 -0.107609 1.010258 -0.403138 28 1 0 0.926698 -0.420603 -0.389219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505848 0.000000 3 C 2.531722 1.398084 0.000000 4 C 3.822980 2.441436 1.397104 0.000000 5 C 4.295694 2.790912 2.393004 1.391266 0.000000 6 C 3.796296 2.418195 2.767702 2.418379 1.386665 7 C 2.515973 1.391649 2.393765 2.791005 2.397493 8 H 2.701806 2.137873 3.375810 3.875279 3.381670 9 H 4.659729 3.397100 3.850344 3.397056 2.145269 10 H 5.379368 3.875009 3.375160 2.138103 1.084264 11 C 5.053478 3.819869 2.525627 1.504698 2.518747 12 H 5.500660 4.317707 3.036195 2.155868 3.070456 13 H 5.872686 4.548182 3.381279 2.141977 2.648137 14 H 5.066803 4.056856 2.691485 2.150988 3.362249 15 O 2.863373 2.400038 1.378268 2.385584 3.646809 16 C 3.213075 3.089928 2.364697 3.336065 4.527789 17 C 4.460218 3.995145 3.057528 3.481638 4.619609 18 C 5.313054 5.122422 4.423102 4.934770 5.963931 19 H 6.258917 5.910506 5.132730 5.400267 6.347505 20 H 5.678388 5.693125 4.984043 5.619653 6.761385 21 H 5.004313 4.966383 4.556615 5.209695 6.088733 22 H 4.426546 3.673795 2.786641 2.929615 3.858874 23 H 5.176062 4.605143 3.435141 3.598393 4.841195 24 H 3.739171 3.915774 3.238244 4.235242 5.494605 25 H 2.612358 2.783190 2.570528 3.716261 4.683043 26 H 1.090259 2.141274 3.356973 4.520941 4.762843 27 H 1.093033 2.162505 3.108243 4.377967 4.834085 28 H 1.089573 2.151036 2.668383 4.039449 4.785258 6 7 8 9 10 6 C 0.000000 7 C 1.385995 0.000000 8 H 2.145413 1.084499 0.000000 9 H 1.082643 2.144938 2.473094 0.000000 10 H 2.145239 3.381059 4.278533 2.472300 0.000000 11 C 3.798655 4.295498 5.379577 4.663126 2.708579 12 H 4.317379 4.812148 5.882131 5.147192 3.176295 13 H 4.015096 4.778029 5.839118 4.702991 2.424133 14 H 4.524264 4.788966 5.849321 5.459503 3.670564 15 O 4.145567 3.656455 4.532576 5.228155 4.519317 16 C 4.942028 4.351018 5.120030 5.996895 5.385768 17 C 5.271499 5.007836 5.866887 6.259131 5.265659 18 C 6.482392 6.113060 6.840928 7.415212 6.598922 19 H 6.968730 6.774523 7.536977 7.838052 6.837980 20 H 7.288601 6.817927 7.525385 8.268374 7.431539 21 H 6.383088 5.880630 6.470453 7.262326 6.801962 22 H 4.516313 4.436194 5.321148 5.432627 4.442986 23 H 5.717183 5.614422 6.559265 6.710335 5.346014 24 H 5.921819 5.255676 5.968190 6.989679 6.340329 25 H 4.799118 3.994065 4.588900 5.799226 5.631281 26 H 4.020132 2.669773 2.472687 4.716458 5.821272 27 H 4.293251 3.020931 3.076325 5.102692 5.905183 28 H 4.535061 3.380701 3.700282 5.476865 5.845697 11 12 13 14 15 11 C 0.000000 12 H 1.092855 0.000000 13 H 1.090002 1.762600 0.000000 14 H 1.088871 1.759020 1.774470 0.000000 15 O 2.830679 3.199857 3.831993 2.502596 0.000000 16 C 3.668763 3.622901 4.752862 3.433912 1.425080 17 C 3.426088 2.931896 4.476833 3.400569 2.456185 18 C 4.900395 4.266616 5.918209 4.879323 3.789177 19 H 5.183552 4.363207 6.107449 5.265268 4.614585 20 H 5.496662 4.942298 6.530902 5.270679 4.089694 21 H 5.462200 4.895811 6.488381 5.546885 4.104527 22 H 3.035606 2.450657 4.013401 3.359281 2.711431 23 H 3.084053 2.527332 4.068704 2.868768 2.685234 24 H 4.385916 4.366088 5.450074 3.910740 2.012064 25 H 4.383713 4.347162 5.442707 4.315738 2.073933 26 H 5.833829 6.381801 6.545735 5.866490 3.818312 27 H 5.576392 5.835035 6.467509 5.654294 3.340058 28 H 5.037922 5.516095 5.907224 4.817768 2.482213 16 17 18 19 20 16 C 0.000000 17 C 1.518662 0.000000 18 C 2.507686 1.525089 0.000000 19 H 3.463040 2.172472 1.089942 0.000000 20 H 2.764695 2.171822 1.092251 1.763154 0.000000 21 H 2.768577 2.170722 1.092046 1.762863 1.764467 22 H 2.141929 1.093831 2.160539 2.509685 3.073744 23 H 2.137929 1.092685 2.165191 2.512176 2.524764 24 H 1.092040 2.157980 2.763903 3.762869 2.571659 25 H 1.095462 2.152947 2.732087 3.739121 3.081955 26 H 4.290255 5.543191 6.390178 7.332332 6.744380 27 H 3.220684 4.345892 4.912291 5.857578 5.296533 28 H 2.867008 4.308010 5.169529 6.181352 5.343332 21 22 23 24 25 21 H 0.000000 22 H 2.513629 0.000000 23 H 3.075756 1.761309 0.000000 24 H 3.130979 3.053676 2.481757 0.000000 25 H 2.539669 2.496190 3.048471 1.768564 0.000000 26 H 6.032441 5.461111 6.238103 4.755472 3.686528 27 H 4.405866 4.317811 5.224657 3.752471 2.318486 28 H 5.005461 4.523156 4.895286 3.106979 2.488193 26 27 28 26 H 0.000000 27 H 1.759260 0.000000 28 H 1.771087 1.765601 0.000000 Stoichiometry C11H16O Framework group C1[X(C11H16O)] Deg. of freedom 78 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.745982 2.569009 -0.412982 2 6 0 -1.180334 1.168144 -0.071672 3 6 0 -0.438571 0.057017 -0.483768 4 6 0 -0.876807 -1.248077 -0.245906 5 6 0 -2.064106 -1.425777 0.457204 6 6 0 -2.797227 -0.338968 0.909111 7 6 0 -2.358472 0.946906 0.635244 8 1 0 -2.945940 1.800805 0.954425 9 1 0 -3.720601 -0.494398 1.452561 10 1 0 -2.418195 -2.433617 0.642970 11 6 0 -0.093726 -2.431025 -0.747439 12 1 0 0.672053 -2.731773 -0.028089 13 1 0 -0.755348 -3.283203 -0.902851 14 1 0 0.411041 -2.197483 -1.683552 15 8 0 0.717521 0.240958 -1.211257 16 6 0 1.845208 0.669532 -0.452640 17 6 0 2.448134 -0.437596 0.394167 18 6 0 3.667740 0.064351 1.160004 19 1 0 4.107713 -0.727783 1.765744 20 1 0 4.437899 0.428914 0.476659 21 1 0 3.399544 0.885374 1.828253 22 1 0 1.691170 -0.805470 1.092838 23 1 0 2.721495 -1.270799 -0.257758 24 1 0 2.570315 1.025177 -1.187682 25 1 0 1.569027 1.516511 0.184845 26 1 0 -1.617822 3.198111 -0.594065 27 1 0 -0.178208 3.024924 0.402184 28 1 0 -0.119443 2.575953 -1.304368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2998080 0.7004806 0.5459325 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 24 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 25 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 26 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 27 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 28 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 444 symmetry adapted cartesian basis functions of A symmetry. There are 420 symmetry adapted basis functions of A symmetry. 420 basis functions, 632 primitive gaussians, 444 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 714.1812537507 Hartrees. NAtoms= 28 NActive= 28 NUniq= 28 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. NBasis= 420 RedAO= T EigKep= 1.93D-06 NBF= 420 NBsUse= 419 1.00D-06 EigRej= 9.21D-07 NBFU= 419 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RM062X) = -503.948367440 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.63377 -10.58732 -10.58617 -10.54508 -10.54371 Alpha occ. eigenvalues -- -10.53411 -10.53347 -10.53342 -10.53285 -10.53028 Alpha occ. eigenvalues -- -10.52932 -10.52607 -1.17458 -0.96153 -0.88993 Alpha occ. eigenvalues -- -0.88287 -0.84849 -0.79627 -0.76876 -0.75804 Alpha occ. eigenvalues -- -0.69384 -0.66319 -0.65482 -0.59432 -0.56405 Alpha occ. eigenvalues -- -0.55378 -0.54179 -0.51159 -0.49805 -0.48809 Alpha occ. eigenvalues -- -0.48073 -0.47916 -0.46814 -0.46622 -0.45121 Alpha occ. eigenvalues -- -0.43626 -0.42856 -0.42145 -0.40771 -0.40674 Alpha occ. eigenvalues -- -0.39950 -0.38333 -0.34339 -0.29002 -0.28340 Alpha virt. eigenvalues -- 0.01243 0.01857 0.02060 0.02301 0.02856 Alpha virt. eigenvalues -- 0.03156 0.03796 0.03890 0.04894 0.05184 Alpha virt. eigenvalues -- 0.05352 0.06447 0.06698 0.07692 0.08029 Alpha virt. eigenvalues -- 0.08154 0.08707 0.09102 0.10152 0.10381 Alpha virt. eigenvalues -- 0.10695 0.11724 0.12773 0.13223 0.13482 Alpha virt. eigenvalues -- 0.14563 0.14788 0.15553 0.15695 0.16219 Alpha virt. eigenvalues -- 0.16516 0.17460 0.18176 0.18275 0.18541 Alpha virt. eigenvalues -- 0.18934 0.19732 0.20008 0.20851 0.20981 Alpha virt. eigenvalues -- 0.21459 0.22209 0.22373 0.22724 0.23257 Alpha virt. eigenvalues -- 0.23639 0.23912 0.24558 0.24793 0.25245 Alpha virt. eigenvalues -- 0.25928 0.26226 0.26370 0.26779 0.27371 Alpha virt. eigenvalues -- 0.27748 0.28264 0.29053 0.29385 0.29928 Alpha virt. eigenvalues -- 0.30479 0.31389 0.32021 0.32297 0.33652 Alpha virt. eigenvalues -- 0.34047 0.34681 0.34922 0.37595 0.38540 Alpha virt. eigenvalues -- 0.39585 0.39928 0.40428 0.41525 0.41667 Alpha virt. eigenvalues -- 0.42548 0.44465 0.46462 0.48032 0.48828 Alpha virt. eigenvalues -- 0.49673 0.50372 0.51172 0.52547 0.53174 Alpha virt. eigenvalues -- 0.54574 0.55233 0.56261 0.56933 0.57322 Alpha virt. eigenvalues -- 0.58116 0.58310 0.59264 0.60547 0.60879 Alpha virt. eigenvalues -- 0.61658 0.62775 0.63152 0.64296 0.64428 Alpha virt. eigenvalues -- 0.65490 0.66903 0.67071 0.67732 0.68824 Alpha virt. eigenvalues -- 0.69158 0.69685 0.69923 0.70246 0.70629 Alpha virt. eigenvalues -- 0.71446 0.72457 0.73147 0.73672 0.74663 Alpha virt. eigenvalues -- 0.75185 0.76777 0.77151 0.77473 0.77841 Alpha virt. eigenvalues -- 0.78861 0.79858 0.80003 0.80990 0.82060 Alpha virt. eigenvalues -- 0.83202 0.84249 0.84885 0.85497 0.86238 Alpha virt. eigenvalues -- 0.87173 0.87341 0.88743 0.89409 0.90999 Alpha virt. eigenvalues -- 0.91420 0.92632 0.93958 0.94886 0.95560 Alpha virt. eigenvalues -- 0.97271 0.98996 0.99868 1.02162 1.03330 Alpha virt. eigenvalues -- 1.04837 1.05522 1.06358 1.08116 1.09469 Alpha virt. eigenvalues -- 1.10296 1.11568 1.13528 1.14309 1.18099 Alpha virt. eigenvalues -- 1.19442 1.20342 1.21208 1.22008 1.23118 Alpha virt. eigenvalues -- 1.24008 1.25596 1.26800 1.27809 1.28942 Alpha virt. eigenvalues -- 1.29938 1.30884 1.31812 1.32401 1.33361 Alpha virt. eigenvalues -- 1.36083 1.36528 1.37489 1.38597 1.38961 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0.004446 0.003770 26 H 0.409005 -0.080667 0.036614 0.002486 -0.000602 0.013661 27 H 0.330205 0.043727 -0.131345 0.001722 0.002196 -0.002651 28 H 0.478105 -0.189777 0.153002 0.023352 0.001124 -0.007158 7 8 9 10 11 12 1 C -0.633221 0.022755 0.003578 -0.002859 -0.236443 0.001131 2 C 0.656558 -0.030194 0.016225 -0.025807 -0.531879 0.001954 3 C -1.707345 0.014602 -0.014069 0.014535 -0.237091 -0.110809 4 C -0.038006 -0.024564 0.011126 -0.021517 -0.179072 0.061107 5 C -0.768144 0.035431 -0.014958 0.302548 -0.650028 0.109008 6 C 0.546799 0.006394 0.357354 0.011712 0.087734 -0.003743 7 C 7.570139 0.314491 -0.018949 0.035003 0.212210 0.004185 8 H 0.314491 0.543635 -0.004692 -0.000429 -0.002425 -0.000001 9 H -0.018949 -0.004692 0.546319 -0.004722 0.003013 0.000006 10 H 0.035003 -0.000429 -0.004722 0.544660 0.024000 0.000353 11 C 0.212210 -0.002425 0.003013 0.024000 7.019605 0.294805 12 H 0.004185 -0.000001 0.000006 0.000353 0.294805 0.526906 13 H -0.001183 0.000001 -0.000033 0.002283 0.425961 -0.024381 14 H 0.000948 -0.000002 0.000014 0.000111 0.487249 -0.032745 15 O -0.072383 -0.000643 0.000139 -0.000784 -0.144111 -0.004673 16 C -0.021456 0.000586 -0.000164 0.000022 -0.009761 -0.000601 17 C 0.058490 -0.000371 0.000121 -0.000212 0.026626 0.004554 18 C 0.000534 0.000051 -0.000002 0.000014 -0.054023 0.000122 19 H -0.000528 0.000000 0.000000 0.000000 -0.000426 -0.000011 20 H 0.000787 0.000000 0.000000 0.000000 0.001089 0.000013 21 H -0.001324 0.000000 0.000000 0.000000 -0.000287 0.000007 22 H 0.002240 -0.000005 0.000002 -0.000005 -0.005238 -0.001791 23 H -0.003080 0.000000 0.000000 0.000001 0.005868 -0.001285 24 H -0.002313 -0.000001 0.000000 -0.000001 0.000552 -0.000025 25 H 0.014146 0.000142 0.000000 -0.000012 -0.013290 0.000013 26 H -0.015698 0.001835 -0.000032 0.000000 0.000133 0.000000 27 H 0.122430 0.000289 0.000003 0.000000 0.001446 -0.000008 28 H -0.093098 -0.000010 0.000015 -0.000001 0.001755 0.000006 13 14 15 16 17 18 1 C 0.000373 -0.000049 -0.065968 -0.006201 -0.048197 0.020104 2 C 0.007696 0.019616 -0.025669 -0.218533 0.224509 0.000661 3 C 0.069157 0.093918 0.546498 -0.175890 -0.050631 -0.110961 4 C -0.091536 -0.153896 -0.255666 0.182322 -0.144849 0.060508 5 C -0.059704 -0.064429 -0.059732 0.011725 0.001269 0.037811 6 C 0.011069 -0.003465 -0.017526 0.007609 -0.003253 -0.001652 7 C -0.001183 0.000948 -0.072383 -0.021456 0.058490 0.000534 8 H 0.000001 -0.000002 -0.000643 0.000586 -0.000371 0.000051 9 H -0.000033 0.000014 0.000139 -0.000164 0.000121 -0.000002 10 H 0.002283 0.000111 -0.000784 0.000022 -0.000212 0.000014 11 C 0.425961 0.487249 -0.144111 -0.009761 0.026626 -0.054023 12 H -0.024381 -0.032745 -0.004673 -0.000601 0.004554 0.000122 13 H 0.513472 -0.018746 0.000504 -0.004130 0.006302 0.000857 14 H -0.018746 0.489769 0.002555 0.005860 -0.008212 -0.001646 15 O 0.000504 0.002555 8.389287 0.180198 -0.101592 0.029983 16 C -0.004130 0.005860 0.180198 5.570376 -0.058853 -0.032000 17 C 0.006302 -0.008212 -0.101592 -0.058853 5.447523 0.081209 18 C 0.000857 -0.001646 0.029983 -0.032000 0.081209 5.518393 19 H 0.000000 0.000010 -0.000549 0.039225 -0.074331 0.413886 20 H 0.000000 -0.000003 0.000199 -0.025555 -0.015241 0.407998 21 H 0.000001 -0.000003 -0.000311 -0.013394 -0.011131 0.399942 22 H -0.000021 0.000298 -0.002873 -0.029744 0.423746 -0.053575 23 H 0.000142 0.000045 0.002218 -0.076122 0.464879 -0.037706 24 H 0.000001 0.000001 -0.054619 0.449663 -0.039914 -0.018621 25 H 0.000022 -0.000120 -0.042018 0.405754 -0.047947 0.008985 26 H 0.000000 0.000000 -0.000571 0.003096 -0.000592 -0.000068 27 H -0.000001 0.000005 -0.003485 -0.010996 0.002508 0.000472 28 H -0.000001 0.000005 0.012830 -0.003957 0.002352 -0.000592 19 20 21 22 23 24 1 C -0.000100 0.000768 -0.001783 0.003673 -0.002115 0.007883 2 C -0.003640 0.005423 -0.000516 0.001305 -0.016543 -0.010965 3 C 0.001437 -0.000108 0.002077 0.012969 0.019853 0.021578 4 C 0.003771 -0.005258 -0.000283 0.004298 -0.001245 -0.002399 5 C 0.000289 -0.000248 -0.000872 -0.005595 -0.003428 0.000828 6 C 0.000108 -0.000118 0.000322 -0.002915 0.001507 -0.000060 7 C -0.000528 0.000787 -0.001324 0.002240 -0.003080 -0.002313 8 H 0.000000 0.000000 0.000000 -0.000005 0.000000 -0.000001 9 H 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 -0.000005 0.000001 -0.000001 11 C -0.000426 0.001089 -0.000287 -0.005238 0.005868 0.000552 12 H -0.000011 0.000013 0.000007 -0.001791 -0.001285 -0.000025 13 H 0.000000 0.000000 0.000001 -0.000021 0.000142 0.000001 14 H 0.000010 -0.000003 -0.000003 0.000298 0.000045 0.000001 15 O -0.000549 0.000199 -0.000311 -0.002873 0.002218 -0.054619 16 C 0.039225 -0.025555 -0.013394 -0.029744 -0.076122 0.449663 17 C -0.074331 -0.015241 -0.011131 0.423746 0.464879 -0.039914 18 C 0.413886 0.407998 0.399942 -0.053575 -0.037706 -0.018621 19 H 0.520299 -0.024621 -0.024404 -0.004641 -0.004008 -0.000386 20 H -0.024621 0.530217 -0.033389 0.007289 -0.006905 0.003623 21 H -0.024404 -0.033389 0.527810 -0.006869 0.006490 -0.000153 22 H -0.004641 0.007289 -0.006869 0.536457 -0.039872 0.006476 23 H -0.004008 -0.006905 0.006490 -0.039872 0.528501 -0.007178 24 H -0.000386 0.003623 -0.000153 0.006476 -0.007178 0.526101 25 H -0.000463 -0.000447 0.002793 -0.009318 0.006987 -0.037864 26 H 0.000000 0.000000 -0.000001 -0.000001 0.000001 -0.000035 27 H 0.000001 0.000004 -0.000023 0.000070 -0.000002 0.000121 28 H 0.000001 -0.000008 0.000010 -0.000003 -0.000007 -0.000275 25 26 27 28 1 C 0.022139 0.409005 0.330205 0.478105 2 C 0.023035 -0.080667 0.043727 -0.189777 3 C -0.040180 0.036614 -0.131345 0.153002 4 C -0.014915 0.002486 0.001722 0.023352 5 C 0.004446 -0.000602 0.002196 0.001124 6 C 0.003770 0.013661 -0.002651 -0.007158 7 C 0.014146 -0.015698 0.122430 -0.093098 8 H 0.000142 0.001835 0.000289 -0.000010 9 H 0.000000 -0.000032 0.000003 0.000015 10 H -0.000012 0.000000 0.000000 -0.000001 11 C -0.013290 0.000133 0.001446 0.001755 12 H 0.000013 0.000000 -0.000008 0.000006 13 H 0.000022 0.000000 -0.000001 -0.000001 14 H -0.000120 0.000000 0.000005 0.000005 15 O -0.042018 -0.000571 -0.003485 0.012830 16 C 0.405754 0.003096 -0.010996 -0.003957 17 C -0.047947 -0.000592 0.002508 0.002352 18 C 0.008985 -0.000068 0.000472 -0.000592 19 H -0.000463 0.000000 0.000001 0.000001 20 H -0.000447 0.000000 0.000004 -0.000008 21 H 0.002793 -0.000001 -0.000023 0.000010 22 H -0.009318 -0.000001 0.000070 -0.000003 23 H 0.006987 0.000001 -0.000002 -0.000007 24 H -0.037864 -0.000035 0.000121 -0.000275 25 H 0.571783 0.000438 0.000785 -0.004231 26 H 0.000438 0.513541 -0.025009 -0.019819 27 H 0.000785 -0.025009 0.517250 -0.031038 28 H -0.004231 -0.019819 -0.031038 0.496521 Mulliken charges: 1 1 C -0.658481 2 C 0.525069 3 C -0.256031 4 C 0.357714 5 C -0.235237 6 C -0.261302 7 C -0.162231 8 H 0.123126 9 H 0.119707 10 H 0.121109 11 C -0.527970 12 H 0.175903 13 H 0.161896 14 H 0.182912 15 O -0.311236 16 C -0.169077 17 C -0.138761 18 C -0.670682 19 H 0.159083 20 H 0.154493 21 H 0.155292 22 H 0.163645 23 H 0.163006 24 H 0.157986 25 H 0.145565 26 H 0.162285 27 H 0.181323 28 H 0.180896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.133977 2 C 0.525069 3 C -0.256031 4 C 0.357714 5 C -0.114128 6 C -0.141596 7 C -0.039105 11 C -0.007259 15 O -0.311236 16 C 0.134474 17 C 0.187889 18 C -0.201815 Electronic spatial extent (au): = 2306.8023 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8979 Y= 0.2469 Z= 0.9853 Tot= 1.3557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.4523 YY= -69.3492 ZZ= -78.1585 XY= -0.0180 XZ= -1.6418 YZ= 0.1465 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2010 YY= 3.3042 ZZ= -5.5052 XY= -0.0180 XZ= -1.6418 YZ= 0.1465 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6128 YYY= -0.0676 ZZZ= -5.2420 XYY= -4.7510 XXY= 1.3019 XXZ= 6.2718 XZZ= 4.4119 YZZ= 0.5366 YYZ= -1.6690 XYZ= -0.5581 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1869.2297 YYYY= -955.7890 ZZZZ= -359.3762 XXXY= -5.5275 XXXZ= -57.3848 YYYX= 1.4237 YYYZ= 0.3600 ZZZX= 0.8801 ZZZY= -0.2379 XXYY= -457.5933 XXZZ= -369.3671 YYZZ= -219.0254 XXYZ= -10.0716 YYXZ= -2.7934 ZZXY= -0.7725 N-N= 7.141812537507D+02 E-N=-2.599488950922D+03 KE= 5.019100299828D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.633774 29.225273 2 O -10.587322 16.006913 3 O -10.586171 16.010140 4 O -10.545080 16.005399 5 O -10.543706 16.005337 6 O -10.534111 16.000292 7 O -10.533472 16.004966 8 O -10.533420 16.008077 9 O -10.532846 16.010375 10 O -10.530284 16.006818 11 O -10.529320 16.008279 12 O -10.526067 16.006734 13 O -1.174585 2.463061 14 O -0.961529 1.496286 15 O -0.889933 1.393204 16 O -0.882872 1.448946 17 O -0.848493 1.559105 18 O -0.796274 1.458483 19 O -0.768758 1.471824 20 O -0.758042 1.513626 21 O -0.693842 1.404530 22 O -0.663185 1.465955 23 O -0.654820 1.443718 24 O -0.594323 1.350262 25 O -0.564046 1.205319 26 O -0.553784 1.301737 27 O -0.541788 1.297881 28 O -0.511588 1.241111 29 O -0.498052 1.177409 30 O -0.488094 1.266472 31 O -0.480726 1.157900 32 O -0.479157 1.007430 33 O -0.468136 1.081264 34 O -0.466220 1.288750 35 O -0.451206 1.353998 36 O -0.436257 1.210191 37 O -0.428558 1.356407 38 O -0.421454 1.358628 39 O -0.407709 1.094395 40 O -0.406740 1.303456 41 O -0.399498 1.440281 42 O -0.383334 1.466464 43 O -0.343394 2.061375 44 O -0.290022 1.150313 45 O -0.283399 1.366631 46 V 0.012430 0.247555 47 V 0.018569 0.629651 48 V 0.020603 0.252393 49 V 0.023010 0.531938 50 V 0.028558 0.225889 51 V 0.031562 1.071851 52 V 0.037958 0.293810 53 V 0.038896 0.260620 54 V 0.048936 0.234959 55 V 0.051843 0.196461 56 V 0.053515 0.260380 57 V 0.064475 0.204457 58 V 0.066982 0.235104 59 V 0.076919 0.238833 60 V 0.080291 0.247745 61 V 0.081544 0.241477 62 V 0.087074 0.236892 63 V 0.091016 0.317566 64 V 0.101518 0.256412 65 V 0.103814 0.276859 66 V 0.106950 0.254457 67 V 0.117236 0.367147 68 V 0.127733 0.327168 69 V 0.132232 0.469013 70 V 0.134823 0.318022 71 V 0.145629 0.490916 72 V 0.147876 0.344175 73 V 0.155533 0.391123 74 V 0.156950 0.476663 75 V 0.162188 0.309858 76 V 0.165164 0.343276 77 V 0.174596 0.442880 78 V 0.181759 0.871388 79 V 0.182748 0.650195 80 V 0.185411 0.597354 81 V 0.189339 0.520919 82 V 0.197317 0.565884 83 V 0.200083 0.605128 84 V 0.208511 0.606697 85 V 0.209811 0.589195 86 V 0.214588 1.007457 87 V 0.222092 0.592992 88 V 0.223732 0.768648 89 V 0.227235 0.714955 90 V 0.232570 0.611001 91 V 0.236388 0.611409 92 V 0.239122 0.622552 93 V 0.245578 0.610643 94 V 0.247929 0.754704 95 V 0.252452 0.849157 96 V 0.259276 0.805935 97 V 0.262257 0.909563 98 V 0.263698 0.882788 99 V 0.267790 0.797417 100 V 0.273714 0.822053 101 V 0.277481 0.978498 102 V 0.282643 1.019847 103 V 0.290532 1.095616 104 V 0.293851 0.914905 105 V 0.299278 0.883719 106 V 0.304794 1.009786 107 V 0.313888 0.992429 108 V 0.320211 0.831529 109 V 0.322972 0.953998 110 V 0.336516 1.249827 111 V 0.340469 1.077177 112 V 0.346815 1.495538 113 V 0.349225 1.279971 114 V 0.375952 1.147311 115 V 0.385405 0.946604 116 V 0.395853 0.988383 117 V 0.399280 1.241581 118 V 0.404278 1.112145 119 V 0.415252 1.699309 120 V 0.416666 0.997101 121 V 0.425476 1.025546 122 V 0.444651 1.226444 123 V 0.464622 0.966171 124 V 0.480318 1.213085 125 V 0.488282 1.317586 126 V 0.496726 1.361226 127 V 0.503721 1.175244 128 V 0.511715 1.093109 129 V 0.525470 1.384164 130 V 0.531740 1.367154 131 V 0.545739 1.222276 132 V 0.552334 1.381903 133 V 0.562609 1.362258 134 V 0.569330 1.460677 135 V 0.573223 1.422941 136 V 0.581159 1.413658 137 V 0.583098 1.380811 138 V 0.592638 1.657566 139 V 0.605467 1.691543 140 V 0.608790 1.540255 141 V 0.616583 1.375696 142 V 0.627748 1.547960 143 V 0.631522 1.690125 144 V 0.642956 1.546552 145 V 0.644277 1.511828 146 V 0.654902 1.666309 147 V 0.669025 1.679457 148 V 0.670706 1.790118 149 V 0.677318 1.699161 150 V 0.688236 1.628685 151 V 0.691581 1.499187 152 V 0.696854 1.704297 153 V 0.699229 1.605089 154 V 0.702465 1.711385 155 V 0.706293 1.759254 156 V 0.714461 1.682008 157 V 0.724568 1.595936 158 V 0.731467 1.607018 159 V 0.736717 1.621227 160 V 0.746629 1.770345 161 V 0.751854 1.786853 162 V 0.767774 1.780715 163 V 0.771514 1.976555 164 V 0.774734 1.792308 165 V 0.778407 1.839688 166 V 0.788614 1.745982 167 V 0.798584 1.843002 168 V 0.800028 1.738574 169 V 0.809899 1.717952 170 V 0.820596 1.854572 171 V 0.832022 1.772757 172 V 0.842493 1.918643 173 V 0.848849 1.789882 174 V 0.854966 1.787041 175 V 0.862377 1.770509 176 V 0.871729 1.826366 177 V 0.873405 1.828293 178 V 0.887432 1.988502 179 V 0.894094 1.833568 180 V 0.909988 2.020254 181 V 0.914202 1.967650 182 V 0.926318 2.157546 183 V 0.939583 1.681637 184 V 0.948865 1.710673 185 V 0.955602 1.808113 186 V 0.972706 1.661184 187 V 0.989956 1.640934 188 V 0.998677 1.794152 189 V 1.021617 1.681317 190 V 1.033304 1.705942 191 V 1.048368 1.985625 192 V 1.055222 1.747929 193 V 1.063580 1.688991 194 V 1.081163 1.755986 195 V 1.094691 1.767489 196 V 1.102962 1.720093 197 V 1.115677 1.849001 198 V 1.135278 1.761003 199 V 1.143090 1.770026 200 V 1.180991 1.908788 201 V 1.194419 1.885835 202 V 1.203415 1.871585 203 V 1.212075 1.957710 204 V 1.220080 1.870835 205 V 1.231178 1.888261 206 V 1.240078 2.041905 207 V 1.255964 2.110831 208 V 1.267999 2.032773 209 V 1.278091 2.079304 210 V 1.289424 2.182600 211 V 1.299376 2.146228 212 V 1.308840 2.190370 213 V 1.318119 2.284501 214 V 1.324007 2.127019 215 V 1.333612 2.286694 216 V 1.360825 2.266776 217 V 1.365283 2.321988 218 V 1.374887 2.277952 219 V 1.385967 2.376515 220 V 1.389610 2.468225 221 V 1.400789 2.299921 222 V 1.410388 2.330309 223 V 1.418567 2.537137 224 V 1.446842 2.393492 225 V 1.455595 2.422574 226 V 1.466659 2.542405 227 V 1.472450 2.666963 228 V 1.491220 2.422030 229 V 1.503283 2.687661 230 V 1.524309 2.157416 231 V 1.531732 2.565499 232 V 1.556754 2.394929 233 V 1.566088 2.463493 234 V 1.588771 2.826824 235 V 1.621398 2.797067 236 V 1.652624 2.521201 237 V 1.664930 2.461506 238 V 1.681011 2.467445 239 V 1.705424 2.702507 240 V 1.737872 2.769500 241 V 1.757896 2.849839 242 V 1.759814 2.587233 243 V 1.773655 2.779500 244 V 1.782350 2.481774 245 V 1.806683 2.662020 246 V 1.819602 2.677959 247 V 1.822238 3.009408 248 V 1.833124 3.044907 249 V 1.858433 2.746633 250 V 1.882475 2.669542 251 V 1.896559 2.690713 252 V 1.937040 2.872067 253 V 1.947023 2.963487 254 V 1.950612 2.846994 255 V 1.976337 2.714791 256 V 1.983594 2.776273 257 V 1.991427 2.779361 258 V 2.012856 2.943647 259 V 2.052795 3.062739 260 V 2.070135 2.969808 261 V 2.120628 3.012308 262 V 2.132055 3.308646 263 V 2.151392 3.128206 264 V 2.204898 3.612121 265 V 2.222298 3.401378 266 V 2.240346 3.739564 267 V 2.252217 3.655604 268 V 2.259387 3.874795 269 V 2.280298 3.927928 270 V 2.290195 4.005234 271 V 2.313624 3.993176 272 V 2.327161 3.907171 273 V 2.334877 3.903013 274 V 2.338239 3.812333 275 V 2.352674 3.909606 276 V 2.366912 3.679192 277 V 2.377675 3.768140 278 V 2.386583 3.408314 279 V 2.390813 3.601938 280 V 2.402521 3.905943 281 V 2.412783 3.884703 282 V 2.421205 3.563978 283 V 2.426241 3.904209 284 V 2.436382 3.681471 285 V 2.474777 3.640608 286 V 2.479151 3.890266 287 V 2.489589 3.778582 288 V 2.505757 3.624480 289 V 2.552950 3.835980 290 V 2.565750 3.755608 291 V 2.603455 3.797375 292 V 2.634259 4.315920 293 V 2.679016 3.983397 294 V 2.713039 4.005848 295 V 2.718104 3.941474 296 V 2.727418 4.326016 297 V 2.735917 4.395867 298 V 2.741227 4.368342 299 V 2.753138 4.295100 300 V 2.766364 4.203560 301 V 2.773917 5.257275 302 V 2.794053 4.229531 303 V 2.804813 4.329435 304 V 2.820284 4.246830 305 V 2.824677 4.385519 306 V 2.847535 4.531512 307 V 2.882071 5.050589 308 V 2.936054 5.975587 309 V 2.939007 4.845718 310 V 2.945059 6.012384 311 V 2.978841 5.312567 312 V 2.987225 4.912120 313 V 3.001754 5.203948 314 V 3.033941 5.204334 315 V 3.057978 5.636451 316 V 3.089736 5.552439 317 V 3.114154 5.445745 318 V 3.147635 5.409963 319 V 3.163212 5.151997 320 V 3.173485 5.173218 321 V 3.198052 5.695521 322 V 3.213650 5.522593 323 V 3.223314 5.641543 324 V 3.225841 5.337053 325 V 3.243545 6.100441 326 V 3.284212 5.855106 327 V 3.297844 5.904555 328 V 3.308470 5.859301 329 V 3.322020 5.740164 330 V 3.331201 5.634470 331 V 3.340828 5.804272 332 V 3.351145 5.665011 333 V 3.356473 5.873441 334 V 3.360823 5.582459 335 V 3.387155 5.443068 336 V 3.393327 5.578082 337 V 3.399783 5.534062 338 V 3.421105 5.385671 339 V 3.430547 5.498060 340 V 3.455226 5.879605 341 V 3.464481 5.382576 342 V 3.469312 5.685808 343 V 3.486231 5.722471 344 V 3.509731 5.495311 345 V 3.513004 5.271904 346 V 3.526742 5.772095 347 V 3.540361 5.824524 348 V 3.559982 6.045650 349 V 3.572631 5.710099 350 V 3.574726 5.835716 351 V 3.586301 5.678363 352 V 3.597374 5.666257 353 V 3.605971 5.926927 354 V 3.617481 5.801624 355 V 3.620443 5.618423 356 V 3.638734 5.747718 357 V 3.651320 5.718581 358 V 3.656829 5.903341 359 V 3.668414 6.038102 360 V 3.679425 5.701664 361 V 3.682936 5.550075 362 V 3.697752 5.845016 363 V 3.705961 6.218501 364 V 3.727291 5.890636 365 V 3.735221 5.965772 366 V 3.766196 6.283163 367 V 3.798240 6.199363 368 V 3.807050 6.361591 369 V 3.828280 6.159136 370 V 3.852140 6.138185 371 V 3.862733 5.743198 372 V 3.884355 5.943973 373 V 3.909261 5.995817 374 V 3.946189 6.014366 375 V 3.959798 6.163005 376 V 3.971955 6.065382 377 V 4.038776 6.432220 378 V 4.062020 6.133991 379 V 4.078804 6.337110 380 V 4.130934 6.193271 381 V 4.166254 6.575882 382 V 4.203416 6.298775 383 V 4.233937 6.280023 384 V 4.248378 6.312785 385 V 4.260280 6.320635 386 V 4.262105 6.327289 387 V 4.297964 6.404963 388 V 4.329608 6.602547 389 V 4.336862 6.572219 390 V 4.362200 6.697246 391 V 4.393409 6.658520 392 V 4.450410 7.074019 393 V 4.514913 7.274968 394 V 4.564979 7.380886 395 V 4.640915 7.336194 396 V 4.679728 7.350913 397 V 4.851823 7.862668 398 V 4.911288 8.051668 399 V 5.278588 9.039788 400 V 5.511195 11.441010 401 V 5.593962 11.878980 402 V 5.991536 12.337321 403 V 7.054811 10.473895 404 V 7.097738 10.520993 405 V 7.217490 10.664377 406 V 7.349196 10.811225 407 V 7.542772 11.016458 408 V 23.734031 60.294391 409 V 23.991334 60.340378 410 V 24.030770 60.363485 411 V 24.058394 60.381347 412 V 24.091249 60.440095 413 V 24.124822 60.467591 414 V 24.176649 60.433646 415 V 24.219989 60.495102 416 V 24.234644 60.515940 417 V 24.281133 60.540847 418 V 24.402157 60.596423 419 V 50.186126 123.702062 Total kinetic energy from orbitals= 5.019100299828D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/359133/Gau-28369.EIn" output file "/scratch/webmo-13362/359133/Gau-28369.EOu" message file "/scratch/webmo-13362/359133/Gau-28369.EMs" fchk file "/scratch/webmo-13362/359133/Gau-28369.EFC" mat. el file "/scratch/webmo-13362/359133/Gau-28369.EUF" Writing Wrt12E file "/scratch/webmo-13362/359133/Gau-28369.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 88410 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: 8. 1,3-Dimethyl-2-propoxybenzene Interatomic linear dependence detected; s-type subshell on C 3 discarded NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.53023 2 C 1 s Val( 2s) 1.07886 -0.17761 3 C 1 s Ryd( 3s) 0.00033 1.26556 4 C 1 s Ryd( 4s) 0.00004 3.19223 5 C 1 s Ryd( 5s) 0.00000 19.45805 6 C 1 px Val( 2p) 1.21421 -0.10685 7 C 1 px Ryd( 3p) 0.00246 0.66303 8 C 1 px Ryd( 4p) 0.00008 1.07121 9 C 1 px Ryd( 5p) 0.00002 2.76158 10 C 1 py Val( 2p) 1.09330 -0.08074 11 C 1 py Ryd( 3p) 0.00161 0.60277 12 C 1 py Ryd( 4p) 0.00018 1.38214 13 C 1 py Ryd( 5p) 0.00005 2.72537 14 C 1 pz Val( 2p) 1.21188 -0.10729 15 C 1 pz Ryd( 3p) 0.00130 0.60264 16 C 1 pz Ryd( 4p) 0.00012 0.97542 17 C 1 pz Ryd( 5p) 0.00001 2.69210 18 C 1 dxy Ryd( 3d) 0.00088 1.75897 19 C 1 dxy Ryd( 4d) 0.00008 3.40539 20 C 1 dxz Ryd( 3d) 0.00139 1.78538 21 C 1 dxz Ryd( 4d) 0.00005 3.41597 22 C 1 dyz Ryd( 3d) 0.00060 1.61540 23 C 1 dyz Ryd( 4d) 0.00004 3.18517 24 C 1 dx2y2 Ryd( 3d) 0.00087 1.76801 25 C 1 dx2y2 Ryd( 4d) 0.00005 3.38619 26 C 1 dz2 Ryd( 3d) 0.00116 1.67681 27 C 1 dz2 Ryd( 4d) 0.00004 3.24918 28 C 2 s Cor( 1s) 1.99999 -10.54501 29 C 2 s Val( 2s) 0.88916 -0.05853 30 C 2 s Ryd( 3s) 0.00056 1.09538 31 C 2 s Ryd( 4s) 0.00013 3.86807 32 C 2 s Ryd( 5s) 0.00001 16.69346 33 C 2 px Val( 2p) 1.06826 -0.04065 34 C 2 px Ryd( 3p) 0.00304 1.03230 35 C 2 px Ryd( 4p) 0.00022 0.80564 36 C 2 px Ryd( 5p) 0.00010 3.53521 37 C 2 py Val( 2p) 1.07047 -0.02690 38 C 2 py Ryd( 3p) 0.00449 1.40316 39 C 2 py Ryd( 4p) 0.00029 1.08517 40 C 2 py Ryd( 5p) 0.00009 3.73566 41 C 2 pz Val( 2p) 1.02657 -0.07857 42 C 2 pz Ryd( 3p) 0.00189 0.78469 43 C 2 pz Ryd( 4p) 0.00021 0.50740 44 C 2 pz Ryd( 5p) 0.00004 3.16611 45 C 2 dxy Ryd( 3d) 0.00053 2.30383 46 C 2 dxy Ryd( 4d) 0.00043 3.66562 47 C 2 dxz Ryd( 3d) 0.00086 2.40005 48 C 2 dxz Ryd( 4d) 0.00018 3.44780 49 C 2 dyz Ryd( 3d) 0.00049 1.90368 50 C 2 dyz Ryd( 4d) 0.00023 3.29663 51 C 2 dx2y2 Ryd( 4d) 0.00040 2.28468 52 C 2 dx2y2 Ryd( 3d) 0.00043 3.69288 53 C 2 dz2 Ryd( 3d) 0.00066 1.93399 54 C 2 dz2 Ryd( 4d) 0.00013 3.25780 55 C 3 s Cor( 1s) 1.99999 -10.58725 56 C 3 s Val( 2s) 0.81011 -0.04429 57 C 3 s Ryd( 3s) 0.00070 1.55812 58 C 3 s Ryd( 4s) 0.00001 18.97227 59 C 3 px Val( 2p) 0.83873 -0.00633 60 C 3 px Ryd( 3p) 0.00624 1.34225 61 C 3 px Ryd( 4p) 0.00040 0.89869 62 C 3 px Ryd( 5p) 0.00012 3.26850 63 C 3 py Val( 2p) 1.08058 -0.01330 64 C 3 py Ryd( 3p) 0.00260 1.32914 65 C 3 py Ryd( 4p) 0.00028 1.32403 66 C 3 py Ryd( 5p) 0.00019 3.44049 67 C 3 pz Val( 2p) 0.93319 -0.07006 68 C 3 pz Ryd( 3p) 0.00507 0.84084 69 C 3 pz Ryd( 4p) 0.00031 0.62010 70 C 3 pz Ryd( 5p) 0.00004 2.92912 71 C 3 dxy Ryd( 3d) 0.00127 2.54810 72 C 3 dxy Ryd( 4d) 0.00021 3.58174 73 C 3 dxz Ryd( 3d) 0.00074 2.31526 74 C 3 dxz Ryd( 4d) 0.00039 3.23772 75 C 3 dyz Ryd( 3d) 0.00074 2.13636 76 C 3 dyz Ryd( 4d) 0.00014 3.09989 77 C 3 dx2y2 Ryd( 3d) 0.00110 2.63216 78 C 3 dx2y2 Ryd( 4d) 0.00040 3.63820 79 C 3 dz2 Ryd( 3d) 0.00111 2.34964 80 C 3 dz2 Ryd( 4d) 0.00040 2.99035 81 C 4 s Cor( 1s) 1.99999 -10.54364 82 C 4 s Val( 2s) 0.88979 -0.05730 83 C 4 s Ryd( 3s) 0.00058 1.06296 84 C 4 s Ryd( 4s) 0.00016 3.54011 85 C 4 s Ryd( 5s) 0.00001 17.96601 86 C 4 px Val( 2p) 1.06439 -0.03969 87 C 4 px Ryd( 3p) 0.00339 1.09850 88 C 4 px Ryd( 4p) 0.00023 0.76116 89 C 4 px Ryd( 5p) 0.00008 3.58888 90 C 4 py Val( 2p) 1.07408 -0.02277 91 C 4 py Ryd( 3p) 0.00406 1.29353 92 C 4 py Ryd( 4p) 0.00028 1.16006 93 C 4 py Ryd( 5p) 0.00010 3.68788 94 C 4 pz Val( 2p) 1.02101 -0.07767 95 C 4 pz Ryd( 3p) 0.00222 0.78646 96 C 4 pz Ryd( 4p) 0.00024 0.52807 97 C 4 pz Ryd( 5p) 0.00004 3.17026 98 C 4 dxy Ryd( 4d) 0.00042 2.33636 99 C 4 dxy Ryd( 3d) 0.00051 3.65621 100 C 4 dxz Ryd( 3d) 0.00085 2.30210 101 C 4 dxz Ryd( 4d) 0.00017 3.46414 102 C 4 dyz Ryd( 3d) 0.00044 1.91443 103 C 4 dyz Ryd( 4d) 0.00024 3.27946 104 C 4 dx2y2 Ryd( 3d) 0.00058 2.35761 105 C 4 dx2y2 Ryd( 4d) 0.00036 3.71050 106 C 4 dz2 Ryd( 3d) 0.00066 1.99772 107 C 4 dz2 Ryd( 4d) 0.00013 3.25684 108 C 5 s Cor( 1s) 1.99999 -10.53318 109 C 5 s Val( 2s) 0.93800 -0.07514 110 C 5 s Ryd( 3s) 0.00098 1.46455 111 C 5 s Ryd( 4s) 0.00003 8.90470 112 C 5 s Ryd( 5s) 0.00001 11.73872 113 C 5 px Val( 2p) 1.06054 -0.03774 114 C 5 px Ryd( 3p) 0.00296 0.81348 115 C 5 px Ryd( 4p) 0.00037 0.72965 116 C 5 px Ryd( 5p) 0.00007 3.23789 117 C 5 py Val( 2p) 1.16267 -0.04342 118 C 5 py Ryd( 3p) 0.00570 1.47549 119 C 5 py Ryd( 4p) 0.00019 0.61557 120 C 5 py Ryd( 5p) 0.00004 3.77646 121 C 5 pz Val( 2p) 1.02947 -0.08117 122 C 5 pz Ryd( 3p) 0.00190 0.66219 123 C 5 pz Ryd( 4p) 0.00042 0.50645 124 C 5 pz Ryd( 5p) 0.00003 2.96763 125 C 5 dxy Ryd( 3d) 0.00059 2.27199 126 C 5 dxy Ryd( 4d) 0.00023 3.53183 127 C 5 dxz Ryd( 3d) 0.00103 2.23400 128 C 5 dxz Ryd( 4d) 0.00015 3.38594 129 C 5 dyz Ryd( 3d) 0.00049 1.81679 130 C 5 dyz Ryd( 4d) 0.00012 3.13983 131 C 5 dx2y2 Ryd( 3d) 0.00064 2.22331 132 C 5 dx2y2 Ryd( 4d) 0.00028 3.54753 133 C 5 dz2 Ryd( 3d) 0.00073 1.78174 134 C 5 dz2 Ryd( 4d) 0.00008 3.16895 135 C 6 s Cor( 1s) 1.99999 -10.53346 136 C 6 s Val( 2s) 0.94499 -0.08221 137 C 6 s Ryd( 3s) 0.00109 1.69878 138 C 6 s Ryd( 4s) 0.00001 3.10188 139 C 6 s Ryd( 5s) 0.00000 18.24166 140 C 6 px Val( 2p) 1.13074 -0.06012 141 C 6 px Ryd( 3p) 0.00490 1.21196 142 C 6 px Ryd( 4p) 0.00021 0.45220 143 C 6 px Ryd( 5p) 0.00004 3.42963 144 C 6 py Val( 2p) 1.06320 -0.00944 145 C 6 py Ryd( 3p) 0.00412 0.87358 146 C 6 py Ryd( 4p) 0.00017 0.86417 147 C 6 py Ryd( 5p) 0.00011 3.24346 148 C 6 pz Val( 2p) 1.05258 -0.08873 149 C 6 pz Ryd( 3p) 0.00246 0.80309 150 C 6 pz Ryd( 4p) 0.00029 0.40973 151 C 6 pz Ryd( 5p) 0.00002 2.96501 152 C 6 dxy Ryd( 3d) 0.00066 2.27965 153 C 6 dxy Ryd( 4d) 0.00017 3.46105 154 C 6 dxz Ryd( 3d) 0.00083 1.91058 155 C 6 dxz Ryd( 4d) 0.00015 3.22163 156 C 6 dyz Ryd( 3d) 0.00049 1.90186 157 C 6 dyz Ryd( 4d) 0.00009 3.11574 158 C 6 dx2y2 Ryd( 3d) 0.00056 2.61011 159 C 6 dx2y2 Ryd( 4d) 0.00035 3.52288 160 C 6 dz2 Ryd( 3d) 0.00072 1.97196 161 C 6 dz2 Ryd( 4d) 0.00008 3.05683 162 C 7 s Cor( 1s) 1.99999 -10.53367 163 C 7 s Val( 2s) 0.93755 -0.07540 164 C 7 s Ryd( 3s) 0.00103 1.46881 165 C 7 s Ryd( 4s) 0.00003 6.43777 166 C 7 s Ryd( 5s) 0.00001 14.27968 167 C 7 px Val( 2p) 1.08126 -0.04492 168 C 7 px Ryd( 3p) 0.00329 0.91224 169 C 7 px Ryd( 4p) 0.00034 0.73148 170 C 7 px Ryd( 5p) 0.00006 3.25625 171 C 7 py Val( 2p) 1.13699 -0.03505 172 C 7 py Ryd( 3p) 0.00535 1.34959 173 C 7 py Ryd( 4p) 0.00019 0.69558 174 C 7 py Ryd( 5p) 0.00006 3.68284 175 C 7 pz Val( 2p) 1.03468 -0.08419 176 C 7 pz Ryd( 3p) 0.00199 0.68464 177 C 7 pz Ryd( 4p) 0.00041 0.51527 178 C 7 pz Ryd( 5p) 0.00002 2.95399 179 C 7 dxy Ryd( 3d) 0.00047 2.33301 180 C 7 dxy Ryd( 4d) 0.00035 3.53779 181 C 7 dxz Ryd( 3d) 0.00105 2.09694 182 C 7 dxz Ryd( 4d) 0.00011 3.35733 183 C 7 dyz Ryd( 3d) 0.00041 1.83850 184 C 7 dyz Ryd( 4d) 0.00017 3.14593 185 C 7 dx2y2 Ryd( 3d) 0.00077 2.24163 186 C 7 dx2y2 Ryd( 4d) 0.00016 3.54922 187 C 7 dz2 Ryd( 3d) 0.00077 1.81932 188 C 7 dz2 Ryd( 4d) 0.00006 3.16303 189 H 8 s Val( 1s) 0.79103 0.08255 190 H 8 s Ryd( 2s) 0.00086 0.80076 191 H 8 s Ryd( 3s) 0.00016 2.41563 192 H 8 px Ryd( 2p) 0.00023 2.27673 193 H 8 py Ryd( 2p) 0.00040 2.49675 194 H 8 pz Ryd( 2p) 0.00012 1.99608 195 H 9 s Val( 1s) 0.78832 0.08628 196 H 9 s Ryd( 2s) 0.00112 0.75349 197 H 9 s Ryd( 3s) 0.00013 2.37706 198 H 9 px Ryd( 2p) 0.00048 2.44850 199 H 9 py Ryd( 2p) 0.00004 2.25291 200 H 9 pz Ryd( 2p) 0.00022 2.06154 201 H 10 s Val( 1s) 0.79075 0.08384 202 H 10 s Ryd( 2s) 0.00082 0.80941 203 H 10 s Ryd( 3s) 0.00017 2.41615 204 H 10 px Ryd( 2p) 0.00011 2.19729 205 H 10 py Ryd( 2p) 0.00055 2.59826 206 H 10 pz Ryd( 2p) 0.00009 1.97563 207 C 11 s Cor( 1s) 1.99999 -10.52602 208 C 11 s Val( 2s) 1.07809 -0.17253 209 C 11 s Ryd( 3s) 0.00036 1.19964 210 C 11 s Ryd( 4s) 0.00003 2.62087 211 C 11 s Ryd( 5s) 0.00000 20.66242 212 C 11 px Val( 2p) 1.18284 -0.09564 213 C 11 px Ryd( 3p) 0.00240 0.64063 214 C 11 px Ryd( 4p) 0.00009 0.90453 215 C 11 px Ryd( 5p) 0.00003 2.94187 216 C 11 py Val( 2p) 1.12603 -0.08347 217 C 11 py Ryd( 3p) 0.00230 0.68124 218 C 11 py Ryd( 4p) 0.00016 0.98360 219 C 11 py Ryd( 5p) 0.00004 2.91903 220 C 11 pz Val( 2p) 1.20764 -0.10253 221 C 11 pz Ryd( 3p) 0.00116 0.59859 222 C 11 pz Ryd( 4p) 0.00012 0.75226 223 C 11 pz Ryd( 5p) 0.00001 2.89155 224 C 11 dxy Ryd( 3d) 0.00141 1.88110 225 C 11 dxy Ryd( 4d) 0.00004 3.50499 226 C 11 dxz Ryd( 3d) 0.00138 1.79425 227 C 11 dxz Ryd( 4d) 0.00006 3.44326 228 C 11 dyz Ryd( 3d) 0.00068 1.62266 229 C 11 dyz Ryd( 4d) 0.00002 3.17682 230 C 11 dx2y2 Ryd( 3d) 0.00030 1.67951 231 C 11 dx2y2 Ryd( 4d) 0.00009 3.33313 232 C 11 dz2 Ryd( 3d) 0.00111 1.67322 233 C 11 dz2 Ryd( 4d) 0.00004 3.24810 234 H 12 s Val( 1s) 0.78342 0.06837 235 H 12 s Ryd( 2s) 0.00090 0.59476 236 H 12 s Ryd( 3s) 0.00005 2.41086 237 H 12 px Ryd( 2p) 0.00023 2.28059 238 H 12 py Ryd( 2p) 0.00007 2.05135 239 H 12 pz Ryd( 2p) 0.00022 2.25096 240 H 13 s Val( 1s) 0.78826 0.07215 241 H 13 s Ryd( 2s) 0.00064 0.62132 242 H 13 s Ryd( 3s) 0.00006 2.31996 243 H 13 px Ryd( 2p) 0.00018 2.21387 244 H 13 py Ryd( 2p) 0.00030 2.39968 245 H 13 pz Ryd( 2p) 0.00004 1.97574 246 H 14 s Val( 1s) 0.77118 0.08589 247 H 14 s Ryd( 2s) 0.00110 0.81997 248 H 14 s Ryd( 3s) 0.00009 2.16303 249 H 14 px Ryd( 2p) 0.00012 2.11677 250 H 14 py Ryd( 2p) 0.00010 2.04734 251 H 14 pz Ryd( 2p) 0.00030 2.48315 252 O 15 s Cor( 1s) 2.00000 -19.63370 253 O 15 s Val( 2s) 1.58785 -0.76877 254 O 15 s Ryd( 3s) 0.00153 2.50145 255 O 15 s Ryd( 4s) 0.00009 1.84961 256 O 15 s Ryd( 5s) 0.00000 49.04832 257 O 15 px Val( 2p) 1.40014 -0.29902 258 O 15 px Ryd( 3p) 0.00223 1.18707 259 O 15 px Ryd( 4p) 0.00041 1.19113 260 O 15 px Ryd( 5p) 0.00001 5.09360 261 O 15 py Val( 2p) 1.88642 -0.37149 262 O 15 py Ryd( 3p) 0.00547 0.84162 263 O 15 py Ryd( 4p) 0.00022 1.12192 264 O 15 py Ryd( 5p) 0.00000 5.25477 265 O 15 pz Val( 2p) 1.70619 -0.36631 266 O 15 pz Ryd( 3p) 0.00356 0.75656 267 O 15 pz Ryd( 4p) 0.00052 0.96922 268 O 15 pz Ryd( 5p) 0.00002 5.31064 269 O 15 dxy Ryd( 3d) 0.00050 2.13112 270 O 15 dxy Ryd( 4d) 0.00004 7.10775 271 O 15 dxz Ryd( 3d) 0.00393 2.39360 272 O 15 dxz Ryd( 4d) 0.00003 7.27395 273 O 15 dyz Ryd( 3d) 0.00269 1.96457 274 O 15 dyz Ryd( 4d) 0.00002 7.01311 275 O 15 dx2y2 Ryd( 3d) 0.00101 2.08490 276 O 15 dx2y2 Ryd( 4d) 0.00003 7.04396 277 O 15 dz2 Ryd( 3d) 0.00284 1.92356 278 O 15 dz2 Ryd( 4d) 0.00004 7.02562 279 C 16 s Cor( 1s) 1.99999 -10.58611 280 C 16 s Val( 2s) 1.00567 -0.17080 281 C 16 s Ryd( 3s) 0.00218 1.30782 282 C 16 s Ryd( 4s) 0.00027 6.78185 283 C 16 s Ryd( 5s) 0.00001 16.19517 284 C 16 px Val( 2p) 0.87616 -0.05527 285 C 16 px Ryd( 3p) 0.00353 0.93392 286 C 16 px Ryd( 4p) 0.00040 0.67403 287 C 16 px Ryd( 5p) 0.00007 2.95102 288 C 16 py Val( 2p) 1.07452 -0.08856 289 C 16 py Ryd( 3p) 0.00071 0.76490 290 C 16 py Ryd( 4p) 0.00022 0.60849 291 C 16 py Ryd( 5p) 0.00011 2.93066 292 C 16 pz Val( 2p) 1.03834 -0.07665 293 C 16 pz Ryd( 3p) 0.00440 0.87045 294 C 16 pz Ryd( 4p) 0.00025 0.58454 295 C 16 pz Ryd( 5p) 0.00011 3.03335 296 C 16 dxy Ryd( 3d) 0.00125 1.99919 297 C 16 dxy Ryd( 4d) 0.00005 3.17707 298 C 16 dxz Ryd( 3d) 0.00156 2.18584 299 C 16 dxz Ryd( 4d) 0.00011 3.34740 300 C 16 dyz Ryd( 3d) 0.00159 2.11901 301 C 16 dyz Ryd( 4d) 0.00009 3.27954 302 C 16 dx2y2 Ryd( 3d) 0.00105 2.03312 303 C 16 dx2y2 Ryd( 4d) 0.00009 3.21068 304 C 16 dz2 Ryd( 3d) 0.00039 1.87130 305 C 16 dz2 Ryd( 4d) 0.00026 2.94490 306 C 17 s Cor( 1s) 1.99999 -10.53336 307 C 17 s Val( 2s) 1.03872 -0.17237 308 C 17 s Ryd( 3s) 0.00156 1.23880 309 C 17 s Ryd( 4s) 0.00020 5.30077 310 C 17 s Ryd( 5s) 0.00000 18.37778 311 C 17 px Val( 2p) 1.10892 -0.08170 312 C 17 px Ryd( 3p) 0.00222 0.81747 313 C 17 px Ryd( 4p) 0.00022 0.53209 314 C 17 px Ryd( 5p) 0.00005 3.20312 315 C 17 py Val( 2p) 1.13267 -0.09188 316 C 17 py Ryd( 3p) 0.00111 0.65242 317 C 17 py Ryd( 4p) 0.00026 0.50781 318 C 17 py Ryd( 5p) 0.00006 3.22205 319 C 17 pz Val( 2p) 1.13727 -0.08616 320 C 17 pz Ryd( 3p) 0.00183 0.76235 321 C 17 pz Ryd( 4p) 0.00017 0.46457 322 C 17 pz Ryd( 5p) 0.00003 3.23930 323 C 17 dxy Ryd( 3d) 0.00079 1.73269 324 C 17 dxy Ryd( 4d) 0.00014 3.41097 325 C 17 dxz Ryd( 3d) 0.00137 1.83847 326 C 17 dxz Ryd( 4d) 0.00007 3.50224 327 C 17 dyz Ryd( 3d) 0.00153 1.81397 328 C 17 dyz Ryd( 4d) 0.00006 3.53130 329 C 17 dx2y2 Ryd( 3d) 0.00068 1.68471 330 C 17 dx2y2 Ryd( 4d) 0.00019 3.36350 331 C 17 dz2 Ryd( 4d) 0.00017 1.57354 332 C 17 dz2 Ryd( 3d) 0.00019 3.14678 333 C 18 s Cor( 1s) 1.99999 -10.52928 334 C 18 s Val( 2s) 1.08704 -0.18993 335 C 18 s Ryd( 3s) 0.00049 0.98702 336 C 18 s Ryd( 4s) 0.00002 5.68772 337 C 18 s Ryd( 5s) 0.00000 18.87946 338 C 18 px Val( 2p) 1.12002 -0.08880 339 C 18 px Ryd( 3p) 0.00098 0.60942 340 C 18 px Ryd( 4p) 0.00010 0.87845 341 C 18 px Ryd( 5p) 0.00003 2.78940 342 C 18 py Val( 2p) 1.19671 -0.10242 343 C 18 py Ryd( 3p) 0.00180 0.63366 344 C 18 py Ryd( 4p) 0.00002 0.94903 345 C 18 py Ryd( 5p) 0.00002 2.82997 346 C 18 pz Val( 2p) 1.17518 -0.09980 347 C 18 pz Ryd( 3p) 0.00123 0.62543 348 C 18 pz Ryd( 4p) 0.00006 0.90218 349 C 18 pz Ryd( 5p) 0.00001 2.81497 350 C 18 dxy Ryd( 3d) 0.00085 1.82015 351 C 18 dxy Ryd( 4d) 0.00004 3.06596 352 C 18 dxz Ryd( 3d) 0.00146 1.93977 353 C 18 dxz Ryd( 4d) 0.00002 3.24004 354 C 18 dyz Ryd( 3d) 0.00155 1.92078 355 C 18 dyz Ryd( 4d) 0.00002 3.22707 356 C 18 dx2y2 Ryd( 3d) 0.00068 1.80316 357 C 18 dx2y2 Ryd( 4d) 0.00003 3.05208 358 C 18 dz2 Ryd( 3d) 0.00014 1.67613 359 C 18 dz2 Ryd( 4d) 0.00005 2.88025 360 H 19 s Val( 1s) 0.78903 0.06985 361 H 19 s Ryd( 2s) 0.00054 0.42789 362 H 19 s Ryd( 3s) 0.00003 2.39662 363 H 19 px Ryd( 2p) 0.00009 2.05791 364 H 19 py Ryd( 2p) 0.00019 2.28370 365 H 19 pz Ryd( 2p) 0.00013 2.13291 366 H 20 s Val( 1s) 0.79933 0.06236 367 H 20 s Ryd( 2s) 0.00090 0.58749 368 H 20 s Ryd( 3s) 0.00006 2.27216 369 H 20 px Ryd( 2p) 0.00022 2.28603 370 H 20 py Ryd( 2p) 0.00006 1.99489 371 H 20 pz Ryd( 2p) 0.00016 2.18287 372 H 21 s Val( 1s) 0.79855 0.06326 373 H 21 s Ryd( 2s) 0.00087 0.58912 374 H 21 s Ryd( 3s) 0.00006 2.27421 375 H 21 px Ryd( 2p) 0.00006 1.99540 376 H 21 py Ryd( 2p) 0.00021 2.27330 377 H 21 pz Ryd( 2p) 0.00016 2.19312 378 H 22 s Val( 1s) 0.79293 0.06749 379 H 22 s Ryd( 2s) 0.00123 0.68215 380 H 22 s Ryd( 3s) 0.00007 2.43854 381 H 22 px Ryd( 2p) 0.00030 2.27821 382 H 22 py Ryd( 2p) 0.00009 2.11120 383 H 22 pz Ryd( 2p) 0.00024 2.30400 384 H 23 s Val( 1s) 0.79555 0.06628 385 H 23 s Ryd( 2s) 0.00152 0.60959 386 H 23 s Ryd( 3s) 0.00008 2.38597 387 H 23 px Ryd( 2p) 0.00009 2.10417 388 H 23 py Ryd( 2p) 0.00033 2.37800 389 H 23 pz Ryd( 2p) 0.00024 2.20245 390 H 24 s Val( 1s) 0.81412 0.05229 391 H 24 s Ryd( 2s) 0.00082 0.70308 392 H 24 s Ryd( 3s) 0.00005 2.28853 393 H 24 px Ryd( 2p) 0.00034 2.32930 394 H 24 py Ryd( 2p) 0.00012 2.10700 395 H 24 pz Ryd( 2p) 0.00035 2.31474 396 H 25 s Val( 1s) 0.82968 0.04239 397 H 25 s Ryd( 2s) 0.00150 0.69879 398 H 25 s Ryd( 3s) 0.00006 2.38155 399 H 25 px Ryd( 2p) 0.00009 2.10737 400 H 25 py Ryd( 2p) 0.00047 2.46358 401 H 25 pz Ryd( 2p) 0.00026 2.21916 402 H 26 s Val( 1s) 0.78340 0.07212 403 H 26 s Ryd( 2s) 0.00067 0.62435 404 H 26 s Ryd( 3s) 0.00006 2.30880 405 H 26 px Ryd( 2p) 0.00029 2.37391 406 H 26 py Ryd( 2p) 0.00017 2.23730 407 H 26 pz Ryd( 2p) 0.00004 1.97670 408 H 27 s Val( 1s) 0.78510 0.06361 409 H 27 s Ryd( 2s) 0.00080 0.61823 410 H 27 s Ryd( 3s) 0.00007 2.39088 411 H 27 px Ryd( 2p) 0.00013 2.12029 412 H 27 py Ryd( 2p) 0.00011 2.13215 413 H 27 pz Ryd( 2p) 0.00027 2.33805 414 H 28 s Val( 1s) 0.77470 0.07936 415 H 28 s Ryd( 2s) 0.00110 0.83515 416 H 28 s Ryd( 3s) 0.00009 2.11343 417 H 28 px Ryd( 2p) 0.00016 2.16424 418 H 28 py Ryd( 2p) 0.00007 2.03967 419 H 28 pz Ryd( 2p) 0.00029 2.42380 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom O 15 Population inversion found on atom C 16 Population inversion found on atom C 17 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.60960 1.99999 4.59826 0.01135 6.60960 C 2 -0.06985 1.99999 4.05445 0.01541 6.06985 C 3 0.31493 1.99999 3.66261 0.02246 5.68507 C 4 -0.06500 1.99999 4.04927 0.01574 6.06500 C 5 -0.20774 1.99999 4.19069 0.01705 6.20774 C 6 -0.20900 1.99999 4.19152 0.01749 6.20900 C 7 -0.20758 1.99999 4.19048 0.01711 6.20758 H 8 0.20720 0.00000 0.79103 0.00177 0.79280 H 9 0.20969 0.00000 0.78832 0.00199 0.79031 H 10 0.20752 0.00000 0.79075 0.00174 0.79248 C 11 -0.60640 1.99999 4.59458 0.01183 6.60640 H 12 0.21510 0.00000 0.78342 0.00148 0.78490 H 13 0.21052 0.00000 0.78826 0.00122 0.78948 H 14 0.22711 0.00000 0.77118 0.00171 0.77289 O 15 -0.60580 2.00000 6.58060 0.02520 8.60580 C 16 -0.01340 1.99999 3.99469 0.01872 6.01340 C 17 -0.43047 1.99999 4.41758 0.01290 6.43047 C 18 -0.58854 1.99999 4.57894 0.00961 6.58854 H 19 0.20999 0.00000 0.78903 0.00098 0.79001 H 20 0.19927 0.00000 0.79933 0.00140 0.80073 H 21 0.20008 0.00000 0.79855 0.00137 0.79992 H 22 0.20514 0.00000 0.79293 0.00193 0.79486 H 23 0.20220 0.00000 0.79555 0.00226 0.79780 H 24 0.18419 0.00000 0.81412 0.00169 0.81581 H 25 0.16794 0.00000 0.82968 0.00238 0.83206 H 26 0.21537 0.00000 0.78340 0.00123 0.78463 H 27 0.21352 0.00000 0.78510 0.00138 0.78648 H 28 0.22360 0.00000 0.77470 0.00170 0.77640 ==================================================================== * Total * 0.00000 23.99991 65.77901 0.22107 90.00000 Natural Population --------------------------------------------------------- Core 23.99991 ( 99.9996% of 24) Valence 65.77901 ( 99.6652% of 66) Natural Minimal Basis 89.77893 ( 99.7544% of 90) Natural Rydberg Basis 0.22107 ( 0.2456% of 90) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.08)2p( 3.52)3p( 0.01) C 2 [core]2s( 0.89)2p( 3.17)3p( 0.01) C 3 [core]2s( 0.81)2p( 2.85)3p( 0.01) C 4 [core]2s( 0.89)2p( 3.16)3p( 0.01) C 5 [core]2s( 0.94)2p( 3.25)3p( 0.01) C 6 [core]2s( 0.94)2p( 3.25)3p( 0.01) C 7 [core]2s( 0.94)2p( 3.25)3p( 0.01) H 8 1s( 0.79) H 9 1s( 0.79) H 10 1s( 0.79) C 11 [core]2s( 1.08)2p( 3.52)3p( 0.01) H 12 1s( 0.78) H 13 1s( 0.79) H 14 1s( 0.77) O 15 [core]2s( 1.59)2p( 4.99)3p( 0.01)3d( 0.01) C 16 [core]2s( 1.01)2p( 2.99)3p( 0.01)3d( 0.01) C 17 [core]2s( 1.04)2p( 3.38)3p( 0.01) C 18 [core]2s( 1.09)2p( 3.49) H 19 1s( 0.79) H 20 1s( 0.80) H 21 1s( 0.80) H 22 1s( 0.79) H 23 1s( 0.80) H 24 1s( 0.81) H 25 1s( 0.83) H 26 1s( 0.78) H 27 1s( 0.79) H 28 1s( 0.77) 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 86.40824 3.59176 12 28 0 5 3 3 2 2 1.67 87.07181 2.92819 12 29 0 4 2 3 3 2 1.66 87.71790 2.28210 12 30 0 3 1 3 4 2 1.64 88.35135 1.64865 12 31 0 2 0 3 5 2 1.40 88.35135 1.64865 12 31 0 2 0 3 6 2 1.64 88.35135 1.64865 12 31 0 2 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 23.99991 (100.000% of 24) Valence Lewis 64.35144 ( 97.502% of 66) ================== ============================= Total Lewis 88.35135 ( 98.168% of 90) ----------------------------------------------------- Valence non-Lewis 1.51533 ( 1.684% of 90) Rydberg non-Lewis 0.13332 ( 0.148% of 90) ================== ============================= Total non-Lewis 1.64865 ( 1.832% of 90) ------------------------------------------------------- (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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) C 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) C 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR ( 1) C 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.95144) LP ( 1) O 15 s( 30.58%)p 2.27( 69.30%)d 0.00( 0.11%) 0.0000 0.5529 0.0121 0.0012 0.0000 0.1792 0.0021 0.0038 0.0004 -0.5598 -0.0043 0.0009 0.0000 -0.5894 -0.0064 0.0066 -0.0018 0.0054 -0.0009 0.0088 -0.0003 -0.0218 0.0013 0.0049 -0.0006 -0.0225 0.0013 14. (1.92412) LP ( 2) O 15 s( 9.41%)p 9.61( 90.46%)d 0.01( 0.13%) 0.0000 0.3067 0.0049 0.0014 0.0000 -0.1904 -0.0059 0.0006 0.0004 0.7795 0.0055 -0.0003 -0.0004 -0.5105 -0.0070 0.0066 -0.0009 -0.0042 0.0006 -0.0049 0.0007 0.0256 -0.0017 -0.0009 -0.0004 -0.0245 0.0013 15. (1.98055) BD ( 1) C 1- C 2 ( 48.77%) 0.6983* C 1 s( 30.21%)p 2.31( 69.68%)d 0.00( 0.11%) 0.0000 0.5495 -0.0131 -0.0002 0.0001 -0.2301 0.0088 0.0019 -0.0008 -0.7783 0.0082 0.0084 0.0034 0.1945 -0.0023 -0.0042 0.0012 0.0144 -0.0003 -0.0040 -0.0002 -0.0125 0.0001 -0.0226 0.0004 -0.0151 0.0009 ( 51.23%) 0.7158* C 2 s( 31.20%)p 2.20( 68.75%)d 0.00( 0.04%) 0.0000 0.5586 0.0015 0.0028 -0.0001 0.2513 -0.0089 -0.0007 -0.0001 0.7696 0.0005 -0.0048 0.0018 -0.1789 0.0021 -0.0007 0.0004 0.0049 -0.0060 -0.0087 -0.0063 -0.0050 0.0033 -0.0091 0.0052 -0.0111 -0.0020 16. (1.98570) BD ( 1) C 1- H 26 ( 60.74%) 0.7793* C 1 s( 23.26%)p 3.30( 76.65%)d 0.00( 0.08%) 0.0000 0.4823 0.0021 0.0007 0.0001 -0.6966 -0.0168 -0.0007 0.0004 0.5089 -0.0096 0.0041 0.0016 -0.1478 0.0068 -0.0032 0.0000 -0.0193 0.0037 0.0054 -0.0012 -0.0041 -0.0004 0.0119 -0.0007 -0.0164 0.0009 ( 39.26%) 0.6266* H 26 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0007 -0.0004 0.0179 -0.0131 0.0041 17. (1.97821) BD ( 1) C 1- H 27 ( 60.60%) 0.7785* C 1 s( 22.85%)p 3.37( 77.06%)d 0.00( 0.09%) 0.0000 0.4780 0.0051 0.0002 0.0003 0.4584 0.0002 0.0018 0.0001 0.3645 -0.0157 0.0024 0.0009 0.6536 0.0085 0.0035 -0.0002 0.0090 -0.0012 0.0212 -0.0006 0.0125 0.0026 0.0032 0.0002 0.0134 -0.0006 ( 39.40%) 0.6277* H 27 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0014 -0.0001 -0.0110 -0.0095 -0.0169 18. (1.98752) BD ( 1) C 1- H 28 ( 61.21%) 0.7823* C 1 s( 23.66%)p 3.22( 76.26%)d 0.00( 0.09%) 0.0000 0.4864 0.0042 -0.0005 -0.0004 0.5001 0.0066 -0.0017 -0.0003 0.0161 -0.0170 0.0033 0.0010 -0.7155 -0.0018 -0.0014 0.0006 -0.0023 -0.0006 -0.0245 0.0007 0.0042 -0.0014 0.0066 0.0014 0.0140 0.0015 ( 38.79%) 0.6228* H 28 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0015 -0.0003 -0.0131 0.0012 0.0185 19. (1.97202) BD ( 1) C 2- C 3 ( 50.44%) 0.7102* C 2 s( 33.78%)p 1.96( 66.13%)d 0.00( 0.09%) 0.0000 0.5812 0.0011 0.0004 0.0004 0.4614 0.0113 -0.0021 0.0012 -0.6271 -0.0100 0.0088 0.0014 -0.2341 -0.0091 -0.0015 -0.0008 -0.0150 0.0072 -0.0118 -0.0036 0.0073 -0.0044 -0.0102 -0.0007 -0.0159 -0.0036 ( 49.56%) 0.7040* C 3 s( 37.82%)p 1.64( 62.10%)d 0.00( 0.08%) 0.0000 0.6150 -0.0002 0.0003 -0.3772 -0.0104 0.0033 -0.0017 0.6509 -0.0066 -0.0008 0.0018 0.2338 0.0116 -0.0031 0.0018 -0.0137 0.0053 -0.0112 -0.0070 0.0096 -0.0011 -0.0084 0.0010 -0.0133 -0.0050 20. (1.64596) BD ( 2) C 2- C 3 ( 49.75%) 0.7053* C 2 s( 0.02%)p99.99( 99.94%)d 2.60( 0.05%) 0.0000 0.0118 -0.0061 0.0016 0.0001 -0.5084 0.0102 -0.0059 -0.0001 -0.0423 0.0071 0.0014 -0.0001 -0.8596 0.0035 0.0057 0.0003 0.0112 0.0007 -0.0027 0.0001 0.0180 -0.0002 -0.0023 0.0007 0.0006 -0.0015 ( 50.25%) 0.7089* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0005 -0.0053 0.0001 -0.5236 -0.0279 -0.0066 -0.0006 0.0011 -0.0079 -0.0019 0.0000 -0.8512 -0.0026 -0.0067 0.0004 -0.0039 0.0014 0.0067 0.0010 -0.0051 0.0027 0.0067 0.0006 -0.0154 -0.0072 21. (1.97145) BD ( 1) C 2- C 7 ( 51.01%) 0.7142* C 2 s( 34.85%)p 1.87( 65.07%)d 0.00( 0.08%) 0.0000 0.5903 -0.0044 -0.0035 0.0000 -0.6817 -0.0081 0.0001 -0.0025 -0.1095 -0.0203 0.0022 -0.0001 0.4165 0.0061 0.0001 0.0015 0.0076 -0.0006 -0.0215 0.0003 -0.0051 0.0000 0.0049 -0.0103 -0.0093 -0.0052 ( 48.99%) 0.6999* C 7 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.11%) 0.0000 0.6007 -0.0078 -0.0018 0.0002 0.6750 -0.0057 -0.0099 0.0027 0.1448 -0.0317 0.0017 -0.0007 -0.4002 0.0054 0.0063 -0.0016 0.0011 -0.0043 -0.0277 -0.0011 -0.0006 0.0026 0.0125 -0.0064 -0.0103 -0.0046 22. (1.97098) BD ( 1) C 3- C 4 ( 49.64%) 0.7046* C 3 s( 37.67%)p 1.65( 62.25%)d 0.00( 0.07%) 0.0000 0.6138 -0.0007 0.0003 -0.2101 -0.0185 0.0030 -0.0012 -0.7491 0.0027 0.0027 -0.0022 0.1293 0.0129 -0.0030 0.0018 0.0099 -0.0023 -0.0080 -0.0077 -0.0057 0.0011 -0.0158 0.0031 -0.0142 -0.0044 ( 50.36%) 0.7096* C 4 s( 33.73%)p 1.96( 66.18%)d 0.00( 0.09%) 0.0000 0.5808 0.0002 0.0002 0.0005 0.2800 0.0140 -0.0011 0.0008 0.7495 0.0042 -0.0087 -0.0018 -0.1458 -0.0108 0.0002 -0.0005 0.0091 -0.0060 -0.0092 -0.0062 -0.0041 0.0037 -0.0176 0.0031 -0.0170 -0.0023 23. (1.98922) BD ( 1) C 3- O 15 ( 32.36%) 0.5689* C 3 s( 24.20%)p 3.13( 75.67%)d 0.01( 0.13%) 0.0000 0.4919 -0.0010 -0.0010 0.7332 -0.0162 -0.0063 -0.0025 0.1208 0.0008 -0.0030 -0.0001 -0.4499 0.0426 0.0015 0.0016 0.0075 -0.0008 -0.0200 0.0137 -0.0026 0.0032 0.0210 -0.0063 -0.0099 -0.0088 ( 67.64%) 0.8224* O 15 s( 32.35%)p 2.08( 67.44%)d 0.01( 0.21%) 0.0000 0.5687 -0.0076 -0.0028 -0.0002 -0.6914 0.0149 0.0042 0.0007 -0.1116 0.0041 0.0014 -0.0004 0.4284 0.0062 0.0011 -0.0016 0.0052 0.0000 -0.0385 -0.0025 -0.0032 -0.0007 0.0203 0.0012 0.0124 -0.0008 24. (1.97174) BD ( 1) C 4- C 5 ( 50.98%) 0.7140* C 4 s( 34.81%)p 1.87( 65.11%)d 0.00( 0.08%) 0.0000 0.5900 -0.0041 -0.0036 0.0000 -0.6875 -0.0028 0.0003 -0.0022 -0.1222 0.0234 -0.0027 0.0010 0.4037 0.0021 0.0002 0.0016 -0.0012 -0.0044 -0.0221 -0.0001 0.0005 0.0026 0.0080 -0.0091 -0.0088 -0.0049 ( 49.02%) 0.7001* C 5 s( 36.14%)p 1.76( 63.75%)d 0.00( 0.11%) 0.0000 0.6011 -0.0072 -0.0022 0.0000 0.6813 -0.0134 -0.0094 0.0022 0.0840 0.0283 -0.0053 0.0015 -0.4063 0.0096 0.0060 -0.0014 0.0089 0.0008 -0.0263 -0.0002 -0.0053 -0.0005 0.0104 -0.0079 -0.0108 -0.0048 25. (1.66249) BD ( 2) C 4- C 5 ( 49.47%) 0.7033* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0010 0.0036 -0.0015 -0.0004 0.5084 -0.0066 0.0082 -0.0003 -0.0218 0.0041 -0.0006 -0.0003 0.8604 -0.0063 -0.0117 -0.0005 0.0057 0.0018 -0.0076 0.0020 0.0085 0.0027 -0.0076 0.0014 0.0132 -0.0023 ( 50.53%) 0.7109* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0011 0.0013 -0.0002 0.0000 0.5145 0.0093 0.0072 0.0002 -0.0210 -0.0011 -0.0006 -0.0001 0.8567 0.0125 0.0128 0.0000 0.0064 0.0003 0.0079 -0.0008 0.0125 0.0015 0.0073 -0.0006 -0.0112 0.0015 26. (1.98028) BD ( 1) C 4- C 11 ( 51.37%) 0.7167* C 4 s( 31.31%)p 2.19( 68.65%)d 0.00( 0.04%) 0.0000 0.5595 0.0023 0.0026 -0.0002 0.4356 -0.0092 -0.0027 -0.0006 -0.6496 0.0016 0.0040 -0.0016 -0.2733 0.0029 -0.0009 0.0007 -0.0074 0.0083 -0.0107 -0.0041 0.0054 -0.0046 -0.0051 0.0008 -0.0095 -0.0026 ( 48.63%) 0.6973* C 11 s( 30.15%)p 2.31( 69.74%)d 0.00( 0.11%) 0.0000 0.5489 -0.0131 0.0002 0.0001 -0.4285 0.0105 0.0040 -0.0013 0.6600 -0.0052 -0.0075 0.0025 0.2792 -0.0029 -0.0051 0.0014 -0.0233 -0.0001 -0.0102 -0.0002 0.0155 -0.0003 -0.0097 0.0000 -0.0118 0.0007 27. (1.97697) BD ( 1) C 5- C 6 ( 50.21%) 0.7086* C 5 s( 36.06%)p 1.77( 63.83%)d 0.00( 0.10%) 0.0000 0.6003 -0.0160 0.0013 0.0000 -0.4383 0.0360 -0.0008 -0.0008 0.6054 0.0124 -0.0092 0.0021 0.2788 -0.0213 0.0005 0.0005 -0.0143 0.0067 -0.0143 -0.0038 0.0096 -0.0038 -0.0135 -0.0014 -0.0164 -0.0035 ( 49.79%) 0.7056* C 6 s( 35.98%)p 1.78( 63.91%)d 0.00( 0.11%) 0.0000 0.5997 -0.0128 0.0000 -0.0002 0.4045 -0.0181 -0.0086 0.0025 -0.6452 -0.0391 0.0037 -0.0015 -0.2392 0.0102 0.0053 -0.0015 -0.0170 0.0053 -0.0183 -0.0062 0.0106 -0.0031 -0.0056 0.0017 -0.0141 -0.0028 28. (1.98108) BD ( 1) C 5- H 10 ( 60.51%) 0.7779* C 5 s( 27.66%)p 2.61( 72.30%)d 0.00( 0.04%) 0.0000 0.5255 0.0197 0.0008 0.0001 -0.2775 0.0034 0.0005 0.0007 -0.7899 -0.0129 0.0029 0.0020 0.1479 -0.0019 -0.0003 -0.0004 0.0083 -0.0045 -0.0050 -0.0038 -0.0041 0.0026 -0.0121 0.0040 -0.0107 -0.0002 ( 39.49%) 0.6284* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0011 -0.0014 0.0078 0.0227 -0.0041 29. (1.97703) BD ( 1) C 6- C 7 ( 49.76%) 0.7054* C 6 s( 35.98%)p 1.78( 63.91%)d 0.00( 0.11%) 0.0000 0.5997 -0.0128 -0.0001 -0.0001 0.2331 -0.0266 -0.0074 0.0020 0.7520 0.0315 -0.0063 0.0023 -0.1311 0.0156 0.0045 -0.0013 0.0143 -0.0028 -0.0134 -0.0074 -0.0089 0.0016 -0.0150 0.0041 -0.0167 -0.0021 ( 50.24%) 0.7088* C 7 s( 36.15%)p 1.76( 63.75%)d 0.00( 0.10%) 0.0000 0.6010 -0.0159 0.0011 -0.0001 -0.2702 0.0375 -0.0030 -0.0003 -0.7272 -0.0003 0.0084 -0.0024 0.1837 -0.0220 0.0019 0.0001 0.0077 -0.0057 -0.0106 -0.0057 -0.0054 0.0033 -0.0201 0.0023 -0.0183 -0.0025 30. (1.67992) BD ( 2) C 6- C 7 ( 49.76%) 0.7054* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0033 -0.0005 -0.0008 0.0003 -0.5072 0.0090 -0.0072 0.0005 0.0044 0.0004 -0.0001 0.0002 -0.8613 0.0162 -0.0126 0.0009 -0.0053 0.0015 -0.0075 0.0000 -0.0091 0.0027 -0.0068 -0.0001 0.0121 0.0000 ( 50.24%) 0.7088* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0050 -0.0008 -0.0001 0.0002 -0.5091 -0.0078 -0.0094 0.0007 -0.0238 -0.0006 -0.0004 -0.0002 -0.8598 -0.0145 -0.0166 0.0013 0.0082 -0.0019 -0.0031 -0.0015 0.0153 -0.0025 -0.0026 -0.0012 0.0035 0.0022 31. (1.98165) BD ( 1) C 6- H 9 ( 60.61%) 0.7785* C 6 s( 27.91%)p 2.58( 72.05%)d 0.00( 0.04%) 0.0000 0.5279 0.0217 0.0001 0.0004 -0.7231 0.0113 0.0004 0.0022 -0.1217 0.0019 0.0001 0.0004 0.4272 -0.0065 -0.0001 -0.0014 0.0036 -0.0016 -0.0148 0.0014 -0.0021 0.0010 0.0098 -0.0057 -0.0043 -0.0025 ( 39.39%) 0.6276* H 9 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0006 -0.0013 0.0208 0.0035 -0.0122 32. (1.98105) BD ( 1) C 7- H 8 ( 60.49%) 0.7778* C 7 s( 27.62%)p 2.62( 72.33%)d 0.00( 0.04%) 0.0000 0.5252 0.0202 0.0004 0.0000 -0.4585 0.0002 0.0012 0.0011 0.6689 0.0141 -0.0025 -0.0017 0.2560 -0.0004 -0.0006 -0.0007 -0.0121 0.0062 -0.0078 -0.0023 0.0060 -0.0037 -0.0063 0.0007 -0.0095 -0.0010 ( 39.51%) 0.6285* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0011 -0.0014 0.0131 -0.0192 -0.0071 33. (1.97736) BD ( 1) C 11- H 12 ( 60.68%) 0.7789* C 11 s( 22.92%)p 3.36( 76.99%)d 0.00( 0.09%) 0.0000 0.4788 0.0044 -0.0011 0.0002 0.6145 -0.0033 0.0008 0.0001 -0.2425 0.0138 -0.0027 0.0008 0.5772 0.0102 0.0023 0.0006 -0.0077 0.0009 0.0248 -0.0010 -0.0064 -0.0020 0.0096 0.0012 0.0083 -0.0010 ( 39.32%) 0.6271* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0016 -0.0002 -0.0159 0.0060 -0.0149 34. (1.98743) BD ( 1) C 11- H 13 ( 60.50%) 0.7778* C 11 s( 23.27%)p 3.29( 76.65%)d 0.00( 0.09%) 0.0000 0.4824 0.0032 0.0008 0.0000 -0.5261 -0.0172 0.0006 0.0001 -0.6875 0.0044 -0.0049 0.0019 -0.1288 0.0086 -0.0033 0.0002 0.0232 -0.0023 0.0020 -0.0016 0.0045 0.0004 -0.0003 -0.0026 -0.0167 0.0009 ( 39.50%) 0.6285* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0005 -0.0004 0.0137 0.0182 0.0038 35. (1.98610) BD ( 1) C 11- H 14 ( 61.35%) 0.7833* C 11 s( 23.64%)p 3.23( 76.27%)d 0.00( 0.09%) 0.0000 0.4862 0.0039 0.0004 -0.0002 0.4005 -0.0006 0.0001 -0.0008 0.1760 0.0162 -0.0029 0.0005 -0.7557 -0.0021 -0.0025 0.0002 0.0049 -0.0009 -0.0190 0.0011 -0.0129 0.0005 0.0014 0.0013 0.0172 0.0013 ( 38.65%) 0.6217* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0015 -0.0003 -0.0110 -0.0067 0.0190 36. (1.98096) BD ( 1) O 15- C 16 ( 68.51%) 0.8277* O 15 s( 27.62%)p 2.61( 72.16%)d 0.01( 0.22%) 0.0000 0.5254 -0.0151 0.0008 0.0001 0.6708 -0.0235 -0.0051 0.0001 0.2546 -0.0059 -0.0030 0.0002 0.4539 0.0091 0.0057 -0.0014 0.0143 0.0004 0.0343 0.0016 0.0172 0.0001 0.0141 -0.0008 0.0168 -0.0009 ( 31.49%) 0.5612* C 16 s( 20.36%)p 3.90( 79.47%)d 0.01( 0.17%) 0.0000 0.4498 -0.0352 0.0024 0.0002 -0.7177 0.0138 0.0045 0.0005 -0.2740 0.0051 0.0030 0.0010 -0.4491 0.0504 -0.0018 0.0014 0.0186 -0.0033 0.0235 -0.0107 0.0091 -0.0043 0.0211 -0.0019 -0.0109 -0.0064 37. (1.98725) BD ( 1) C 16- C 17 ( 49.55%) 0.7039* C 16 s( 31.30%)p 2.19( 68.61%)d 0.00( 0.09%) 0.0000 0.5593 -0.0111 -0.0041 -0.0001 0.3063 -0.0131 -0.0044 -0.0016 -0.6236 0.0015 0.0023 -0.0033 0.4507 0.0006 -0.0069 0.0014 -0.0146 -0.0023 0.0096 0.0016 -0.0218 -0.0031 -0.0103 -0.0002 -0.0011 0.0002 ( 50.45%) 0.7103* C 17 s( 27.37%)p 2.65( 72.52%)d 0.00( 0.11%) 0.0000 0.5230 -0.0112 -0.0002 0.0003 -0.3434 0.0083 0.0039 0.0013 0.6160 0.0007 -0.0037 -0.0003 -0.4770 0.0098 0.0040 0.0013 -0.0120 0.0029 0.0138 0.0012 -0.0242 -0.0015 -0.0132 -0.0023 -0.0053 -0.0030 38. (1.98375) BD ( 1) C 16- H 24 ( 59.47%) 0.7712* C 16 s( 23.61%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 0.4858 0.0068 0.0049 0.0001 0.5700 0.0255 0.0079 0.0009 0.2828 -0.0021 0.0057 -0.0004 -0.5977 -0.0026 -0.0051 0.0009 0.0079 -0.0018 -0.0254 -0.0025 -0.0111 -0.0008 0.0080 0.0011 0.0051 -0.0023 ( 40.53%) 0.6366* H 24 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0020 0.0001 -0.0187 -0.0102 0.0185 39. (1.98715) BD ( 1) C 16- H 25 ( 58.96%) 0.7678* C 16 s( 24.80%)p 3.03( 75.10%)d 0.00( 0.10%) 0.0000 0.4976 0.0206 -0.0018 -0.0003 -0.2494 -0.0133 0.0038 -0.0012 0.6734 -0.0036 -0.0005 -0.0003 0.4846 0.0163 -0.0005 0.0016 -0.0119 -0.0009 -0.0096 0.0000 0.0242 0.0015 -0.0134 -0.0006 0.0025 0.0028 ( 41.04%) 0.6406* H 25 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0042 -0.0002 0.0063 -0.0218 -0.0151 40. (1.98595) BD ( 1) C 17- C 18 ( 50.74%) 0.7123* C 17 s( 28.27%)p 2.53( 71.65%)d 0.00( 0.08%) 0.0000 0.5312 -0.0227 -0.0002 -0.0002 0.6793 -0.0105 -0.0019 -0.0003 0.2618 0.0126 -0.0036 0.0000 0.4314 -0.0131 0.0005 0.0001 0.0168 0.0017 0.0194 0.0004 0.0061 -0.0017 0.0066 -0.0038 -0.0071 -0.0021 ( 49.26%) 0.7019* C 18 s( 29.85%)p 2.35( 70.05%)d 0.00( 0.10%) 0.0000 0.5461 -0.0156 0.0005 0.0004 -0.6686 0.0070 0.0065 0.0022 -0.2787 0.0152 0.0004 -0.0020 -0.4189 0.0009 0.0051 -0.0012 0.0136 0.0010 0.0233 0.0025 0.0080 0.0002 0.0146 0.0011 -0.0039 -0.0004 41. (1.97778) BD ( 1) C 17- H 22 ( 60.38%) 0.7770* C 17 s( 22.26%)p 3.49( 77.65%)d 0.00( 0.10%) 0.0000 0.4715 0.0152 -0.0005 -0.0004 -0.6075 -0.0128 0.0022 0.0005 -0.3033 0.0056 0.0010 0.0001 0.5614 0.0063 0.0037 0.0013 0.0084 -0.0027 -0.0234 0.0014 -0.0100 0.0009 0.0145 0.0024 0.0050 0.0009 ( 39.62%) 0.6295* H 22 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0021 0.0003 0.0171 0.0089 -0.0151 42. (1.97904) BD ( 1) C 17- H 23 ( 60.27%) 0.7763* C 17 s( 22.20%)p 3.50( 77.72%)d 0.00( 0.09%) 0.0000 0.4709 0.0154 0.0013 0.0003 0.2231 0.0054 0.0051 0.0017 -0.6764 -0.0007 -0.0033 -0.0010 -0.5192 -0.0127 -0.0020 -0.0006 -0.0126 -0.0014 -0.0075 0.0010 0.0230 -0.0019 -0.0097 0.0029 0.0045 0.0017 ( 39.73%) 0.6303* H 23 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0023 -0.0003 -0.0050 0.0193 0.0148 43. (1.98953) BD ( 1) C 18- H 19 ( 60.49%) 0.7777* C 18 s( 23.47%)p 3.26( 76.44%)d 0.00( 0.09%) 0.0000 0.4845 0.0015 0.0000 -0.0002 0.3546 -0.0052 0.0035 0.0014 -0.6339 -0.0135 -0.0005 0.0006 0.4864 0.0003 0.0031 -0.0015 -0.0128 0.0019 0.0121 0.0007 -0.0210 0.0006 -0.0114 -0.0003 -0.0029 -0.0009 ( 39.51%) 0.6286* H 19 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 -0.0002 -0.0083 0.0142 -0.0112 44. (1.98996) BD ( 1) C 18- H 20 ( 60.07%) 0.7751* C 18 s( 23.34%)p 3.28( 76.56%)d 0.00( 0.10%) 0.0000 0.4831 0.0063 -0.0003 0.0000 0.6157 -0.0095 0.0028 0.0004 0.2923 0.0005 0.0010 -0.0004 -0.5484 -0.0140 0.0012 -0.0005 0.0128 0.0000 -0.0224 0.0015 -0.0118 0.0000 0.0100 -0.0001 0.0072 0.0023 ( 39.93%) 0.6319* H 20 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0014 -0.0003 -0.0151 -0.0067 0.0123 45. (1.98978) BD ( 1) C 18- H 21 ( 60.10%) 0.7753* C 18 s( 23.33%)p 3.28( 76.57%)d 0.00( 0.10%) 0.0000 0.4830 0.0064 0.0000 -0.0002 -0.2154 -0.0152 0.0023 0.0006 0.6583 0.0033 0.0011 -0.0002 0.5344 -0.0063 0.0020 -0.0001 -0.0128 -0.0011 -0.0083 0.0004 0.0245 -0.0004 -0.0111 0.0018 -0.0010 -0.0016 ( 39.90%) 0.6316* H 21 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0013 -0.0003 0.0045 -0.0152 -0.0129 ---------------- non-Lewis ---------------------------------------------------- 46. (0.01528) BD*( 1) C 1- C 2 ( 51.23%) 0.7158* C 1 s( 30.21%)p 2.31( 69.68%)d 0.00( 0.11%) 0.0000 0.5495 -0.0131 -0.0002 0.0001 -0.2301 0.0088 0.0019 -0.0008 -0.7783 0.0082 0.0084 0.0034 0.1945 -0.0023 -0.0042 0.0012 0.0144 -0.0003 -0.0040 -0.0002 -0.0125 0.0001 -0.0226 0.0004 -0.0151 0.0009 ( 48.77%) -0.6983* C 2 s( 31.20%)p 2.20( 68.75%)d 0.00( 0.04%) 0.0000 0.5586 0.0015 0.0028 -0.0001 0.2513 -0.0089 -0.0007 -0.0001 0.7696 0.0005 -0.0048 0.0018 -0.1789 0.0021 -0.0007 0.0004 0.0049 -0.0060 -0.0087 -0.0063 -0.0050 0.0033 -0.0091 0.0052 -0.0111 -0.0020 47. (0.00687) BD*( 1) C 1- H 26 ( 39.26%) 0.6266* C 1 s( 23.26%)p 3.30( 76.65%)d 0.00( 0.08%) 0.0000 -0.4823 -0.0021 -0.0007 -0.0001 0.6966 0.0168 0.0007 -0.0004 -0.5089 0.0096 -0.0041 -0.0016 0.1478 -0.0068 0.0032 0.0000 0.0193 -0.0037 -0.0054 0.0012 0.0041 0.0004 -0.0119 0.0007 0.0164 -0.0009 ( 60.74%) -0.7793* H 26 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0007 0.0004 -0.0179 0.0131 -0.0041 48. (0.01003) BD*( 1) C 1- H 27 ( 39.40%) 0.6277* C 1 s( 22.85%)p 3.37( 77.06%)d 0.00( 0.09%) 0.0000 -0.4780 -0.0051 -0.0002 -0.0003 -0.4584 -0.0002 -0.0018 -0.0001 -0.3645 0.0157 -0.0024 -0.0009 -0.6536 -0.0085 -0.0035 0.0002 -0.0090 0.0012 -0.0212 0.0006 -0.0125 -0.0026 -0.0032 -0.0002 -0.0134 0.0006 ( 60.60%) -0.7785* H 27 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0014 0.0001 0.0110 0.0095 0.0169 49. (0.00668) BD*( 1) C 1- H 28 ( 38.79%) 0.6228* C 1 s( 23.66%)p 3.22( 76.26%)d 0.00( 0.09%) 0.0000 -0.4864 -0.0042 0.0005 0.0004 -0.5001 -0.0066 0.0017 0.0003 -0.0161 0.0170 -0.0033 -0.0010 0.7155 0.0018 0.0014 -0.0006 0.0023 0.0006 0.0245 -0.0007 -0.0042 0.0014 -0.0066 -0.0014 -0.0140 -0.0015 ( 61.21%) -0.7823* H 28 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0015 0.0003 0.0131 -0.0012 -0.0185 50. (0.03674) BD*( 1) C 2- C 3 ( 49.56%) 0.7040* C 2 s( 33.78%)p 1.96( 66.13%)d 0.00( 0.09%) 0.0000 -0.5812 -0.0011 -0.0004 -0.0004 -0.4614 -0.0113 0.0021 -0.0012 0.6271 0.0100 -0.0088 -0.0014 0.2341 0.0091 0.0015 0.0008 0.0150 -0.0072 0.0118 0.0036 -0.0073 0.0044 0.0102 0.0007 0.0159 0.0036 ( 50.44%) -0.7102* C 3 s( 37.82%)p 1.64( 62.10%)d 0.00( 0.08%) 0.0000 -0.6150 0.0002 -0.0003 0.3772 0.0104 -0.0033 0.0017 -0.6509 0.0066 0.0008 -0.0018 -0.2338 -0.0116 0.0031 -0.0018 0.0137 -0.0053 0.0112 0.0070 -0.0096 0.0011 0.0084 -0.0010 0.0133 0.0050 51. (0.37392) BD*( 2) C 2- C 3 ( 50.25%) 0.7089* C 2 s( 0.02%)p99.99( 99.94%)d 2.60( 0.05%) 0.0000 0.0118 -0.0061 0.0016 0.0001 -0.5084 0.0102 -0.0059 -0.0001 -0.0423 0.0071 0.0014 -0.0001 -0.8596 0.0035 0.0057 0.0003 0.0112 0.0007 -0.0027 0.0001 0.0180 -0.0002 -0.0023 0.0007 0.0006 -0.0015 ( 49.75%) -0.7053* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0005 -0.0053 0.0001 -0.5236 -0.0279 -0.0066 -0.0006 0.0011 -0.0079 -0.0019 0.0000 -0.8512 -0.0026 -0.0067 0.0004 -0.0039 0.0014 0.0067 0.0010 -0.0051 0.0027 0.0067 0.0006 -0.0154 -0.0072 52. (0.02098) BD*( 1) C 2- C 7 ( 48.99%) 0.6999* C 2 s( 34.85%)p 1.87( 65.07%)d 0.00( 0.08%) 0.0000 -0.5903 0.0044 0.0035 0.0000 0.6817 0.0081 -0.0001 0.0025 0.1095 0.0203 -0.0022 0.0001 -0.4165 -0.0061 -0.0001 -0.0015 -0.0076 0.0006 0.0215 -0.0003 0.0051 0.0000 -0.0049 0.0103 0.0093 0.0052 ( 51.01%) -0.7142* C 7 s( 36.09%)p 1.77( 63.80%)d 0.00( 0.11%) 0.0000 -0.6007 0.0078 0.0018 -0.0002 -0.6750 0.0057 0.0099 -0.0027 -0.1448 0.0317 -0.0017 0.0007 0.4002 -0.0054 -0.0063 0.0016 -0.0011 0.0043 0.0277 0.0011 0.0006 -0.0026 -0.0125 0.0064 0.0103 0.0046 53. (0.03562) BD*( 1) C 3- C 4 ( 50.36%) 0.7096* C 3 s( 37.67%)p 1.65( 62.25%)d 0.00( 0.07%) 0.0000 0.6138 -0.0007 0.0003 -0.2101 -0.0185 0.0030 -0.0012 -0.7491 0.0027 0.0027 -0.0022 0.1293 0.0129 -0.0030 0.0018 0.0099 -0.0023 -0.0080 -0.0077 -0.0057 0.0011 -0.0158 0.0031 -0.0142 -0.0044 ( 49.64%) -0.7046* C 4 s( 33.73%)p 1.96( 66.18%)d 0.00( 0.09%) 0.0000 0.5808 0.0002 0.0002 0.0005 0.2800 0.0140 -0.0011 0.0008 0.7495 0.0042 -0.0087 -0.0018 -0.1458 -0.0108 0.0002 -0.0005 0.0091 -0.0060 -0.0092 -0.0062 -0.0041 0.0037 -0.0176 0.0031 -0.0170 -0.0023 54. (0.02821) BD*( 1) C 3- O 15 ( 67.64%) 0.8224* C 3 s( 24.20%)p 3.13( 75.67%)d 0.01( 0.13%) 0.0000 0.4919 -0.0010 -0.0010 0.7332 -0.0162 -0.0063 -0.0025 0.1208 0.0008 -0.0030 -0.0001 -0.4499 0.0426 0.0015 0.0016 0.0075 -0.0008 -0.0200 0.0137 -0.0026 0.0032 0.0210 -0.0063 -0.0099 -0.0088 ( 32.36%) -0.5689* O 15 s( 32.35%)p 2.08( 67.44%)d 0.01( 0.21%) 0.0000 0.5687 -0.0076 -0.0028 -0.0002 -0.6914 0.0149 0.0042 0.0007 -0.1116 0.0041 0.0014 -0.0004 0.4284 0.0062 0.0011 -0.0016 0.0052 0.0000 -0.0385 -0.0025 -0.0032 -0.0007 0.0203 0.0012 0.0124 -0.0008 55. (0.02096) BD*( 1) C 4- C 5 ( 49.02%) 0.7001* C 4 s( 34.81%)p 1.87( 65.11%)d 0.00( 0.08%) 0.0000 -0.5900 0.0041 0.0036 0.0000 0.6875 0.0028 -0.0003 0.0022 0.1222 -0.0234 0.0027 -0.0010 -0.4037 -0.0021 -0.0002 -0.0016 0.0012 0.0044 0.0221 0.0001 -0.0005 -0.0026 -0.0080 0.0091 0.0088 0.0049 ( 50.98%) -0.7140* C 5 s( 36.14%)p 1.76( 63.75%)d 0.00( 0.11%) 0.0000 -0.6011 0.0072 0.0022 0.0000 -0.6813 0.0134 0.0094 -0.0022 -0.0840 -0.0283 0.0053 -0.0015 0.4063 -0.0096 -0.0060 0.0014 -0.0089 -0.0008 0.0263 0.0002 0.0053 0.0005 -0.0104 0.0079 0.0108 0.0048 56. (0.35600) BD*( 2) C 4- C 5 ( 50.53%) 0.7109* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0010 0.0036 -0.0015 -0.0004 0.5084 -0.0066 0.0082 -0.0003 -0.0218 0.0041 -0.0006 -0.0003 0.8604 -0.0063 -0.0117 -0.0005 0.0057 0.0018 -0.0076 0.0020 0.0085 0.0027 -0.0076 0.0014 0.0132 -0.0023 ( 49.47%) -0.7033* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0011 0.0013 -0.0002 0.0000 0.5145 0.0093 0.0072 0.0002 -0.0210 -0.0011 -0.0006 -0.0001 0.8567 0.0125 0.0128 0.0000 0.0064 0.0003 0.0079 -0.0008 0.0125 0.0015 0.0073 -0.0006 -0.0112 0.0015 57. (0.01519) BD*( 1) C 4- C 11 ( 48.63%) 0.6973* C 4 s( 31.31%)p 2.19( 68.65%)d 0.00( 0.04%) 0.0000 -0.5595 -0.0023 -0.0026 0.0002 -0.4356 0.0092 0.0027 0.0006 0.6496 -0.0016 -0.0040 0.0016 0.2733 -0.0029 0.0009 -0.0007 0.0074 -0.0083 0.0107 0.0041 -0.0054 0.0046 0.0051 -0.0008 0.0095 0.0026 ( 51.37%) -0.7167* C 11 s( 30.15%)p 2.31( 69.74%)d 0.00( 0.11%) 0.0000 -0.5489 0.0131 -0.0002 -0.0001 0.4285 -0.0105 -0.0040 0.0013 -0.6600 0.0052 0.0075 -0.0025 -0.2792 0.0029 0.0051 -0.0014 0.0233 0.0001 0.0102 0.0002 -0.0155 0.0003 0.0097 0.0000 0.0118 -0.0007 58. (0.01488) BD*( 1) C 5- C 6 ( 49.79%) 0.7056* C 5 s( 36.06%)p 1.77( 63.83%)d 0.00( 0.10%) 0.0000 -0.6003 0.0160 -0.0013 0.0000 0.4383 -0.0360 0.0008 0.0008 -0.6054 -0.0124 0.0092 -0.0021 -0.2788 0.0213 -0.0005 -0.0005 0.0143 -0.0067 0.0143 0.0038 -0.0096 0.0038 0.0135 0.0014 0.0164 0.0035 ( 50.21%) -0.7086* C 6 s( 35.98%)p 1.78( 63.91%)d 0.00( 0.11%) 0.0000 -0.5997 0.0128 0.0000 0.0002 -0.4045 0.0181 0.0086 -0.0025 0.6452 0.0391 -0.0037 0.0015 0.2392 -0.0102 -0.0053 0.0015 0.0170 -0.0053 0.0183 0.0062 -0.0106 0.0031 0.0056 -0.0017 0.0141 0.0028 59. (0.01468) BD*( 1) C 5- H 10 ( 39.49%) 0.6284* C 5 s( 27.66%)p 2.61( 72.30%)d 0.00( 0.04%) 0.0000 -0.5255 -0.0197 -0.0008 -0.0001 0.2775 -0.0034 -0.0005 -0.0007 0.7899 0.0129 -0.0029 -0.0020 -0.1479 0.0019 0.0003 0.0004 -0.0083 0.0045 0.0050 0.0038 0.0041 -0.0026 0.0121 -0.0040 0.0107 0.0002 ( 60.51%) -0.7779* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0011 0.0014 -0.0078 -0.0227 0.0041 60. (0.01483) BD*( 1) C 6- C 7 ( 50.24%) 0.7088* C 6 s( 35.98%)p 1.78( 63.91%)d 0.00( 0.11%) 0.0000 0.5997 -0.0128 -0.0001 -0.0001 0.2331 -0.0266 -0.0074 0.0020 0.7520 0.0315 -0.0063 0.0023 -0.1311 0.0156 0.0045 -0.0013 0.0143 -0.0028 -0.0134 -0.0074 -0.0089 0.0016 -0.0150 0.0041 -0.0167 -0.0021 ( 49.76%) -0.7054* C 7 s( 36.15%)p 1.76( 63.75%)d 0.00( 0.10%) 0.0000 0.6010 -0.0159 0.0011 -0.0001 -0.2702 0.0375 -0.0030 -0.0003 -0.7272 -0.0003 0.0084 -0.0024 0.1837 -0.0220 0.0019 0.0001 0.0077 -0.0057 -0.0106 -0.0057 -0.0054 0.0033 -0.0201 0.0023 -0.0183 -0.0025 61. (0.34631) BD*( 2) C 6- C 7 ( 50.24%) 0.7088* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0033 0.0005 0.0008 -0.0003 0.5072 -0.0090 0.0072 -0.0005 -0.0044 -0.0004 0.0001 -0.0002 0.8613 -0.0162 0.0126 -0.0009 0.0053 -0.0015 0.0075 0.0000 0.0091 -0.0027 0.0068 0.0001 -0.0121 0.0000 ( 49.76%) -0.7054* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0050 0.0008 0.0001 -0.0002 0.5091 0.0078 0.0094 -0.0007 0.0238 0.0006 0.0004 0.0002 0.8598 0.0145 0.0166 -0.0013 -0.0082 0.0019 0.0031 0.0015 -0.0153 0.0025 0.0026 0.0012 -0.0035 -0.0022 62. (0.01364) BD*( 1) C 6- H 9 ( 39.39%) 0.6276* C 6 s( 27.91%)p 2.58( 72.05%)d 0.00( 0.04%) 0.0000 -0.5279 -0.0217 -0.0001 -0.0004 0.7231 -0.0113 -0.0004 -0.0022 0.1217 -0.0019 -0.0001 -0.0004 -0.4272 0.0065 0.0001 0.0014 -0.0036 0.0016 0.0148 -0.0014 0.0021 -0.0010 -0.0098 0.0057 0.0043 0.0025 ( 60.61%) -0.7785* H 9 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0006 0.0013 -0.0208 -0.0035 0.0122 63. (0.01473) BD*( 1) C 7- H 8 ( 39.51%) 0.6285* C 7 s( 27.62%)p 2.62( 72.33%)d 0.00( 0.04%) 0.0000 -0.5252 -0.0202 -0.0004 0.0000 0.4585 -0.0002 -0.0012 -0.0011 -0.6689 -0.0141 0.0025 0.0017 -0.2560 0.0004 0.0006 0.0007 0.0121 -0.0062 0.0078 0.0023 -0.0060 0.0037 0.0063 -0.0007 0.0095 0.0010 ( 60.49%) -0.7778* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0011 0.0014 -0.0131 0.0192 0.0071 64. (0.01029) BD*( 1) C 11- H 12 ( 39.32%) 0.6271* C 11 s( 22.92%)p 3.36( 76.99%)d 0.00( 0.09%) 0.0000 -0.4788 -0.0044 0.0011 -0.0002 -0.6145 0.0033 -0.0008 -0.0001 0.2425 -0.0138 0.0027 -0.0008 -0.5772 -0.0102 -0.0023 -0.0006 0.0077 -0.0009 -0.0248 0.0010 0.0064 0.0020 -0.0096 -0.0012 -0.0083 0.0010 ( 60.68%) -0.7789* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0016 0.0002 0.0159 -0.0060 0.0149 65. (0.00605) BD*( 1) C 11- H 13 ( 39.50%) 0.6285* C 11 s( 23.27%)p 3.29( 76.65%)d 0.00( 0.09%) 0.0000 -0.4824 -0.0032 -0.0008 0.0000 0.5261 0.0172 -0.0006 -0.0001 0.6875 -0.0044 0.0049 -0.0019 0.1288 -0.0086 0.0033 -0.0002 -0.0232 0.0023 -0.0020 0.0016 -0.0045 -0.0004 0.0003 0.0026 0.0167 -0.0009 ( 60.50%) -0.7778* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0005 0.0004 -0.0137 -0.0182 -0.0038 66. (0.00659) BD*( 1) C 11- H 14 ( 38.65%) 0.6217* C 11 s( 23.64%)p 3.23( 76.27%)d 0.00( 0.09%) 0.0000 -0.4862 -0.0039 -0.0004 0.0002 -0.4005 0.0006 -0.0001 0.0008 -0.1760 -0.0162 0.0029 -0.0005 0.7557 0.0021 0.0025 -0.0002 -0.0049 0.0009 0.0190 -0.0011 0.0129 -0.0005 -0.0014 -0.0013 -0.0172 -0.0013 ( 61.35%) -0.7833* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0015 0.0003 0.0110 0.0067 -0.0190 67. (0.02055) BD*( 1) O 15- C 16 ( 31.49%) 0.5612* O 15 s( 27.62%)p 2.61( 72.16%)d 0.01( 0.22%) 0.0000 -0.5254 0.0151 -0.0008 -0.0001 -0.6708 0.0235 0.0051 -0.0001 -0.2546 0.0059 0.0030 -0.0002 -0.4539 -0.0091 -0.0057 0.0014 -0.0143 -0.0004 -0.0343 -0.0016 -0.0172 -0.0001 -0.0141 0.0008 -0.0168 0.0009 ( 68.51%) -0.8277* C 16 s( 20.36%)p 3.90( 79.47%)d 0.01( 0.17%) 0.0000 -0.4498 0.0352 -0.0024 -0.0002 0.7177 -0.0138 -0.0045 -0.0005 0.2740 -0.0051 -0.0030 -0.0010 0.4491 -0.0504 0.0018 -0.0014 -0.0186 0.0033 -0.0235 0.0107 -0.0091 0.0043 -0.0211 0.0019 0.0109 0.0064 68. (0.02266) BD*( 1) C 16- C 17 ( 50.45%) 0.7103* C 16 s( 31.30%)p 2.19( 68.61%)d 0.00( 0.09%) 0.0000 0.5593 -0.0111 -0.0041 -0.0001 0.3063 -0.0131 -0.0044 -0.0016 -0.6236 0.0015 0.0023 -0.0033 0.4507 0.0006 -0.0069 0.0014 -0.0146 -0.0023 0.0096 0.0016 -0.0218 -0.0031 -0.0103 -0.0002 -0.0011 0.0002 ( 49.55%) -0.7039* C 17 s( 27.37%)p 2.65( 72.52%)d 0.00( 0.11%) 0.0000 0.5230 -0.0112 -0.0002 0.0003 -0.3434 0.0083 0.0039 0.0013 0.6160 0.0007 -0.0037 -0.0003 -0.4770 0.0098 0.0040 0.0013 -0.0120 0.0029 0.0138 0.0012 -0.0242 -0.0015 -0.0132 -0.0023 -0.0053 -0.0030 69. (0.01824) BD*( 1) C 16- H 24 ( 40.53%) 0.6366* C 16 s( 23.61%)p 3.23( 76.29%)d 0.00( 0.09%) 0.0000 -0.4858 -0.0068 -0.0049 -0.0001 -0.5700 -0.0255 -0.0079 -0.0009 -0.2828 0.0021 -0.0057 0.0004 0.5977 0.0026 0.0051 -0.0009 -0.0079 0.0018 0.0254 0.0025 0.0111 0.0008 -0.0080 -0.0011 -0.0051 0.0023 ( 59.47%) -0.7712* H 24 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0020 -0.0001 0.0187 0.0102 -0.0185 70. (0.02504) BD*( 1) C 16- H 25 ( 41.04%) 0.6406* C 16 s( 24.80%)p 3.03( 75.10%)d 0.00( 0.10%) 0.0000 -0.4976 -0.0206 0.0018 0.0003 0.2494 0.0133 -0.0038 0.0012 -0.6734 0.0036 0.0005 0.0003 -0.4846 -0.0163 0.0005 -0.0016 0.0119 0.0009 0.0096 0.0000 -0.0242 -0.0015 0.0134 0.0006 -0.0025 -0.0028 ( 58.96%) -0.7678* H 25 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0042 0.0002 -0.0063 0.0218 0.0151 71. (0.00597) BD*( 1) C 17- C 18 ( 49.26%) 0.7019* C 17 s( 28.27%)p 2.53( 71.65%)d 0.00( 0.08%) 0.0000 -0.5312 0.0227 0.0002 0.0002 -0.6793 0.0105 0.0019 0.0003 -0.2618 -0.0126 0.0036 0.0000 -0.4314 0.0131 -0.0005 -0.0001 -0.0168 -0.0017 -0.0194 -0.0004 -0.0061 0.0017 -0.0066 0.0038 0.0071 0.0021 ( 50.74%) -0.7123* C 18 s( 29.85%)p 2.35( 70.05%)d 0.00( 0.10%) 0.0000 -0.5461 0.0156 -0.0005 -0.0004 0.6686 -0.0070 -0.0065 -0.0022 0.2787 -0.0152 -0.0004 0.0020 0.4189 -0.0009 -0.0051 0.0012 -0.0136 -0.0010 -0.0233 -0.0025 -0.0080 -0.0002 -0.0146 -0.0011 0.0039 0.0004 72. (0.01616) BD*( 1) C 17- H 22 ( 39.62%) 0.6295* C 17 s( 22.26%)p 3.49( 77.65%)d 0.00( 0.10%) 0.0000 -0.4715 -0.0152 0.0005 0.0004 0.6075 0.0128 -0.0022 -0.0005 0.3033 -0.0056 -0.0010 -0.0001 -0.5614 -0.0063 -0.0037 -0.0013 -0.0084 0.0027 0.0234 -0.0014 0.0100 -0.0009 -0.0145 -0.0024 -0.0050 -0.0009 ( 60.38%) -0.7770* H 22 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0021 -0.0003 -0.0171 -0.0089 0.0151 73. (0.01610) BD*( 1) C 17- H 23 ( 39.73%) 0.6303* C 17 s( 22.20%)p 3.50( 77.72%)d 0.00( 0.09%) 0.0000 -0.4709 -0.0154 -0.0013 -0.0003 -0.2231 -0.0054 -0.0051 -0.0017 0.6764 0.0007 0.0033 0.0010 0.5192 0.0127 0.0020 0.0006 0.0126 0.0014 0.0075 -0.0010 -0.0230 0.0019 0.0097 -0.0029 -0.0045 -0.0017 ( 60.27%) -0.7763* H 23 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0023 0.0003 0.0050 -0.0193 -0.0148 74. (0.00529) BD*( 1) C 18- H 19 ( 39.51%) 0.6286* C 18 s( 23.47%)p 3.26( 76.44%)d 0.00( 0.09%) 0.0000 -0.4845 -0.0015 0.0000 0.0002 -0.3546 0.0052 -0.0035 -0.0014 0.6339 0.0135 0.0005 -0.0006 -0.4864 -0.0003 -0.0031 0.0015 0.0128 -0.0019 -0.0121 -0.0007 0.0210 -0.0006 0.0114 0.0003 0.0029 0.0009 ( 60.49%) -0.7777* H 19 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0002 0.0002 0.0083 -0.0142 0.0112 75. (0.00849) BD*( 1) C 18- H 20 ( 39.93%) 0.6319* C 18 s( 23.34%)p 3.28( 76.56%)d 0.00( 0.10%) 0.0000 -0.4831 -0.0063 0.0003 0.0000 -0.6157 0.0095 -0.0028 -0.0004 -0.2923 -0.0005 -0.0010 0.0004 0.5484 0.0140 -0.0012 0.0005 -0.0128 0.0000 0.0224 -0.0015 0.0118 0.0000 -0.0100 0.0001 -0.0072 -0.0023 ( 60.07%) -0.7751* H 20 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0014 0.0003 0.0151 0.0067 -0.0123 76. (0.00837) BD*( 1) C 18- H 21 ( 39.90%) 0.6316* C 18 s( 23.33%)p 3.28( 76.57%)d 0.00( 0.10%) 0.0000 -0.4830 -0.0064 0.0000 0.0002 0.2154 0.0152 -0.0023 -0.0006 -0.6583 -0.0033 -0.0011 0.0002 -0.5344 0.0063 -0.0020 0.0001 0.0128 0.0011 0.0083 -0.0004 -0.0245 0.0004 0.0111 -0.0018 0.0010 0.0016 ( 60.10%) -0.7753* H 21 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0013 0.0003 -0.0045 0.0152 0.0129 77. (0.00304) RY ( 1) C 1 s( 0.07%)p99.99( 97.15%)d42.65( 2.79%) 0.0000 0.0035 0.0218 0.0129 0.0004 0.0148 -0.7636 0.0631 0.0084 -0.0095 0.3778 -0.0021 0.0119 -0.0049 0.4905 -0.0196 -0.0143 -0.0125 0.0981 -0.0070 -0.0771 -0.0042 0.0469 -0.0167 -0.0750 0.0185 -0.0604 78. (0.00107) RY ( 2) C 1 s( 1.52%)p48.07( 72.87%)d16.89( 25.61%) 0.0000 -0.0003 0.1222 -0.0127 0.0084 0.0060 -0.4938 -0.1472 -0.0346 -0.0074 -0.2522 -0.0353 -0.0177 0.0107 -0.5870 -0.2264 -0.0299 -0.2174 0.1112 -0.0268 0.1027 -0.3706 -0.0878 -0.0603 0.0227 0.1855 -0.0390 79. (0.00050) RY ( 3) C 1 s( 9.84%)p 7.82( 76.97%)d 1.34( 13.19%) 0.0000 -0.0128 0.2903 -0.1158 0.0247 -0.0088 -0.1498 -0.0364 0.0030 -0.0308 -0.7775 -0.0597 0.0145 -0.0024 0.3652 -0.0444 0.0343 -0.0124 0.0099 0.1839 0.0434 0.2648 -0.0524 0.1113 -0.0867 -0.0558 -0.0055 80. (0.00026) RY ( 4) C 1 s( 13.21%)p 1.72( 22.69%)d 4.85( 64.10%) 0.0000 -0.0069 0.3276 0.1560 -0.0207 0.0047 -0.0009 0.1830 0.1250 0.0138 -0.1279 0.3169 -0.2286 0.0015 -0.0051 -0.0379 -0.0839 0.4538 0.2242 -0.2348 -0.1928 -0.3273 0.2090 -0.0860 -0.0095 -0.3248 0.1694 81. (0.00016) RY ( 5) C 1 s( 8.59%)p 2.72( 23.38%)d 7.92( 68.03%) 0.0000 0.0034 -0.1239 0.2649 0.0197 0.0017 -0.0356 0.1352 -0.0759 -0.0119 -0.0286 -0.3614 0.2250 0.0037 -0.1183 0.1109 -0.0001 0.1545 0.1415 -0.0032 -0.0168 -0.1403 0.1113 0.6818 -0.3634 -0.0787 0.0298 82. (0.00010) RY ( 6) C 1 s( 10.62%)p 1.46( 15.49%)d 6.96( 73.89%) 0.0000 0.0016 0.3053 0.1126 -0.0176 -0.0250 0.1852 -0.0222 0.0792 0.0018 -0.0247 -0.1980 0.1769 0.0044 0.2032 0.0061 -0.0284 0.2120 -0.0148 -0.2358 -0.0805 -0.2021 0.0715 -0.0986 0.0082 0.6859 -0.3248 83. (0.00005) RY ( 7) C 1 s( 0.30%)p99.99( 48.15%)d99.99( 51.54%) 84. (0.00004) RY ( 8) C 1 s( 5.29%)p 8.07( 42.70%)d 9.83( 52.01%) 85. (0.00004) RY ( 9) C 1 s( 22.96%)p 2.17( 49.83%)d 1.19( 27.21%) 86. (0.00002) RY (10) C 1 s( 11.05%)p 1.86( 20.57%)d 6.19( 68.38%) 87. (0.00002) RY (11) C 1 s( 45.84%)p 0.86( 39.36%)d 0.32( 14.80%) 88. (0.00001) RY (12) C 1 s( 19.43%)p 2.31( 44.80%)d 1.84( 35.77%) 89. (0.00001) RY (13) C 1 s( 10.46%)p 4.06( 42.40%)d 4.51( 47.14%) 90. (0.00000) RY (14) C 1 s( 25.82%)p 1.81( 46.86%)d 1.06( 27.32%) 91. (0.00000) RY (15) C 1 s( 30.19%)p 1.69( 50.95%)d 0.62( 18.86%) 92. (0.00000) RY (16) C 1 s( 7.27%)p 1.97( 14.33%)d10.78( 78.40%) 93. (0.00000) RY (17) C 1 s( 4.06%)p16.41( 66.64%)d 7.22( 29.30%) 94. (0.00000) RY (18) C 1 s( 8.75%)p 0.73( 6.39%)d 9.69( 84.86%) 95. (0.00000) RY (19) C 1 s( 2.25%)p18.05( 40.66%)d25.34( 57.08%) 96. (0.00000) RY (20) C 1 s( 49.46%)p 0.61( 30.38%)d 0.41( 20.16%) 97. (0.00000) RY (21) C 1 s( 9.03%)p 1.41( 12.72%)d 8.67( 78.25%) 98. (0.00000) RY (22) C 1 s( 4.00%)p 8.77( 35.06%)d15.25( 60.94%) 99. (0.00505) RY ( 1) C 2 s( 1.52%)p59.42( 90.43%)d 5.29( 8.05%) 0.0000 -0.0102 0.1209 0.0154 0.0161 0.0013 0.3855 -0.0436 0.0141 0.0164 -0.8427 0.0114 0.0161 -0.0057 -0.2040 -0.0320 -0.0091 0.0073 0.1662 0.0982 0.1224 0.0054 -0.0823 0.0135 -0.1392 0.0420 0.0093 100. (0.00271) RY ( 2) C 2 s( 1.16%)p79.40( 92.07%)d 5.84( 6.77%) 0.0000 0.0077 -0.0570 0.0908 -0.0064 -0.0050 0.7747 0.0941 0.0088 0.0078 0.4192 -0.0190 -0.0055 0.0154 -0.3673 0.0083 -0.0141 0.0652 -0.1342 -0.0697 0.0574 0.0253 0.0986 -0.0181 -0.1432 0.0101 -0.0777 101. (0.00163) RY ( 3) C 2 s( 0.63%)p99.99( 91.40%)d12.73( 7.97%) 0.0000 0.0045 0.0754 0.0229 0.0054 0.0072 0.4141 0.0073 -0.0450 0.0006 0.0097 0.0960 -0.0007 0.0066 0.8539 0.0258 -0.0336 0.0670 -0.0899 0.0540 -0.0003 0.0988 -0.1876 -0.0183 -0.0295 0.0423 0.1277 102. (0.00072) RY ( 4) C 2 s( 42.90%)p 0.35( 15.15%)d 0.98( 41.95%) 0.0000 0.0020 0.6517 0.0650 0.0093 -0.0076 0.0273 0.2128 0.1046 -0.0034 -0.0443 -0.2337 -0.0519 -0.0041 -0.0343 0.1717 -0.0670 -0.2617 -0.3146 -0.0276 -0.1844 0.0650 0.1648 0.3371 0.1932 -0.1166 0.1463 103. (0.00061) RY ( 5) C 2 s( 4.46%)p 3.64( 16.23%)d17.80( 79.32%) 0.0000 0.0005 0.2086 -0.0188 -0.0263 0.0038 -0.0663 0.1736 -0.0219 -0.0001 -0.0424 -0.0085 -0.0263 0.0053 -0.0327 -0.3511 -0.0176 0.1395 -0.0950 -0.3792 0.0926 0.4508 -0.0339 -0.2204 0.1938 0.5408 -0.1714 104. (0.00037) RY ( 6) C 2 s( 4.81%)p 9.36( 45.07%)d10.41( 50.12%) 0.0000 0.0019 0.2007 -0.0785 -0.0409 -0.0113 0.0949 -0.0008 0.3574 0.0098 0.1634 0.4365 0.2061 0.0081 -0.1230 -0.0209 -0.1959 -0.0611 0.4435 0.0613 -0.1196 0.0674 -0.3513 0.0300 0.3807 -0.0912 0.0234 105. (0.00025) RY ( 7) C 2 s( 21.45%)p 0.91( 19.60%)d 2.75( 58.95%) 0.0000 0.0062 0.3827 -0.2565 -0.0466 -0.0012 -0.1318 0.2155 -0.1774 -0.0022 0.1235 0.1090 0.1274 0.0010 -0.0877 -0.1937 0.1101 0.3070 -0.0633 0.4427 0.1739 0.2071 -0.0747 -0.1513 -0.3444 -0.2668 0.0622 106. (0.00017) RY ( 8) C 2 s( 24.16%)p 1.54( 37.19%)d 1.60( 38.66%) 0.0000 0.0001 -0.0471 0.4864 -0.0528 -0.0025 -0.0012 -0.2736 -0.1496 0.0046 -0.0113 0.2877 -0.3578 0.0106 -0.0167 -0.2333 0.0944 -0.0445 0.0296 0.1933 -0.0144 0.4300 0.2448 0.1163 0.1621 -0.2480 0.0010 107. (0.00014) RY ( 9) C 2 s( 16.91%)p 1.98( 33.52%)d 2.93( 49.57%) 0.0000 -0.0040 0.4079 -0.0279 -0.0439 -0.0104 0.0447 -0.4071 -0.2123 0.0034 0.0836 0.2380 0.1715 -0.0026 0.0532 -0.0431 0.1569 -0.4032 0.0624 -0.0828 0.0683 -0.2916 0.2645 -0.3540 -0.0876 0.1186 -0.1250 108. (0.00010) RY (10) C 2 s( 3.25%)p10.88( 35.31%)d18.92( 61.44%) 109. (0.00009) RY (11) C 2 s( 11.00%)p 2.45( 26.91%)d 5.64( 62.09%) 110. (0.00006) RY (12) C 2 s( 3.07%)p14.74( 45.28%)d16.82( 51.65%) 111. (0.00004) RY (13) C 2 s( 6.37%)p 9.07( 57.80%)d 5.62( 35.82%) 112. (0.00002) RY (14) C 2 s( 32.01%)p 1.25( 40.16%)d 0.87( 27.83%) 113. (0.00002) RY (15) C 2 s( 18.93%)p 1.51( 28.65%)d 2.77( 52.41%) 114. (0.00001) RY (16) C 2 s( 17.47%)p 1.09( 19.09%)d 3.63( 63.44%) 115. (0.00001) RY (17) C 2 s( 20.61%)p 1.35( 27.87%)d 2.50( 51.52%) 116. (0.00001) RY (18) C 2 s( 26.32%)p 1.32( 34.72%)d 1.48( 38.96%) 117. (0.00001) RY (19) C 2 s( 2.71%)p 7.92( 21.48%)d27.96( 75.81%) 118. (0.00000) RY (20) C 2 s( 3.36%)p 1.89( 6.35%)d26.87( 90.29%) 119. (0.00000) RY (21) C 2 s( 15.47%)p 3.96( 61.30%)d 1.50( 23.22%) 120. (0.00000) RY (22) C 2 s( 21.58%)p 2.53( 54.53%)d 1.11( 23.89%) 121. (0.00606) RY ( 1) C 3 s( 0.59%)p99.99( 93.74%)d 9.65( 5.67%) 0.0000 0.0385 0.0636 -0.0185 -0.0007 0.8234 0.0118 -0.0372 -0.0044 0.0031 0.0140 0.0119 -0.0277 -0.5060 0.0135 0.0239 -0.0324 -0.0437 -0.1486 0.0389 -0.0139 0.0051 0.0553 -0.1356 0.0908 -0.0151 122. (0.00295) RY ( 2) C 3 s( 1.57%)p55.90( 87.66%)d 6.87( 10.77%) 0.0000 -0.0128 0.1232 0.0185 -0.0127 0.3705 0.0229 0.0569 -0.0119 -0.6463 0.0030 0.0624 0.0046 0.5600 0.0085 0.0020 -0.1631 0.0057 0.0887 0.0569 0.0790 0.0183 0.1517 0.1104 -0.1479 -0.0796 123. (0.00263) RY ( 3) C 3 s( 0.71%)p99.99( 91.41%)d11.15( 7.88%) 0.0000 0.0123 0.0827 -0.0086 0.0222 -0.3231 -0.1152 -0.0403 0.0018 -0.6848 0.0593 -0.0185 0.0038 -0.5454 0.1549 -0.0123 0.0695 -0.1123 0.0831 -0.0943 -0.0129 0.0797 -0.0199 -0.0475 -0.0653 0.1792 124. (0.00141) RY ( 4) C 3 s( 2.44%)p 7.45( 18.18%)d32.54( 79.38%) 0.0000 0.0030 0.1560 0.0069 0.0050 -0.1220 -0.1250 0.0241 -0.0159 0.1849 -0.1005 0.2134 0.0080 -0.1717 0.1727 -0.0359 -0.5948 0.1385 0.1096 0.0649 0.3605 -0.1361 0.4036 -0.0988 -0.2882 0.0210 125. (0.00115) RY ( 5) C 3 s( 11.57%)p 2.16( 24.98%)d 5.48( 63.45%) 0.0000 -0.0079 0.3391 0.0267 -0.0119 0.0581 -0.3313 0.2098 0.0083 0.1594 -0.0746 -0.1266 0.0141 0.0520 0.1772 -0.1054 0.4889 -0.0611 0.0779 0.0174 -0.1844 0.1273 0.2217 -0.1730 -0.4913 -0.1209 126. (0.00060) RY ( 6) C 3 s( 35.01%)p 0.24( 8.39%)d 1.62( 56.59%) 0.0000 0.0050 0.5916 -0.0097 0.0050 -0.0065 0.0864 -0.0384 0.0023 0.0773 -0.2133 -0.1249 -0.0076 0.0441 0.0175 0.0744 -0.3654 0.0255 0.0651 -0.1216 -0.5368 0.0684 -0.1696 0.0793 0.1034 0.2724 127. (0.00056) RY ( 7) C 3 s( 26.43%)p 0.23( 6.10%)d 2.55( 67.47%) 0.0000 0.0056 0.5141 -0.0058 -0.0032 0.0469 0.0643 -0.0960 0.0009 0.0794 0.0983 -0.0220 -0.0178 0.0792 0.1277 0.0779 0.3168 -0.0055 0.0603 -0.0744 0.6166 -0.1724 -0.1666 0.1061 0.1949 0.2796 128. (0.00041) RY ( 8) C 3 s( 7.01%)p 2.64( 18.51%)d10.63( 74.48%) 0.0000 -0.0216 0.2595 -0.0475 0.0106 -0.0859 0.0473 0.0735 -0.0009 -0.0594 0.2237 0.1604 -0.0027 0.0155 -0.3007 -0.0043 -0.1518 -0.0139 -0.3214 -0.1351 0.1039 -0.0165 -0.4648 -0.4481 -0.2543 -0.3278 129. (0.00039) RY ( 9) C 3 s( 0.82%)p52.93( 43.36%)d68.14( 55.82%) 0.0000 -0.0018 0.0902 0.0070 0.0017 -0.0021 0.0395 -0.0429 0.0021 0.0137 0.5731 0.3120 0.0002 -0.0496 -0.0276 0.0313 0.1274 0.4526 -0.1314 -0.2621 -0.2672 -0.1848 0.2468 0.2799 -0.0710 0.0367 130. (0.00034) RY (10) C 3 s( 0.43%)p59.52( 25.32%)d99.99( 74.25%) 0.0000 -0.0123 0.0634 -0.0094 0.0021 -0.0618 0.2190 0.1173 -0.0022 -0.0232 -0.3126 -0.2089 0.0012 -0.0842 -0.1860 -0.0636 0.0119 -0.1759 -0.4734 -0.4646 0.1572 0.0554 0.2857 0.3644 -0.0974 -0.1405 131. (0.00017) RY (11) C 3 s( 0.90%)p78.34( 70.40%)d31.93( 28.70%) 0.0000 0.0000 0.0866 0.0385 -0.0081 -0.0321 -0.8079 0.1030 -0.0032 -0.0343 -0.0283 0.1226 0.0046 0.0507 -0.1412 -0.0085 -0.0831 -0.0952 -0.2827 0.0557 -0.0050 -0.0958 -0.0079 0.1746 0.3794 -0.0653 132. (0.00007) RY (12) C 3 s( 5.37%)p 8.30( 44.62%)d 9.30( 50.00%) 133. (0.00006) RY (13) C 3 s( 1.98%)p19.04( 37.72%)d30.44( 60.30%) 134. (0.00005) RY (14) C 3 s( 1.08%)p33.28( 35.87%)d58.51( 63.06%) 135. (0.00004) RY (15) C 3 s( 0.93%)p53.14( 49.24%)d53.77( 49.83%) 136. (0.00002) RY (16) C 3 s( 8.13%)p 3.37( 27.45%)d 7.92( 64.42%) 137. (0.00002) RY (17) C 3 s( 0.22%)p99.99( 61.55%)d99.99( 38.23%) 138. (0.00001) RY (18) C 3 s( 5.56%)p12.93( 71.87%)d 4.06( 22.57%) 139. (0.00000) RY (19) C 3 s( 3.53%)p20.06( 70.75%)d 7.29( 25.72%) 140. (0.00000) RY (20) C 3 s( 0.42%)p19.87( 8.31%)d99.99( 91.27%) 141. (0.00000) RY (21) C 3 s( 85.61%)p 0.05( 4.56%)d 0.11( 9.82%) 142. (0.00520) RY ( 1) C 4 s( 1.71%)p52.89( 90.44%)d 4.59( 7.85%) 0.0000 -0.0098 0.1291 0.0121 0.0136 0.0072 0.5865 -0.0251 0.0112 -0.0152 0.6556 -0.0247 -0.0173 -0.0063 -0.3572 -0.0318 -0.0023 -0.0132 -0.2188 0.0914 0.0718 0.0018 0.1086 0.0180 -0.0299 0.0512 0.0357 143. (0.00276) RY ( 2) C 4 s( 1.12%)p82.26( 92.31%)d 5.85( 6.57%) 0.0000 0.0083 -0.0186 0.1040 -0.0011 -0.0076 0.5904 0.0984 0.0151 -0.0114 -0.6796 0.0463 0.0083 0.0091 -0.3163 0.0111 -0.0122 -0.0626 0.0350 -0.0719 0.0836 -0.0484 -0.0398 -0.0011 -0.1904 0.0133 -0.0895 144. (0.00164) RY ( 3) C 4 s( 0.76%)p99.99( 91.98%)d 9.59( 7.26%) 0.0000 0.0043 0.0750 0.0430 0.0083 0.0071 0.4681 -0.0074 -0.0321 0.0002 0.0034 -0.0463 0.0175 0.0087 0.8292 0.0871 -0.0435 -0.0366 0.0779 0.0826 -0.0442 -0.0436 0.1573 0.0486 -0.0517 -0.0309 0.1543 145. (0.00077) RY ( 4) C 4 s( 38.26%)p 0.45( 17.18%)d 1.16( 44.56%) 0.0000 0.0027 0.6180 0.0253 0.0067 -0.0022 -0.0138 0.1101 0.0819 0.0040 0.0347 0.3318 0.0348 0.0034 -0.0680 0.1851 -0.0358 0.3840 0.3328 0.0897 -0.0580 0.0151 -0.2739 0.2220 -0.0786 -0.1815 0.1111 146. (0.00059) RY ( 5) C 4 s( 10.11%)p 1.84( 18.64%)d 7.05( 71.25%) 0.0000 0.0027 0.3119 -0.0608 -0.0094 -0.0049 -0.0286 0.2019 -0.0328 0.0022 0.0572 -0.0173 0.0583 -0.0105 0.0495 -0.3661 -0.0123 -0.0992 0.2344 -0.2397 0.1362 -0.5826 0.0283 -0.1511 0.0966 0.4296 -0.1217 147. (0.00035) RY ( 6) C 4 s( 0.73%)p49.49( 36.12%)d86.53( 63.15%) 0.0000 -0.0041 0.0705 0.0372 -0.0306 -0.0092 0.1144 -0.0229 0.3689 -0.0132 -0.1123 -0.2410 -0.2802 0.0044 -0.0660 0.0888 -0.2231 0.2426 -0.0355 -0.1345 -0.3271 -0.0710 0.1298 -0.0787 0.6447 -0.0467 0.0223 148. (0.00029) RY ( 7) C 4 s( 22.65%)p 0.96( 21.80%)d 2.45( 55.55%) 0.0000 0.0107 0.3968 -0.2601 -0.0353 -0.0012 -0.1175 0.0397 -0.0494 -0.0021 -0.2085 -0.2417 -0.1584 0.0070 -0.0679 -0.2600 0.0311 -0.2961 -0.2332 0.4555 0.0692 -0.1002 0.2083 0.1934 0.0376 -0.2778 0.1781 149. (0.00020) RY ( 8) C 4 s( 32.34%)p 1.44( 46.65%)d 0.65( 21.01%) 0.0000 -0.0023 0.0711 0.5634 -0.0312 -0.0038 0.0032 -0.4937 -0.0261 -0.0042 -0.0057 -0.2096 0.3560 0.0108 -0.0187 -0.2233 0.0315 0.0114 0.0517 0.1866 -0.0253 -0.2046 -0.2116 -0.1331 0.0826 -0.2414 -0.0483 150. (0.00014) RY ( 9) C 4 s( 21.58%)p 1.39( 30.09%)d 2.24( 48.33%) 0.0000 -0.0019 0.4484 -0.1181 -0.0278 -0.0101 0.0001 -0.4085 -0.1846 -0.0018 -0.1148 -0.1479 -0.1883 -0.0050 0.0493 0.0308 0.1610 0.1101 -0.1233 -0.1535 0.0355 0.3961 -0.0042 -0.4224 -0.1001 0.2896 -0.0441 151. (0.00010) RY (10) C 4 s( 8.04%)p 6.96( 55.99%)d 4.47( 35.97%) 0.0000 -0.0127 0.1562 0.1945 -0.1344 0.0088 -0.0770 0.3615 -0.2247 -0.0049 0.0263 -0.5255 0.1300 -0.0051 0.0196 0.2513 0.1242 0.1354 -0.3253 -0.3510 -0.1175 -0.1034 -0.0694 0.1884 -0.1861 -0.1002 -0.0533 152. (0.00010) RY (11) C 4 s( 11.95%)p 1.92( 22.95%)d 5.45( 65.10%) 153. (0.00006) RY (12) C 4 s( 6.61%)p 3.59( 23.71%)d10.54( 69.68%) 154. (0.00005) RY (13) C 4 s( 1.28%)p47.14( 60.13%)d30.25( 38.59%) 155. (0.00003) RY (14) C 4 s( 7.90%)p 2.66( 21.01%)d 9.00( 71.09%) 156. (0.00002) RY (15) C 4 s( 18.44%)p 1.95( 36.01%)d 2.47( 45.55%) 157. (0.00001) RY (16) C 4 s( 16.63%)p 2.14( 35.56%)d 2.87( 47.81%) 158. (0.00001) RY (17) C 4 s( 15.42%)p 3.72( 57.36%)d 1.77( 27.22%) 159. (0.00001) RY (18) C 4 s( 10.34%)p 2.56( 26.43%)d 6.11( 63.23%) 160. (0.00000) RY (19) C 4 s( 16.63%)p 0.53( 8.86%)d 4.48( 74.50%) 161. (0.00000) RY (20) C 4 s( 36.56%)p 1.16( 42.53%)d 0.57( 20.91%) 162. (0.00000) RY (21) C 4 s( 13.83%)p 3.51( 48.58%)d 2.72( 37.59%) 163. (0.00000) RY (22) C 4 s( 7.25%)p 2.18( 15.78%)d10.62( 76.97%) 164. (0.00540) RY ( 1) C 5 s( 0.59%)p99.99( 93.55%)d 9.88( 5.85%) 0.0000 0.0200 0.0697 0.0242 -0.0088 0.0111 -0.1889 0.0471 -0.0111 0.0274 -0.9400 0.0069 -0.0268 -0.0068 0.1036 -0.0374 0.0085 0.0068 -0.1382 -0.0308 -0.1023 0.0031 0.0854 -0.0142 0.1376 -0.0351 0.0182 165. (0.00179) RY ( 2) C 5 s( 0.09%)p99.99( 95.76%)d48.26( 4.15%) 0.0000 -0.0102 0.0185 -0.0105 0.0173 0.0287 0.7218 -0.2318 -0.0551 -0.0116 -0.2348 0.0980 0.0508 -0.0188 -0.5494 0.0878 0.0404 0.0756 -0.0438 0.0952 0.0809 -0.0125 0.0637 0.0157 -0.1145 -0.0272 -0.0011 166. (0.00102) RY ( 3) C 5 s( 0.17%)p99.99( 79.81%)d99.99( 20.01%) 0.0000 0.0007 0.0416 -0.0008 0.0013 0.0025 -0.5107 -0.0950 0.0000 0.0005 0.0588 -0.0357 -0.0084 0.0084 -0.6718 -0.2685 -0.0091 0.0545 0.0576 0.1120 -0.0533 0.2598 0.1463 0.1658 0.0419 -0.2445 0.0238 167. (0.00050) RY ( 4) C 5 s( 0.69%)p21.68( 14.96%)d99.99( 84.36%) 0.0000 0.0010 0.0780 -0.0275 0.0072 -0.0074 0.1151 -0.1270 0.1005 0.0036 0.0096 -0.0107 -0.0309 -0.0071 0.2809 -0.1646 0.0527 -0.1538 0.0806 0.3956 -0.1085 -0.3008 0.1205 0.3354 -0.1432 -0.6000 0.2173 168. (0.00039) RY ( 5) C 5 s( 36.45%)p 0.26( 9.63%)d 1.48( 53.92%) 0.0000 -0.0012 0.6027 -0.0315 -0.0180 0.0016 0.1651 0.0807 0.0026 0.0037 0.1095 -0.1938 -0.1125 -0.0036 0.0050 -0.0120 -0.0075 -0.3887 -0.2940 -0.2196 -0.0968 0.2114 0.1650 0.3380 0.1842 0.1398 0.0667 169. (0.00025) RY ( 6) C 5 s( 20.86%)p 1.61( 33.60%)d 2.18( 45.54%) 0.0000 0.0080 0.4408 -0.1192 0.0027 -0.0096 -0.1661 -0.1845 0.3666 0.0206 -0.0189 0.1116 -0.2527 0.0067 0.0510 0.0877 -0.2290 0.2544 -0.1557 0.1311 0.3532 -0.0543 0.0646 -0.1171 -0.4135 0.0719 -0.1657 170. (0.00017) RY ( 7) C 5 s( 10.11%)p 4.28( 43.22%)d 4.62( 46.67%) 0.0000 0.0002 0.3107 0.0673 0.0049 -0.0163 -0.1410 -0.3979 -0.3438 0.0144 0.0195 0.1730 -0.0431 0.0109 0.0354 0.2622 0.1818 0.3630 0.2452 -0.1754 -0.0756 -0.2364 -0.1969 0.3189 0.1989 0.0486 0.0104 171. (0.00013) RY ( 8) C 5 s( 6.58%)p 5.15( 33.89%)d 9.05( 59.54%) 0.0000 0.0276 0.2408 -0.0448 0.0708 0.0093 0.0432 0.4533 -0.0408 0.0162 0.0153 0.2478 0.1051 -0.0054 -0.0662 -0.2287 -0.0076 0.1726 0.0609 0.5004 0.1886 -0.1400 -0.1197 0.0420 0.3162 0.2976 0.2273 172. (0.00006) RY ( 9) C 5 s( 4.67%)p 6.04( 28.20%)d14.38( 67.13%) 173. (0.00005) RY (10) C 5 s( 11.69%)p 2.88( 33.61%)d 4.68( 54.71%) 174. (0.00002) RY (11) C 5 s( 7.71%)p 7.10( 54.73%)d 4.87( 37.56%) 175. (0.00002) RY (12) C 5 s( 3.74%)p10.29( 38.45%)d15.46( 57.81%) 176. (0.00001) RY (13) C 5 s( 85.18%)p 0.11( 9.03%)d 0.07( 5.79%) 177. (0.00001) RY (14) C 5 s( 1.49%)p28.47( 42.36%)d37.73( 56.15%) 178. (0.00000) RY (15) C 5 s( 28.04%)p 1.24( 34.69%)d 1.33( 37.27%) 179. (0.00000) RY (16) C 5 s( 39.85%)p 0.71( 28.15%)d 0.80( 32.00%) 180. (0.00000) RY (17) C 5 s( 11.97%)p 3.55( 42.44%)d 3.81( 45.60%) 181. (0.00000) RY (18) C 5 s( 2.68%)p21.49( 57.64%)d14.79( 39.68%) 182. (0.00000) RY (19) C 5 s( 0.02%)p99.99( 25.06%)d99.99( 74.93%) 183. (0.00000) RY (20) C 5 s( 15.91%)p 1.96( 31.24%)d 3.32( 52.86%) 184. (0.00000) RY (21) C 5 s( 0.42%)p99.99( 42.27%)d99.99( 57.31%) 185. (0.00000) RY (22) C 5 s( 11.25%)p 2.48( 27.89%)d 5.41( 60.86%) 186. (0.00552) RY ( 1) C 6 s( 0.32%)p99.99( 92.98%)d21.19( 6.70%) 0.0000 0.0224 0.0487 -0.0161 -0.0051 0.0277 0.8237 0.0250 -0.0454 0.0045 0.1392 0.0011 -0.0062 -0.0164 -0.4768 -0.0153 0.0258 -0.0051 -0.0603 -0.0425 0.0690 0.0014 0.0355 -0.0322 -0.2167 -0.0390 -0.0777 187. (0.00188) RY ( 2) C 6 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0001 0.0056 -0.0022 -0.0006 0.0060 -0.1154 -0.0268 -0.0199 -0.0454 0.9513 0.2062 0.1598 -0.0030 0.0777 0.0157 0.0128 -0.0436 0.0314 -0.0042 0.0050 0.0260 -0.0070 0.0131 -0.0078 0.0039 -0.0002 188. (0.00095) RY ( 3) C 6 s( 0.80%)p99.99( 81.52%)d22.04( 17.68%) 0.0000 0.0005 0.0889 -0.0096 0.0052 0.0083 0.4257 -0.1084 -0.0450 0.0003 -0.0090 -0.0051 0.0001 0.0095 0.7541 -0.2202 -0.0529 0.0588 -0.0117 0.1845 0.0860 0.1171 0.0063 0.1339 0.0515 -0.2858 -0.1254 189. (0.00048) RY ( 4) C 6 s( 0.08%)p 9.58( 0.81%)d99.99( 99.10%) 0.0000 0.0002 0.0274 -0.0099 0.0008 -0.0050 -0.0424 0.0171 -0.0043 0.0011 -0.0035 0.0366 -0.0077 -0.0087 -0.0633 0.0195 0.0098 0.4635 -0.1702 -0.0652 0.0234 0.7984 -0.2866 -0.0884 0.0050 0.1176 -0.0348 190. (0.00036) RY ( 5) C 6 s( 53.17%)p 0.10( 5.44%)d 0.78( 41.39%) 0.0000 -0.0010 0.7267 0.0002 -0.0592 0.0063 -0.1486 -0.0687 -0.1108 0.0013 -0.0200 -0.0239 -0.0293 -0.0055 0.0020 0.0891 0.0742 -0.1632 -0.0591 0.2018 0.1052 0.0431 0.0505 -0.4914 -0.2564 -0.1285 -0.0621 191. (0.00020) RY ( 6) C 6 s( 0.01%)p 1.00( 26.19%)d 2.82( 73.80%) 0.0000 0.0000 -0.0030 0.0088 -0.0030 0.0006 -0.0016 0.0216 -0.0613 -0.0061 -0.0232 -0.1501 0.4828 -0.0001 -0.0019 -0.0112 0.0361 -0.0333 -0.7138 -0.0060 -0.1058 0.0276 0.4140 -0.0085 0.2006 0.0115 0.0600 192. (0.00009) RY ( 7) C 6 s( 6.20%)p 0.94( 5.81%)d14.20( 87.99%) 193. (0.00003) RY ( 8) C 6 s( 16.16%)p 1.67( 27.03%)d 3.52( 56.81%) 194. (0.00002) RY ( 9) C 6 s( 4.90%)p16.25( 79.60%)d 3.16( 15.50%) 195. (0.00001) RY (10) C 6 s( 12.25%)p 5.21( 63.85%)d 1.95( 23.90%) 196. (0.00001) RY (11) C 6 s( 1.58%)p40.76( 64.49%)d21.45( 33.93%) 197. (0.00001) RY (12) C 6 s( 5.92%)p 2.00( 11.81%)d13.91( 82.28%) 198. (0.00001) RY (13) C 6 s( 24.41%)p 1.58( 38.51%)d 1.52( 37.08%) 199. (0.00001) RY (14) C 6 s( 29.54%)p 1.10( 32.55%)d 1.28( 37.90%) 200. (0.00000) RY (15) C 6 s( 17.64%)p 2.25( 39.64%)d 2.42( 42.73%) 201. (0.00000) RY (16) C 6 s( 55.66%)p 0.71( 39.64%)d 0.08( 4.70%) 202. (0.00000) RY (17) C 6 s( 19.17%)p 3.46( 66.24%)d 0.76( 14.59%) 203. (0.00000) RY (18) C 6 s( 29.04%)p 0.81( 23.59%)d 1.63( 47.37%) 204. (0.00000) RY (19) C 6 s( 1.80%)p 4.23( 7.62%)d50.26( 90.58%) 205. (0.00000) RY (20) C 6 s( 2.51%)p33.03( 82.96%)d 5.79( 14.53%) 206. (0.00000) RY (21) C 6 s( 18.37%)p 0.19( 3.58%)d 4.25( 78.05%) 207. (0.00000) RY (22) C 6 s( 0.60%)p11.10( 6.70%)d99.99( 92.70%) 208. (0.00549) RY ( 1) C 7 s( 0.75%)p99.99( 93.56%)d 7.63( 5.69%) 0.0000 0.0196 0.0814 0.0165 -0.0131 0.0182 -0.3994 0.0477 -0.0193 -0.0227 0.8515 0.0133 0.0210 -0.0108 0.2141 -0.0302 0.0123 -0.0097 0.1938 -0.0348 -0.0500 0.0010 -0.1162 -0.0122 0.0338 -0.0268 -0.0058 209. (0.00183) RY ( 2) C 7 s( 0.21%)p99.99( 95.47%)d20.76( 4.32%) 0.0000 -0.0106 0.0390 -0.0125 0.0171 0.0263 0.6309 -0.2022 -0.0378 0.0201 0.4590 -0.1609 -0.0637 -0.0129 -0.5162 0.0724 0.0296 -0.0712 -0.0380 0.0741 0.0934 0.0418 -0.0155 0.0650 -0.1268 -0.0119 -0.0053 210. (0.00099) RY ( 3) C 7 s( 0.34%)p99.99( 82.48%)d50.98( 17.18%) 0.0000 0.0010 0.0567 -0.0123 -0.0010 0.0058 -0.5027 -0.0717 -0.0048 -0.0014 -0.0912 0.0483 0.0105 0.0125 -0.7024 -0.2498 -0.0155 -0.0266 -0.0146 0.1262 -0.0094 -0.2513 -0.1541 0.1039 0.0476 -0.2324 -0.0300 211. (0.00051) RY ( 4) C 7 s( 3.15%)p 3.02( 9.49%)d27.77( 87.36%) 0.0000 0.0013 0.1736 -0.0322 0.0172 0.0047 0.0947 -0.0538 0.0835 -0.0031 -0.0269 0.0491 0.0537 0.0062 0.1728 -0.1934 0.0520 0.3485 -0.0837 0.3308 -0.1087 0.4212 -0.2217 0.2935 -0.0991 -0.5132 0.1948 212. (0.00039) RY ( 5) C 7 s( 36.94%)p 0.24( 8.88%)d 1.47( 54.18%) 0.0000 -0.0015 0.6075 -0.0061 -0.0158 0.0006 0.1665 0.0012 -0.0313 -0.0040 -0.0776 0.1920 0.1068 -0.0049 -0.0116 0.0747 0.0079 0.4560 0.3570 -0.1543 0.0213 -0.3584 -0.1562 0.0337 0.0003 0.1671 -0.0162 213. (0.00024) RY ( 6) C 7 s( 16.60%)p 2.06( 34.24%)d 2.96( 49.16%) 0.0000 0.0070 0.3859 -0.1305 0.0027 -0.0041 -0.1534 -0.1058 0.3234 -0.0206 -0.0259 -0.1201 0.3770 0.0015 0.0639 0.0476 -0.1977 -0.2713 -0.1263 0.0911 0.3508 0.0903 0.1361 -0.0091 -0.4600 0.0405 -0.1751 214. (0.00017) RY ( 7) C 7 s( 11.75%)p 3.62( 42.52%)d 3.89( 45.74%) 0.0000 -0.0016 0.3263 0.1036 0.0164 -0.0130 -0.1638 -0.3556 -0.2882 -0.0203 -0.0633 -0.3157 -0.0044 0.0084 0.0353 0.2545 0.1360 -0.1547 -0.1504 -0.2611 -0.1460 0.1387 0.1485 0.4588 0.2631 0.0145 0.0108 215. (0.00011) RY ( 8) C 7 s( 7.49%)p 3.65( 27.34%)d 8.70( 65.16%) 0.0000 0.0284 0.2601 0.0187 0.0783 0.0116 0.0377 0.4335 -0.0042 -0.0138 -0.0066 -0.1233 -0.0893 -0.0069 -0.0438 -0.2419 -0.0050 -0.1924 0.0982 0.4260 0.2144 0.1397 0.0930 0.1832 0.3720 0.3711 0.1993 216. (0.00006) RY ( 9) C 7 s( 5.46%)p 4.73( 25.78%)d12.60( 68.76%) 217. (0.00004) RY (10) C 7 s( 15.54%)p 2.53( 39.37%)d 2.90( 45.09%) 218. (0.00003) RY (11) C 7 s( 7.62%)p 6.45( 49.15%)d 5.67( 43.23%) 219. (0.00001) RY (12) C 7 s( 70.95%)p 0.29( 20.58%)d 0.12( 8.47%) 220. (0.00001) RY (13) C 7 s( 1.71%)p 9.80( 16.79%)d47.55( 81.50%) 221. (0.00000) RY (14) C 7 s( 30.57%)p 1.85( 56.63%)d 0.42( 12.81%) 222. (0.00000) RY (15) C 7 s( 11.72%)p 1.69( 19.80%)d 5.84( 68.47%) 223. (0.00000) RY (16) C 7 s( 41.04%)p 0.90( 36.95%)d 0.54( 22.00%) 224. (0.00000) RY (17) C 7 s( 5.19%)p 8.92( 46.35%)d 9.33( 48.46%) 225. (0.00000) RY (18) C 7 s( 5.29%)p12.81( 67.77%)d 5.09( 26.94%) 226. (0.00000) RY (19) C 7 s( 1.94%)p 9.69( 18.79%)d40.87( 79.27%) 227. (0.00000) RY (20) C 7 s( 24.25%)p 0.70( 16.96%)d 2.42( 58.79%) 228. (0.00000) RY (21) C 7 s( 1.50%)p56.34( 84.29%)d 9.50( 14.21%) 229. (0.00000) RY (22) C 7 s( 0.13%)p51.66( 6.95%)d99.99( 92.92%) 230. (0.00088) RY ( 1) H 8 s( 96.92%)p 0.03( 3.08%) 0.0053 0.9842 -0.0234 -0.1038 0.1232 0.0694 231. (0.00024) RY ( 2) H 8 s( 66.52%)p 0.50( 33.48%) -0.0127 0.1192 0.8067 0.3069 -0.4782 -0.1095 232. (0.00009) RY ( 3) H 8 s( 0.09%)p99.99( 99.91%) 233. (0.00004) RY ( 4) H 8 s( 10.80%)p 8.26( 89.20%) 234. (0.00002) RY ( 5) H 8 s( 25.72%)p 2.89( 74.28%) 235. (0.00116) RY ( 1) H 9 s( 96.16%)p 0.04( 3.84%) 0.0053 0.9805 -0.0142 -0.1666 -0.0260 0.0999 236. (0.00018) RY ( 2) H 9 s( 68.06%)p 0.47( 31.94%) -0.0126 0.1247 0.8154 0.4939 0.0836 -0.2617 237. (0.00009) RY ( 3) H 9 s( 0.04%)p99.99( 99.96%) 238. (0.00003) RY ( 4) H 9 s( 0.00%)p 1.00(100.00%) 239. (0.00002) RY ( 5) H 9 s( 35.80%)p 1.79( 64.20%) 240. (0.00085) RY ( 1) H 10 s( 96.84%)p 0.03( 3.16%) 0.0053 0.9838 -0.0253 -0.0687 -0.1574 0.0456 241. (0.00024) RY ( 2) H 10 s( 67.28%)p 0.49( 32.72%) -0.0126 0.1222 0.8110 0.1755 0.5421 -0.0498 242. (0.00009) RY ( 3) H 10 s( 0.04%)p99.99( 99.96%) 243. (0.00004) RY ( 4) H 10 s( 11.69%)p 7.55( 88.31%) 244. (0.00002) RY ( 5) H 10 s( 24.20%)p 3.13( 75.80%) 245. (0.00360) RY ( 1) C 11 s( 0.11%)p99.99( 97.33%)d22.98( 2.56%) 0.0000 -0.0039 0.0322 -0.0076 0.0006 -0.0105 0.6851 -0.0300 -0.0121 -0.0104 0.6470 -0.0200 -0.0118 0.0029 -0.2882 0.0191 0.0095 0.0175 0.0469 0.0134 0.0685 -0.0132 -0.0031 0.0432 0.0881 -0.0552 0.0731 246. (0.00103) RY ( 2) C 11 s( 0.34%)p99.99( 74.40%)d73.93( 25.26%) 0.0000 0.0021 0.0442 0.0376 -0.0068 0.0037 -0.3595 -0.0947 -0.0171 -0.0041 0.0771 0.0122 -0.0130 0.0125 -0.7522 -0.1708 -0.0631 0.1047 -0.0949 -0.1520 0.1137 0.3257 0.0367 -0.1087 0.0024 0.2781 0.0072 247. (0.00054) RY ( 3) C 11 s( 15.97%)p 4.77( 76.16%)d 0.49( 7.87%) 0.0000 -0.0113 0.3933 -0.0657 0.0243 -0.0139 -0.4644 -0.0547 -0.0544 0.0287 0.6331 0.0707 -0.0099 0.0045 0.3463 -0.1141 0.0023 0.1349 -0.0283 0.1509 0.0824 0.0073 0.0419 0.0726 -0.1503 0.0176 -0.0136 248. (0.00025) RY ( 4) C 11 s( 15.40%)p 1.79( 27.56%)d 3.70( 57.04%) 0.0000 -0.0061 0.3742 0.1130 -0.0341 0.0128 -0.0068 0.2715 0.1966 -0.0124 0.0139 -0.2943 -0.2124 -0.0005 -0.0164 -0.1530 -0.0852 -0.3740 -0.1624 -0.3672 -0.2696 0.1901 -0.1081 0.0574 -0.0854 -0.3335 0.1645 249. (0.00014) RY ( 5) C 11 s( 8.35%)p 2.14( 17.90%)d 8.83( 73.75%) 0.0000 0.0030 -0.0435 0.2840 0.0311 0.0062 0.0345 0.1295 -0.1818 0.0112 -0.0856 0.2417 0.1964 0.0057 -0.1288 -0.0441 0.0701 0.3451 0.0259 -0.1068 -0.0772 0.0161 -0.0078 0.5800 -0.4446 -0.2287 0.1167 250. (0.00009) RY ( 6) C 11 s( 2.83%)p 7.35( 20.80%)d26.98( 76.37%) 251. (0.00008) RY ( 7) C 11 s( 14.81%)p 2.15( 31.84%)d 3.60( 53.35%) 252. (0.00005) RY ( 8) C 11 s( 10.16%)p 6.19( 62.90%)d 2.65( 26.94%) 253. (0.00004) RY ( 9) C 11 s( 14.84%)p 3.85( 57.10%)d 1.89( 28.06%) 254. (0.00003) RY (10) C 11 s( 8.04%)p 3.95( 31.71%)d 7.50( 60.26%) 255. (0.00003) RY (11) C 11 s( 7.90%)p 5.34( 42.16%)d 6.32( 49.95%) 256. (0.00001) RY (12) C 11 s( 35.56%)p 1.33( 47.36%)d 0.48( 17.08%) 257. (0.00001) RY (13) C 11 s( 13.87%)p 2.57( 35.65%)d 3.64( 50.49%) 258. (0.00000) RY (14) C 11 s( 6.22%)p 9.74( 60.57%)d 5.34( 33.21%) 259. (0.00000) RY (15) C 11 s( 37.48%)p 0.66( 24.59%)d 1.01( 37.93%) 260. (0.00000) RY (16) C 11 s( 6.15%)p 2.49( 15.34%)d12.77( 78.52%) 261. (0.00000) RY (17) C 11 s( 41.35%)p 0.58( 23.85%)d 0.84( 34.80%) 262. (0.00000) RY (18) C 11 s( 15.85%)p 3.37( 53.47%)d 1.94( 30.68%) 263. (0.00000) RY (19) C 11 s( 17.87%)p 2.03( 36.26%)d 2.57( 45.87%) 264. (0.00000) RY (20) C 11 s( 19.44%)p 2.59( 50.33%)d 1.56( 30.23%) 265. (0.00000) RY (21) C 11 s( 5.20%)p 2.32( 12.06%)d15.91( 82.74%) 266. (0.00000) RY (22) C 11 s( 2.28%)p 0.46( 1.05%)d42.43( 96.67%) 267. (0.00091) RY ( 1) H 12 s( 98.55%)p 0.01( 1.45%) 0.0017 0.9927 0.0030 0.0497 -0.0816 -0.0734 268. (0.00007) RY ( 2) H 12 s( 62.19%)p 0.61( 37.81%) 269. (0.00004) RY ( 3) H 12 s( 22.92%)p 3.36( 77.08%) 270. (0.00002) RY ( 4) H 12 s( 0.17%)p99.99( 99.83%) 271. (0.00002) RY ( 5) H 12 s( 16.22%)p 5.17( 83.78%) 272. (0.00065) RY ( 1) H 13 s( 97.66%)p 0.02( 2.34%) 0.0028 0.9882 0.0022 0.0350 -0.1373 -0.0576 273. (0.00007) RY ( 2) H 13 s( 79.81%)p 0.25( 20.19%) 274. (0.00003) RY ( 3) H 13 s( 5.49%)p17.23( 94.51%) 275. (0.00002) RY ( 4) H 13 s( 0.47%)p99.99( 99.53%) 276. (0.00001) RY ( 5) H 13 s( 16.63%)p 5.01( 83.37%) 277. (0.00111) RY ( 1) H 14 s( 99.40%)p 0.01( 0.60%) 0.0029 0.9970 0.0012 0.0562 0.0440 -0.0308 278. (0.00011) RY ( 2) H 14 s( 67.62%)p 0.48( 32.38%) -0.0003 -0.0195 0.8221 0.0597 0.5113 0.2425 279. (0.00005) RY ( 3) H 14 s( 25.65%)p 2.90( 74.35%) 280. (0.00002) RY ( 4) H 14 s( 0.56%)p99.99( 99.44%) 281. (0.00001) RY ( 5) H 14 s( 6.83%)p13.63( 93.17%) 282. (0.00613) RY ( 1) O 15 s( 0.35%)p99.99( 99.01%)d 1.84( 0.64%) 0.0000 0.0003 0.0536 -0.0248 0.0004 0.0010 0.3134 0.0059 0.0050 0.0069 -0.9197 0.0971 -0.0003 -0.0017 0.1853 -0.0462 -0.0003 -0.0195 0.0012 -0.0207 -0.0085 0.0648 0.0311 -0.0027 -0.0110 -0.0141 -0.0060 283. (0.00372) RY ( 2) O 15 s( 13.29%)p 6.18( 82.13%)d 0.34( 4.58%) 0.0000 0.0087 0.3639 -0.0208 0.0002 0.0059 0.0931 -0.0097 0.0008 0.0035 -0.1249 -0.0448 -0.0025 0.0174 -0.8889 -0.0661 -0.0078 -0.0726 -0.0300 -0.0351 -0.0080 0.0115 0.0078 -0.1285 -0.0505 0.1105 0.0829 284. (0.00079) RY ( 3) O 15 s( 24.67%)p 2.73( 67.44%)d 0.32( 7.88%) 0.0000 0.0106 0.4900 -0.0807 -0.0041 -0.0164 -0.3527 -0.4507 0.0455 -0.0028 -0.0187 -0.0297 -0.0024 0.0005 0.2595 -0.5202 -0.0731 -0.0989 0.0168 0.1480 -0.0327 0.0055 0.0027 -0.1769 -0.0011 0.1131 0.0406 285. (0.00055) RY ( 4) O 15 s( 10.23%)p 7.83( 80.08%)d 0.95( 9.69%) 0.0000 0.0115 0.3046 -0.0968 0.0011 0.0296 0.6853 0.2858 -0.0194 0.0143 0.3281 0.1755 -0.0244 0.0030 0.2132 -0.2510 -0.0243 -0.0153 0.0889 -0.1271 -0.0521 -0.0602 -0.0203 -0.2186 -0.0547 0.1224 0.0052 286. (0.00042) RY ( 5) O 15 s( 20.45%)p 2.76( 56.53%)d 1.13( 23.02%) 0.0000 -0.0048 0.4272 0.1482 0.0010 0.0123 -0.4446 0.4503 -0.0105 0.0084 -0.0917 0.3135 -0.0099 0.0017 0.1087 0.2133 0.0217 0.0641 0.0013 -0.3734 -0.1384 -0.1995 -0.0164 0.0740 0.0160 0.1347 -0.0600 287. (0.00013) RY ( 6) O 15 s( 4.05%)p15.50( 62.72%)d 8.21( 33.23%) 0.0000 0.0001 0.2005 0.0163 -0.0011 0.0053 -0.0441 0.3221 0.0348 -0.0142 -0.0234 -0.7083 -0.0260 0.0035 0.1195 0.0528 -0.0065 -0.3381 0.2196 -0.0961 0.0074 0.3630 -0.1400 0.0685 -0.0338 -0.0481 -0.0299 288. (0.00008) RY ( 7) O 15 s( 8.30%)p 0.85( 7.04%)d10.20( 84.66%) 289. (0.00006) RY ( 8) O 15 s( 59.29%)p 0.05( 3.05%)d 0.64( 37.66%) 290. (0.00005) RY ( 9) O 15 s( 14.68%)p 0.88( 12.90%)d 4.93( 72.42%) 291. (0.00003) RY (10) O 15 s( 4.38%)p 5.32( 23.31%)d16.49( 72.30%) 292. (0.00003) RY (11) O 15 s( 0.12%)p99.99( 41.57%)d99.99( 58.31%) 293. (0.00001) RY (12) O 15 s( 27.17%)p 0.22( 5.96%)d 2.46( 66.87%) 294. (0.00001) RY (13) O 15 s( 0.63%)p 7.52( 4.72%)d99.99( 94.65%) 295. (0.00001) RY (14) O 15 s( 7.94%)p 7.20( 57.13%)d 4.40( 34.93%) 296. (0.00000) RY (15) O 15 s( 0.70%)p45.93( 32.24%)d95.51( 67.05%) 297. (0.00000) RY (16) O 15 s( 0.30%)p99.99( 64.05%)d99.99( 35.65%) 298. (0.00000) RY (17) O 15 s( 92.31%)p 0.01( 0.61%)d 0.08( 7.09%) 299. (0.00000) RY (18) O 15 s( 0.38%)p51.02( 19.56%)d99.99( 80.06%) 300. (0.00000) RY (19) O 15 s( 1.06%)p16.47( 17.45%)d76.95( 81.49%) 301. (0.00000) RY (20) O 15 s( 2.13%)p29.09( 61.92%)d16.89( 35.95%) 302. (0.00000) RY (21) O 15 s( 0.85%)p99.55( 84.70%)d16.98( 14.45%) 303. (0.00000) RY (22) O 15 s( 6.74%)p 2.45( 16.50%)d11.38( 76.76%) 304. (0.00351) RY ( 1) C 16 s( 0.73%)p99.99( 83.94%)d20.86( 15.33%) 0.0000 -0.0205 0.0244 0.0753 0.0257 0.0185 0.6986 0.0717 -0.0557 -0.0065 0.1238 0.0601 0.0430 0.0377 0.5563 -0.0447 -0.0950 0.2241 0.0037 -0.2433 0.0300 0.0537 -0.0120 -0.0492 0.0815 -0.1732 -0.0294 305. (0.00256) RY ( 2) C 16 s( 4.31%)p20.06( 86.36%)d 2.17( 9.34%) 0.0000 0.0216 0.2055 -0.0079 -0.0174 -0.0419 0.4859 0.1084 0.0864 -0.0179 -0.2231 0.0998 0.0368 0.0098 -0.7294 0.1058 -0.0426 0.1955 -0.0653 -0.2036 0.0062 -0.0309 0.0404 0.0000 0.0081 0.0526 0.0631 306. (0.00160) RY ( 3) C 16 s( 48.41%)p 0.24( 11.52%)d 0.83( 40.06%) 0.0000 0.0065 0.6926 0.0660 0.0103 -0.0104 -0.1583 -0.0438 0.0757 -0.0350 0.1407 -0.0668 0.1220 -0.0281 0.1038 0.0754 0.1575 0.0746 0.0125 -0.0799 0.0825 0.2878 -0.0585 -0.4704 0.0513 0.2253 0.1440 307. (0.00107) RY ( 4) C 16 s( 9.66%)p 4.64( 44.82%)d 4.72( 45.53%) 0.0000 0.0029 0.2500 -0.1843 0.0090 -0.0245 0.1837 -0.1581 0.1247 0.0002 0.5257 -0.2315 -0.1351 -0.0063 -0.0809 -0.1226 0.0591 -0.4717 -0.0752 -0.1469 -0.0268 -0.3691 0.1464 0.1919 0.0821 0.0294 0.0521 308. (0.00050) RY ( 5) C 16 s( 0.65%)p91.37( 59.76%)d60.53( 39.59%) 0.0000 -0.0030 0.0617 -0.0259 0.0454 -0.0044 0.2535 -0.4802 0.0595 0.0060 -0.4434 -0.0705 -0.0346 -0.0052 0.0736 -0.2857 0.0966 -0.1697 0.0082 0.2301 -0.0572 -0.1252 0.0300 -0.2563 -0.0845 0.2242 -0.4137 309. (0.00035) RY ( 6) C 16 s( 32.58%)p 0.90( 29.24%)d 1.17( 38.17%) 0.0000 -0.0047 0.0025 0.5683 -0.0537 -0.0118 0.0275 0.4272 -0.0638 -0.0023 -0.1400 0.1413 0.2373 -0.0055 0.0548 -0.0023 -0.0779 -0.4711 -0.0800 0.0164 0.0545 -0.2160 0.1108 -0.0992 0.1994 0.2013 -0.0334 310. (0.00026) RY ( 7) C 16 s( 8.16%)p 3.77( 30.73%)d 7.49( 61.11%) 0.0000 0.0001 0.1753 0.2227 0.0355 -0.0060 -0.2104 0.0857 0.0502 0.0037 0.2750 0.1103 0.0311 0.0084 -0.1363 -0.3807 -0.0286 0.3715 -0.1486 -0.0308 -0.0403 -0.1619 -0.1592 0.0764 0.1709 -0.1504 -0.5825 311. (0.00015) RY ( 8) C 16 s( 19.69%)p 1.71( 33.60%)d 2.37( 46.71%) 0.0000 -0.0034 0.4047 -0.1794 -0.0311 -0.0045 -0.1315 0.2032 -0.0457 -0.0151 -0.4504 -0.0716 0.1293 -0.0067 0.1114 -0.1762 0.0832 -0.1949 0.1452 -0.2047 -0.1848 -0.0415 -0.0039 0.2109 -0.0955 -0.5260 0.0007 312. (0.00013) RY ( 9) C 16 s( 5.25%)p10.29( 54.01%)d 7.76( 40.74%) 0.0000 0.0020 -0.0306 0.2269 0.0077 0.0134 0.0372 0.0622 0.0415 -0.0095 -0.1338 -0.6307 -0.1422 0.0108 0.0170 0.1819 0.2519 0.0718 -0.1187 -0.0476 -0.1227 0.3346 0.1552 0.3075 0.3052 0.1000 -0.1926 313. (0.00008) RY (10) C 16 s( 17.37%)p 2.93( 50.91%)d 1.83( 31.72%) 314. (0.00005) RY (11) C 16 s( 27.56%)p 1.52( 41.91%)d 1.11( 30.53%) 315. (0.00004) RY (12) C 16 s( 11.43%)p 5.30( 60.61%)d 2.45( 27.97%) 316. (0.00003) RY (13) C 16 s( 3.57%)p10.34( 36.95%)d16.64( 59.47%) 317. (0.00001) RY (14) C 16 s( 0.43%)p14.46( 6.18%)d99.99( 93.39%) 318. (0.00001) RY (15) C 16 s( 1.25%)p46.23( 57.66%)d32.95( 41.09%) 319. (0.00000) RY (16) C 16 s( 7.06%)p 3.84( 27.13%)d 9.32( 65.81%) 320. (0.00000) RY (17) C 16 s( 47.96%)p 0.42( 20.27%)d 0.66( 31.77%) 321. (0.00000) RY (18) C 16 s( 22.03%)p 1.21( 26.57%)d 2.33( 51.41%) 322. (0.00000) RY (19) C 16 s( 0.53%)p99.99( 74.62%)d47.17( 24.86%) 323. (0.00000) RY (20) C 16 s( 8.99%)p 1.90( 17.12%)d 8.22( 73.89%) 324. (0.00000) RY (21) C 16 s( 13.58%)p 2.68( 36.45%)d 3.68( 49.97%) 325. (0.00000) RY (22) C 16 s( 8.74%)p 1.17( 10.18%)d 9.28( 81.08%) 326. (0.00228) RY ( 1) C 17 s( 5.04%)p17.21( 86.66%)d 1.65( 8.31%) 0.0000 0.0021 0.2236 0.0182 -0.0006 0.0012 -0.8039 -0.0707 0.0348 0.0175 -0.4016 0.1038 0.0259 -0.0142 -0.1553 -0.1287 0.0168 0.0381 -0.0725 -0.0492 0.1080 0.1062 0.0834 0.0999 0.1433 0.0562 0.1019 327. (0.00184) RY ( 2) C 17 s( 0.54%)p99.99( 88.40%)d20.60( 11.06%) 0.0000 0.0015 0.0730 0.0060 0.0019 -0.0181 0.3430 -0.0929 0.0573 0.0125 -0.3400 -0.0134 -0.0417 0.0167 -0.7957 0.0442 -0.0326 -0.1219 0.0431 0.0829 -0.0257 0.2113 -0.1035 -0.1356 0.1108 -0.0107 -0.0154 328. (0.00091) RY ( 3) C 17 s( 12.54%)p 5.08( 63.62%)d 1.90( 23.84%) 0.0000 0.0124 0.3533 -0.0010 0.0185 0.0179 0.4099 0.0264 -0.0898 0.0199 -0.4149 0.3464 0.0104 0.0081 0.3874 -0.1034 -0.0755 0.0303 -0.3020 -0.2085 0.0985 0.1641 -0.1098 0.0885 0.1813 0.0464 0.1058 329. (0.00039) RY ( 4) C 17 s( 31.82%)p 1.76( 55.95%)d 0.38( 12.23%) 0.0000 -0.0040 0.5633 0.0137 -0.0271 0.0091 -0.0531 0.0826 -0.0172 0.0198 0.6309 0.3021 -0.0307 0.0018 -0.2404 -0.0315 0.0024 -0.2077 -0.1273 -0.0952 0.1192 -0.0769 -0.0264 -0.1131 0.0439 0.0968 0.0947 330. (0.00037) RY ( 5) C 17 s( 42.90%)p 1.21( 52.10%)d 0.12( 5.00%) 0.0000 -0.0029 0.0155 0.6548 -0.0020 0.0076 -0.0349 0.5397 -0.1218 0.0006 -0.1311 -0.1192 -0.2874 0.0058 0.0020 0.3133 -0.0388 -0.1356 -0.0025 -0.0114 0.0074 -0.1253 0.0170 0.0150 0.0816 0.0737 0.0557 331. (0.00024) RY ( 6) C 17 s( 31.69%)p 1.09( 34.42%)d 1.07( 33.89%) 0.0000 -0.0002 0.4524 -0.3351 0.0024 0.0106 -0.0262 0.0886 -0.1967 -0.0014 -0.2275 -0.3759 0.0691 0.0147 0.1413 0.2500 -0.1280 -0.1339 0.1717 0.1623 0.1384 -0.1459 -0.0404 -0.3133 -0.3068 -0.1339 0.1134 332. (0.00020) RY ( 7) C 17 s( 1.09%)p15.75( 17.10%)d75.35( 81.82%) 0.0000 -0.0007 0.0847 -0.0600 -0.0092 0.0053 -0.0855 -0.0950 -0.1299 -0.0043 -0.0291 0.0555 0.1255 0.0017 0.0407 0.3334 -0.0724 -0.0956 -0.2497 0.0792 -0.1253 -0.1027 0.0670 -0.0740 0.2648 0.0000 -0.7962 333. (0.00009) RY ( 8) C 17 s( 1.62%)p32.33( 52.44%)d28.32( 45.93%) 334. (0.00007) RY ( 9) C 17 s( 23.80%)p 0.82( 19.50%)d 2.38( 56.71%) 335. (0.00004) RY (10) C 17 s( 4.21%)p 9.10( 38.32%)d13.65( 57.47%) 336. (0.00003) RY (11) C 17 s( 1.07%)p16.58( 17.66%)d76.31( 81.28%) 337. (0.00002) RY (12) C 17 s( 10.40%)p 5.41( 56.32%)d 3.20( 33.28%) 338. (0.00001) RY (13) C 17 s( 10.06%)p 2.49( 25.02%)d 6.45( 64.92%) 339. (0.00001) RY (14) C 17 s( 7.42%)p 4.45( 33.07%)d 8.02( 59.51%) 340. (0.00001) RY (15) C 17 s( 11.04%)p 4.38( 48.34%)d 3.68( 40.62%) 341. (0.00000) RY (16) C 17 s( 2.90%)p 9.99( 29.01%)d23.44( 68.08%) 342. (0.00000) RY (17) C 17 s( 19.40%)p 1.83( 35.56%)d 2.32( 45.04%) 343. (0.00000) RY (18) C 17 s( 0.34%)p 6.30( 2.14%)d99.99( 97.52%) 344. (0.00000) RY (19) C 17 s( 8.34%)p 6.46( 53.86%)d 4.53( 37.80%) 345. (0.00000) RY (20) C 17 s( 71.27%)p 0.21( 14.74%)d 0.20( 13.99%) 346. (0.00000) RY (21) C 17 s( 0.33%)p91.54( 30.16%)d99.99( 69.51%) 347. (0.00000) RY (22) C 17 s( 2.10%)p21.91( 46.08%)d24.65( 51.82%) 348. (0.00239) RY ( 1) C 18 s( 5.02%)p17.85( 89.59%)d 1.07( 5.39%) 0.0000 -0.0095 0.2236 -0.0036 0.0104 0.0011 -0.3329 -0.0093 -0.0051 -0.0212 0.7449 0.0052 0.0041 0.0070 -0.4782 -0.0264 0.0102 0.0896 -0.0869 -0.1425 0.0280 0.0958 -0.0434 -0.0541 0.0224 -0.0481 0.0201 349. (0.00088) RY ( 2) C 18 s( 0.01%)p99.99( 81.66%)d99.99( 18.33%) 0.0000 -0.0002 -0.0001 0.0096 -0.0030 -0.0115 0.5151 0.0322 -0.0479 0.0043 -0.2188 -0.0035 -0.0165 0.0151 -0.7040 -0.0340 -0.0510 0.1477 0.0174 -0.1170 0.0760 -0.2298 0.0789 0.1836 -0.1266 -0.0384 0.1773 350. (0.00016) RY ( 3) C 18 s( 14.84%)p 4.49( 66.59%)d 1.25( 18.56%) 0.0000 0.0077 0.2443 0.2973 0.0190 0.0002 0.3496 -0.3211 0.3610 0.0070 0.2677 -0.3009 -0.1987 -0.0028 0.1618 -0.2161 -0.1890 -0.3456 -0.0819 0.0643 -0.0615 -0.1939 0.0194 0.0620 -0.0117 0.0933 0.0298 351. (0.00009) RY ( 4) C 18 s( 4.70%)p 1.16( 5.44%)d19.11( 89.86%) 352. (0.00006) RY ( 5) C 18 s( 4.99%)p13.92( 69.46%)d 5.12( 25.55%) 353. (0.00004) RY ( 6) C 18 s( 5.04%)p 4.26( 21.47%)d14.58( 73.49%) 354. (0.00003) RY ( 7) C 18 s( 53.68%)p 0.18( 9.63%)d 0.68( 36.68%) 355. (0.00001) RY ( 8) C 18 s( 31.94%)p 1.04( 33.09%)d 1.09( 34.96%) 356. (0.00000) RY ( 9) C 18 s( 3.69%)p10.50( 38.69%)d15.64( 57.62%) 357. (0.00000) RY (10) C 18 s( 0.83%)p70.24( 58.29%)d49.25( 40.88%) 358. (0.00000) RY (11) C 18 s( 2.24%)p 1.22( 2.74%)d42.47( 95.03%) 359. (0.00000) RY (12) C 18 s( 6.50%)p 7.29( 47.39%)d 7.09( 46.10%) 360. (0.00000) RY (13) C 18 s( 14.16%)p 4.91( 69.60%)d 1.15( 16.24%) 361. (0.00000) RY (14) C 18 s( 12.39%)p 2.99( 37.02%)d 4.08( 50.58%) 362. (0.00000) RY (15) C 18 s( 45.73%)p 0.36( 16.64%)d 0.82( 37.63%) 363. (0.00000) RY (16) C 18 s( 17.81%)p 0.91( 16.25%)d 3.70( 65.94%) 364. (0.00000) RY (17) C 18 s( 43.81%)p 1.07( 46.71%)d 0.22( 9.48%) 365. (0.00000) RY (18) C 18 s( 0.83%)p 2.12( 1.76%)d99.99( 97.40%) 366. (0.00000) RY (19) C 18 s( 1.53%)p18.44( 28.31%)d45.71( 70.16%) 367. (0.00000) RY (20) C 18 s( 5.65%)p 9.71( 54.85%)d 6.99( 39.49%) 368. (0.00000) RY (21) C 18 s( 15.40%)p 3.10( 47.75%)d 2.39( 36.85%) 369. (0.00000) RY (22) C 18 s( 9.19%)p 6.25( 57.43%)d 3.63( 33.38%) 370. (0.00057) RY ( 1) H 19 s( 95.71%)p 0.04( 4.29%) 0.0038 0.9783 0.0015 0.1446 -0.0584 0.1362 371. (0.00005) RY ( 2) H 19 s( 46.53%)p 1.15( 53.47%) 372. (0.00002) RY ( 3) H 19 s( 0.05%)p99.99( 99.95%) 373. (0.00001) RY ( 4) H 19 s( 4.63%)p20.62( 95.37%) 374. (0.00001) RY ( 5) H 19 s( 53.12%)p 0.88( 46.88%) 375. (0.00091) RY ( 1) H 20 s( 99.11%)p 0.01( 0.89%) 0.0028 0.9955 -0.0001 0.0683 0.0646 0.0076 376. (0.00007) RY ( 2) H 20 s( 75.27%)p 0.33( 24.73%) 377. (0.00004) RY ( 3) H 20 s( 2.25%)p43.53( 97.75%) 378. (0.00002) RY ( 4) H 20 s( 5.45%)p17.35( 94.55%) 379. (0.00001) RY ( 5) H 20 s( 17.97%)p 4.57( 82.03%) 380. (0.00088) RY ( 1) H 21 s( 98.88%)p 0.01( 1.12%) 0.0029 0.9944 0.0002 0.0520 0.0802 0.0455 381. (0.00007) RY ( 2) H 21 s( 77.11%)p 0.30( 22.89%) 382. (0.00004) RY ( 3) H 21 s( 5.26%)p18.01( 94.74%) 383. (0.00002) RY ( 4) H 21 s( 4.91%)p19.37( 95.09%) 384. (0.00001) RY ( 5) H 21 s( 13.88%)p 6.20( 86.12%) 385. (0.00124) RY ( 1) H 22 s( 99.29%)p 0.01( 0.71%) 0.0035 0.9965 -0.0015 -0.0677 -0.0484 -0.0115 386. (0.00009) RY ( 2) H 22 s( 43.66%)p 1.29( 56.34%) 387. (0.00006) RY ( 3) H 22 s( 38.60%)p 1.59( 61.40%) 388. (0.00003) RY ( 4) H 22 s( 1.82%)p53.84( 98.18%) 389. (0.00002) RY ( 5) H 22 s( 16.68%)p 4.99( 83.32%) 390. (0.00154) RY ( 1) H 23 s( 99.18%)p 0.01( 0.82%) 0.0036 0.9959 0.0006 -0.0593 -0.0533 -0.0429 391. (0.00009) RY ( 2) H 23 s( 62.44%)p 0.60( 37.56%) 392. (0.00008) RY ( 3) H 23 s( 26.96%)p 2.71( 73.04%) 393. (0.00003) RY ( 4) H 23 s( 6.73%)p13.87( 93.27%) 394. (0.00002) RY ( 5) H 23 s( 4.75%)p20.03( 95.25%) 395. (0.00084) RY ( 1) H 24 s( 99.02%)p 0.01( 0.98%) 0.0025 0.9951 0.0029 -0.0427 0.0853 -0.0255 396. (0.00008) RY ( 2) H 24 s( 35.85%)p 1.79( 64.15%) 397. (0.00005) RY ( 3) H 24 s( 19.04%)p 4.25( 80.96%) 398. (0.00003) RY ( 4) H 24 s( 40.13%)p 1.49( 59.87%) 399. (0.00001) RY ( 5) H 24 s( 6.04%)p15.57( 93.96%) 400. (0.00153) RY ( 1) H 25 s( 99.38%)p 0.01( 0.62%) 0.0027 0.9969 0.0015 0.0636 -0.0213 -0.0411 401. (0.00011) RY ( 2) H 25 s( 34.14%)p 1.93( 65.86%) -0.0155 -0.0401 0.5827 0.4732 -0.6488 0.1170 402. (0.00005) RY ( 3) H 25 s( 1.50%)p65.45( 98.50%) 403. (0.00003) RY ( 4) H 25 s( 63.72%)p 0.57( 36.28%) 404. (0.00002) RY ( 5) H 25 s( 1.32%)p74.58( 98.68%) 405. (0.00068) RY ( 1) H 26 s( 97.47%)p 0.03( 2.53%) 0.0025 0.9872 0.0029 0.0197 0.1518 -0.0439 406. (0.00007) RY ( 2) H 26 s( 80.34%)p 0.24( 19.66%) 407. (0.00003) RY ( 3) H 26 s( 6.07%)p15.49( 93.93%) 408. (0.00002) RY ( 4) H 26 s( 0.82%)p99.99( 99.18%) 409. (0.00001) RY ( 5) H 26 s( 15.36%)p 5.51( 84.64%) 410. (0.00082) RY ( 1) H 27 s( 97.92%)p 0.02( 2.08%) 0.0018 0.9895 0.0036 0.0519 0.1129 -0.0734 411. (0.00008) RY ( 2) H 27 s( 86.14%)p 0.16( 13.86%) 412. (0.00005) RY ( 3) H 27 s( 1.38%)p71.67( 98.62%) 413. (0.00002) RY ( 4) H 27 s( 0.04%)p99.99( 99.96%) 414. (0.00001) RY ( 5) H 27 s( 14.58%)p 5.86( 85.42%) 415. (0.00111) RY ( 1) H 28 s( 99.44%)p 0.01( 0.56%) 0.0028 0.9972 0.0011 0.0457 -0.0511 -0.0305 416. (0.00011) RY ( 2) H 28 s( 72.24%)p 0.38( 27.76%) -0.0029 -0.0195 0.8497 -0.0074 -0.4873 0.2000 417. (0.00005) RY ( 3) H 28 s( 21.03%)p 3.75( 78.97%) 418. (0.00002) RY ( 4) H 28 s( 1.40%)p70.33( 98.60%) 419. (0.00001) RY ( 5) H 28 s( 5.94%)p15.84( 94.06%) 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 =============================================================================== 13. LP ( 1) O 15 -- -- 132.6 287.4 -- -- -- -- 14. LP ( 2) O 15 -- -- 120.4 103.8 -- -- -- -- 19. BD ( 1) C 2- C 3 107.1 303.7 106.8 305.8 2.0 73.2 121.0 2.6 20. BD ( 2) C 2- C 3 107.1 303.7 149.8 187.9 87.4 147.9 178.2 87.4 21. BD ( 1) C 2- C 7 59.5 190.6 -- -- -- 120.3 11.9 1.1 22. BD ( 1) C 3- C 4 80.2 251.4 80.8 253.7 2.3 100.3 70.0 1.4 24. BD ( 1) C 4- C 5 59.6 188.5 -- -- -- 120.7 7.3 1.1 25. BD ( 2) C 4- C 5 59.6 188.5 29.3 357.8 88.5 32.0 358.7 88.7 27. BD ( 1) C 5- C 6 71.0 124.0 69.5 126.1 2.5 107.5 301.8 2.6 29. BD ( 1) C 6- C 7 101.4 71.2 99.5 73.0 2.6 76.7 249.4 2.6 30. BD ( 2) C 6- C 7 101.4 71.2 150.4 177.5 87.9 149.2 185.2 88.0 37. BD ( 1) C 16- C 17 56.1 298.6 57.2 296.1 2.3 -- -- -- 38. BD ( 1) C 16- H 24 132.3 26.1 133.4 25.9 1.1 -- -- -- 39. BD ( 1) C 16- H 25 54.4 108.1 55.4 110.0 1.9 -- -- -- 40. BD ( 1) C 17- C 18 59.9 22.4 59.2 20.8 1.5 119.7 203.5 1.1 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 13. LP ( 1) O 15 50. BD*( 1) C 2- C 3 5.32 1.17 0.070 13. LP ( 1) O 15 51. BD*( 2) C 2- C 3 4.05 0.60 0.044 13. LP ( 1) O 15 53. BD*( 1) C 3- C 4 1.04 1.17 0.031 13. LP ( 1) O 15 69. BD*( 1) C 16- H 24 1.68 0.99 0.036 13. LP ( 1) O 15 70. BD*( 1) C 16- H 25 5.00 0.98 0.062 13. LP ( 1) O 15 121. RY ( 1) C 3 1.25 2.07 0.046 13. LP ( 1) O 15 304. RY ( 1) C 16 0.60 1.59 0.028 13. LP ( 1) O 15 306. RY ( 3) C 16 0.88 2.18 0.039 14. LP ( 2) O 15 50. BD*( 1) C 2- C 3 3.07 1.06 0.051 14. LP ( 2) O 15 51. BD*( 2) C 2- C 3 8.50 0.50 0.058 14. LP ( 2) O 15 53. BD*( 1) C 3- C 4 5.99 1.07 0.071 14. LP ( 2) O 15 68. BD*( 1) C 16- C 17 6.85 0.88 0.069 14. LP ( 2) O 15 69. BD*( 1) C 16- H 24 2.29 0.89 0.040 14. LP ( 2) O 15 70. BD*( 1) C 16- H 25 1.72 0.88 0.035 14. LP ( 2) O 15 71. BD*( 1) C 17- C 18 0.67 0.87 0.022 14. LP ( 2) O 15 124. RY ( 4) C 3 1.09 3.01 0.051 14. LP ( 2) O 15 304. RY ( 1) C 16 1.01 1.49 0.035 15. BD ( 1) C 1- C 2 47. BD*( 1) C 1- H 26 0.50 1.08 0.021 15. BD ( 1) C 1- C 2 48. BD*( 1) C 1- H 27 0.53 1.07 0.021 15. BD ( 1) C 1- C 2 50. BD*( 1) C 2- C 3 1.60 1.25 0.040 15. BD ( 1) C 1- C 2 52. BD*( 1) C 2- C 7 1.61 1.26 0.040 15. BD ( 1) C 1- C 2 53. BD*( 1) C 3- C 4 3.04 1.25 0.055 15. BD ( 1) C 1- C 2 54. BD*( 1) C 3- O 15 1.03 1.05 0.029 15. BD ( 1) C 1- C 2 60. BD*( 1) C 6- C 7 2.44 1.26 0.050 15. BD ( 1) C 1- C 2 121. RY ( 1) C 3 1.64 2.16 0.053 15. BD ( 1) C 1- C 2 208. RY ( 1) C 7 1.88 2.09 0.056 16. BD ( 1) C 1- H 26 50. BD*( 1) C 2- C 3 3.41 1.18 0.057 16. BD ( 1) C 1- H 26 51. BD*( 2) C 2- C 3 2.27 0.61 0.033 17. BD ( 1) C 1- H 27 51. BD*( 2) C 2- C 3 6.14 0.61 0.055 17. BD ( 1) C 1- H 27 101. RY ( 3) C 2 1.13 1.35 0.035 18. BD ( 1) C 1- H 28 51. BD*( 2) C 2- C 3 1.19 0.61 0.024 18. BD ( 1) C 1- H 28 52. BD*( 1) C 2- C 7 3.69 1.19 0.059 19. BD ( 1) C 2- C 3 46. BD*( 1) C 1- C 2 1.74 1.15 0.040 19. BD ( 1) C 2- C 3 47. BD*( 1) C 1- H 26 0.66 1.14 0.025 19. BD ( 1) C 2- C 3 52. BD*( 1) C 2- C 7 2.77 1.32 0.054 19. BD ( 1) C 2- C 3 53. BD*( 1) C 3- C 4 3.83 1.31 0.063 19. BD ( 1) C 2- C 3 54. BD*( 1) C 3- O 15 0.52 1.11 0.021 19. BD ( 1) C 2- C 3 57. BD*( 1) C 4- C 11 2.88 1.16 0.052 19. BD ( 1) C 2- C 3 63. BD*( 1) C 7- H 8 2.41 1.18 0.048 19. BD ( 1) C 2- C 3 77. RY ( 1) C 1 0.99 1.49 0.034 19. BD ( 1) C 2- C 3 142. RY ( 1) C 4 1.70 2.17 0.054 19. BD ( 1) C 2- C 3 143. RY ( 2) C 4 0.51 1.95 0.028 19. BD ( 1) C 2- C 3 208. RY ( 1) C 7 1.28 2.15 0.047 19. BD ( 1) C 2- C 3 282. RY ( 1) O 15 0.90 1.52 0.033 20. BD ( 2) C 2- C 3 47. BD*( 1) C 1- H 26 1.57 0.76 0.031 20. BD ( 2) C 2- C 3 48. BD*( 1) C 1- H 27 4.26 0.75 0.051 20. BD ( 2) C 2- C 3 49. BD*( 1) C 1- H 28 0.66 0.77 0.020 20. BD ( 2) C 2- C 3 56. BD*( 2) C 4- C 5 29.85 0.37 0.093 20. BD ( 2) C 2- C 3 61. BD*( 2) C 6- C 7 28.67 0.36 0.091 20. BD ( 2) C 2- C 3 67. BD*( 1) O 15- C 16 1.67 0.66 0.030 20. BD ( 2) C 2- C 3 69. BD*( 1) C 16- H 24 0.72 0.75 0.021 20. BD ( 2) C 2- C 3 78. RY ( 2) C 1 0.87 1.17 0.029 20. BD ( 2) C 2- C 3 144. RY ( 3) C 4 0.75 1.07 0.025 20. BD ( 2) C 2- C 3 210. RY ( 3) C 7 2.07 0.86 0.038 20. BD ( 2) C 2- C 3 283. RY ( 2) O 15 1.40 1.09 0.035 21. BD ( 1) C 2- C 7 46. BD*( 1) C 1- C 2 1.71 1.14 0.039 21. BD ( 1) C 2- C 7 49. BD*( 1) C 1- H 28 0.79 1.14 0.027 21. BD ( 1) C 2- C 7 50. BD*( 1) C 2- C 3 2.76 1.30 0.053 21. BD ( 1) C 2- C 7 54. BD*( 1) C 3- O 15 4.33 1.10 0.061 21. BD ( 1) C 2- C 7 60. BD*( 1) C 6- C 7 2.80 1.31 0.054 21. BD ( 1) C 2- C 7 62. BD*( 1) C 6- H 9 2.26 1.17 0.046 21. BD ( 1) C 2- C 7 63. BD*( 1) C 7- H 8 1.05 1.17 0.031 21. BD ( 1) C 2- C 7 77. RY ( 1) C 1 1.20 1.47 0.038 21. BD ( 1) C 2- C 7 121. RY ( 1) C 3 0.59 2.21 0.032 21. BD ( 1) C 2- C 7 123. RY ( 3) C 3 0.66 1.99 0.032 21. BD ( 1) C 2- C 7 186. RY ( 1) C 6 1.44 2.06 0.049 21. BD ( 1) C 2- C 7 187. RY ( 2) C 6 1.17 2.06 0.044 22. BD ( 1) C 3- C 4 46. BD*( 1) C 1- C 2 2.90 1.15 0.052 22. BD ( 1) C 3- C 4 50. BD*( 1) C 2- C 3 3.79 1.31 0.063 22. BD ( 1) C 3- C 4 54. BD*( 1) C 3- O 15 0.60 1.11 0.023 22. BD ( 1) C 3- C 4 55. BD*( 1) C 4- C 5 2.72 1.32 0.054 22. BD ( 1) C 3- C 4 57. BD*( 1) C 4- C 11 1.73 1.16 0.040 22. BD ( 1) C 3- C 4 59. BD*( 1) C 5- H 10 2.44 1.18 0.048 22. BD ( 1) C 3- C 4 65. BD*( 1) C 11- H 13 0.69 1.15 0.025 22. BD ( 1) C 3- C 4 67. BD*( 1) O 15- C 16 1.19 1.04 0.031 22. BD ( 1) C 3- C 4 99. RY ( 1) C 2 1.49 2.19 0.051 22. BD ( 1) C 3- C 4 100. RY ( 2) C 2 0.58 1.97 0.030 22. BD ( 1) C 3- C 4 164. RY ( 1) C 5 1.38 2.17 0.049 22. BD ( 1) C 3- C 4 245. RY ( 1) C 11 1.02 1.50 0.035 22. BD ( 1) C 3- C 4 282. RY ( 1) O 15 0.85 1.51 0.032 23. BD ( 1) C 3- O 15 50. BD*( 1) C 2- C 3 0.59 1.49 0.026 23. BD ( 1) C 3- O 15 52. BD*( 1) C 2- C 7 1.44 1.51 0.042 23. BD ( 1) C 3- O 15 53. BD*( 1) C 3- C 4 0.64 1.50 0.028 23. BD ( 1) C 3- O 15 55. BD*( 1) C 4- C 5 1.54 1.51 0.043 23. BD ( 1) C 3- O 15 69. BD*( 1) C 16- H 24 0.76 1.32 0.028 23. BD ( 1) C 3- O 15 99. RY ( 1) C 2 0.78 2.37 0.038 23. BD ( 1) C 3- O 15 142. RY ( 1) C 4 0.92 2.35 0.041 23. BD ( 1) C 3- O 15 304. RY ( 1) C 16 0.52 1.92 0.028 23. BD ( 1) C 3- O 15 305. RY ( 2) C 16 1.46 1.82 0.046 24. BD ( 1) C 4- C 5 53. BD*( 1) C 3- C 4 2.69 1.30 0.053 24. BD ( 1) C 4- C 5 54. BD*( 1) C 3- O 15 4.15 1.10 0.060 24. BD ( 1) C 4- C 5 57. BD*( 1) C 4- C 11 1.69 1.15 0.039 24. BD ( 1) C 4- C 5 58. BD*( 1) C 5- C 6 2.80 1.31 0.054 24. BD ( 1) C 4- C 5 59. BD*( 1) C 5- H 10 1.06 1.17 0.031 24. BD ( 1) C 4- C 5 62. BD*( 1) C 6- H 9 2.26 1.17 0.046 24. BD ( 1) C 4- C 5 66. BD*( 1) C 11- H 14 0.70 1.14 0.025 24. BD ( 1) C 4- C 5 121. RY ( 1) C 3 1.00 2.20 0.042 24. BD ( 1) C 4- C 5 186. RY ( 1) C 6 1.43 2.06 0.049 24. BD ( 1) C 4- C 5 187. RY ( 2) C 6 1.15 2.06 0.044 24. BD ( 1) C 4- C 5 245. RY ( 1) C 11 1.06 1.49 0.035 25. BD ( 2) C 4- C 5 51. BD*( 2) C 2- C 3 28.87 0.36 0.091 25. BD ( 2) C 4- C 5 61. BD*( 2) C 6- C 7 29.75 0.36 0.092 25. BD ( 2) C 4- C 5 64. BD*( 1) C 11- H 12 4.31 0.75 0.051 25. BD ( 2) C 4- C 5 65. BD*( 1) C 11- H 13 0.56 0.76 0.018 25. BD ( 2) C 4- C 5 66. BD*( 1) C 11- H 14 1.58 0.77 0.031 25. BD ( 2) C 4- C 5 188. RY ( 3) C 6 1.41 0.80 0.030 25. BD ( 2) C 4- C 5 246. RY ( 2) C 11 0.83 1.11 0.027 26. BD ( 1) C 4- C 11 50. BD*( 1) C 2- C 3 3.10 1.25 0.056 26. BD ( 1) C 4- C 11 53. BD*( 1) C 3- C 4 1.60 1.25 0.040 26. BD ( 1) C 4- C 11 54. BD*( 1) C 3- O 15 1.13 1.04 0.031 26. BD ( 1) C 4- C 11 55. BD*( 1) C 4- C 5 1.61 1.26 0.040 26. BD ( 1) C 4- C 11 58. BD*( 1) C 5- C 6 2.43 1.26 0.049 26. BD ( 1) C 4- C 11 64. BD*( 1) C 11- H 12 0.54 1.07 0.022 26. BD ( 1) C 4- C 11 121. RY ( 1) C 3 2.12 2.15 0.060 26. BD ( 1) C 4- C 11 128. RY ( 8) C 3 0.56 3.64 0.040 26. BD ( 1) C 4- C 11 164. RY ( 1) C 5 1.80 2.10 0.055 27. BD ( 1) C 5- C 6 55. BD*( 1) C 4- C 5 2.80 1.31 0.054 27. BD ( 1) C 5- C 6 57. BD*( 1) C 4- C 11 3.39 1.15 0.056 27. BD ( 1) C 5- C 6 59. BD*( 1) C 5- H 10 1.08 1.17 0.032 27. BD ( 1) C 5- C 6 60. BD*( 1) C 6- C 7 2.43 1.31 0.050 27. BD ( 1) C 5- C 6 62. BD*( 1) C 6- H 9 1.04 1.17 0.031 27. BD ( 1) C 5- C 6 63. BD*( 1) C 7- H 8 2.66 1.17 0.050 27. BD ( 1) C 5- C 6 142. RY ( 1) C 4 1.26 2.16 0.047 27. BD ( 1) C 5- C 6 143. RY ( 2) C 4 1.29 1.94 0.045 27. BD ( 1) C 5- C 6 208. RY ( 1) C 7 1.05 2.14 0.042 27. BD ( 1) C 5- C 6 209. RY ( 2) C 7 1.52 1.85 0.047 28. BD ( 1) C 5- H 10 53. BD*( 1) C 3- C 4 4.16 1.19 0.063 28. BD ( 1) C 5- H 10 55. BD*( 1) C 4- C 5 0.65 1.20 0.025 28. BD ( 1) C 5- H 10 58. BD*( 1) C 5- C 6 0.54 1.20 0.023 28. BD ( 1) C 5- H 10 60. BD*( 1) C 6- C 7 3.51 1.20 0.058 28. BD ( 1) C 5- H 10 62. BD*( 1) C 6- H 9 0.83 1.06 0.026 28. BD ( 1) C 5- H 10 142. RY ( 1) C 4 1.30 2.04 0.046 28. BD ( 1) C 5- H 10 186. RY ( 1) C 6 1.28 1.95 0.045 29. BD ( 1) C 6- C 7 46. BD*( 1) C 1- C 2 3.37 1.14 0.055 29. BD ( 1) C 6- C 7 52. BD*( 1) C 2- C 7 2.82 1.31 0.054 29. BD ( 1) C 6- C 7 58. BD*( 1) C 5- C 6 2.42 1.31 0.050 29. BD ( 1) C 6- C 7 59. BD*( 1) C 5- H 10 2.63 1.17 0.050 29. BD ( 1) C 6- C 7 62. BD*( 1) C 6- H 9 1.04 1.17 0.031 29. BD ( 1) C 6- C 7 63. BD*( 1) C 7- H 8 1.08 1.17 0.032 29. BD ( 1) C 6- C 7 99. RY ( 1) C 2 1.34 2.18 0.048 29. BD ( 1) C 6- C 7 100. RY ( 2) C 2 1.14 1.96 0.042 29. BD ( 1) C 6- C 7 164. RY ( 1) C 5 1.09 2.16 0.043 29. BD ( 1) C 6- C 7 165. RY ( 2) C 5 1.46 1.84 0.046 30. BD ( 2) C 6- C 7 51. BD*( 2) C 2- C 3 29.22 0.36 0.091 30. BD ( 2) C 6- C 7 56. BD*( 2) C 4- C 5 27.99 0.36 0.090 30. BD ( 2) C 6- C 7 101. RY ( 3) C 2 0.67 1.10 0.024 30. BD ( 2) C 6- C 7 166. RY ( 3) C 5 0.82 0.90 0.024 30. BD ( 2) C 6- C 7 167. RY ( 4) C 5 0.77 2.40 0.038 31. BD ( 1) C 6- H 9 52. BD*( 1) C 2- C 7 3.58 1.20 0.059 31. BD ( 1) C 6- H 9 55. BD*( 1) C 4- C 5 3.57 1.20 0.058 31. BD ( 1) C 6- H 9 58. BD*( 1) C 5- C 6 0.51 1.20 0.022 31. BD ( 1) C 6- H 9 59. BD*( 1) C 5- H 10 0.83 1.06 0.026 31. BD ( 1) C 6- H 9 60. BD*( 1) C 6- C 7 0.51 1.20 0.022 31. BD ( 1) C 6- H 9 63. BD*( 1) C 7- H 8 0.84 1.05 0.026 31. BD ( 1) C 6- H 9 164. RY ( 1) C 5 1.22 2.04 0.045 31. BD ( 1) C 6- H 9 208. RY ( 1) C 7 1.22 2.03 0.044 32. BD ( 1) C 7- H 8 50. BD*( 1) C 2- C 3 4.15 1.18 0.063 32. BD ( 1) C 7- H 8 52. BD*( 1) C 2- C 7 0.64 1.20 0.025 32. BD ( 1) C 7- H 8 58. BD*( 1) C 5- C 6 3.50 1.20 0.058 32. BD ( 1) C 7- H 8 60. BD*( 1) C 6- C 7 0.54 1.20 0.023 32. BD ( 1) C 7- H 8 62. BD*( 1) C 6- H 9 0.83 1.06 0.027 32. BD ( 1) C 7- H 8 99. RY ( 1) C 2 1.31 2.06 0.046 32. BD ( 1) C 7- H 8 109. RY (11) C 2 0.56 4.04 0.043 32. BD ( 1) C 7- H 8 186. RY ( 1) C 6 1.28 1.95 0.045 33. BD ( 1) C 11- H 12 55. BD*( 1) C 4- C 5 0.50 1.18 0.022 33. BD ( 1) C 11- H 12 56. BD*( 2) C 4- C 5 6.22 0.61 0.055 33. BD ( 1) C 11- H 12 144. RY ( 3) C 4 1.04 1.31 0.033 34. BD ( 1) C 11- H 13 53. BD*( 1) C 3- C 4 3.78 1.18 0.059 34. BD ( 1) C 11- H 13 56. BD*( 2) C 4- C 5 1.13 0.61 0.023 35. BD ( 1) C 11- H 14 55. BD*( 1) C 4- C 5 3.36 1.18 0.056 35. BD ( 1) C 11- H 14 56. BD*( 2) C 4- C 5 2.15 0.61 0.032 36. BD ( 1) O 15- C 16 51. BD*( 2) C 2- C 3 3.66 0.87 0.050 36. BD ( 1) O 15- C 16 53. BD*( 1) C 3- C 4 0.98 1.44 0.034 36. BD ( 1) O 15- C 16 71. BD*( 1) C 17- C 18 1.19 1.25 0.034 36. BD ( 1) O 15- C 16 123. RY ( 3) C 3 1.75 2.13 0.054 36. BD ( 1) O 15- C 16 326. RY ( 1) C 17 0.58 1.81 0.029 37. BD ( 1) C 16- C 17 71. BD*( 1) C 17- C 18 0.65 1.06 0.023 37. BD ( 1) C 16- C 17 74. BD*( 1) C 18- H 19 1.69 1.09 0.038 37. BD ( 1) C 16- C 17 282. RY ( 1) O 15 1.42 1.46 0.041 37. BD ( 1) C 16- C 17 348. RY ( 1) C 18 1.55 1.41 0.042 38. BD ( 1) C 16- H 24 54. BD*( 1) C 3- O 15 2.92 0.99 0.048 38. BD ( 1) C 16- H 24 72. BD*( 1) C 17- H 22 2.94 1.02 0.049 38. BD ( 1) C 16- H 24 283. RY ( 2) O 15 0.70 1.35 0.027 39. BD ( 1) C 16- H 25 73. BD*( 1) C 17- H 23 2.88 1.02 0.048 39. BD ( 1) C 16- H 25 282. RY ( 1) O 15 0.53 1.40 0.024 39. BD ( 1) C 16- H 25 327. RY ( 2) C 17 0.54 1.46 0.025 40. BD ( 1) C 17- C 18 67. BD*( 1) O 15- C 16 3.54 0.97 0.052 40. BD ( 1) C 17- C 18 304. RY ( 1) C 16 0.61 1.67 0.028 41. BD ( 1) C 17- H 22 67. BD*( 1) O 15- C 16 0.76 0.90 0.023 41. BD ( 1) C 17- H 22 69. BD*( 1) C 16- H 24 2.97 0.99 0.048 41. BD ( 1) C 17- H 22 75. BD*( 1) C 18- H 20 3.15 0.99 0.050 41. BD ( 1) C 17- H 22 305. RY ( 2) C 16 0.51 1.49 0.025 42. BD ( 1) C 17- H 23 67. BD*( 1) O 15- C 16 0.75 0.90 0.023 42. BD ( 1) C 17- H 23 70. BD*( 1) C 16- H 25 3.09 0.98 0.049 42. BD ( 1) C 17- H 23 76. BD*( 1) C 18- H 21 3.14 1.00 0.050 43. BD ( 1) C 18- H 19 68. BD*( 1) C 16- C 17 2.83 0.99 0.047 44. BD ( 1) C 18- H 20 72. BD*( 1) C 17- H 22 3.07 1.00 0.050 44. BD ( 1) C 18- H 20 327. RY ( 2) C 17 0.52 1.44 0.024 45. BD ( 1) C 18- H 21 73. BD*( 1) C 17- H 23 3.12 1.00 0.050 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C11H16O) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.53023 2. CR ( 1) C 2 1.99999 -10.54501 3. CR ( 1) C 3 1.99999 -10.58725 4. CR ( 1) C 4 1.99999 -10.54364 5. CR ( 1) C 5 1.99999 -10.53318 6. CR ( 1) C 6 1.99999 -10.53346 7. CR ( 1) C 7 1.99999 -10.53367 8. CR ( 1) C 11 1.99999 -10.52602 9. CR ( 1) O 15 2.00000 -19.63370 10. CR ( 1) C 16 1.99999 -10.58611 11. CR ( 1) C 17 1.99999 -10.53336 12. CR ( 1) C 18 1.99999 -10.52928 13. LP ( 1) O 15 1.95144 -0.52502 50(v),70(v),51(v),69(v) 121(v),53(v),306(v),304(v) 14. LP ( 2) O 15 1.92412 -0.42282 51(v),68(v),53(v),50(v) 69(v),70(v),124(v),304(v) 71(r) 15. BD ( 1) C 1- C 2 1.98055 -0.60868 53(v),60(v),208(v),121(v) 52(g),50(g),54(v),48(g) 47(g) 16. BD ( 1) C 1- H 26 1.98570 -0.53497 50(v),51(v) 17. BD ( 1) C 1- H 27 1.97821 -0.53495 51(v),101(v) 18. BD ( 1) C 1- H 28 1.98752 -0.53397 52(v),51(v) 19. BD ( 1) C 2- C 3 1.97202 -0.66897 53(g),57(v),52(g),63(v) 46(g),142(v),208(v),77(v) 282(v),47(v),54(g),143(v) 20. BD ( 2) C 2- C 3 1.64596 -0.28782 56(v),61(v),48(v),210(v) 67(v),47(v),283(v),78(v) 144(v),69(r),49(v) 21. BD ( 1) C 2- C 7 1.97145 -0.65773 54(v),60(g),50(g),62(v) 46(g),186(v),77(v),187(v) 63(g),49(v),123(v),121(v) 22. BD ( 1) C 3- C 4 1.97098 -0.66799 50(g),46(v),55(g),59(v) 57(g),99(v),164(v),67(v) 245(v),282(v),65(v),54(g) 100(v) 23. BD ( 1) C 3- O 15 1.98922 -0.85237 55(v),305(v),52(v),142(v) 99(v),69(v),53(g),50(g) 304(v) 24. BD ( 1) C 4- C 5 1.97174 -0.65734 54(v),58(g),53(g),62(v) 57(g),186(v),187(v),245(v) 59(g),121(v),66(v) 25. BD ( 2) C 4- C 5 1.66249 -0.28252 61(v),51(v),64(v),66(v) 188(v),246(v),65(v) 26. BD ( 1) C 4- C 11 1.98028 -0.60579 50(v),58(v),121(v),164(v) 55(g),53(g),54(v),128(v) 64(g) 27. BD ( 1) C 5- C 6 1.97697 -0.65889 57(v),55(g),63(v),60(g) 209(v),143(v),142(v),59(g) 208(v),62(g) 28. BD ( 1) C 5- H 10 1.98108 -0.54304 53(v),60(v),142(v),186(v) 62(v),55(g),58(g) 29. BD ( 1) C 6- C 7 1.97703 -0.65953 46(v),52(g),59(v),58(g) 165(v),99(v),100(v),164(v) 63(g),62(g) 30. BD ( 2) C 6- C 7 1.67992 -0.28518 51(v),56(v),166(v),167(v) 101(v) 31. BD ( 1) C 6- H 9 1.98165 -0.54447 52(v),55(v),164(v),208(v) 63(v),59(v),60(g),58(g) 32. BD ( 1) C 7- H 8 1.98105 -0.54364 50(v),58(v),99(v),186(v) 62(v),52(g),109(v),60(g) 33. BD ( 1) C 11- H 12 1.97736 -0.53001 56(v),144(v),55(v) 34. BD ( 1) C 11- H 13 1.98743 -0.53200 53(v),56(v) 35. BD ( 1) C 11- H 14 1.98610 -0.52876 55(v),56(v) 36. BD ( 1) O 15- C 16 1.98096 -0.79715 51(v),123(v),71(v),53(v) 326(v) 37. BD ( 1) C 16- C 17 1.98725 -0.61228 74(v),348(v),282(v),71(g) 38. BD ( 1) C 16- H 24 1.98375 -0.54956 72(v),54(v),283(v) 39. BD ( 1) C 16- H 25 1.98715 -0.55403 73(v),327(v),282(v) 40. BD ( 1) C 17- C 18 1.98595 -0.59868 67(v),304(v) 41. BD ( 1) C 17- H 22 1.97778 -0.52826 75(v),69(v),67(v),305(v) 42. BD ( 1) C 17- H 23 1.97904 -0.52797 76(v),70(v),67(v) 43. BD ( 1) C 18- H 19 1.98953 -0.53610 68(v) 44. BD ( 1) C 18- H 20 1.98996 -0.53659 72(v),327(v) 45. BD ( 1) C 18- H 21 1.98978 -0.53641 73(v) ------ non-Lewis ---------------------------------- 46. BD*( 1) C 1- C 2 0.01528 0.48529 47. BD*( 1) C 1- H 26 0.00687 0.47571 48. BD*( 1) C 1- H 27 0.01003 0.46339 49. BD*( 1) C 1- H 28 0.00668 0.47891 50. BD*( 1) C 2- C 3 0.03674 0.64100 51. BD*( 2) C 2- C 3 0.37392 0.07431 52. BD*( 1) C 2- C 7 0.02098 0.65374 53. BD*( 1) C 3- C 4 0.03562 0.64302 54. BD*( 1) C 3- O 15 0.02821 0.43793 55. BD*( 1) C 4- C 5 0.02096 0.65495 56. BD*( 2) C 4- C 5 0.35600 0.07719 57. BD*( 1) C 4- C 11 0.01519 0.48923 58. BD*( 1) C 5- C 6 0.01488 0.65302 59. BD*( 1) C 5- H 10 0.01468 0.51063 60. BD*( 1) C 6- C 7 0.01483 0.65383 61. BD*( 2) C 6- C 7 0.34631 0.07255 62. BD*( 1) C 6- H 9 0.01364 0.51439 63. BD*( 1) C 7- H 8 0.01473 0.50912 64. BD*( 1) C 11- H 12 0.01029 0.46800 65. BD*( 1) C 11- H 13 0.00605 0.47714 66. BD*( 1) C 11- H 14 0.00659 0.48434 67. BD*( 1) O 15- C 16 0.02055 0.36971 68. BD*( 1) C 16- C 17 0.02266 0.45354 69. BD*( 1) C 16- H 24 0.01824 0.46381 70. BD*( 1) C 16- H 25 0.02504 0.45298 71. BD*( 1) C 17- C 18 0.00597 0.44958 72. BD*( 1) C 17- H 22 0.01616 0.46658 73. BD*( 1) C 17- H 23 0.01610 0.46631 74. BD*( 1) C 18- H 19 0.00529 0.47494 75. BD*( 1) C 18- H 20 0.00849 0.46654 76. BD*( 1) C 18- H 21 0.00837 0.46726 77. RY ( 1) C 1 0.00304 0.81709 78. RY ( 2) C 1 0.00107 0.88698 79. RY ( 3) C 1 0.00050 0.73301 80. RY ( 4) C 1 0.00026 2.21964 81. RY ( 5) C 1 0.00016 2.21460 82. RY ( 6) C 1 0.00010 1.32918 83. RY ( 7) C 1 0.00005 1.13513 84. RY ( 8) C 1 0.00004 1.73944 85. RY ( 9) C 1 0.00004 1.64477 86. RY (10) C 1 0.00002 1.13239 87. RY (11) C 1 0.00002 2.57092 88. RY (12) C 1 0.00001 2.68377 89. RY (13) C 1 0.00001 3.07912 90. RY (14) C 1 0.00000 4.23155 91. RY (15) C 1 0.00000 1.61655 92. RY (16) C 1 0.00000 3.49296 93. RY (17) C 1 0.00000 3.55982 94. RY (18) C 1 0.00000 4.87426 95. RY (19) C 1 0.00000 3.04907 96. RY (20) C 1 0.00000 10.91992 97. RY (21) C 1 0.00000 4.91396 98. RY (22) C 1 0.00000 3.77919 99. RY ( 1) C 2 0.00505 1.51879 100. RY ( 2) C 2 0.00271 1.29807 101. RY ( 3) C 2 0.00163 0.81844 102. RY ( 4) C 2 0.00072 1.91816 103. RY ( 5) C 2 0.00061 1.97091 104. RY ( 6) C 2 0.00037 2.84490 105. RY ( 7) C 2 0.00025 2.31367 106. RY ( 8) C 2 0.00017 3.72170 107. RY ( 9) C 2 0.00014 2.35526 108. RY (10) C 2 0.00010 2.55509 109. RY (11) C 2 0.00009 3.49578 110. RY (12) C 2 0.00006 1.87107 111. RY (13) C 2 0.00004 2.54925 112. RY (14) C 2 0.00002 2.18796 113. RY (15) C 2 0.00002 2.26477 114. RY (16) C 2 0.00001 6.19129 115. RY (17) C 2 0.00001 3.87917 116. RY (18) C 2 0.00001 6.49278 117. RY (19) C 2 0.00001 2.66406 118. RY (20) C 2 0.00000 4.00299 119. RY (21) C 2 0.00000 4.47813 120. RY (22) C 2 0.00000 4.49896 121. RY ( 1) C 3 0.00606 1.54755 122. RY ( 2) C 3 0.00295 1.01599 123. RY ( 3) C 3 0.00263 1.33203 124. RY ( 4) C 3 0.00141 2.58866 125. RY ( 5) C 3 0.00115 1.90251 126. RY ( 6) C 3 0.00060 2.00440 127. RY ( 7) C 3 0.00056 1.96617 128. RY ( 8) C 3 0.00041 3.03025 129. RY ( 9) C 3 0.00039 2.78357 130. RY (10) C 3 0.00034 2.45119 131. RY (11) C 3 0.00017 1.31400 132. RY (12) C 3 0.00007 2.97295 133. RY (13) C 3 0.00006 2.19731 134. RY (14) C 3 0.00005 1.98077 135. RY (15) C 3 0.00004 3.14172 136. RY (16) C 3 0.00002 4.02550 137. RY (17) C 3 0.00002 1.79080 138. RY (18) C 3 0.00001 3.55672 139. RY (19) C 3 0.00000 3.82872 140. RY (20) C 3 0.00000 3.47558 141. RY (21) C 3 0.00000 16.12960 142. RY ( 1) C 4 0.00520 1.49979 143. RY ( 2) C 4 0.00276 1.27737 144. RY ( 3) C 4 0.00164 0.78182 145. RY ( 4) C 4 0.00077 1.90549 146. RY ( 5) C 4 0.00059 1.92151 147. RY ( 6) C 4 0.00035 3.53892 148. RY ( 7) C 4 0.00029 1.84106 149. RY ( 8) C 4 0.00020 3.48466 150. RY ( 9) C 4 0.00014 1.83544 151. RY (10) C 4 0.00010 3.30816 152. RY (11) C 4 0.00010 2.45944 153. RY (12) C 4 0.00006 2.36583 154. RY (13) C 4 0.00005 2.86983 155. RY (14) C 4 0.00003 2.39397 156. RY (15) C 4 0.00002 2.50746 157. RY (16) C 4 0.00001 5.99641 158. RY (17) C 4 0.00001 2.31506 159. RY (18) C 4 0.00001 3.11558 160. RY (19) C 4 0.00000 4.65609 161. RY (20) C 4 0.00000 7.76221 162. RY (21) C 4 0.00000 4.38024 163. RY (22) C 4 0.00000 4.69521 164. RY ( 1) C 5 0.00540 1.49716 165. RY ( 2) C 5 0.00179 1.18129 166. RY ( 3) C 5 0.00102 0.61645 167. RY ( 4) C 5 0.00050 2.11320 168. RY ( 5) C 5 0.00039 2.40055 169. RY ( 6) C 5 0.00025 2.37051 170. RY ( 7) C 5 0.00017 2.86621 171. RY ( 8) C 5 0.00013 1.85265 172. RY ( 9) C 5 0.00006 1.50025 173. RY (10) C 5 0.00005 1.18582 174. RY (11) C 5 0.00002 1.49372 175. RY (12) C 5 0.00002 2.42697 176. RY (13) C 5 0.00001 9.03650 177. RY (14) C 5 0.00001 2.82174 178. RY (15) C 5 0.00000 5.26849 179. RY (16) C 5 0.00000 4.62773 180. RY (17) C 5 0.00000 2.61100 181. RY (18) C 5 0.00000 2.03923 182. RY (19) C 5 0.00000 3.25160 183. RY (20) C 5 0.00000 5.31813 184. RY (21) C 5 0.00000 3.28630 185. RY (22) C 5 0.00000 4.21318 186. RY ( 1) C 6 0.00552 1.40447 187. RY ( 2) C 6 0.00188 1.40097 188. RY ( 3) C 6 0.00095 0.51593 189. RY ( 4) C 6 0.00048 2.41290 190. RY ( 5) C 6 0.00036 3.07339 191. RY ( 6) C 6 0.00020 3.26759 192. RY ( 7) C 6 0.00009 2.24765 193. RY ( 8) C 6 0.00003 1.75819 194. RY ( 9) C 6 0.00002 1.20573 195. RY (10) C 6 0.00001 1.36842 196. RY (11) C 6 0.00001 3.06091 197. RY (12) C 6 0.00001 2.24796 198. RY (13) C 6 0.00001 1.58626 199. RY (14) C 6 0.00001 5.49385 200. RY (15) C 6 0.00000 2.32953 201. RY (16) C 6 0.00000 5.34460 202. RY (17) C 6 0.00000 3.38439 203. RY (18) C 6 0.00000 8.23392 204. RY (19) C 6 0.00000 2.49460 205. RY (20) C 6 0.00000 3.34101 206. RY (21) C 6 0.00000 4.71243 207. RY (22) C 6 0.00000 3.44649 208. RY ( 1) C 7 0.00549 1.48231 209. RY ( 2) C 7 0.00183 1.19265 210. RY ( 3) C 7 0.00099 0.57700 211. RY ( 4) C 7 0.00051 2.25192 212. RY ( 5) C 7 0.00039 2.46705 213. RY ( 6) C 7 0.00024 2.62809 214. RY ( 7) C 7 0.00017 2.66074 215. RY ( 8) C 7 0.00011 1.71380 216. RY ( 9) C 7 0.00006 1.47580 217. RY (10) C 7 0.00004 1.33800 218. RY (11) C 7 0.00003 1.38276 219. RY (12) C 7 0.00001 6.62559 220. RY (13) C 7 0.00001 2.20667 221. RY (14) C 7 0.00000 7.25731 222. RY (15) C 7 0.00000 2.65025 223. RY (16) C 7 0.00000 5.60972 224. RY (17) C 7 0.00000 2.87199 225. RY (18) C 7 0.00000 1.01053 226. RY (19) C 7 0.00000 3.37125 227. RY (20) C 7 0.00000 6.75840 228. RY (21) C 7 0.00000 3.14713 229. RY (22) C 7 0.00000 3.35606 230. RY ( 1) H 8 0.00088 0.88514 231. RY ( 2) H 8 0.00024 2.69050 232. RY ( 3) H 8 0.00009 1.86444 233. RY ( 4) H 8 0.00004 2.26584 234. RY ( 5) H 8 0.00002 2.27830 235. RY ( 1) H 9 0.00116 0.86957 236. RY ( 2) H 9 0.00018 2.58724 237. RY ( 3) H 9 0.00009 1.85707 238. RY ( 4) H 9 0.00003 2.24431 239. RY ( 5) H 9 0.00002 2.33393 240. RY ( 1) H 10 0.00085 0.89600 241. RY ( 2) H 10 0.00024 2.69141 242. RY ( 3) H 10 0.00009 1.86400 243. RY ( 4) H 10 0.00004 2.26643 244. RY ( 5) H 10 0.00002 2.27717 245. RY ( 1) C 11 0.00360 0.83135 246. RY ( 2) C 11 0.00103 0.83106 247. RY ( 3) C 11 0.00054 0.81955 248. RY ( 4) C 11 0.00025 2.30401 249. RY ( 5) C 11 0.00014 2.06717 250. RY ( 6) C 11 0.00009 1.52436 251. RY ( 7) C 11 0.00008 1.40468 252. RY ( 8) C 11 0.00005 1.42176 253. RY ( 9) C 11 0.00004 1.12151 254. RY (10) C 11 0.00003 1.40919 255. RY (11) C 11 0.00003 1.22119 256. RY (12) C 11 0.00001 2.27802 257. RY (13) C 11 0.00001 2.30915 258. RY (14) C 11 0.00000 2.82753 259. RY (15) C 11 0.00000 3.11266 260. RY (16) C 11 0.00000 3.43757 261. RY (17) C 11 0.00000 9.13348 262. RY (18) C 11 0.00000 4.12708 263. RY (19) C 11 0.00000 6.87073 264. RY (20) C 11 0.00000 5.75914 265. RY (21) C 11 0.00000 4.41833 266. RY (22) C 11 0.00000 3.90856 267. RY ( 1) H 12 0.00091 0.60695 268. RY ( 2) H 12 0.00007 2.20010 269. RY ( 3) H 12 0.00004 2.10680 270. RY ( 4) H 12 0.00002 2.51910 271. RY ( 5) H 12 0.00002 2.15452 272. RY ( 1) H 13 0.00065 0.65904 273. RY ( 2) H 13 0.00007 2.33604 274. RY ( 3) H 13 0.00003 2.21472 275. RY ( 4) H 13 0.00002 2.17210 276. RY ( 5) H 13 0.00001 2.14796 277. RY ( 1) H 14 0.00111 0.82918 278. RY ( 2) H 14 0.00011 2.15356 279. RY ( 3) H 14 0.00005 2.09766 280. RY ( 4) H 14 0.00002 2.45887 281. RY ( 5) H 14 0.00001 2.09005 282. RY ( 1) O 15 0.00613 0.84631 283. RY ( 2) O 15 0.00372 0.79865 284. RY ( 3) O 15 0.00079 1.38822 285. RY ( 4) O 15 0.00055 1.00856 286. RY ( 5) O 15 0.00042 2.36386 287. RY ( 6) O 15 0.00013 1.97974 288. RY ( 7) O 15 0.00008 2.38581 289. RY ( 8) O 15 0.00006 3.14687 290. RY ( 9) O 15 0.00005 3.74537 291. RY (10) O 15 0.00003 2.43519 292. RY (11) O 15 0.00003 2.57059 293. RY (12) O 15 0.00001 2.89698 294. RY (13) O 15 0.00001 2.48376 295. RY (14) O 15 0.00001 2.03116 296. RY (15) O 15 0.00000 5.61391 297. RY (16) O 15 0.00000 5.83719 298. RY (17) O 15 0.00000 45.72270 299. RY (18) O 15 0.00000 6.27677 300. RY (19) O 15 0.00000 6.49564 301. RY (20) O 15 0.00000 6.01163 302. RY (21) O 15 0.00000 5.53494 303. RY (22) O 15 0.00000 9.51582 304. RY ( 1) C 16 0.00351 1.06682 305. RY ( 2) C 16 0.00256 0.96416 306. RY ( 3) C 16 0.00160 1.65807 307. RY ( 4) C 16 0.00107 1.57247 308. RY ( 5) C 16 0.00050 1.59743 309. RY ( 6) C 16 0.00035 3.74311 310. RY ( 7) C 16 0.00026 1.82881 311. RY ( 8) C 16 0.00015 1.62193 312. RY ( 9) C 16 0.00013 2.11720 313. RY (10) C 16 0.00008 2.36247 314. RY (11) C 16 0.00005 2.56998 315. RY (12) C 16 0.00004 2.57629 316. RY (13) C 16 0.00003 2.60444 317. RY (14) C 16 0.00001 2.05451 318. RY (15) C 16 0.00001 3.15377 319. RY (16) C 16 0.00000 3.56743 320. RY (17) C 16 0.00000 9.10467 321. RY (18) C 16 0.00000 4.77421 322. RY (19) C 16 0.00000 3.56236 323. RY (20) C 16 0.00000 2.96762 324. RY (21) C 16 0.00000 3.46642 325. RY (22) C 16 0.00000 4.84792 326. RY ( 1) C 17 0.00228 1.01632 327. RY ( 2) C 17 0.00184 0.90155 328. RY ( 3) C 17 0.00091 1.32265 329. RY ( 4) C 17 0.00039 1.32239 330. RY ( 5) C 17 0.00037 2.26076 331. RY ( 6) C 17 0.00024 1.84720 332. RY ( 7) C 17 0.00020 2.70471 333. RY ( 8) C 17 0.00009 2.27140 334. RY ( 9) C 17 0.00007 2.88287 335. RY (10) C 17 0.00004 1.88461 336. RY (11) C 17 0.00003 1.80930 337. RY (12) C 17 0.00002 2.15526 338. RY (13) C 17 0.00001 2.14937 339. RY (14) C 17 0.00001 2.01089 340. RY (15) C 17 0.00001 1.17626 341. RY (16) C 17 0.00000 2.38156 342. RY (17) C 17 0.00000 5.22268 343. RY (18) C 17 0.00000 3.33567 344. RY (19) C 17 0.00000 3.24260 345. RY (20) C 17 0.00000 15.59424 346. RY (21) C 17 0.00000 2.66764 347. RY (22) C 17 0.00000 3.74201 348. RY ( 1) C 18 0.00239 0.79622 349. RY ( 2) C 18 0.00088 0.96055 350. RY ( 3) C 18 0.00016 2.64636 351. RY ( 4) C 18 0.00009 1.19987 352. RY ( 5) C 18 0.00006 0.94328 353. RY ( 6) C 18 0.00004 1.78097 354. RY ( 7) C 18 0.00003 1.55379 355. RY ( 8) C 18 0.00001 1.20061 356. RY ( 9) C 18 0.00000 1.60222 357. RY (10) C 18 0.00000 3.47633 358. RY (11) C 18 0.00000 3.92898 359. RY (12) C 18 0.00000 2.47794 360. RY (13) C 18 0.00000 1.31196 361. RY (14) C 18 0.00000 2.51682 362. RY (15) C 18 0.00000 3.19220 363. RY (16) C 18 0.00000 1.64330 364. RY (17) C 18 0.00000 11.03730 365. RY (18) C 18 0.00000 3.66016 366. RY (19) C 18 0.00000 3.46491 367. RY (20) C 18 0.00000 2.94616 368. RY (21) C 18 0.00000 6.49692 369. RY (22) C 18 0.00000 4.36169 370. RY ( 1) H 19 0.00057 0.53226 371. RY ( 2) H 19 0.00005 2.28363 372. RY ( 3) H 19 0.00002 1.93029 373. RY ( 4) H 19 0.00001 2.36930 374. RY ( 5) H 19 0.00001 2.18310 375. RY ( 1) H 20 0.00091 0.59746 376. RY ( 2) H 20 0.00007 2.43788 377. RY ( 3) H 20 0.00004 2.06419 378. RY ( 4) H 20 0.00002 2.17806 379. RY ( 5) H 20 0.00001 2.04489 380. RY ( 1) H 21 0.00088 0.60303 381. RY ( 2) H 21 0.00007 2.37941 382. RY ( 3) H 21 0.00004 2.06864 383. RY ( 4) H 21 0.00002 2.25700 384. RY ( 5) H 21 0.00001 2.01615 385. RY ( 1) H 22 0.00124 0.68816 386. RY ( 2) H 22 0.00009 2.24455 387. RY ( 3) H 22 0.00006 2.27044 388. RY ( 4) H 22 0.00003 2.49716 389. RY ( 5) H 22 0.00002 2.11283 390. RY ( 1) H 23 0.00154 0.61507 391. RY ( 2) H 23 0.00009 2.34774 392. RY ( 3) H 23 0.00008 2.21915 393. RY ( 4) H 23 0.00003 2.41845 394. RY ( 5) H 23 0.00002 2.07866 395. RY ( 1) H 24 0.00084 0.71000 396. RY ( 2) H 24 0.00008 2.14400 397. RY ( 3) H 24 0.00005 2.46848 398. RY ( 4) H 24 0.00003 2.21045 399. RY ( 5) H 24 0.00001 2.20864 400. RY ( 1) H 25 0.00153 0.70518 401. RY ( 2) H 25 0.00011 2.17555 402. RY ( 3) H 25 0.00005 2.18441 403. RY ( 4) H 25 0.00003 2.51995 404. RY ( 5) H 25 0.00002 2.28370 405. RY ( 1) H 26 0.00068 0.66329 406. RY ( 2) H 26 0.00007 2.31547 407. RY ( 3) H 26 0.00003 2.07873 408. RY ( 4) H 26 0.00002 2.30980 409. RY ( 5) H 26 0.00001 2.15300 410. RY ( 1) H 27 0.00082 0.63698 411. RY ( 2) H 27 0.00008 2.22976 412. RY ( 3) H 27 0.00005 2.08700 413. RY ( 4) H 27 0.00002 2.38053 414. RY ( 5) H 27 0.00001 2.26434 415. RY ( 1) H 28 0.00111 0.84571 416. RY ( 2) H 28 0.00011 2.18182 417. RY ( 3) H 28 0.00005 2.09772 418. RY ( 4) H 28 0.00002 2.34754 419. RY ( 5) H 28 0.00001 2.10250 ------------------------------- Total Lewis 88.35135 ( 98.1682%) Valence non-Lewis 1.51533 ( 1.6837%) Rydberg non-Lewis 0.13332 ( 0.1481%) ------------------------------- Total unit 1 90.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 15 2 END BOND S 1 2 S 1 26 S 1 27 S 1 28 D 2 3 S 2 7 S 3 4 S 3 15 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 11 12 S 11 13 S 11 14 S 15 16 S 16 17 S 16 24 S 16 25 S 17 18 S 17 22 S 17 23 S 18 19 S 18 20 S 18 21 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 7793250 words of 99457556 available 66 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 24 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.45 above minimum (rhomin=1.64864) Initial loops searched 66 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Reference 1: rho*=1.65506, f(w)=0.96592 converged after 84 iterations Reference 2: rho*=1.64864, f(w)=0.96745 converged after 89 iterations Multi-ref( 2): D(W)=0.02755, F(W)=0.28591 converged after 214 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.49991 1.65506 0.04272 0.96592 0.97397 0.97397 2 0.50009 1.64864 0.04247 0.96745 0.97613 0.97613 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 3. C 0 2 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 4. C 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 0 0 5. C 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 0 0 6. C 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 0 7. C 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 11. C 0 0 0 1 0 0 0 0 0 0 0 1 1 1 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 15. O 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2 1 0 16. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 17. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 18. C 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 0 20. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 23. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 24. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 25. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 26. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 24 25 26 27 28 ---- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 0 0 0 0 0 0 0 1 1 1 2. C 0 0 0 0 0 0 0 0 0 0 0 3. C 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 0 0 0 0 0 0 0 0 6. C 0 0 0 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 0 0 0 11. C 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 0 15. O 0 0 0 0 0 0 0 0 0 0 0 16. C 0 0 0 0 0 0 1 1 0 0 0 17. C 1 0 0 0 1 1 0 0 0 0 0 18. C 0 1 1 1 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 21. H 1 0 0 0 0 0 0 0 0 0 0 22. H 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 0 0 0 25. H 0 0 0 0 0 0 0 0 0 0 0 26. H 0 0 0 0 0 0 0 0 0 0 0 27. H 0 0 0 0 0 0 0 0 0 0 0 28. H 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 29.94 2* 29.74 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7) 3 2.30 ( C 2- C 3), C 2- C 7, ( C 6- C 7), C 6 4 2.09 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5 5 2.07 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 6 (4) 1.50 ( C 2- C 3), C 3- O 15, C 2, ( O 15) 7 (4) 1.41 ( C 2- C 3), C 2- C 7, C 3- O 15, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4, ( O 15) 8 1.24 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 9 1.18 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 2 10 0.91 ( C 2- C 3), C 2- C 7, ( C 6- C 7), C 3 11 0.51 ( C 4- C 5), C 4- C 11, ( C 11- H 12), C 5 12 0.51 ( C 2- C 3), C 2- C 7, ( C 4- C 5), C 4- C 11, C 5- C 6, ( C 6- C 7), ( C 11- H 12), C 3 13 (2) 0.50 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), O 15- C 16, ( C 16- H 25), ( O 15), H 25 14 0.49 C 1- C 2, ( C 1- H 27), ( C 2- C 3), C 3 15 (2) 0.49 O 15- C 16, ( C 16- H 25), ( O 15), H 25 16 0.48 C 1- C 2, ( C 1- H 27), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 17 0.42 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), O 15- C 16, ( C 16- C 17), ( O 15), C 17 18 0.41 O 15- C 16, ( C 16- C 17), ( O 15), C 17 19 (2) 0.35 ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- O 15, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 2, ( O 15) 20 0.33 ( C 2- C 3), C 2- C 7, ( C 4- C 5), C 4- C 11, C 5- C 6, ( C 6- C 7), ( C 11- H 12), H 12 21 0.32 C 1- C 2, ( C 1- H 27), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), H 27 22 0.32 ( C 4- C 5), C 4- C 11, ( C 11- H 12), H 12 23 (2) 0.31 ( C 3- C 4), C 3- O 15, C 4, ( O 15) 24 (2) 0.31 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), O 15- C 16, ( C 16- H 24), ( O 15), H 24 25 0.31 C 1- C 2, ( C 1- H 27), ( C 2- C 3), H 27 26 0.30 C 1- C 2, ( C 1- H 26), ( C 2- C 3), C 3 27 0.30 ( O 15- C 16), C 16- C 17, ( C 17- C 18), O 15 28 (2) 0.29 O 15- C 16, ( C 16- H 24), ( O 15), H 24 29 0.29 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( O 15- C 16), C 16- C 17, ( C 17- C 18), O 15 30 0.29 ( C 4- C 5), C 4- C 11, ( C 11- H 14), C 5 31 0.29 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 17- C 18, ( C 17- H 22), ( C 18- H 20), H 20 32 0.28 ( C 2- C 3), C 2- C 7, C 3- O 15, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( O 15- C 16), C 16 33 0.27 C 17- C 18, ( C 17- H 22), ( C 18- H 20), H 20 34 0.27 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 17- C 18, ( C 17- H 23), ( C 18- H 21), H 21 35 0.27 C 16- C 17, ( C 16- H 25), ( C 17- H 23), H 23 36 0.27 C 17- C 18, ( C 17- H 23), ( C 18- H 21), H 21 37 0.26 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 16- C 17, ( C 16- H 25), ( C 17- H 23), H 23 38 0.25 ( C 2- C 3), C 2- C 7, ( C 4- C 5), C 4- C 11, C 5- C 6, ( C 6- C 7), ( C 11- H 13), C 3 39 0.24 C 1- C 2, ( C 1- H 28), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 40 0.24 C 16- C 17, ( C 16- H 24), ( C 17- H 22), H 22 41 0.23 ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 7- H 8), C 3 42 0.23 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 16- C 17, ( C 16- H 24), ( C 17- H 22), H 22 43 0.23 ( C 2- C 3), C 2- C 7, ( C 4- C 5), C 4- C 11, C 5- C 6, ( C 6- C 7), ( C 11- H 14), H 14 44 0.23 ( C 2- C 3), C 2- C 7, ( C 7- H 8), C 3 45 0.23 ( C 2- C 3), C 2- C 7, C 5- C 6, ( C 5- H 10), ( C 6- C 7), C 3 46 0.23 ( C 3- C 4), C 4- C 5, ( C 5- H 10), C 3 47 0.22 C 1- C 2, ( C 1- H 26), ( C 2- C 3), H 26 48 0.22 ( C 16- C 17), C 17- C 18, ( C 18- H 19), H 19 49 0.22 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 16- C 17), C 17- C 18, ( C 18- H 19), H 19 50 0.22 ( C 4- C 5), C 4- C 11, ( C 11- H 14), H 14 51 0.22 C 16- C 17, ( C 16- H 24), ( C 17- H 22), H 24 52 0.22 C 1- C 2, ( C 1- H 26), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 53 0.21 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 17- C 18, ( C 17- H 22), ( C 18- H 20), H 22 54 0.21 ( C 2- C 3), C 2- C 7, ( C 4- C 5), C 4- C 11, C 5- C 6, ( C 6- C 7), ( C 11- H 14), C 3 55 0.21 ( O 15- C 16), C 16- C 17, ( C 17- C 18), C 18 56 0.21 ( C 16- C 17), C 17- C 18, ( C 18- H 19), C 16 57 0.21 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( O 15- C 16), C 16- C 17, ( C 17- C 18), C 18 58 0.21 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 16- C 17), C 17- C 18, ( C 18- H 19), C 16 59 0.21 C 17- C 18, ( C 17- H 22), ( C 18- H 20), H 22 60 0.20 ( C 2- C 3), C 3- O 15, ( O 15- C 16), C 2 61 0.20 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 16- C 17, ( C 16- H 24), ( C 17- H 22), H 24 62 0.20 ( C 2- C 3), C 2- C 7, C 3- O 15, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( O 15- C 16), C 4 63 0.20 C 16- C 17, ( C 16- H 25), ( C 17- H 23), H 25 64 0.20 ( C 4- C 5), C 5- C 6, ( C 6- H 9), C 4 65 0.20 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 9), C 4 66 0.20 C 17- C 18, ( C 17- H 23), ( C 18- H 21), H 23 67 0.20 ( C 2- C 7), C 6- C 7, ( C 6- H 9), C 2 68 0.20 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 9), C 2 69 0.20 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 17- C 18, ( C 17- H 23), ( C 18- H 21), H 23 70 0.19 C 1- C 2, ( C 1- H 28), ( C 2- C 3), C 3 71 0.19 C 5- C 6, ( C 5- H 10), ( C 6- C 7), C 7 72 0.19 ( C 4- C 5), C 4- C 11, ( C 11- H 13), C 5 73 0.19 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 16- C 17, ( C 16- H 25), ( C 17- H 23), H 25 74 0.19 ( C 5- C 6), C 6- C 7, ( C 7- H 8), C 5 75 0.19 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 10), ( C 6- C 7), ( C 6- C 7), C 7 76 0.18 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), ( C 7- H 8), C 5 77 0.18 C 2- C 3, ( C 2- C 7), ( C 3- O 15), O 15 78 0.18 ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 3- O 15), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), O 15 79 0.17 C 3- C 4, ( C 3- O 15), ( C 4- C 5), O 15 80 0.17 ( C 2- C 3), C 3- O 15, ( O 15- C 16), C 16 81 0.17 ( C 1- C 2), ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 1, C 2 82 0.17 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 7- H 8), C 7, H 8 83 0.16 C 3- C 4, ( C 3- O 15), ( C 4- C 5), C 5- C 6, ( C 6- C 7), O 15 84 0.15 ( C 2- C 3), C 2- C 7, ( C 7- H 8), H 8 85 0.15 ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 3- O 15), ( C 4- C 5), ( C 4- C 11), C 5- C 6, ( C 6- C 7), O 15 86 0.15 ( C 1- C 2), C 2- C 7, C 3- C 4, ( C 3- O 15), ( C 4- C 5), C 5- C 6, ( C 6- C 7), O 15 87 0.14 ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- C 11), C 5- C 6, ( C 6- C 7), C 11 88 0.14 ( C 2- C 3), C 3- C 4, ( C 4- C 11), C 11 89 0.14 C 3- C 4, ( C 3- O 15), ( C 4- C 11), O 15 90 0.14 ( C 2- C 3), C 2- C 7, C 5- C 6, ( C 5- H 10), ( C 6- C 7), H 10 91 0.14 ( C 1- C 2), C 2- C 3, ( C 3- O 15), O 15 92 0.14 ( C 1- C 2), ( C 2- C 3), C 1, C 2 93 0.13 ( C 3- C 4), C 4- C 5, ( C 5- H 10), H 10 94 0.13 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 3- O 15), ( C 4- C 5), C 5- C 6, ( C 6- C 7), O 15- C 16, ( C 16- H 24), C 3 95 0.13 ( C 3- O 15), O 15- C 16, ( C 16- H 24), C 3 96 0.12 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 1 97 0.12 ( C 2- C 3), C 2- C 7, ( C 4- C 5), ( C 4- C 11), C 5- C 6, ( C 6- C 7), C 4, C 11 98 0.12 ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 7- H 8), H 8 99 0.12 ( C 3- C 4), ( C 4- C 11), C 4, C 11 100 0.12 ( C 1- C 2), C 2- C 7, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 1 101 0.11 ( C 2- C 3), ( C 3- C 4), C 3, C 4 102 0.11 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 9), H 9 103 0.11 ( C 2- C 7), C 6- C 7, ( C 6- H 9), H 9 104 0.11 ( C 4- C 5), C 5- C 6, ( C 6- H 9), H 9 105 0.11 ( C 3- C 4), C 3- O 15, ( O 15- C 16), C 16 106 0.11 ( C 2- C 3), ( C 2- C 3), C 2- C 7, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 3, C 4 107 0.10 ( C 4- C 5), ( C 5- H 10), C 5, H 10 108 0.10 ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- H 9), H 9 109 0.10 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 5- H 10), ( C 6- C 7), C 5, H 10 110 0.10 C 3- C 4, ( C 3- O 15), ( C 4- C 5), C 5 111 0.10 ( C 2- C 3), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 2, C 7 112 0.10 ( C 2- C 3), ( C 3- C 4), C 2, C 3 113 0.10 C 2- C 3, ( C 2- C 7), ( C 3- O 15), C 7 114-176 5.16 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0089 1.0116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9586 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0116 0.0524 1.4367 0.0000 0.0000 0.0000 1.4543 0.0000 0.0000 c 0.9586 --- 1.4066 0.0000 0.0000 0.0000 1.4052 0.0000 0.0000 i 0.0530 --- 0.0301 0.0000 0.0000 0.0000 0.0491 0.0000 0.0000 3. C t 0.0000 1.4367 0.0520 1.4326 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4066 --- 1.4025 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0301 --- 0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4326 0.0510 1.4569 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4025 --- 1.4085 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0301 --- 0.0484 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4569 0.0489 1.4746 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4085 --- 1.4381 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0484 --- 0.0366 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4746 0.0364 1.4788 0.0000 0.9840 c 0.0000 0.0000 0.0000 0.0000 1.4381 --- 1.4425 0.0000 0.7752 i 0.0000 0.0000 0.0000 0.0000 0.0366 --- 0.0364 0.0000 0.2088 7. C t 0.0000 1.4543 0.0000 0.0000 0.0000 1.4788 0.0487 0.9831 0.0000 c 0.0000 1.4052 0.0000 0.0000 0.0000 1.4425 --- 0.7767 0.0000 i 0.0000 0.0491 0.0000 0.0000 0.0000 0.0364 --- 0.2063 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9831 0.0086 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7767 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2063 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9840 0.0000 0.0000 0.0081 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7752 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2088 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9831 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7765 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2066 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 1.0143 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9558 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0585 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 1.0260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6352 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3909 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. 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 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. H t 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H t 0.9841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. H t 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0260 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6352 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.3909 0.0000 0.0000 0.0000 4. C t 0.0000 1.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9831 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0088 0.9834 0.9949 0.9898 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.7734 0.7860 0.7650 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.2100 0.2089 0.2248 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9834 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7734 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2100 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7860 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2089 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9898 0.0000 0.0000 0.0045 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7650 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2248 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 0.0000 0.0000 0.0000 1.9586 1.0072 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.6175 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.3897 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0072 0.0096 1.0112 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6175 --- 0.9743 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.3897 --- 0.0369 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0112 0.0084 1.0176 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9743 --- 0.9755 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0369 --- 0.0422 18. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0176 0.0042 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9755 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0422 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9914 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7835 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2079 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9902 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7907 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1994 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9907 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7905 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2002 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9813 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7776 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2037 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9815 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7800 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2015 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9824 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7963 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1861 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9810 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8052 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1758 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9918 0.9841 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7788 0.7755 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2130 0.2086 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. 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 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9824 0.9810 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7963 0.8052 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1861 0.1758 0.0000 0.0000 17. C t 0.0000 0.0000 0.0000 0.9813 0.9815 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7776 0.7800 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2037 0.2015 0.0000 0.0000 0.0000 0.0000 18. C t 0.9914 0.9902 0.9907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7835 0.7907 0.7905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2079 0.1994 0.2002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0056 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 21. H t 0.0000 0.0000 0.0054 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 22. H t 0.0000 0.0000 0.0000 0.0089 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 23. H t 0.0000 0.0000 0.0000 0.0000 0.0092 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 26. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 27. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 28. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 28 ---- ------ 1. C t 0.9950 c 0.7720 i 0.2230 2. C t 0.0000 c 0.0000 i 0.0000 3. C t 0.0000 c 0.0000 i 0.0000 4. C t 0.0000 c 0.0000 i 0.0000 5. C t 0.0000 c 0.0000 i 0.0000 6. C t 0.0000 c 0.0000 i 0.0000 7. C t 0.0000 c 0.0000 i 0.0000 8. H t 0.0000 c 0.0000 i 0.0000 9. H t 0.0000 c 0.0000 i 0.0000 10. H t 0.0000 c 0.0000 i 0.0000 11. C t 0.0000 c 0.0000 i 0.0000 12. H t 0.0000 c 0.0000 i 0.0000 13. H t 0.0000 c 0.0000 i 0.0000 14. H t 0.0000 c 0.0000 i 0.0000 15. O t 0.0000 c 0.0000 i 0.0000 16. C t 0.0000 c 0.0000 i 0.0000 17. C t 0.0000 c 0.0000 i 0.0000 18. C t 0.0000 c 0.0000 i 0.0000 19. H t 0.0000 c 0.0000 i 0.0000 20. H t 0.0000 c 0.0000 i 0.0000 21. H t 0.0000 c 0.0000 i 0.0000 22. H t 0.0000 c 0.0000 i 0.0000 23. H t 0.0000 c 0.0000 i 0.0000 24. H t 0.0000 c 0.0000 i 0.0000 25. H t 0.0000 c 0.0000 i 0.0000 26. H t 0.0000 c 0.0000 i 0.0000 27. H t 0.0000 c 0.0000 i 0.0000 28. H t 0.0000 c --- i --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9825 3.2849 0.6976 2. C 3.9025 3.7704 0.1322 3. C 3.8953 3.4442 0.4511 4. C 3.9038 3.7668 0.1370 5. C 3.9147 3.6231 0.2916 6. C 3.9375 3.6557 0.2817 7. C 3.9162 3.6244 0.2918 8. H 0.9831 0.7767 0.2063 9. H 0.9840 0.7752 0.2088 10. H 0.9831 0.7765 0.2066 11. C 3.9824 3.2803 0.7022 12. H 0.9834 0.7734 0.2100 13. H 0.9949 0.7860 0.2089 14. H 0.9898 0.7650 0.2248 15. O 2.0333 1.2527 0.7806 16. C 3.9818 3.1934 0.7884 17. C 3.9916 3.5074 0.4842 18. C 3.9899 3.3402 0.6497 19. H 0.9914 0.7835 0.2079 20. H 0.9902 0.7907 0.1994 21. H 0.9907 0.7905 0.2002 22. H 0.9813 0.7776 0.2037 23. H 0.9815 0.7800 0.2015 24. H 0.9824 0.7963 0.1861 25. H 0.9810 0.8052 0.1758 26. H 0.9918 0.7788 0.2130 27. H 0.9841 0.7755 0.2086 28. H 0.9950 0.7720 0.2230 $NRTSTR STR ! Wgt = 29.94% LONE 15 2 END BOND S 1 2 S 1 26 S 1 27 S 1 28 D 2 3 S 2 7 S 3 4 S 3 15 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 11 12 S 11 13 S 11 14 S 15 16 S 16 17 S 16 24 S 16 25 S 17 18 S 17 22 S 17 23 S 18 19 S 18 20 S 18 21 END END STR ! Wgt = 29.74% LONE 15 2 END BOND S 1 2 S 1 26 S 1 27 S 1 28 S 2 3 D 2 7 D 3 4 S 3 15 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 11 12 S 11 13 S 11 14 S 15 16 S 16 17 S 16 24 S 16 25 S 17 18 S 17 22 S 17 23 S 18 19 S 18 20 S 18 21 END END $END Maximum scratch memory used by NBO was 8233167 words (62.81 MB) Maximum scratch memory used by G09NBO was 976054 words (7.45 MB) Read Unf file /scratch/webmo-13362/359133/Gau-28369.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title 8. 1,3-Dimethyl-2-propoxybenzene NAtoms= 28 NBasis= 420 NBsUse= 419 ICharg= 0 Multip= 1 NE= 90 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 28 LenBuf= 4000 N= 28 0 0 0 0 Recovered energy= -503.948367440 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RM062X\6-311+G(2d,p)\C11H16O1\ZDANOVSKAIA\06-A pr-2019\0\\#N M062X/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom= Connectivity\\8. 1,3-Dimethyl-2-propoxybenzene\\0,1\C\C,1,1.505847577\ C,2,1.398083929,1,121.2985966\C,3,1.397103959,2,121.7223672,1,-175.868 206,0\C,4,1.391265567,3,118.2320623,2,-2.0095362,0\C,5,1.386665114,4,1 21.0494463,3,0.13053158,0\C,2,1.39164853,3,118.1992838,4,2.37604521,0\ H,7,1.084499269,2,118.8760506,3,-179.5913935,0\H,6,1.08264303,5,120.13 13845,4,179.8364408,0\H,5,1.084264494,6,120.0015256,7,-178.1733967,0\C ,4,1.504698366,5,120.8078332,6,-179.2949265,0\H,11,1.092854638,4,111.1 998888,5,-93.21973285,0\H,11,1.090001791,4,110.2592356,5,26.17110072,0 \H,11,1.088870579,4,111.050169,5,147.1659661,0\O,3,1.378268207,4,118.5 316335,5,-178.2491941,0\C,15,1.425080137,3,115.0184821,4,-107.2825075, 0\C,16,1.518661998,15,113.0633321,3,74.3956055,0\C,17,1.525088816,16,1 10.9500518,15,178.7235989,0\H,18,1.089941954,17,111.2654191,16,-179.70 8944,0\H,18,1.092250638,17,111.073301,16,-59.61319271,0\H,18,1.0920460 55,17,110.9976533,16,60.26027709,0\H,17,1.093831314,16,109.0623545,15, -59.85764795,0\H,17,1.092684621,16,108.8164314,15,56.92269287,0\H,16,1 .0920395,17,110.4336178,18,60.94466334,0\H,16,1.095461773,17,109.83175 56,18,-57.93493547,0\H,1,1.090259311,2,110.1073855,3,144.7545972,0\H,1 ,1.093033124,2,111.6431904,3,-96.08001319,0\H,1,1.089572549,2,110.9296 914,3,24.41198071,0\\Version=EM64L-G09RevD.01\State=1-A\HF=-503.948367 4\RMSD=3.498e-09\Dipole=0.0587273,0.5197682,-0.1043999\Quadrupole=1.39 46941,-3.5530329,2.1583388,1.7849238,0.5631881,-1.0571483\PG=C01 [X(C1 1H16O1)]\\@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 40 minutes 55.4 seconds. File lengths (MBytes): RWF= 93 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 6 16:58:07 2019.