Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385126/Gau-208423.inp" -scrdir="/scratch/webmo-1704971/385126/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 208424. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------------------------ C9H10O3 2-(p-tolyloxy)acetic acid Cs conformer 2 ------------------------------------------------ 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 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 O 5 B9 4 A8 3 D7 0 C 10 B10 5 A9 4 D8 0 C 11 B11 10 A10 5 D9 0 O 12 B12 11 A11 10 D10 0 H 13 B13 12 A12 11 D11 0 O 12 B14 11 A13 10 D12 0 H 11 B15 12 A14 13 D13 0 H 11 B16 12 A15 13 D14 0 H 4 B17 3 A16 2 D15 0 H 3 B18 2 A17 7 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.50818 B2 1.4012 B3 1.38304 B4 1.39685 B5 1.39084 B6 1.39676 B7 1.08463 B8 1.08127 B9 1.37144 B10 1.40193 B11 1.51516 B12 1.35642 B13 0.96991 B14 1.19702 B15 1.09694 B16 1.09694 B17 1.08281 B18 1.08497 B19 1.09107 B20 1.09367 B21 1.09367 A1 120.84425 A2 121.58845 A3 119.9975 A4 119.57618 A5 119.45071 A6 118.57873 A7 121.46445 A8 115.46044 A9 118.04776 A10 108.94263 A11 109.23661 A12 107.05342 A13 127.0924 A14 108.13228 A15 108.13228 A16 121.34028 A17 119.47712 A18 111.27709 A19 111.39248 A20 111.39248 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 0. D13 58.0859 D14 -58.0859 D15 180. D16 180. D17 180. D18 -59.79657 D19 59.79657 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 1.508179 3 6 0 1.203018 0.000000 2.226582 4 6 0 1.220982 0.000000 3.609503 5 6 0 0.020420 0.000000 4.323527 6 6 0 -1.187926 0.000000 3.634799 7 6 0 -1.182285 0.000000 2.238053 8 1 0 -2.132665 0.000000 1.715358 9 1 0 -2.134961 0.000000 4.156586 10 8 0 0.146653 0.000000 5.689141 11 6 0 -1.024703 0.000000 6.459428 12 6 0 -0.648247 0.000000 7.927075 13 8 0 -1.777738 0.000000 8.678161 14 1 0 -1.501141 0.000000 9.607790 15 8 0 0.455999 0.000000 8.389128 16 1 0 -1.643336 0.884885 6.265678 17 1 0 -1.643336 -0.884885 6.265678 18 1 0 2.153043 0.000000 4.160637 19 1 0 2.145661 0.000000 1.689373 20 1 0 -1.016700 0.000000 -0.395927 21 1 0 0.512286 0.880075 -0.398920 22 1 0 0.512286 -0.880075 -0.398920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508179 0.000000 3 C 2.530794 1.401198 0.000000 4 C 3.810421 2.430301 1.383038 0.000000 5 C 4.323575 2.815422 2.407430 1.396846 0.000000 6 C 3.823994 2.435915 2.774832 2.409041 1.390844 7 C 2.531142 1.389429 2.385331 2.767050 2.407427 8 H 2.736917 2.142705 3.374631 3.851588 3.382059 9 H 4.672822 3.401782 3.855778 3.400243 2.161836 10 O 5.691031 4.183533 3.620114 2.340742 1.371436 11 C 6.540201 5.056173 4.783276 3.628384 2.377888 12 C 7.953537 6.451547 5.993564 4.704832 3.665061 13 O 8.858376 7.387083 7.106883 5.889279 4.711285 14 H 9.724354 8.237544 7.860962 6.587063 5.498962 15 O 8.401512 6.896042 6.207657 4.840455 4.088867 16 H 6.537759 5.110516 5.019866 4.005321 2.706114 17 H 6.537759 5.110516 5.019866 4.005321 2.706114 18 H 4.684709 3.416303 2.154789 1.082814 2.138835 19 H 2.730906 2.153299 1.084974 2.131181 3.384586 20 H 1.091072 2.158541 3.435797 4.588103 4.832066 21 H 1.093667 2.161942 2.853927 4.164641 4.828869 22 H 1.093667 2.161942 2.853927 4.164641 4.828869 6 7 8 9 10 6 C 0.000000 7 C 1.396757 0.000000 8 H 2.139342 1.084634 0.000000 9 H 1.081266 2.142046 2.441229 0.000000 10 O 2.449781 3.698120 4.581074 2.748543 0.000000 11 C 2.829341 4.224315 4.871733 2.556512 1.401934 12 C 4.326071 5.714033 6.386621 4.053012 2.374914 13 O 5.077734 6.467578 6.971843 4.535664 3.554930 14 H 5.981198 7.376632 7.917658 5.487928 4.251004 15 O 5.030520 6.365509 7.158239 4.962609 2.717650 16 H 2.812818 4.149380 4.661317 2.339442 2.078335 17 H 2.812818 4.149380 4.661317 2.339442 2.078335 18 H 3.382097 3.849772 4.934236 4.288006 2.522285 19 H 3.859726 3.372874 4.278405 4.940736 4.471485 20 H 4.034360 2.639179 2.388074 4.687844 6.195276 21 H 4.464991 3.255722 3.498638 5.341824 6.162200 22 H 4.464991 3.255722 3.498638 5.341824 6.162200 11 12 13 14 15 11 C 0.000000 12 C 1.515159 0.000000 13 O 2.343040 1.356422 0.000000 14 H 3.184208 1.884736 0.969905 0.000000 15 O 2.432328 1.197018 2.252359 2.305545 0.000000 16 H 1.096935 2.129193 2.573161 3.460196 3.114364 17 H 1.096935 2.129193 2.573161 3.460196 3.114364 18 H 3.922054 4.693962 5.988244 6.559309 4.556324 19 H 5.727533 6.834826 8.014750 8.717826 6.909534 20 H 6.855359 8.331154 9.105946 10.015440 8.907638 21 H 7.083347 8.452430 9.402773 10.245129 8.832184 22 H 7.083347 8.452430 9.402773 10.245129 8.832184 16 17 18 19 20 16 H 0.000000 17 H 1.769770 0.000000 18 H 4.430204 4.430204 0.000000 19 H 6.006837 6.006837 2.471275 0.000000 20 H 6.749272 6.749272 5.550635 3.788009 0.000000 21 H 7.004541 7.223480 4.925056 2.793459 1.764183 22 H 7.223480 7.004541 4.925056 2.793459 1.764183 21 22 21 H 0.000000 22 H 1.760150 0.000000 Stoichiometry C9H10O3 Framework group CS[SG(C9H6O3),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.055455 3.471623 0.000000 2 6 0 -1.994682 2.399539 0.000000 3 6 0 -0.634234 2.735004 0.000000 4 6 0 0.351209 1.764593 0.000000 5 6 0 -0.000000 0.412620 0.000000 6 6 0 -1.343364 0.052314 0.000000 7 6 0 -2.321751 1.049154 0.000000 8 1 0 -3.364961 0.752263 0.000000 9 1 0 -1.649563 -0.984691 0.000000 10 8 0 1.050233 -0.469336 -0.000000 11 6 0 0.759357 -1.840762 -0.000000 12 6 0 2.059225 -2.619255 -0.000000 13 8 0 1.784604 -3.947586 -0.000000 14 1 0 2.635074 -4.413866 -0.000000 15 8 0 3.169158 -2.171035 -0.000000 16 1 0 0.183331 -2.138149 0.884885 17 1 0 0.183331 -2.138149 -0.884885 18 1 0 1.401400 2.028384 0.000000 19 1 0 -0.342003 3.779882 0.000000 20 1 0 -4.056647 3.037973 0.000000 21 1 0 -2.971877 4.115509 0.880075 22 1 0 -2.971877 4.115509 -0.880075 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5305457 0.3719111 0.3378798 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 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 **** 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 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 **** 13 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 **** 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 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 **** 17 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 **** 18 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 **** 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 **** There are 294 symmetry adapted cartesian basis functions of A' symmetry. There are 114 symmetry adapted cartesian basis functions of A" symmetry. There are 270 symmetry adapted basis functions of A' symmetry. There are 114 symmetry adapted basis functions of A" symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 653.1928893482 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 384 RedAO= T EigKep= 1.83D-06 NBF= 270 114 NBsUse= 383 1.00D-06 EigRej= 9.73D-07 NBFU= 269 114 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess 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") 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') The electronic state of the initial guess is 1-A'. 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(RB3LYP) = -574.837419593 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0039 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18911 -19.16680 -19.13216 -10.32310 -10.25665 Alpha occ. eigenvalues -- -10.23913 -10.18065 -10.17866 -10.17721 -10.17605 Alpha occ. eigenvalues -- -10.17356 -10.16911 -1.13083 -1.08530 -1.04184 Alpha occ. eigenvalues -- -0.86593 -0.79565 -0.76085 -0.75209 -0.68715 Alpha occ. eigenvalues -- -0.64369 -0.61465 -0.58623 -0.55480 -0.51890 Alpha occ. eigenvalues -- -0.51605 -0.50262 -0.47945 -0.47217 -0.44800 Alpha occ. eigenvalues -- -0.44528 -0.42931 -0.42500 -0.42461 -0.39688 Alpha occ. eigenvalues -- -0.38353 -0.37275 -0.36397 -0.34621 -0.34130 Alpha occ. eigenvalues -- -0.32646 -0.30138 -0.26239 -0.22836 Alpha virt. eigenvalues -- -0.02409 -0.01234 -0.00953 -0.00514 0.00391 Alpha virt. eigenvalues -- 0.01461 0.02317 0.03004 0.03873 0.04101 Alpha virt. eigenvalues -- 0.05294 0.05650 0.06392 0.06758 0.07394 Alpha virt. eigenvalues -- 0.08285 0.08698 0.08699 0.10801 0.10802 Alpha virt. eigenvalues -- 0.11403 0.12267 0.12274 0.12878 0.13651 Alpha virt. eigenvalues -- 0.14169 0.14299 0.14772 0.15684 0.16208 Alpha virt. eigenvalues -- 0.16474 0.17306 0.18153 0.18401 0.19014 Alpha virt. eigenvalues -- 0.19178 0.20239 0.20559 0.20937 0.21195 Alpha virt. eigenvalues -- 0.21236 0.21610 0.22199 0.22598 0.22819 Alpha virt. eigenvalues -- 0.23322 0.23698 0.24852 0.25045 0.26288 Alpha virt. eigenvalues -- 0.27118 0.27252 0.27636 0.28535 0.28868 Alpha virt. eigenvalues -- 0.29982 0.30163 0.30660 0.31094 0.32485 Alpha virt. eigenvalues -- 0.32624 0.33995 0.34487 0.35712 0.36416 Alpha virt. eigenvalues -- 0.37478 0.38780 0.40130 0.41017 0.41682 Alpha virt. eigenvalues -- 0.44974 0.46100 0.46378 0.47996 0.49006 Alpha virt. eigenvalues -- 0.49809 0.50282 0.51090 0.51757 0.52557 Alpha virt. eigenvalues -- 0.53114 0.54007 0.54017 0.54549 0.55085 Alpha virt. eigenvalues -- 0.56875 0.57841 0.58039 0.59595 0.60273 Alpha virt. eigenvalues -- 0.61102 0.62081 0.62207 0.63673 0.63731 Alpha virt. eigenvalues -- 0.65341 0.66740 0.66768 0.67753 0.68116 Alpha virt. eigenvalues -- 0.68412 0.69521 0.69920 0.71231 0.72364 Alpha virt. eigenvalues -- 0.73946 0.74340 0.76195 0.76812 0.78444 Alpha virt. eigenvalues -- 0.78757 0.79701 0.80552 0.81946 0.83260 Alpha virt. eigenvalues -- 0.85150 0.85219 0.85660 0.87167 0.88582 Alpha virt. eigenvalues -- 0.88775 0.89971 0.93680 0.94818 0.95825 Alpha virt. eigenvalues -- 0.97055 0.98496 0.99432 1.00437 1.02165 Alpha virt. eigenvalues -- 1.02693 1.04969 1.06011 1.06916 1.08263 Alpha virt. eigenvalues -- 1.10845 1.10883 1.12600 1.13530 1.14699 Alpha virt. eigenvalues -- 1.16120 1.17874 1.18514 1.20741 1.22558 Alpha virt. eigenvalues -- 1.22691 1.23353 1.23482 1.27283 1.27562 Alpha virt. eigenvalues -- 1.28665 1.28912 1.31640 1.31706 1.34228 Alpha virt. eigenvalues -- 1.34593 1.34620 1.37721 1.38892 1.40799 Alpha virt. eigenvalues -- 1.42125 1.43379 1.46428 1.49752 1.50545 Alpha virt. eigenvalues -- 1.51348 1.52736 1.53981 1.55664 1.58302 Alpha virt. eigenvalues -- 1.60743 1.60936 1.63685 1.64479 1.67814 Alpha virt. eigenvalues -- 1.68766 1.70315 1.74620 1.75711 1.76106 Alpha virt. eigenvalues -- 1.78190 1.78867 1.79162 1.80354 1.84822 Alpha virt. eigenvalues -- 1.86624 1.89503 1.93648 1.93860 1.95827 Alpha virt. eigenvalues -- 2.00114 2.00335 2.03082 2.04021 2.10457 Alpha virt. eigenvalues -- 2.14639 2.17353 2.17515 2.20039 2.22022 Alpha virt. eigenvalues -- 2.25978 2.26351 2.28583 2.32821 2.35017 Alpha virt. eigenvalues -- 2.36193 2.36409 2.38729 2.42467 2.44543 Alpha virt. eigenvalues -- 2.44580 2.48454 2.51047 2.52519 2.61364 Alpha virt. eigenvalues -- 2.62530 2.63834 2.65066 2.65318 2.67049 Alpha virt. eigenvalues -- 2.70842 2.73947 2.74412 2.74691 2.76582 Alpha virt. eigenvalues -- 2.77510 2.79880 2.81727 2.85766 2.86060 Alpha virt. eigenvalues -- 2.87994 2.89876 2.91570 2.91950 2.96151 Alpha virt. eigenvalues -- 2.98542 3.05139 3.06729 3.09429 3.11191 Alpha virt. eigenvalues -- 3.12435 3.13002 3.15424 3.18584 3.20547 Alpha virt. eigenvalues -- 3.22259 3.24596 3.29544 3.31899 3.32394 Alpha virt. eigenvalues -- 3.32676 3.33861 3.34277 3.35996 3.36812 Alpha virt. eigenvalues -- 3.38357 3.38567 3.42405 3.44421 3.45239 Alpha virt. eigenvalues -- 3.45894 3.47267 3.48266 3.52162 3.52695 Alpha virt. eigenvalues -- 3.54406 3.55622 3.58826 3.59412 3.60776 Alpha virt. eigenvalues -- 3.61737 3.62469 3.63655 3.65491 3.68258 Alpha virt. eigenvalues -- 3.71200 3.72130 3.73543 3.78976 3.79309 Alpha virt. eigenvalues -- 3.82034 3.83757 3.84953 3.89875 3.92721 Alpha virt. eigenvalues -- 3.95544 3.97539 4.01835 4.06004 4.09241 Alpha virt. eigenvalues -- 4.10181 4.14803 4.16097 4.19591 4.21442 Alpha virt. eigenvalues -- 4.32714 4.35303 4.49291 4.55442 4.68098 Alpha virt. eigenvalues -- 4.82524 4.87999 4.94313 5.02313 5.06132 Alpha virt. eigenvalues -- 5.19960 5.28500 5.43453 5.52245 5.75280 Alpha virt. eigenvalues -- 6.02149 6.09976 6.74288 6.78918 6.85682 Alpha virt. eigenvalues -- 6.93840 6.97506 6.97881 7.02416 7.09550 Alpha virt. eigenvalues -- 7.11486 7.13534 7.20780 7.28611 7.33037 Alpha virt. eigenvalues -- 7.47272 7.55242 23.68655 23.94397 23.97755 Alpha virt. eigenvalues -- 24.02337 24.03532 24.09930 24.13848 24.18259 Alpha virt. eigenvalues -- 24.22792 49.91436 49.99370 50.05950 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18911 -19.16680 -19.13216 -10.32310 -10.25665 1 1 C 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 2 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 3 2PX 0.00000 -0.00001 -0.00001 -0.00000 0.00001 4 2PY -0.00000 0.00000 0.00000 0.00001 0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00000 0.00005 0.00002 -0.00005 -0.00008 7 3PX -0.00001 0.00003 0.00006 -0.00000 -0.00003 8 3PY 0.00001 -0.00003 -0.00003 -0.00004 -0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00008 0.00044 0.00053 -0.00025 -0.00032 11 4PX 0.00018 0.00032 0.00002 -0.00011 -0.00032 12 4PY 0.00015 0.00011 -0.00029 -0.00002 -0.00007 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00889 -0.01267 0.01129 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0.352397 0.324747 11 C -0.024599 -0.125439 0.164751 -0.427819 -0.184229 0.082321 12 C -0.003729 -0.032073 0.057171 0.036412 -0.166093 -0.168698 13 O -0.000045 -0.000424 -0.000150 0.000251 0.003669 0.015112 14 H 0.000001 0.000001 0.000115 0.000000 -0.002047 -0.001156 15 O -0.000027 -0.000855 -0.000416 -0.025143 -0.007034 0.020927 16 H -0.000338 -0.001652 -0.000175 -0.028392 -0.077678 0.062722 17 H -0.000338 -0.001652 -0.000175 -0.028392 -0.077678 0.062722 18 H 0.003411 0.023960 -0.107176 0.440432 -0.047472 0.031751 19 H 0.003977 -0.041520 0.379965 -0.033922 -0.002256 0.001892 20 H 0.455528 -0.113532 0.018479 0.003140 0.000653 0.002571 21 H 0.398294 -0.004375 -0.041728 -0.004095 -0.001123 0.002883 22 H 0.398294 -0.004375 -0.041728 -0.004095 -0.001123 0.002883 7 8 9 10 11 12 1 C -0.101467 -0.001859 0.005962 0.003736 -0.024599 -0.003729 2 C 0.701123 -0.075556 0.025469 -0.006872 -0.125439 -0.032073 3 C -0.128456 0.025414 -0.009632 -0.031737 0.164751 0.057171 4 C -0.923927 -0.017196 0.016298 -0.782381 -0.427819 0.036412 5 C -0.779094 0.016779 -0.097768 0.352397 -0.184229 -0.166093 6 C 1.321877 -0.000543 0.426874 0.324747 0.082321 -0.168698 7 C 5.693169 0.380236 -0.014215 0.031388 0.063991 0.023233 8 H 0.380236 0.596993 -0.006666 -0.000336 0.001049 -0.000200 9 H -0.014215 -0.006666 0.590381 -0.009188 -0.007075 -0.004143 10 O 0.031388 -0.000336 -0.009188 8.442254 0.324016 -0.215642 11 C 0.063991 0.001049 -0.007075 0.324016 5.481354 -0.020313 12 C 0.023233 -0.000200 -0.004143 -0.215642 -0.020313 5.314774 13 O -0.000581 0.000001 -0.000001 0.000039 0.185024 0.006327 14 H 0.000050 -0.000000 -0.000004 -0.000408 -0.063840 0.058949 15 O 0.002431 0.000001 0.000063 0.025987 -0.014490 0.455192 16 H 0.014276 0.000051 -0.001178 -0.030184 0.423464 -0.017278 17 H 0.014276 0.000051 -0.001178 -0.030184 0.423464 -0.017278 18 H 0.003390 0.000102 -0.000398 0.003717 -0.001084 -0.002948 19 H 0.022050 -0.000484 0.000113 -0.000623 0.000090 0.000088 20 H 0.000791 0.005391 -0.000071 -0.000005 -0.000222 -0.000011 21 H 0.009687 0.000086 0.000018 -0.000005 -0.000016 0.000000 22 H 0.009687 0.000086 0.000018 -0.000005 -0.000016 0.000000 13 14 15 16 17 18 1 C -0.000045 0.000001 -0.000027 -0.000338 -0.000338 0.003411 2 C -0.000424 0.000001 -0.000855 -0.001652 -0.001652 0.023960 3 C -0.000150 0.000115 -0.000416 -0.000175 -0.000175 -0.107176 4 C 0.000251 0.000000 -0.025143 -0.028392 -0.028392 0.440432 5 C 0.003669 -0.002047 -0.007034 -0.077678 -0.077678 -0.047472 6 C 0.015112 -0.001156 0.020927 0.062722 0.062722 0.031751 7 C -0.000581 0.000050 0.002431 0.014276 0.014276 0.003390 8 H 0.000001 -0.000000 0.000001 0.000051 0.000051 0.000102 9 H -0.000001 -0.000004 0.000063 -0.001178 -0.001178 -0.000398 10 O 0.000039 -0.000408 0.025987 -0.030184 -0.030184 0.003717 11 C 0.185024 -0.063840 -0.014490 0.423464 0.423464 -0.001084 12 C 0.006327 0.058949 0.455192 -0.017278 -0.017278 -0.002948 13 O 8.051237 0.240625 -0.091578 0.007315 0.007315 -0.000004 14 H 0.240625 0.436288 0.025595 -0.000654 -0.000654 0.000000 15 O -0.091578 0.025595 8.059743 -0.003377 -0.003377 -0.000038 16 H 0.007315 -0.000654 -0.003377 0.561539 -0.054216 0.000121 17 H 0.007315 -0.000654 -0.003377 -0.054216 0.561539 0.000121 18 H -0.000004 0.000000 -0.000038 0.000121 0.000121 0.561414 19 H 0.000000 -0.000000 0.000001 -0.000001 -0.000001 -0.006878 20 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000020 21 H -0.000000 -0.000000 0.000000 0.000001 -0.000000 -0.000011 22 H -0.000000 -0.000000 0.000000 -0.000000 0.000001 -0.000011 19 20 21 22 1 C 0.003977 0.455528 0.398294 0.398294 2 C -0.041520 -0.113532 -0.004375 -0.004375 3 C 0.379965 0.018479 -0.041728 -0.041728 4 C -0.033922 0.003140 -0.004095 -0.004095 5 C -0.002256 0.000653 -0.001123 -0.001123 6 C 0.001892 0.002571 0.002883 0.002883 7 C 0.022050 0.000791 0.009687 0.009687 8 H -0.000484 0.005391 0.000086 0.000086 9 H 0.000113 -0.000071 0.000018 0.000018 10 O -0.000623 -0.000005 -0.000005 -0.000005 11 C 0.000090 -0.000222 -0.000016 -0.000016 12 C 0.000088 -0.000011 0.000000 0.000000 13 O 0.000000 0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 -0.000000 -0.000000 15 O 0.000001 0.000000 0.000000 0.000000 16 H -0.000001 0.000000 0.000001 -0.000000 17 H -0.000001 0.000000 -0.000000 0.000001 18 H -0.006878 0.000020 -0.000011 -0.000011 19 H 0.592189 -0.000103 0.001587 0.001587 20 H -0.000103 0.564531 -0.025709 -0.025709 21 H 0.001587 -0.025709 0.571549 -0.040236 22 H 0.001587 -0.025709 -0.040236 0.571549 Mulliken charges: 1 1 C -0.417892 2 C 0.500329 3 C -0.209424 4 C 0.057763 5 C 0.298696 6 C -0.354792 7 C -0.343913 8 H 0.076601 9 H 0.086317 10 O -0.400712 11 C -0.280381 12 C 0.696259 13 O -0.424132 14 H 0.307137 15 O -0.443604 16 H 0.145635 17 H 0.145635 18 H 0.097582 19 H 0.082250 20 H 0.114258 21 H 0.133195 22 H 0.133195 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037243 2 C 0.500329 3 C -0.127175 4 C 0.155344 5 C 0.298696 6 C -0.268475 7 C -0.267313 10 O -0.400712 11 C 0.010888 12 C 0.696259 13 O -0.116995 15 O -0.443604 Electronic spatial extent (au): = 3098.9917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1632 Y= -1.1503 Z= 0.0000 Tot= 2.4500 Quadrupole moment (field-independent basis, Debye-Ang): XX= -74.0670 YY= -56.4191 ZZ= -72.7192 XY= -3.8904 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3318 YY= 11.3160 ZZ= -4.9841 XY= -3.8904 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.2658 YYY= -52.0109 ZZZ= 0.0000 XYY= 38.7764 XXY= -12.0757 XXZ= 0.0000 XZZ= 12.7457 YZZ= -15.8704 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1668.3063 YYYY= -2091.3437 ZZZZ= -92.0791 XXXY= 725.0372 XXXZ= 0.0000 YYYX= 524.9863 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -533.3051 XXZZ= -290.6934 YYZZ= -415.2440 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 247.1022 N-N= 6.531928893482D+02 E-N=-2.649308119123D+03 KE= 5.726036965566D+02 Symmetry A' KE= 5.490062676539D+02 Symmetry A" KE= 2.359742890280D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.189108 29.127698 2 O -19.166803 29.126329 3 O -19.132162 29.127135 4 O -10.323099 15.957883 5 O -10.256648 15.956907 6 O -10.239134 15.955246 7 O -10.180651 15.952881 8 O -10.178661 15.950337 9 O -10.177207 15.953446 10 O -10.176048 15.951720 11 O -10.173562 15.951791 12 O -10.169111 15.953860 13 O -1.130827 2.525624 14 O -1.085299 2.557403 15 O -1.041837 2.894008 16 O -0.865935 1.531893 17 O -0.795651 1.656759 18 O -0.760853 1.597156 19 O -0.752085 1.632706 20 O -0.687152 1.651715 21 O -0.643692 1.769001 22 O -0.614650 1.641267 23 O -0.586227 1.621272 24 O -0.554804 1.418380 25 O -0.518898 1.762518 26 O -0.516046 1.245244 27 O -0.502623 2.449748 28 O -0.479447 1.481258 29 O -0.472168 1.493274 30 O -0.447996 1.764469 31 O -0.445285 1.465641 32 O -0.429312 1.258883 33 O -0.425003 2.188049 34 O -0.424613 0.962890 35 O -0.396875 1.443058 36 O -0.383528 1.252507 37 O -0.372755 1.744705 38 O -0.363966 1.625345 39 O -0.346214 2.362478 40 O -0.341300 1.707575 41 O -0.326458 1.570230 42 O -0.301383 2.420664 43 O -0.262391 1.118780 44 O -0.228364 1.522115 45 V -0.024090 1.413781 46 V -0.012336 1.735111 47 V -0.009533 0.494975 48 V -0.005142 1.400002 49 V 0.003913 0.361216 50 V 0.014613 0.378924 51 V 0.023172 0.334832 52 V 0.030045 0.451260 53 V 0.038726 0.338209 54 V 0.041014 0.386403 55 V 0.052944 0.351539 56 V 0.056496 0.266128 57 V 0.063923 0.315103 58 V 0.067580 0.359156 59 V 0.073941 0.278267 60 V 0.082851 0.334320 61 V 0.086981 0.338008 62 V 0.086993 0.299864 63 V 0.108011 0.472072 64 V 0.108016 0.511005 65 V 0.114029 0.423497 66 V 0.122669 0.589964 67 V 0.122739 0.508526 68 V 0.128778 1.358952 69 V 0.136507 0.485857 70 V 0.141688 0.731785 71 V 0.142991 0.420398 72 V 0.147722 0.755748 73 V 0.156843 0.731640 74 V 0.162083 0.680728 75 V 0.164744 0.506537 76 V 0.173063 0.531960 77 V 0.181533 0.750507 78 V 0.184011 0.897000 79 V 0.190141 0.941057 80 V 0.191781 0.691861 81 V 0.202387 0.851910 82 V 0.205588 0.838847 83 V 0.209371 0.951012 84 V 0.211949 0.530661 85 V 0.212359 0.593385 86 V 0.216104 0.676909 87 V 0.221994 0.910535 88 V 0.225979 0.900585 89 V 0.228189 0.665061 90 V 0.233222 0.865299 91 V 0.236979 1.067559 92 V 0.248523 0.945022 93 V 0.250449 1.106711 94 V 0.262884 0.815121 95 V 0.271176 0.721936 96 V 0.272522 1.211901 97 V 0.276364 0.887180 98 V 0.285354 0.893787 99 V 0.288685 0.813639 100 V 0.299822 1.086939 101 V 0.301634 0.924337 102 V 0.306604 0.711447 103 V 0.310937 1.299798 104 V 0.324850 1.009647 105 V 0.326237 1.085522 106 V 0.339950 1.805292 107 V 0.344866 1.350214 108 V 0.357124 0.980596 109 V 0.364164 1.079614 110 V 0.374783 1.505000 111 V 0.387799 1.423463 112 V 0.401298 0.920313 113 V 0.410175 0.850359 114 V 0.416816 1.238334 115 V 0.449736 1.490178 116 V 0.460999 1.139950 117 V 0.463777 1.263330 118 V 0.479960 1.369707 119 V 0.490064 1.927631 120 V 0.498090 1.567260 121 V 0.502824 1.101667 122 V 0.510902 1.688710 123 V 0.517568 1.535778 124 V 0.525571 1.395676 125 V 0.531143 1.302045 126 V 0.540072 1.736250 127 V 0.540171 1.441360 128 V 0.545488 1.607972 129 V 0.550847 1.398607 130 V 0.568754 1.299837 131 V 0.578406 1.615146 132 V 0.580394 1.477546 133 V 0.595951 1.476817 134 V 0.602733 1.639079 135 V 0.611024 1.871965 136 V 0.620814 1.776414 137 V 0.622070 1.507071 138 V 0.636726 1.885435 139 V 0.637310 1.512744 140 V 0.653414 1.661549 141 V 0.667402 1.494168 142 V 0.667685 1.875893 143 V 0.677535 1.976737 144 V 0.681157 1.702477 145 V 0.684116 1.529617 146 V 0.695206 1.865215 147 V 0.699198 1.413187 148 V 0.712311 2.419088 149 V 0.723637 1.759260 150 V 0.739456 1.442055 151 V 0.743398 1.916489 152 V 0.761951 2.054454 153 V 0.768123 1.413214 154 V 0.784442 2.073569 155 V 0.787566 2.026005 156 V 0.797014 1.560813 157 V 0.805521 1.704233 158 V 0.819462 1.899087 159 V 0.832595 1.980258 160 V 0.851497 1.584899 161 V 0.852189 1.915302 162 V 0.856595 1.936164 163 V 0.871665 1.680891 164 V 0.885822 1.654229 165 V 0.887747 1.936978 166 V 0.899711 1.680558 167 V 0.936797 1.910110 168 V 0.948183 1.874549 169 V 0.958248 1.808553 170 V 0.970550 1.614526 171 V 0.984963 1.798727 172 V 0.994318 1.768363 173 V 1.004371 2.056754 174 V 1.021651 2.056552 175 V 1.026926 1.962295 176 V 1.049692 1.946634 177 V 1.060114 1.919518 178 V 1.069155 1.628959 179 V 1.082631 2.000348 180 V 1.108445 2.273700 181 V 1.108831 2.379283 182 V 1.126004 2.189762 183 V 1.135296 2.119050 184 V 1.146991 2.330194 185 V 1.161197 1.925880 186 V 1.178736 2.117229 187 V 1.185139 2.015048 188 V 1.207409 2.379370 189 V 1.225584 2.335057 190 V 1.226906 2.104076 191 V 1.233530 1.917284 192 V 1.234823 2.118747 193 V 1.272832 2.300546 194 V 1.275617 2.307484 195 V 1.286654 2.036638 196 V 1.289117 2.495050 197 V 1.316400 2.554227 198 V 1.317058 2.094428 199 V 1.342283 2.735446 200 V 1.345930 2.654311 201 V 1.346196 2.145432 202 V 1.377211 2.459014 203 V 1.388924 2.552691 204 V 1.407991 2.367695 205 V 1.421249 2.613185 206 V 1.433788 2.784651 207 V 1.464280 2.105105 208 V 1.497516 3.326942 209 V 1.505454 2.901976 210 V 1.513481 2.215587 211 V 1.527356 2.910147 212 V 1.539809 2.912938 213 V 1.556640 2.417738 214 V 1.583018 3.164074 215 V 1.607429 2.330136 216 V 1.609359 2.798590 217 V 1.636848 2.944212 218 V 1.644788 2.789901 219 V 1.678142 3.366139 220 V 1.687664 2.414401 221 V 1.703148 3.192648 222 V 1.746202 3.220503 223 V 1.757113 2.590521 224 V 1.761064 3.269611 225 V 1.781901 2.982627 226 V 1.788670 2.699122 227 V 1.791622 2.601394 228 V 1.803539 3.024106 229 V 1.848219 3.260270 230 V 1.866243 2.897408 231 V 1.895035 2.973208 232 V 1.936482 3.648338 233 V 1.938599 2.877251 234 V 1.958270 3.348737 235 V 2.001143 2.730585 236 V 2.003350 2.908481 237 V 2.030815 3.032800 238 V 2.040207 3.211776 239 V 2.104568 3.122917 240 V 2.146389 3.307136 241 V 2.173528 3.237682 242 V 2.175148 3.275861 243 V 2.200387 3.764035 244 V 2.220220 3.629033 245 V 2.259776 3.810970 246 V 2.263513 3.975455 247 V 2.285835 3.996856 248 V 2.328211 4.316106 249 V 2.350166 3.260035 250 V 2.361932 4.249911 251 V 2.364087 4.125554 252 V 2.387287 4.127047 253 V 2.424670 3.664699 254 V 2.445430 4.713986 255 V 2.445804 3.449291 256 V 2.484541 3.867941 257 V 2.510467 3.832164 258 V 2.525193 3.799846 259 V 2.613644 4.070315 260 V 2.625299 4.156064 261 V 2.638343 4.248917 262 V 2.650657 4.018948 263 V 2.653185 5.979159 264 V 2.670487 3.932797 265 V 2.708423 4.281799 266 V 2.739466 4.171156 267 V 2.744120 4.136360 268 V 2.746908 4.134119 269 V 2.765825 4.218918 270 V 2.775104 4.335391 271 V 2.798795 4.350605 272 V 2.817268 5.991447 273 V 2.857659 6.086635 274 V 2.860595 6.208556 275 V 2.879938 4.672602 276 V 2.898756 6.131414 277 V 2.915704 6.166071 278 V 2.919496 4.975930 279 V 2.961505 4.840943 280 V 2.985420 5.192790 281 V 3.051394 5.776127 282 V 3.067290 5.131406 283 V 3.094292 5.282284 284 V 3.111906 5.832675 285 V 3.124352 5.511970 286 V 3.130017 5.783038 287 V 3.154238 5.268097 288 V 3.185843 5.176091 289 V 3.205468 5.675801 290 V 3.222587 5.761332 291 V 3.245963 5.446691 292 V 3.295445 5.059092 293 V 3.318993 5.724398 294 V 3.323942 5.050633 295 V 3.326758 5.169462 296 V 3.338614 5.719630 297 V 3.342775 5.296706 298 V 3.359958 5.485819 299 V 3.368124 5.083643 300 V 3.383569 5.877263 301 V 3.385670 5.128803 302 V 3.424052 6.303376 303 V 3.444212 6.039044 304 V 3.452395 6.449314 305 V 3.458941 5.249801 306 V 3.472669 5.933270 307 V 3.482657 5.178398 308 V 3.521617 6.465740 309 V 3.526954 5.994481 310 V 3.544059 6.042275 311 V 3.556221 6.089574 312 V 3.588263 5.980645 313 V 3.594116 5.313479 314 V 3.607762 6.486992 315 V 3.617369 5.386094 316 V 3.624690 5.965042 317 V 3.636552 5.342183 318 V 3.654910 5.379945 319 V 3.682576 5.719210 320 V 3.712000 6.072094 321 V 3.721303 5.414436 322 V 3.735433 6.544276 323 V 3.789760 6.346286 324 V 3.793089 5.553732 325 V 3.820337 6.174636 326 V 3.837569 6.185167 327 V 3.849534 6.155063 328 V 3.898753 6.446083 329 V 3.927214 6.362745 330 V 3.955438 6.376980 331 V 3.975392 6.314685 332 V 4.018348 6.370527 333 V 4.060036 6.294152 334 V 4.092406 6.309002 335 V 4.101814 6.455851 336 V 4.148033 6.239467 337 V 4.160967 6.251733 338 V 4.195906 6.243920 339 V 4.214420 6.253336 340 V 4.327143 7.144905 341 V 4.353028 6.711088 342 V 4.492907 7.249450 343 V 4.554421 6.877515 344 V 4.680985 7.220539 345 V 4.825238 7.711116 346 V 4.879994 7.996187 347 V 4.943132 11.765345 348 V 5.023132 11.791864 349 V 5.061321 11.833555 350 V 5.199599 11.799341 351 V 5.285001 8.640891 352 V 5.434532 11.904759 353 V 5.522450 11.657124 354 V 5.752803 12.279663 355 V 6.021487 12.233391 356 V 6.099758 12.271340 357 V 6.742879 10.188633 358 V 6.789184 10.252870 359 V 6.856819 10.302548 360 V 6.938400 10.383545 361 V 6.975058 10.467890 362 V 6.978812 10.409763 363 V 7.024161 10.467403 364 V 7.095501 10.547196 365 V 7.114856 10.532882 366 V 7.135339 10.631601 367 V 7.207796 10.671195 368 V 7.286108 10.837328 369 V 7.330373 10.766177 370 V 7.472722 10.945751 371 V 7.552421 11.046192 372 V 23.686554 60.277433 373 V 23.943973 60.313747 374 V 23.977551 60.380407 375 V 24.023371 60.366037 376 V 24.035316 60.424130 377 V 24.099302 60.417907 378 V 24.138484 60.450791 379 V 24.182591 60.480552 380 V 24.227915 60.484612 381 V 49.914359 123.699870 382 V 49.993696 123.681437 383 V 50.059497 123.676011 Total kinetic energy from orbitals= 5.726036965566D+02 ******************************Gaussian NBO Version 3.1****************************** 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 ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C9H10O3 2-(p-tolyloxy)acetic acid Cs conformer 2 Storage needed: 444226 in NPA, 591487 in NBO (********** available) GSVD: LWork= 66662 too small for GESVD, short by 93135 words or 93135 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99930 -10.02494 2 C 1 S Val( 2S) 1.07596 -0.24264 3 C 1 S Ryd( 4S) 0.00059 0.89234 4 C 1 S Ryd( 3S) 0.00005 0.81317 5 C 1 S Ryd( 5S) 0.00000 23.07871 6 C 1 px Val( 2p) 1.14199 -0.09186 7 C 1 px Ryd( 4p) 0.00238 0.59595 8 C 1 px Ryd( 3p) 0.00023 0.24406 9 C 1 px Ryd( 5p) 0.00007 3.35843 10 C 1 py Val( 2p) 1.14727 -0.09213 11 C 1 py Ryd( 4p) 0.00217 0.56547 12 C 1 py Ryd( 3p) 0.00019 0.24018 13 C 1 py Ryd( 5p) 0.00007 3.26482 14 C 1 pz Val( 2p) 1.20670 -0.09762 15 C 1 pz Ryd( 4p) 0.00044 0.52682 16 C 1 pz Ryd( 3p) 0.00005 0.20808 17 C 1 pz Ryd( 5p) 0.00004 3.15837 18 C 1 dxy Ryd( 3d) 0.00140 1.96076 19 C 1 dxy Ryd( 4d) 0.00006 3.14310 20 C 1 dxz Ryd( 3d) 0.00037 1.57783 21 C 1 dxz Ryd( 4d) 0.00004 2.61329 22 C 1 dyz Ryd( 3d) 0.00156 1.87724 23 C 1 dyz Ryd( 4d) 0.00002 2.98588 24 C 1 dx2y2 Ryd( 3d) 0.00037 1.82469 25 C 1 dx2y2 Ryd( 4d) 0.00011 2.96259 26 C 1 dz2 Ryd( 3d) 0.00115 1.86646 27 C 1 dz2 Ryd( 4d) 0.00008 3.02996 28 C 2 S Cor( 1S) 1.99903 -10.03393 29 C 2 S Val( 2S) 0.88583 -0.13694 30 C 2 S Ryd( 3S) 0.00056 1.03431 31 C 2 S Ryd( 4S) 0.00018 1.40093 32 C 2 S Ryd( 5S) 0.00001 21.35158 33 C 2 px Val( 2p) 1.07120 -0.05335 34 C 2 px Ryd( 4p) 0.00471 1.16493 35 C 2 px Ryd( 3p) 0.00036 0.77469 36 C 2 px Ryd( 5p) 0.00012 3.46007 37 C 2 py Val( 2p) 1.07486 -0.05438 38 C 2 py Ryd( 4p) 0.00464 1.14962 39 C 2 py Ryd( 3p) 0.00041 0.78209 40 C 2 py Ryd( 5p) 0.00011 3.42921 41 C 2 pz Val( 2p) 1.01224 -0.09913 42 C 2 pz Ryd( 3p) 0.00151 0.58057 43 C 2 pz Ryd( 4p) 0.00037 0.58160 44 C 2 pz Ryd( 5p) 0.00007 2.57490 45 C 2 dxy Ryd( 3d) 0.00056 2.05642 46 C 2 dxy Ryd( 4d) 0.00082 3.69745 47 C 2 dxz Ryd( 3d) 0.00019 1.25998 48 C 2 dxz Ryd( 4d) 0.00026 3.34237 49 C 2 dyz Ryd( 3d) 0.00025 1.25718 50 C 2 dyz Ryd( 4d) 0.00023 3.36784 51 C 2 dx2y2 Ryd( 3d) 0.00071 1.89262 52 C 2 dx2y2 Ryd( 4d) 0.00093 3.79699 53 C 2 dz2 Ryd( 3d) 0.00106 1.79541 54 C 2 dz2 Ryd( 4d) 0.00007 3.49471 55 C 3 S Cor( 1S) 1.99905 -10.02604 56 C 3 S Val( 2S) 0.93754 -0.15446 57 C 3 S Ryd( 3S) 0.00100 1.43349 58 C 3 S Ryd( 4S) 0.00010 1.73434 59 C 3 S Ryd( 5S) 0.00001 20.44420 60 C 3 px Val( 2p) 1.07125 -0.04705 61 C 3 px Ryd( 4p) 0.00376 0.87437 62 C 3 px Ryd( 3p) 0.00039 0.63527 63 C 3 px Ryd( 5p) 0.00014 3.44440 64 C 3 py Val( 2p) 1.16108 -0.05466 65 C 3 py Ryd( 4p) 0.00610 1.21665 66 C 3 py Ryd( 3p) 0.00023 0.44696 67 C 3 py Ryd( 5p) 0.00008 3.48335 68 C 3 pz Val( 2p) 0.99457 -0.10859 69 C 3 pz Ryd( 4p) 0.00083 0.53271 70 C 3 pz Ryd( 3p) 0.00050 0.31688 71 C 3 pz Ryd( 5p) 0.00001 2.80981 72 C 3 dxy Ryd( 3d) 0.00086 2.18465 73 C 3 dxy Ryd( 4d) 0.00039 3.63109 74 C 3 dxz Ryd( 3d) 0.00028 1.44497 75 C 3 dxz Ryd( 4d) 0.00012 3.07542 76 C 3 dyz Ryd( 3d) 0.00041 1.34581 77 C 3 dyz Ryd( 4d) 0.00008 2.97468 78 C 3 dx2y2 Ryd( 3d) 0.00075 2.13493 79 C 3 dx2y2 Ryd( 4d) 0.00079 3.61821 80 C 3 dz2 Ryd( 3d) 0.00136 1.85560 81 C 3 dz2 Ryd( 4d) 0.00006 3.32973 82 C 4 S Cor( 1S) 1.99905 -10.02537 83 C 4 S Val( 2S) 0.94597 -0.16243 84 C 4 S Ryd( 3S) 0.00147 1.31191 85 C 4 S Ryd( 4S) 0.00006 1.52019 86 C 4 S Ryd( 5S) 0.00001 20.71799 87 C 4 px Val( 2p) 1.17943 -0.06016 88 C 4 px Ryd( 4p) 0.00617 1.28371 89 C 4 px Ryd( 3p) 0.00021 0.51526 90 C 4 px Ryd( 5p) 0.00010 3.32187 91 C 4 py Val( 2p) 1.05992 -0.05226 92 C 4 py Ryd( 4p) 0.00457 1.00251 93 C 4 py Ryd( 3p) 0.00030 0.74886 94 C 4 py Ryd( 5p) 0.00017 3.15648 95 C 4 pz Val( 2p) 1.02341 -0.10986 96 C 4 pz Ryd( 4p) 0.00109 0.55443 97 C 4 pz Ryd( 3p) 0.00044 0.38119 98 C 4 pz Ryd( 5p) 0.00002 2.71796 99 C 4 dxy Ryd( 3d) 0.00066 2.16071 100 C 4 dxy Ryd( 4d) 0.00038 3.68303 101 C 4 dxz Ryd( 3d) 0.00051 1.23509 102 C 4 dxz Ryd( 4d) 0.00007 3.08222 103 C 4 dyz Ryd( 3d) 0.00024 1.33587 104 C 4 dyz Ryd( 4d) 0.00012 3.16085 105 C 4 dx2y2 Ryd( 3d) 0.00093 2.15235 106 C 4 dx2y2 Ryd( 4d) 0.00072 3.69199 107 C 4 dz2 Ryd( 3d) 0.00159 1.82190 108 C 4 dz2 Ryd( 4d) 0.00005 3.40885 109 C 5 S Cor( 1S) 1.99875 -10.10465 110 C 5 S Val( 2S) 0.82530 -0.13424 111 C 5 S Ryd( 3S) 0.00069 1.30755 112 C 5 S Ryd( 4S) 0.00006 4.47342 113 C 5 S Ryd( 5S) 0.00002 17.35701 114 C 5 px Val( 2p) 0.90533 -0.03969 115 C 5 px Ryd( 4p) 0.00835 1.26809 116 C 5 px Ryd( 3p) 0.00016 0.75151 117 C 5 px Ryd( 5p) 0.00012 3.18766 118 C 5 py Val( 2p) 0.94081 -0.05564 119 C 5 py Ryd( 4p) 0.00411 1.30911 120 C 5 py Ryd( 3p) 0.00017 0.71068 121 C 5 py Ryd( 5p) 0.00013 3.20995 122 C 5 pz Val( 2p) 0.99553 -0.12170 123 C 5 pz Ryd( 4p) 0.00071 0.62636 124 C 5 pz Ryd( 3p) 0.00023 0.47871 125 C 5 pz Ryd( 5p) 0.00005 2.70654 126 C 5 dxy Ryd( 3d) 0.00108 2.74990 127 C 5 dxy Ryd( 4d) 0.00069 3.48063 128 C 5 dxz Ryd( 3d) 0.00081 2.07088 129 C 5 dxz Ryd( 4d) 0.00010 2.55014 130 C 5 dyz Ryd( 3d) 0.00086 2.05976 131 C 5 dyz Ryd( 4d) 0.00007 2.50034 132 C 5 dx2y2 Ryd( 3d) 0.00080 2.73047 133 C 5 dx2y2 Ryd( 4d) 0.00061 3.64377 134 C 5 dz2 Ryd( 3d) 0.00088 2.45432 135 C 5 dz2 Ryd( 4d) 0.00046 2.90468 136 C 6 S Cor( 1S) 1.99904 -10.03117 137 C 6 S Val( 2S) 0.94337 -0.16737 138 C 6 S Ryd( 3S) 0.00125 1.32143 139 C 6 S Ryd( 4S) 0.00009 1.76050 140 C 6 S Ryd( 5S) 0.00001 20.53834 141 C 6 px Val( 2p) 1.07778 -0.06186 142 C 6 px Ryd( 4p) 0.00364 1.02627 143 C 6 px Ryd( 3p) 0.00036 0.85825 144 C 6 px Ryd( 5p) 0.00019 3.29578 145 C 6 py Val( 2p) 1.17322 -0.06577 146 C 6 py Ryd( 4p) 0.00435 1.25619 147 C 6 py Ryd( 3p) 0.00040 0.59281 148 C 6 py Ryd( 5p) 0.00009 3.40597 149 C 6 pz Val( 2p) 1.07420 -0.12005 150 C 6 pz Ryd( 4p) 0.00173 0.50414 151 C 6 pz Ryd( 3p) 0.00064 0.39357 152 C 6 pz Ryd( 5p) 0.00003 2.77756 153 C 6 dxy Ryd( 3d) 0.00067 2.22819 154 C 6 dxy Ryd( 4d) 0.00038 3.64532 155 C 6 dxz Ryd( 3d) 0.00039 1.41968 156 C 6 dxz Ryd( 4d) 0.00008 3.09312 157 C 6 dyz Ryd( 3d) 0.00034 1.31606 158 C 6 dyz Ryd( 4d) 0.00009 3.00868 159 C 6 dx2y2 Ryd( 3d) 0.00095 2.21453 160 C 6 dx2y2 Ryd( 4d) 0.00070 3.64364 161 C 6 dz2 Ryd( 3d) 0.00148 1.89491 162 C 6 dz2 Ryd( 4d) 0.00005 3.35798 163 C 7 S Cor( 1S) 1.99905 -10.02707 164 C 7 S Val( 2S) 0.93486 -0.15448 165 C 7 S Ryd( 4S) 0.00122 1.41102 166 C 7 S Ryd( 3S) 0.00009 1.26223 167 C 7 S Ryd( 5S) 0.00001 20.79227 168 C 7 px Val( 2p) 1.15547 -0.05499 169 C 7 px Ryd( 4p) 0.00613 1.19106 170 C 7 px Ryd( 3p) 0.00028 0.53512 171 C 7 px Ryd( 5p) 0.00009 3.43572 172 C 7 py Val( 2p) 1.07221 -0.04812 173 C 7 py Ryd( 4p) 0.00418 0.85147 174 C 7 py Ryd( 3p) 0.00033 0.67413 175 C 7 py Ryd( 5p) 0.00013 3.39324 176 C 7 pz Val( 2p) 1.00294 -0.10968 177 C 7 pz Ryd( 4p) 0.00101 0.51135 178 C 7 pz Ryd( 3p) 0.00045 0.34304 179 C 7 pz Ryd( 5p) 0.00003 2.79103 180 C 7 dxy Ryd( 3d) 0.00089 2.21863 181 C 7 dxy Ryd( 4d) 0.00039 3.63752 182 C 7 dxz Ryd( 3d) 0.00030 1.35812 183 C 7 dxz Ryd( 4d) 0.00008 2.94445 184 C 7 dyz Ryd( 3d) 0.00028 1.45857 185 C 7 dyz Ryd( 4d) 0.00013 3.05746 186 C 7 dx2y2 Ryd( 3d) 0.00075 2.17785 187 C 7 dx2y2 Ryd( 4d) 0.00075 3.61720 188 C 7 dz2 Ryd( 3d) 0.00139 1.89956 189 C 7 dz2 Ryd( 4d) 0.00007 3.32741 190 H 8 S Val( 1S) 0.79649 0.04412 191 H 8 S Ryd( 2S) 0.00075 1.26928 192 H 8 S Ryd( 3S) 0.00014 1.83409 193 H 8 px Ryd( 2p) 0.00039 2.88679 194 H 8 py Ryd( 2p) 0.00007 2.63523 195 H 8 pz Ryd( 2p) 0.00020 1.93728 196 H 9 S Val( 1S) 0.78996 0.03629 197 H 9 S Ryd( 2S) 0.00087 1.17225 198 H 9 S Ryd( 3S) 0.00015 1.82788 199 H 9 px Ryd( 2p) 0.00009 2.64746 200 H 9 py Ryd( 2p) 0.00036 2.91029 201 H 9 pz Ryd( 2p) 0.00025 1.95524 202 O 10 S Cor( 1S) 1.99969 -18.96114 203 O 10 S Val( 2S) 1.58409 -0.87295 204 O 10 S Ryd( 4S) 0.00263 1.47825 205 O 10 S Ryd( 3S) 0.00004 1.15952 206 O 10 S Ryd( 5S) 0.00000 49.45960 207 O 10 px Val( 2p) 1.69314 -0.34068 208 O 10 px Ryd( 3p) 0.00415 0.74587 209 O 10 px Ryd( 4p) 0.00083 0.91307 210 O 10 px Ryd( 5p) 0.00007 5.10746 211 O 10 py Val( 2p) 1.38493 -0.31736 212 O 10 py Ryd( 4p) 0.00207 1.36217 213 O 10 py Ryd( 3p) 0.00066 1.01366 214 O 10 py Ryd( 5p) 0.00005 4.76873 215 O 10 pz Val( 2p) 1.85037 -0.32340 216 O 10 pz Ryd( 3p) 0.00341 0.57759 217 O 10 pz Ryd( 4p) 0.00047 0.77816 218 O 10 pz Ryd( 5p) 0.00001 4.95078 219 O 10 dxy Ryd( 3d) 0.00311 2.17183 220 O 10 dxy Ryd( 4d) 0.00005 7.14504 221 O 10 dxz Ryd( 3d) 0.00228 1.74275 222 O 10 dxz Ryd( 4d) 0.00002 6.88578 223 O 10 dyz Ryd( 3d) 0.00025 1.78058 224 O 10 dyz Ryd( 4d) 0.00008 6.92903 225 O 10 dx2y2 Ryd( 3d) 0.00294 2.19265 226 O 10 dx2y2 Ryd( 4d) 0.00008 7.16074 227 O 10 dz2 Ryd( 3d) 0.00206 1.85042 228 O 10 dz2 Ryd( 4d) 0.00001 6.92190 229 C 11 S Cor( 1S) 1.99909 -10.13437 230 C 11 S Val( 2S) 1.03299 -0.27651 231 C 11 S Ryd( 3S) 0.00349 1.12343 232 C 11 S Ryd( 4S) 0.00009 1.39771 233 C 11 S Ryd( 5S) 0.00001 22.93200 234 C 11 px Val( 2p) 1.11361 -0.14494 235 C 11 px Ryd( 4p) 0.00314 0.96589 236 C 11 px Ryd( 3p) 0.00025 0.71707 237 C 11 px Ryd( 5p) 0.00008 2.56522 238 C 11 py Val( 2p) 0.75646 -0.09582 239 C 11 py Ryd( 4p) 0.00436 0.94270 240 C 11 py Ryd( 3p) 0.00031 0.66963 241 C 11 py Ryd( 5p) 0.00017 2.83735 242 C 11 pz Val( 2p) 1.20045 -0.14005 243 C 11 pz Ryd( 4p) 0.00058 0.76018 244 C 11 pz Ryd( 3p) 0.00052 0.47039 245 C 11 pz Ryd( 5p) 0.00011 2.72344 246 C 11 dxy Ryd( 3d) 0.00198 1.92387 247 C 11 dxy Ryd( 4d) 0.00034 3.30440 248 C 11 dxz Ryd( 3d) 0.00073 1.63170 249 C 11 dxz Ryd( 4d) 0.00019 3.01511 250 C 11 dyz Ryd( 3d) 0.00217 1.51079 251 C 11 dyz Ryd( 4d) 0.00013 2.76348 252 C 11 dx2y2 Ryd( 3d) 0.00165 1.87720 253 C 11 dx2y2 Ryd( 4d) 0.00023 3.33347 254 C 11 dz2 Ryd( 3d) 0.00122 1.85172 255 C 11 dz2 Ryd( 4d) 0.00010 3.23664 256 C 12 S Cor( 1S) 1.99950 -10.21107 257 C 12 S Val( 2S) 0.78175 -0.16812 258 C 12 S Ryd( 3S) 0.00485 0.84178 259 C 12 S Ryd( 4S) 0.00017 0.87278 260 C 12 S Ryd( 5S) 0.00006 22.19396 261 C 12 px Val( 2p) 0.86843 -0.04559 262 C 12 px Ryd( 4p) 0.01531 1.27936 263 C 12 px Ryd( 3p) 0.00072 0.44999 264 C 12 px Ryd( 5p) 0.00016 2.21752 265 C 12 py Val( 2p) 0.76192 -0.06565 266 C 12 py Ryd( 4p) 0.00847 1.16648 267 C 12 py Ryd( 3p) 0.00050 0.42659 268 C 12 py Ryd( 5p) 0.00017 2.52492 269 C 12 pz Val( 2p) 0.74664 -0.14820 270 C 12 pz Ryd( 4p) 0.00123 0.80233 271 C 12 pz Ryd( 3p) 0.00048 0.30766 272 C 12 pz Ryd( 5p) 0.00015 2.34642 273 C 12 dxy Ryd( 4d) 0.00182 3.35200 274 C 12 dxy Ryd( 3d) 0.00007 3.21489 275 C 12 dxz Ryd( 4d) 0.00133 2.74420 276 C 12 dxz Ryd( 3d) 0.00006 2.53512 277 C 12 dyz Ryd( 4d) 0.00117 2.68081 278 C 12 dyz Ryd( 3d) 0.00006 2.38793 279 C 12 dx2y2 Ryd( 4d) 0.00175 3.44481 280 C 12 dx2y2 Ryd( 3d) 0.00009 3.17904 281 C 12 dz2 Ryd( 4d) 0.00032 2.88055 282 C 12 dz2 Ryd( 3d) 0.00018 2.81139 283 O 13 S Cor( 1S) 1.99975 -18.97811 284 O 13 S Val( 2S) 1.68680 -0.96196 285 O 13 S Ryd( 3S) 0.00066 1.30509 286 O 13 S Ryd( 4S) 0.00009 2.38523 287 O 13 S Ryd( 5S) 0.00000 49.13594 288 O 13 px Val( 2p) 1.69207 -0.35758 289 O 13 px Ryd( 3p) 0.00180 0.64424 290 O 13 px Ryd( 4p) 0.00013 1.42070 291 O 13 px Ryd( 5p) 0.00004 4.96426 292 O 13 py Val( 2p) 1.47445 -0.35505 293 O 13 py Ryd( 3p) 0.00183 0.49650 294 O 13 py Ryd( 4p) 0.00019 1.40738 295 O 13 py Ryd( 5p) 0.00007 4.91738 296 O 13 pz Val( 2p) 1.83034 -0.35714 297 O 13 pz Ryd( 3p) 0.00125 0.44346 298 O 13 pz Ryd( 4p) 0.00006 1.16615 299 O 13 pz Ryd( 5p) 0.00001 4.60272 300 O 13 dxy Ryd( 3d) 0.00380 1.85673 301 O 13 dxy Ryd( 4d) 0.00007 6.93661 302 O 13 dxz Ryd( 3d) 0.00272 1.39560 303 O 13 dxz Ryd( 4d) 0.00001 6.68960 304 O 13 dyz Ryd( 3d) 0.00165 1.50104 305 O 13 dyz Ryd( 4d) 0.00003 6.77038 306 O 13 dx2y2 Ryd( 3d) 0.00556 1.87886 307 O 13 dx2y2 Ryd( 4d) 0.00004 6.96138 308 O 13 dz2 Ryd( 3d) 0.00324 1.69053 309 O 13 dz2 Ryd( 4d) 0.00000 6.81943 310 H 14 S Val( 1S) 0.50297 0.07390 311 H 14 S Ryd( 2S) 0.00153 1.08546 312 H 14 S Ryd( 3S) 0.00044 1.68861 313 H 14 px Ryd( 2p) 0.00032 2.64974 314 H 14 py Ryd( 2p) 0.00034 2.24104 315 H 14 pz Ryd( 2p) 0.00062 1.87020 316 O 15 S Cor( 1S) 1.99972 -18.85698 317 O 15 S Val( 2S) 1.70059 -0.91373 318 O 15 S Ryd( 4S) 0.00169 1.60759 319 O 15 S Ryd( 3S) 0.00014 1.24522 320 O 15 S Ryd( 5S) 0.00000 49.55491 321 O 15 px Val( 2p) 1.60945 -0.31774 322 O 15 px Ryd( 3p) 0.00106 0.70937 323 O 15 px Ryd( 4p) 0.00008 1.13922 324 O 15 px Ryd( 5p) 0.00007 5.48144 325 O 15 py Val( 2p) 1.79662 -0.28599 326 O 15 py Ryd( 3p) 0.00410 0.75098 327 O 15 py Ryd( 4p) 0.00012 0.97415 328 O 15 py Ryd( 5p) 0.00002 5.13758 329 O 15 pz Val( 2p) 1.43895 -0.26967 330 O 15 pz Ryd( 3p) 0.00081 0.62302 331 O 15 pz Ryd( 4p) 0.00010 0.86849 332 O 15 pz Ryd( 5p) 0.00001 4.93609 333 O 15 dxy Ryd( 3d) 0.00703 1.87067 334 O 15 dxy Ryd( 4d) 0.00006 6.96927 335 O 15 dxz Ryd( 3d) 0.00543 1.59074 336 O 15 dxz Ryd( 4d) 0.00004 6.85105 337 O 15 dyz Ryd( 3d) 0.00104 1.50264 338 O 15 dyz Ryd( 4d) 0.00001 6.74610 339 O 15 dx2y2 Ryd( 3d) 0.00654 1.93205 340 O 15 dx2y2 Ryd( 4d) 0.00005 6.97382 341 O 15 dz2 Ryd( 3d) 0.00228 1.69099 342 O 15 dz2 Ryd( 4d) 0.00001 6.84045 343 H 16 S Val( 1S) 0.79667 -0.01175 344 H 16 S Ryd( 2S) 0.00177 0.64738 345 H 16 S Ryd( 3S) 0.00017 2.27506 346 H 16 px Ryd( 2p) 0.00017 2.31637 347 H 16 py Ryd( 2p) 0.00016 2.31612 348 H 16 pz Ryd( 2p) 0.00020 2.54476 349 H 17 S Val( 1S) 0.79667 -0.01175 350 H 17 S Ryd( 2S) 0.00177 0.64738 351 H 17 S Ryd( 3S) 0.00017 2.27506 352 H 17 px Ryd( 2p) 0.00017 2.31637 353 H 17 py Ryd( 2p) 0.00016 2.31612 354 H 17 pz Ryd( 2p) 0.00020 2.54476 355 H 18 S Val( 1S) 0.77714 0.05209 356 H 18 S Ryd( 2S) 0.00085 1.43309 357 H 18 S Ryd( 3S) 0.00014 1.64452 358 H 18 px Ryd( 2p) 0.00040 2.90826 359 H 18 py Ryd( 2p) 0.00006 2.63991 360 H 18 pz Ryd( 2p) 0.00021 1.96188 361 H 19 S Val( 1S) 0.79486 0.04602 362 H 19 S Ryd( 2S) 0.00061 1.27425 363 H 19 S Ryd( 3S) 0.00014 1.81269 364 H 19 px Ryd( 2p) 0.00008 2.63044 365 H 19 py Ryd( 2p) 0.00039 2.89649 366 H 19 pz Ryd( 2p) 0.00019 1.93787 367 H 20 S Val( 1S) 0.79520 0.03165 368 H 20 S Ryd( 2S) 0.00073 0.76171 369 H 20 S Ryd( 3S) 0.00009 2.03039 370 H 20 px Ryd( 2p) 0.00023 2.76056 371 H 20 py Ryd( 2p) 0.00011 2.21923 372 H 20 pz Ryd( 2p) 0.00010 1.93291 373 H 21 S Val( 1S) 0.79017 0.03110 374 H 21 S Ryd( 2S) 0.00079 0.63641 375 H 21 S Ryd( 3S) 0.00009 2.20460 376 H 21 px Ryd( 2p) 0.00011 2.03550 377 H 21 py Ryd( 2p) 0.00016 2.32391 378 H 21 pz Ryd( 2p) 0.00019 2.51546 379 H 22 S Val( 1S) 0.79017 0.03110 380 H 22 S Ryd( 2S) 0.00079 0.63641 381 H 22 S Ryd( 3S) 0.00009 2.20460 382 H 22 px Ryd( 2p) 0.00011 2.03550 383 H 22 py Ryd( 2p) 0.00016 2.32391 384 H 22 pz Ryd( 2p) 0.00019 2.51546 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: Population inversion found on atom C 1 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 10 Population inversion found on atom C 11 Population inversion found on atom C 12 Population inversion found on atom O 15 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.58264 1.99930 4.57191 0.01143 6.58264 C 2 -0.06127 1.99903 4.04412 0.01813 6.06127 C 3 -0.18173 1.99905 4.16443 0.01825 6.18173 C 4 -0.22766 1.99905 4.20873 0.01988 6.22766 C 5 0.31310 1.99875 3.66698 0.02117 5.68690 C 6 -0.28550 1.99904 4.26857 0.01790 6.28550 C 7 -0.18352 1.99905 4.16548 0.01899 6.18352 H 8 0.20196 0.00000 0.79649 0.00155 0.79804 H 9 0.20832 0.00000 0.78996 0.00173 0.79168 O 10 -0.53748 1.99969 6.51253 0.02525 8.53748 C 11 -0.12445 1.99909 4.10351 0.02185 6.12445 C 12 0.80264 1.99950 3.15874 0.03912 5.19736 O 13 -0.70666 1.99975 6.68366 0.02326 8.70666 H 14 0.49378 0.00000 0.50297 0.00325 0.50622 O 15 -0.57602 1.99972 6.54562 0.03068 8.57602 H 16 0.20085 0.00000 0.79667 0.00247 0.79915 H 17 0.20085 0.00000 0.79667 0.00247 0.79915 H 18 0.22121 0.00000 0.77714 0.00166 0.77879 H 19 0.20374 0.00000 0.79486 0.00141 0.79626 H 20 0.20354 0.00000 0.79520 0.00126 0.79646 H 21 0.20848 0.00000 0.79017 0.00134 0.79152 H 22 0.20848 0.00000 0.79017 0.00134 0.79152 ======================================================================= * Total * -0.00000 23.99102 63.72458 0.28440 88.00000 Natural Population -------------------------------------------------------- Core 23.99102 ( 99.9626% of 24) Valence 63.72458 ( 99.5697% of 64) Natural Minimal Basis 87.71560 ( 99.6768% of 88) Natural Rydberg Basis 0.28440 ( 0.3232% of 88) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.08)2p( 3.50) C 2 [core]2S( 0.89)2p( 3.16)4p( 0.01) C 3 [core]2S( 0.94)2p( 3.23)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.26)4p( 0.01) C 5 [core]2S( 0.83)2p( 2.84)4p( 0.01) C 6 [core]2S( 0.94)2p( 3.33)4p( 0.01) C 7 [core]2S( 0.93)2p( 3.23)4p( 0.01) H 8 1S( 0.80) H 9 1S( 0.79) O 10 [core]2S( 1.58)2p( 4.93)3p( 0.01)3d( 0.01) C 11 [core]2S( 1.03)2p( 3.07)3d( 0.01)4p( 0.01) C 12 [core]2S( 0.78)2p( 2.38)4p( 0.03)4d( 0.01) O 13 [core]2S( 1.69)2p( 5.00)3d( 0.02) H 14 1S( 0.50) O 15 [core]2S( 1.70)2p( 4.85)3p( 0.01)3d( 0.02) H 16 1S( 0.80) H 17 1S( 0.80) H 18 1S( 0.78) H 19 1S( 0.79) H 20 1S( 0.80) H 21 1S( 0.79) H 22 1S( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 83.91428 4.08572 12 25 0 7 7 5 0.48 2(2) 1.90 83.91428 4.08572 12 25 0 7 7 5 0.48 3(1) 1.80 84.11135 3.88865 12 23 0 9 3 5 0.48 4(2) 1.80 84.11135 3.88865 12 23 0 9 3 5 0.48 5(1) 1.70 84.79736 3.20264 12 24 0 8 2 5 0.43 6(2) 1.70 84.79736 3.20264 12 24 0 8 2 5 0.43 7(1) 1.60 86.07233 1.92767 12 26 0 6 0 5 0.41 8(2) 1.60 85.92914 2.07086 12 26 0 6 0 5 0.48 9(3) 1.60 85.40816 2.59184 12 25 0 7 1 5 0.43 10(4) 1.60 86.07233 1.92767 12 26 0 6 0 5 0.41 11(1) 1.50 84.65862 3.34138 12 25 0 7 1 7 0.97 12(2) 1.50 86.07233 1.92767 12 26 0 6 0 5 0.41 13(3) 1.50 85.92914 2.07086 12 26 0 6 0 5 0.48 14(4) 1.50 85.40816 2.59184 12 25 0 7 1 5 0.43 15(5) 1.50 86.07233 1.92767 12 26 0 6 0 5 0.41 16(1) 1.60 86.07233 1.92767 12 26 0 6 0 5 0.41 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 23.99103 ( 99.963% of 24) Valence Lewis 62.08130 ( 97.002% of 64) ================== ============================ Total Lewis 86.07233 ( 97.809% of 88) ----------------------------------------------------- Valence non-Lewis 1.76045 ( 2.001% of 88) Rydberg non-Lewis 0.16722 ( 0.190% of 88) ================== ============================ Total non-Lewis 1.92767 ( 2.191% of 88) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98252) BD ( 1) C 1 - C 2 ( 49.03%) 0.7002* C 1 s( 30.56%)p 2.27( 69.34%)d 0.00( 0.10%) 0.0003 0.5525 0.0183 0.0018 0.0001 0.5854 -0.0073 -0.0116 -0.0013 -0.5919 0.0081 0.0103 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0272 0.0010 -0.0000 0.0000 -0.0000 -0.0000 -0.0009 0.0005 -0.0162 0.0006 ( 50.97%) 0.7139* C 2 s( 31.53%)p 2.17( 68.43%)d 0.00( 0.05%) -0.0001 0.5615 0.0024 -0.0035 -0.0009 -0.5834 -0.0018 0.0051 0.0021 0.5864 0.0053 -0.0056 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0062 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0000 -0.0157 0.0004 2. (1.98944) BD ( 1) C 1 - H 20 ( 60.14%) 0.7755* C 1 s( 23.39%)p 3.27( 76.53%)d 0.00( 0.08%) 0.0001 -0.4836 0.0040 0.0008 0.0001 0.8039 -0.0007 0.0051 -0.0006 0.3445 0.0185 -0.0017 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0204 -0.0025 0.0000 -0.0000 0.0000 0.0000 -0.0117 -0.0038 0.0153 0.0002 ( 39.86%) 0.6313* H 20 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0005 -0.0003 -0.0143 -0.0061 0.0000 3. (1.98055) BD ( 1) C 1 - H 21 ( 60.38%) 0.7771* C 1 s( 23.03%)p 3.34( 76.88%)d 0.00( 0.09%) -0.0001 0.4798 -0.0066 -0.0003 0.0000 0.0681 0.0151 -0.0011 0.0002 0.5144 -0.0047 0.0025 -0.0006 0.7066 0.0053 0.0033 0.0020 0.0029 0.0015 0.0059 -0.0011 0.0244 0.0011 -0.0062 -0.0015 0.0144 0.0020 ( 39.62%) 0.6294* H 21 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 0.0000 -0.0007 -0.0091 -0.0122 4. (1.98055) BD ( 1) C 1 - H 22 ( 60.38%) 0.7771* C 1 s( 23.03%)p 3.34( 76.88%)d 0.00( 0.09%) -0.0001 0.4798 -0.0066 -0.0003 0.0000 0.0681 0.0151 -0.0011 0.0002 0.5144 -0.0047 0.0025 -0.0006 -0.7066 -0.0053 -0.0033 -0.0020 0.0029 0.0015 -0.0059 0.0011 -0.0244 -0.0011 -0.0062 -0.0015 0.0144 0.0020 ( 39.62%) 0.6294* H 22 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 0.0000 -0.0007 -0.0091 0.0122 5. (1.97308) BD ( 1) C 2 - C 3 ( 50.49%) 0.7106* C 2 s( 33.77%)p 1.96( 66.15%)d 0.00( 0.08%) 0.0000 0.5811 -0.0015 0.0008 0.0004 0.7821 -0.0005 -0.0089 -0.0016 0.2217 -0.0232 -0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 0.0033 0.0079 0.0000 0.0000 0.0000 0.0000 0.0128 0.0124 -0.0191 -0.0010 ( 49.51%) 0.7036* C 3 s( 36.11%)p 1.77( 63.78%)d 0.00( 0.11%) 0.0001 0.6009 -0.0059 0.0012 0.0005 -0.7792 0.0174 0.0137 -0.0005 -0.1719 -0.0246 0.0068 -0.0031 0.0000 0.0000 0.0000 0.0000 0.0145 0.0017 0.0000 0.0000 0.0000 0.0000 0.0122 0.0100 -0.0248 0.0032 6. (1.97394) BD ( 1) C 2 - C 7 ( 50.48%) 0.7105* C 2 s( 34.59%)p 1.89( 65.34%)d 0.00( 0.07%) 0.0000 0.5881 -0.0023 0.0026 0.0005 -0.2164 0.0240 0.0010 -0.0005 -0.7784 0.0013 0.0085 0.0012 0.0000 0.0000 0.0000 0.0000 0.0034 0.0078 0.0000 0.0000 0.0000 0.0000 -0.0136 -0.0125 -0.0162 -0.0025 ( 49.52%) 0.7037* C 7 s( 36.64%)p 1.73( 63.25%)d 0.00( 0.11%) 0.0001 0.6053 -0.0045 0.0016 0.0011 0.1702 0.0254 -0.0070 0.0037 0.7761 -0.0193 -0.0122 0.0010 0.0000 0.0000 0.0000 0.0000 0.0143 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0129 -0.0099 -0.0249 0.0031 7. (1.67937) BD ( 2) C 2 - C 7 ( 50.34%) 0.7095* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0102 0.0176 0.0065 0.0000 0.0000 0.0079 -0.0012 -0.0149 -0.0087 0.0000 0.0000 0.0000 0.0000 ( 49.66%) 0.7047* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0157 0.0195 0.0025 0.0000 0.0000 0.0108 0.0025 0.0130 0.0041 0.0000 0.0000 0.0000 0.0000 8. (1.97487) BD ( 1) C 3 - C 4 ( 49.76%) 0.7054* C 3 s( 35.81%)p 1.79( 64.07%)d 0.00( 0.12%) -0.0000 0.5983 -0.0151 -0.0017 0.0002 0.5823 -0.0400 -0.0052 -0.0000 -0.5473 -0.0173 0.0112 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0184 -0.0102 0.0000 0.0000 0.0000 0.0000 -0.0063 0.0022 -0.0262 0.0042 ( 50.24%) 0.7088* C 4 s( 36.75%)p 1.72( 63.15%)d 0.00( 0.10%) -0.0001 0.6059 -0.0192 -0.0004 -0.0008 -0.5484 -0.0162 0.0116 -0.0022 0.5733 -0.0403 -0.0055 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0143 -0.0118 0.0000 0.0000 0.0000 0.0000 0.0080 -0.0012 -0.0247 0.0019 9. (1.71056) BD ( 2) C 3 - C 4 ( 48.96%) 0.6997* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0176 0.0215 0.0015 -0.0000 -0.0000 0.0033 0.0045 -0.0158 -0.0052 0.0000 0.0000 0.0000 0.0000 ( 51.04%) 0.7144* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9994 0.0194 0.0204 0.0011 -0.0000 0.0000 -0.0181 -0.0050 -0.0016 0.0058 0.0000 -0.0000 0.0000 0.0000 10. (1.97854) BD ( 1) C 3 - H 19 ( 60.24%) 0.7762* C 3 s( 27.93%)p 2.58( 72.02%)d 0.00( 0.04%) -0.0004 0.5282 0.0174 0.0003 -0.0008 0.2265 -0.0022 0.0002 0.0001 0.8178 0.0133 0.0006 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0063 0.0068 0.0000 0.0000 0.0000 0.0000 -0.0116 -0.0100 -0.0096 -0.0029 ( 39.76%) 0.6305* H 19 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0008 -0.0059 -0.0198 0.0000 11. (1.97160) BD ( 1) C 4 - C 5 ( 49.22%) 0.7015* C 4 s( 34.32%)p 1.91( 65.54%)d 0.00( 0.14%) 0.0002 0.5858 -0.0070 -0.0002 0.0015 -0.1774 -0.0284 0.0055 -0.0037 -0.7890 0.0224 0.0100 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0142 0.0041 0.0000 0.0000 0.0000 0.0000 -0.0162 -0.0094 -0.0283 0.0033 ( 50.78%) 0.7126* C 5 s( 36.95%)p 1.70( 62.99%)d 0.00( 0.06%) -0.0002 0.6079 0.0004 -0.0003 -0.0002 0.2338 -0.0332 0.0000 0.0003 0.7575 0.0179 -0.0074 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0116 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0126 0.0069 -0.0144 -0.0059 12. (1.97644) BD ( 1) C 4 - H 18 ( 61.06%) 0.7814* C 4 s( 28.80%)p 2.47( 71.16%)d 0.00( 0.04%) -0.0003 0.5362 0.0211 0.0003 -0.0006 0.8158 0.0102 -0.0009 -0.0042 0.2144 0.0016 0.0035 0.0011 0.0000 0.0000 0.0000 0.0000 0.0020 0.0064 0.0000 0.0000 0.0000 0.0000 0.0117 0.0104 -0.0115 -0.0021 ( 38.94%) 0.6240* H 18 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0015 0.0006 -0.0205 -0.0039 0.0000 13. (1.97711) BD ( 1) C 5 - C 6 ( 50.29%) 0.7092* C 5 s( 38.64%)p 1.59( 61.30%)d 0.00( 0.06%) 0.0001 0.6216 0.0047 -0.0003 -0.0000 -0.7338 -0.0014 0.0055 0.0003 -0.2729 0.0093 0.0024 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0127 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0111 -0.0075 -0.0136 -0.0051 ( 49.71%) 0.7050* C 6 s( 34.66%)p 1.88( 65.21%)d 0.00( 0.13%) 0.0000 0.5887 0.0047 0.0008 0.0018 0.7890 -0.0195 -0.0112 0.0015 0.1687 0.0218 -0.0070 0.0029 0.0000 0.0000 0.0000 0.0000 0.0134 0.0031 0.0000 0.0000 0.0000 0.0000 0.0168 0.0090 -0.0273 0.0038 14. (1.68406) BD ( 2) C 5 - C 6 ( 46.93%) 0.6851* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9997 0.0125 0.0122 0.0062 -0.0000 0.0000 -0.0184 0.0002 0.0030 0.0025 0.0000 0.0000 -0.0000 -0.0000 ( 53.07%) 0.7285* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9995 0.0201 0.0147 0.0034 -0.0000 -0.0000 0.0162 0.0011 0.0118 0.0023 0.0000 -0.0000 0.0000 -0.0000 15. (1.98972) BD ( 1) C 5 - O 10 ( 31.85%) 0.5643* C 5 s( 24.16%)p 3.13( 75.72%)d 0.01( 0.12%) -0.0002 0.4914 -0.0129 0.0011 0.0001 0.6363 -0.0394 -0.0011 -0.0047 -0.5922 0.0021 0.0023 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0266 0.0128 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0066 -0.0158 0.0066 ( 68.15%) 0.8255* O 10 s( 33.17%)p 2.01( 66.63%)d 0.01( 0.20%) -0.0001 0.5759 -0.0062 0.0027 -0.0002 -0.6357 0.0013 0.0061 0.0035 0.5118 -0.0112 -0.0054 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0296 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0227 0.0011 -0.0250 0.0001 16. (1.97269) BD ( 1) C 6 - C 7 ( 50.51%) 0.7107* C 6 s( 36.45%)p 1.74( 63.44%)d 0.00( 0.11%) -0.0001 0.6034 0.0183 -0.0013 -0.0009 -0.5690 0.0387 0.0036 0.0003 0.5557 0.0118 -0.0121 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.0109 0.0000 0.0000 0.0000 0.0000 -0.0077 0.0017 -0.0256 0.0036 ( 49.49%) 0.7035* C 7 s( 35.37%)p 1.82( 64.51%)d 0.00( 0.12%) 0.0000 0.5944 -0.0188 -0.0018 -0.0003 0.5492 0.0173 -0.0118 0.0026 -0.5842 0.0416 0.0053 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0177 -0.0098 0.0000 0.0000 0.0000 0.0000 0.0068 -0.0023 -0.0269 0.0053 17. (1.97635) BD ( 1) C 6 - H 9 ( 60.43%) 0.7774* C 6 s( 28.75%)p 2.48( 71.20%)d 0.00( 0.05%) 0.0003 -0.5359 0.0187 -0.0002 0.0008 0.2257 -0.0069 0.0037 -0.0006 0.8130 0.0079 -0.0027 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0038 -0.0073 0.0000 0.0000 0.0000 0.0000 0.0133 0.0091 0.0113 0.0021 ( 39.57%) 0.6290* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0007 -0.0065 -0.0193 0.0000 18. (1.97849) BD ( 1) C 7 - H 8 ( 60.17%) 0.7757* C 7 s( 27.86%)p 2.59( 72.10%)d 0.00( 0.04%) 0.0004 -0.5275 -0.0188 -0.0002 0.0009 0.8167 0.0132 0.0001 -0.0027 0.2319 -0.0002 0.0007 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0071 -0.0066 0.0000 0.0000 0.0000 0.0000 -0.0115 -0.0098 0.0096 0.0028 ( 39.83%) 0.6311* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0009 -0.0201 -0.0058 0.0000 19. (1.99060) BD ( 1) O 10 - C 11 ( 67.36%) 0.8207* O 10 s( 28.78%)p 2.47( 71.03%)d 0.01( 0.19%) 0.0000 -0.5358 0.0258 0.0012 -0.0001 0.1787 0.0120 -0.0014 -0.0013 0.8234 -0.0132 -0.0086 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0288 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0199 0.0024 0.0249 -0.0006 ( 32.64%) 0.5713* C 11 s( 22.43%)p 3.45( 77.40%)d 0.01( 0.17%) 0.0000 -0.4719 0.0394 0.0026 0.0010 -0.1474 0.0280 -0.0059 -0.0000 -0.8662 0.0342 0.0052 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0065 -0.0116 0.0000 0.0000 0.0000 -0.0000 0.0308 0.0110 0.0205 0.0078 20. (1.98008) BD ( 1) C 11 - C 12 ( 51.21%) 0.7156* C 11 s( 26.84%)p 2.72( 73.01%)d 0.01( 0.15%) 0.0000 0.5177 -0.0180 0.0021 0.0007 0.7498 0.0068 -0.0038 -0.0005 -0.4096 0.0003 0.0027 0.0040 -0.0000 -0.0000 -0.0000 -0.0000 -0.0317 0.0047 0.0000 0.0000 0.0000 -0.0000 0.0182 0.0013 -0.0128 -0.0021 ( 48.79%) 0.6985* C 12 s( 37.42%)p 1.67( 62.53%)d 0.00( 0.05%) 0.0002 0.6108 0.0329 0.0037 0.0019 -0.6489 0.0127 0.0154 -0.0019 0.4513 -0.0052 -0.0108 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0173 0.0048 0.0000 0.0000 0.0000 0.0000 0.0083 -0.0021 0.0002 0.0078 21. (1.97206) BD ( 1) C 11 - H 16 ( 60.37%) 0.7770* C 11 s( 25.45%)p 2.92( 74.44%)d 0.00( 0.11%) 0.0002 -0.5043 -0.0164 0.0001 0.0001 0.4546 0.0010 0.0002 -0.0008 0.1959 -0.0019 0.0003 -0.0002 -0.7066 -0.0076 -0.0050 -0.0028 -0.0039 -0.0014 0.0161 0.0062 0.0189 -0.0033 -0.0106 0.0015 -0.0167 -0.0032 ( 39.63%) 0.6295* H 16 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0052 0.0002 -0.0079 -0.0075 0.0122 22. (1.97206) BD ( 1) C 11 - H 17 ( 60.37%) 0.7770* C 11 s( 25.45%)p 2.92( 74.44%)d 0.00( 0.11%) 0.0002 -0.5043 -0.0164 0.0001 0.0001 0.4546 0.0010 0.0002 -0.0008 0.1959 -0.0019 0.0003 -0.0002 0.7066 0.0076 0.0050 0.0028 -0.0039 -0.0014 -0.0161 -0.0062 -0.0189 0.0033 -0.0106 0.0015 -0.0167 -0.0032 ( 39.63%) 0.6295* H 17 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0052 0.0002 -0.0079 -0.0075 -0.0122 23. (1.99567) BD ( 1) C 12 - O 13 ( 31.68%) 0.5629* C 12 s( 27.54%)p 2.63( 72.34%)d 0.00( 0.12%) -0.0000 0.5247 -0.0105 -0.0045 -0.0016 -0.0945 -0.0026 0.0040 0.0056 -0.8443 -0.0374 0.0113 0.0095 0.0000 0.0000 0.0000 0.0000 0.0133 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0259 0.0083 -0.0152 0.0020 ( 68.32%) 0.8265* O 13 s( 32.95%)p 2.03( 66.73%)d 0.01( 0.32%) 0.0000 0.5739 -0.0083 -0.0025 0.0000 0.1582 -0.0020 -0.0049 -0.0013 0.8013 -0.0105 -0.0077 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0310 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0342 -0.0021 -0.0325 -0.0004 24. (1.99707) BD ( 1) C 12 - O 15 ( 34.94%) 0.5911* C 12 s( 35.07%)p 1.85( 64.83%)d 0.00( 0.10%) 0.0000 0.5909 -0.0381 -0.0023 -0.0026 0.7515 0.0582 -0.0048 -0.0025 0.2825 0.0162 -0.0007 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0174 -0.0063 0.0000 0.0000 0.0000 0.0000 0.0216 -0.0046 -0.0131 0.0055 ( 65.06%) 0.8066* O 15 s( 41.35%)p 1.40( 58.09%)d 0.01( 0.55%) 0.0000 0.6429 -0.0136 -0.0040 -0.0002 -0.7083 0.0148 -0.0013 0.0020 -0.2809 0.0113 0.0026 0.0005 0.0000 0.0000 0.0000 0.0000 0.0475 0.0027 0.0000 0.0000 0.0000 0.0000 0.0447 0.0032 -0.0357 -0.0024 25. (1.99247) BD ( 2) C 12 - O 15 ( 30.54%) 0.5527* C 12 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0327 0.0188 0.0149 0.0000 0.0000 0.0393 0.0047 0.0132 -0.0016 0.0000 0.0000 0.0000 0.0000 ( 69.46%) 0.8334* O 15 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0091 0.0028 -0.0023 0.0000 0.0000 -0.0595 -0.0005 -0.0263 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.98672) BD ( 1) O 13 - H 14 ( 75.04%) 0.8663* O 13 s( 21.66%)p 3.60( 78.01%)d 0.02( 0.33%) -0.0002 0.4654 0.0060 -0.0048 -0.0000 0.7421 -0.0037 -0.0003 -0.0031 -0.4781 0.0268 -0.0054 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0185 -0.0046 0.0000 0.0000 0.0000 0.0000 0.0446 0.0016 -0.0309 0.0002 ( 24.96%) 0.4996* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0064 0.0004 -0.0218 0.0037 0.0000 27. (1.99930) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 28. (1.99903) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 29. (1.99905) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 30. (1.99905) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 31. (1.99875) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 32. (1.99904) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 33. (1.99905) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0004 -0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 34. (1.99969) CR ( 1) O 10 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 35. (1.99909) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 36. (1.99950) CR ( 1) C 12 s(100.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 37. (1.99975) CR ( 1) O 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 38. (1.99972) CR ( 1) O 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0003 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 39. (1.96091) LP ( 1) O 10 s( 38.07%)p 1.62( 61.81%)d 0.00( 0.12%) -0.0001 0.6167 0.0196 -0.0009 0.0001 0.7493 0.0062 0.0054 0.0029 0.2377 0.0013 0.0009 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0176 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0275 0.0027 0.0115 0.0003 40. (1.85290) LP ( 2) O 10 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0076 0.0059 -0.0015 0.0000 0.0000 -0.0343 0.0012 -0.0097 0.0005 0.0000 0.0000 0.0000 0.0000 41. (1.97805) LP ( 1) O 13 s( 45.30%)p 1.20( 54.56%)d 0.00( 0.14%) -0.0001 0.6730 0.0037 0.0040 0.0000 -0.6488 -0.0053 -0.0021 -0.0026 -0.3530 0.0010 -0.0012 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0305 0.0016 -0.0000 -0.0000 -0.0000 -0.0000 -0.0174 0.0010 0.0120 0.0003 42. (1.83488) LP ( 2) O 13 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0156 0.0017 0.0009 0.0000 0.0000 0.0368 -0.0011 0.0295 -0.0015 0.0000 0.0000 0.0000 0.0000 43. (1.97996) LP ( 1) O 15 s( 58.61%)p 0.70( 41.29%)d 0.00( 0.10%) -0.0005 0.7655 0.0075 0.0023 0.0001 0.5957 -0.0007 0.0022 0.0042 0.2408 -0.0072 -0.0032 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0202 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0179 -0.0004 0.0171 0.0006 44. (1.83804) LP ( 2) O 15 s( 0.04%)p99.99( 99.62%)d 9.30( 0.34%) 0.0000 0.0032 0.0189 -0.0001 -0.0001 0.3703 0.0042 0.0005 0.0007 -0.9267 -0.0158 0.0023 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 0.0414 -0.0023 -0.0000 -0.0000 -0.0000 -0.0000 -0.0411 0.0016 -0.0025 0.0005 45. (0.00334) RY*( 1) C 1 s( 0.08%)p99.99( 97.32%)d33.47( 2.60%) -0.0000 0.0016 0.0273 -0.0049 -0.0029 0.0111 -0.7119 0.0016 0.0353 0.0125 -0.6808 0.0129 0.0347 -0.0000 -0.0000 -0.0000 -0.0000 -0.0156 0.0308 -0.0000 0.0000 -0.0000 -0.0000 0.0725 0.1171 0.0362 -0.0675 46. (0.00087) RY*( 2) C 1 s( 0.00%)p 1.00( 48.26%)d 1.07( 51.74%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0153 0.6586 -0.0983 0.1973 -0.0000 0.0000 -0.5364 0.1653 0.4322 0.1251 -0.0000 0.0000 -0.0000 0.0000 47. (0.00039) RY*( 3) C 1 s( 13.70%)p 2.36( 32.40%)d 3.93( 53.90%) 0.0000 0.0033 -0.2555 0.2647 -0.0409 -0.0156 -0.3542 0.0212 -0.2181 0.0223 0.3244 0.0591 0.2026 -0.0000 -0.0000 -0.0000 -0.0000 -0.4176 0.2608 -0.0000 0.0000 -0.0000 -0.0000 0.0574 -0.0397 -0.4324 0.3237 48. (0.00030) RY*( 4) C 1 s( 24.92%)p 2.54( 63.40%)d 0.47( 11.68%) 0.0000 0.0112 0.4987 -0.0170 0.0098 -0.0140 -0.4846 0.1478 0.1354 0.0163 0.5265 0.0661 -0.2774 0.0000 -0.0000 -0.0000 -0.0000 0.0689 -0.1582 -0.0000 0.0000 0.0000 -0.0000 0.2067 -0.1453 0.0953 -0.1188 49. (0.00025) RY*( 5) C 1 s( 2.33%)p22.73( 52.86%)d19.27( 44.81%) 0.0000 0.0029 0.1482 0.0348 -0.0087 -0.0133 -0.1683 -0.3889 0.2680 0.0019 0.1955 -0.4724 0.1252 0.0000 0.0000 -0.0000 -0.0000 -0.1006 0.0397 0.0000 0.0000 0.0000 -0.0000 -0.5721 0.3235 0.0662 -0.0117 50. (0.00010) RY*( 6) C 1 s( 28.08%)p 1.76( 49.33%)d 0.80( 22.59%) 0.0000 -0.0064 0.3993 -0.3356 -0.0936 -0.0191 0.0594 -0.3614 -0.4207 0.0097 -0.0259 0.1599 0.3943 0.0000 0.0000 0.0000 0.0000 -0.3865 -0.0297 0.0000 -0.0000 0.0000 0.0000 0.0719 -0.1350 0.1498 -0.1726 51. (0.00007) RY*( 7) C 1 s( 0.00%)p 1.00( 16.84%)d 4.94( 83.16%) 52. (0.00004) RY*( 8) C 1 s( 0.00%)p 1.00( 51.40%)d 0.95( 48.60%) 53. (0.00002) RY*( 9) C 1 s( 30.24%)p 0.64( 19.33%)d 1.67( 50.43%) 54. (0.00000) RY*(10) C 1 s( 99.00%)p 0.01( 0.79%)d 0.00( 0.21%) 55. (0.00000) RY*(11) C 1 s( 0.00%)p 1.00( 67.42%)d 0.48( 32.58%) 56. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 94.58%)d 0.06( 5.42%) 57. (0.00001) RY*(13) C 1 s( 1.93%)p32.97( 63.62%)d17.86( 34.45%) 58. (0.00000) RY*(14) C 1 s( 0.38%)p99.99( 49.28%)d99.99( 50.34%) 59. (0.00000) RY*(15) C 1 s( 55.51%)p 0.29( 15.85%)d 0.52( 28.64%) 60. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 20.95%)d 3.77( 79.05%) 61. (0.00001) RY*(17) C 1 s( 2.53%)p30.52( 77.22%)d 8.00( 20.25%) 62. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 0.68%)d99.99( 99.32%) 63. (0.00000) RY*(19) C 1 s( 1.26%)p45.64( 57.52%)d32.71( 41.22%) 64. (0.00001) RY*(20) C 1 s( 0.87%)p12.72( 11.09%)d99.99( 88.04%) 65. (0.00000) RY*(21) C 1 s( 28.25%)p 0.29( 8.23%)d 2.25( 63.52%) 66. (0.00000) RY*(22) C 1 s( 10.90%)p 0.18( 2.01%)d 7.99( 87.09%) 67. (0.00645) RY*( 1) C 2 s( 2.53%)p34.86( 88.14%)d 3.69( 9.33%) 0.0000 -0.0111 0.1575 0.0148 0.0117 -0.0136 0.6608 -0.0126 0.0047 0.0137 -0.6664 0.0077 -0.0112 0.0000 0.0000 0.0000 0.0000 -0.0672 0.2532 0.0000 0.0000 0.0000 0.0000 -0.0010 -0.0016 0.1447 -0.0612 68. (0.00296) RY*( 2) C 2 s( 0.32%)p99.99( 92.79%)d21.70( 6.89%) 0.0000 0.0037 0.0550 0.0110 0.0033 -0.0142 -0.6871 0.0802 0.0487 -0.0126 -0.6568 0.1062 0.0637 -0.0000 -0.0000 -0.0000 -0.0000 -0.0062 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0748 -0.2472 0.0431 -0.0165 69. (0.00161) RY*( 3) C 2 s( 0.00%)p 1.00( 87.11%)d 0.15( 12.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 0.9264 -0.0074 0.1125 0.0000 0.0000 -0.1093 0.2607 0.0259 -0.2199 0.0000 0.0000 0.0000 0.0000 70. (0.00118) RY*( 4) C 2 s( 1.26%)p31.85( 40.21%)d46.36( 58.53%) -0.0000 0.0037 0.0945 0.0605 0.0049 0.0107 0.1589 0.3252 -0.1820 0.0099 0.2085 0.4036 -0.1772 0.0000 0.0000 0.0000 0.0000 0.0274 -0.0114 0.0000 0.0000 0.0000 0.0000 0.4204 -0.6227 0.1267 -0.0625 71. (0.00084) RY*( 5) C 2 s( 24.18%)p 0.67( 16.08%)d 2.47( 59.74%) -0.0000 -0.0024 0.4269 -0.2440 0.0015 0.0029 0.0733 0.2276 -0.1400 -0.0039 -0.0712 -0.2448 0.1378 0.0000 0.0000 0.0000 0.0000 0.6741 -0.3666 0.0000 0.0000 0.0000 0.0000 -0.0056 0.0095 -0.0795 0.0465 72. (0.00044) RY*( 6) C 2 s( 50.85%)p 0.49( 24.74%)d 0.48( 24.41%) -0.0000 0.0129 0.6078 0.3726 -0.0052 0.0001 -0.1245 -0.3798 0.0945 0.0028 0.1511 0.2066 -0.1149 0.0000 0.0000 0.0000 0.0000 0.1116 0.0513 0.0000 0.0000 0.0000 0.0000 -0.1678 0.0781 0.3701 -0.2405 73. (0.00040) RY*( 7) C 2 s( 0.00%)p 1.00( 0.62%)d99.99( 99.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0095 0.0171 0.0721 0.0256 0.0000 0.0000 0.2864 0.5301 0.4887 0.6260 0.0000 0.0000 0.0000 0.0000 74. (0.00019) RY*( 8) C 2 s( 0.00%)p 1.00( 12.89%)d 6.76( 87.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 0.0841 0.3207 0.1375 0.0000 0.0000 -0.5155 -0.4929 0.5821 0.1538 0.0000 0.0000 0.0000 0.0000 75. (0.00015) RY*( 9) C 2 s( 32.22%)p 0.81( 25.99%)d 1.30( 41.80%) -0.0000 0.0114 0.4077 -0.3935 0.0312 0.0121 -0.1035 0.2699 -0.1304 -0.0029 0.1581 -0.3596 0.0696 -0.0000 -0.0000 -0.0000 -0.0000 -0.4875 0.2254 -0.0000 -0.0000 -0.0000 -0.0000 -0.2073 -0.1439 0.2499 0.0584 76. (0.00011) RY*(10) C 2 s( 23.53%)p 0.41( 9.54%)d 2.84( 66.93%) 0.0000 -0.0189 0.3776 0.2172 -0.2126 -0.0082 -0.0399 -0.0189 -0.2191 0.0010 0.0328 0.1042 0.1829 0.0000 0.0000 0.0000 0.0000 -0.0811 0.3750 0.0000 0.0000 0.0000 0.0000 0.1376 0.0708 -0.6712 0.2182 77. (0.00008) RY*(11) C 2 s( 7.89%)p 2.27( 17.90%)d 9.41( 74.21%) 78. (0.00007) RY*(12) C 2 s( 11.12%)p 1.87( 20.85%)d 6.12( 68.03%) 79. (0.00003) RY*(13) C 2 s( 4.81%)p17.84( 85.85%)d 1.94( 9.34%) 80. (0.00002) RY*(14) C 2 s( 7.01%)p 9.96( 69.82%)d 3.31( 23.17%) 81. (0.00003) RY*(15) C 2 s( 37.34%)p 0.91( 33.90%)d 0.77( 28.77%) 82. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 85.87%)d 0.16( 14.13%) 83. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 98.17%)d 0.02( 1.83%) 84. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 9.12%)d 9.96( 90.88%) 85. (0.00000) RY*(19) C 2 s( 4.72%)p13.65( 64.46%)d 6.53( 30.82%) 86. (0.00000) RY*(20) C 2 s( 90.03%)p 0.09( 7.81%)d 0.02( 2.17%) 87. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 6.27%)d14.95( 93.73%) 88. (0.00000) RY*(22) C 2 s( 2.31%)p 0.87( 2.01%)d41.36( 95.68%) 89. (0.00603) RY*( 1) C 3 s( 0.81%)p99.99( 89.18%)d12.34( 10.01%) -0.0000 0.0196 0.0868 0.0095 0.0103 -0.0085 0.1077 -0.0430 0.0137 -0.0301 0.9341 -0.0657 0.0204 -0.0000 -0.0000 -0.0000 -0.0000 -0.0438 0.1485 -0.0000 -0.0000 0.0000 0.0000 0.0932 -0.2570 -0.0358 0.0082 90. (0.00208) RY*( 2) C 3 s( 0.34%)p99.99( 97.50%)d 6.30( 2.16%) 0.0000 0.0113 -0.0312 0.0362 -0.0319 0.0347 0.9560 -0.1426 -0.1169 -0.0107 -0.1321 0.0550 0.0724 -0.0000 0.0000 0.0000 0.0000 -0.0337 -0.0796 -0.0000 -0.0000 0.0000 0.0000 0.0721 -0.0891 -0.0295 0.0081 91. (0.00085) RY*( 3) C 3 s( 0.00%)p 1.00( 68.70%)d 0.46( 31.30%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0177 0.7915 0.2448 0.0169 0.0000 0.0000 0.3615 0.2010 0.3025 -0.2245 -0.0000 -0.0000 -0.0000 -0.0000 92. (0.00075) RY*( 4) C 3 s( 25.18%)p 0.48( 12.12%)d 2.49( 62.70%) -0.0000 0.0021 0.4959 0.0137 0.0754 -0.0059 -0.1145 -0.1817 0.0876 -0.0014 -0.2413 0.0837 0.0465 0.0000 0.0000 0.0000 0.0000 -0.3753 0.1567 0.0000 0.0000 -0.0000 -0.0000 0.5363 -0.4018 0.0889 -0.0682 93. (0.00044) RY*( 5) C 3 s( 0.00%)p 1.00( 3.15%)d30.71( 96.85%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0087 -0.1428 -0.0807 -0.0676 -0.0000 -0.0000 0.6743 0.4077 -0.5859 0.0656 -0.0000 -0.0000 -0.0000 -0.0000 94. (0.00041) RY*( 6) C 3 s( 38.03%)p 0.71( 27.03%)d 0.92( 34.94%) 0.0000 0.0111 0.6149 -0.0129 -0.0435 0.0099 0.1003 0.3088 -0.3283 -0.0216 0.0284 -0.0523 0.2301 0.0000 0.0000 0.0000 0.0000 0.0333 0.3138 0.0000 0.0000 -0.0000 -0.0000 -0.2147 0.3808 0.2129 -0.1159 95. (0.00020) RY*( 7) C 3 s( 27.73%)p 0.68( 18.91%)d 1.92( 53.36%) -0.0000 -0.0077 -0.3595 0.3841 0.0215 -0.0091 -0.0441 0.0113 -0.3647 0.0167 0.0194 0.2020 -0.1114 0.0000 0.0000 0.0000 0.0000 -0.5870 0.3717 0.0000 0.0000 -0.0000 -0.0000 0.0074 0.1952 -0.1121 0.0131 96. (0.00015) RY*( 8) C 3 s( 15.93%)p 2.68( 42.73%)d 2.60( 41.34%) 0.0000 -0.0110 -0.0466 0.3885 -0.0776 0.0238 0.0601 0.5147 0.3045 0.0061 -0.0069 -0.0912 0.2390 0.0000 0.0000 0.0000 0.0000 0.1758 0.0405 0.0000 0.0000 -0.0000 -0.0000 0.4841 0.1827 -0.3281 0.0743 97. (0.00009) RY*( 9) C 3 s( 0.00%)p 1.00( 33.70%)d 1.97( 66.30%) 98. (0.00009) RY*(10) C 3 s( 39.58%)p 1.05( 41.41%)d 0.48( 19.01%) 99. (0.00006) RY*(11) C 3 s( 14.20%)p 1.17( 16.62%)d 4.87( 69.18%) 100. (0.00004) RY*(12) C 3 s( 4.01%)p 8.31( 33.32%)d15.64( 62.67%) 101. (0.00001) RY*(13) C 3 s( 28.43%)p 1.57( 44.61%)d 0.95( 26.96%) 102. (0.00001) RY*(14) C 3 s( 0.70%)p75.16( 52.98%)d65.71( 46.32%) 103. (0.00002) RY*(15) C 3 s( 10.00%)p 4.65( 46.51%)d 4.35( 43.48%) 104. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 12.72%)d 6.86( 87.28%) 105. (0.00001) RY*(17) C 3 s( 4.58%)p12.56( 57.59%)d 8.25( 37.83%) 106. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 107. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 83.70%)d 0.19( 16.30%) 108. (0.00000) RY*(20) C 3 s( 0.00%)p 1.00( 98.02%)d 0.02( 1.98%) 109. (0.00000) RY*(21) C 3 s( 89.70%)p 0.08( 6.79%)d 0.04( 3.51%) 110. (0.00000) RY*(22) C 3 s( 0.91%)p14.05( 12.82%)d94.58( 86.27%) 111. (0.00606) RY*( 1) C 4 s( 0.11%)p99.99( 88.93%)d98.48( 10.96%) -0.0000 0.0187 0.0212 0.0172 0.0040 -0.0248 0.9366 -0.0621 0.0188 -0.0117 0.0677 -0.0220 0.0461 0.0000 0.0000 0.0000 0.0000 -0.0963 0.1207 0.0000 0.0000 0.0000 -0.0000 -0.1288 0.2468 -0.0860 0.0286 112. (0.00279) RY*( 2) C 4 s( 2.06%)p46.56( 95.83%)d 1.03( 2.12%) 0.0000 0.0086 0.1420 0.0180 0.0022 -0.0193 -0.1040 0.0427 0.0615 0.0401 0.9551 -0.1323 -0.1010 -0.0000 -0.0000 -0.0000 -0.0000 0.0190 -0.0377 0.0000 0.0000 0.0000 -0.0000 -0.0892 0.1060 -0.0135 -0.0012 113. (0.00089) RY*( 3) C 4 s( 0.00%)p 1.00( 74.76%)d 0.34( 25.24%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0155 0.8341 0.2229 0.0437 0.0000 -0.0000 0.3641 -0.1809 0.2583 0.1428 -0.0000 0.0000 -0.0000 -0.0000 114. (0.00083) RY*( 4) C 4 s( 53.07%)p 0.16( 8.74%)d 0.72( 38.19%) 0.0000 0.0029 0.7260 -0.0583 0.0159 -0.0139 -0.1722 -0.0295 0.1369 0.0003 -0.1758 0.0766 0.0344 -0.0000 -0.0000 -0.0000 -0.0000 -0.2595 0.1701 0.0000 0.0000 0.0000 -0.0000 -0.4727 0.2277 0.0786 -0.0646 115. (0.00038) RY*( 5) C 4 s( 0.00%)p 1.00( 15.83%)d 5.32( 84.17%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0091 -0.2522 0.2620 -0.1611 0.0000 -0.0000 -0.3196 -0.1775 0.6377 0.5490 -0.0000 0.0000 -0.0000 -0.0000 116. (0.00037) RY*( 6) C 4 s( 5.91%)p 6.91( 40.84%)d 9.00( 53.24%) 0.0000 -0.0116 0.1634 0.1796 0.0078 -0.0035 0.0639 -0.0931 0.0940 0.0093 0.0668 0.4213 -0.4525 -0.0000 -0.0000 -0.0000 -0.0000 -0.2020 0.3041 0.0000 0.0000 0.0000 -0.0000 0.1611 -0.4779 -0.3519 0.1449 117. (0.00019) RY*( 7) C 4 s( 26.02%)p 1.22( 31.68%)d 1.63( 42.30%) 0.0000 0.0053 0.4295 0.2721 -0.0412 -0.0205 0.1118 -0.0670 0.1960 0.0065 0.0379 0.2510 0.4433 -0.0000 -0.0000 -0.0000 -0.0000 0.5434 -0.1794 0.0000 0.0000 0.0000 -0.0000 0.2765 -0.1362 0.0171 0.0166 118. (0.00012) RY*( 8) C 4 s( 0.00%)p 1.00( 20.91%)d 3.78( 79.09%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0218 -0.4125 -0.1294 -0.1474 -0.0000 0.0000 0.7494 -0.4731 0.0553 0.0483 0.0000 -0.0000 0.0000 0.0000 119. (0.00011) RY*( 9) C 4 s( 3.63%)p 3.75( 13.61%)d22.83( 82.76%) -0.0000 0.0298 0.1171 -0.1074 -0.1007 -0.0150 0.1132 -0.0090 0.2837 -0.0195 0.0196 -0.0310 -0.2019 -0.0000 0.0000 0.0000 0.0000 -0.2507 0.0511 -0.0000 -0.0000 -0.0000 0.0000 0.4941 -0.0313 0.6620 -0.2807 120. (0.00008) RY*(10) C 4 s( 41.99%)p 0.48( 20.17%)d 0.90( 37.85%) 121. (0.00004) RY*(11) C 4 s( 9.92%)p 1.28( 12.69%)d 7.80( 77.39%) 122. (0.00002) RY*(12) C 4 s( 11.69%)p 6.80( 79.51%)d 0.75( 8.81%) 123. (0.00001) RY*(13) C 4 s( 10.00%)p 2.63( 26.36%)d 6.36( 63.64%) 124. (0.00001) RY*(14) C 4 s( 9.97%)p 6.84( 68.19%)d 2.19( 21.84%) 125. (0.00001) RY*(15) C 4 s( 1.44%)p30.55( 43.94%)d37.97( 54.62%) 126. (0.00001) RY*(16) C 4 s( 0.00%)p 1.00( 68.38%)d 0.46( 31.62%) 127. (0.00001) RY*(17) C 4 s( 35.33%)p 1.50( 52.84%)d 0.33( 11.83%) 128. (0.00001) RY*(18) C 4 s( 0.00%)p 1.00( 0.32%)d99.99( 99.68%) 129. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 24.50%)d 3.08( 75.50%) 130. (0.00000) RY*(20) C 4 s( 86.04%)p 0.12( 10.43%)d 0.04( 3.53%) 131. (0.00001) RY*(21) C 4 s( 0.00%)p 1.00( 95.34%)d 0.05( 4.66%) 132. (0.00000) RY*(22) C 4 s( 2.96%)p 2.16( 6.40%)d30.65( 90.64%) 133. (0.00663) RY*( 1) C 5 s( 0.35%)p99.99( 96.73%)d 8.36( 2.92%) 0.0000 0.0423 -0.0341 0.0100 -0.0212 0.0281 0.9425 0.0262 -0.0509 0.0079 -0.2690 -0.0251 -0.0421 0.0000 0.0000 0.0000 0.0000 -0.0617 0.1079 -0.0000 0.0000 0.0000 0.0000 0.1160 -0.0078 -0.0138 0.0091 134. (0.00389) RY*( 2) C 5 s( 0.17%)p99.99( 94.24%)d33.68( 5.59%) -0.0000 -0.0034 0.0243 0.0314 -0.0087 0.0107 0.2969 -0.0455 -0.0652 -0.0145 0.9196 -0.0418 0.0162 0.0000 -0.0000 -0.0000 -0.0000 0.0783 -0.0773 0.0000 -0.0000 -0.0000 -0.0000 -0.1765 0.1100 0.0229 0.0062 135. (0.00146) RY*( 3) C 5 s( 20.11%)p 0.14( 2.73%)d 3.84( 77.16%) 0.0000 0.0151 0.4421 0.0732 0.0027 0.0193 0.0157 0.1185 -0.0996 -0.0037 -0.0014 -0.0234 -0.0465 -0.0000 -0.0000 -0.0000 -0.0000 0.2935 -0.3303 0.0000 -0.0000 -0.0000 -0.0000 0.3664 -0.1390 0.4708 0.4484 136. (0.00146) RY*( 4) C 5 s( 0.00%)p 1.00( 12.53%)d 6.98( 87.47%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0141 0.2779 -0.2173 -0.0255 0.0000 -0.0000 0.6929 -0.0489 -0.6197 -0.0901 0.0000 0.0000 -0.0000 -0.0000 137. (0.00073) RY*( 5) C 5 s( 25.02%)p 0.36( 9.01%)d 2.64( 65.97%) -0.0000 -0.0008 0.4994 -0.0278 0.0037 0.0062 -0.0247 -0.1860 0.1743 -0.0107 -0.0260 -0.1118 0.1059 -0.0000 -0.0000 -0.0000 -0.0000 0.2892 0.4989 0.0000 -0.0000 -0.0000 -0.0000 0.1406 0.5422 -0.1007 -0.0573 138. (0.00061) RY*( 6) C 5 s( 4.57%)p 4.57( 20.88%)d16.31( 74.55%) 0.0000 -0.0071 0.2065 -0.0544 0.0078 0.0055 -0.0067 0.1680 -0.1257 0.0011 0.0569 0.2699 -0.2977 0.0000 0.0000 0.0000 0.0000 0.3229 0.5039 -0.0000 0.0000 0.0000 0.0000 -0.2294 -0.5727 -0.0736 -0.0364 139. (0.00052) RY*( 7) C 5 s( 0.00%)p 1.00( 5.82%)d16.19( 94.18%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0045 0.2369 0.0408 0.0187 0.0000 -0.0000 0.5358 -0.2972 0.7364 -0.1555 0.0000 0.0000 -0.0000 -0.0000 140. (0.00043) RY*( 8) C 5 s( 0.00%)p 1.00( 80.11%)d 0.25( 19.89%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0164 0.8746 -0.0939 0.1643 0.0000 -0.0000 -0.2788 0.3353 0.0709 0.0614 -0.0000 -0.0000 0.0000 0.0000 141. (0.00026) RY*( 9) C 5 s( 33.08%)p 0.41( 13.64%)d 1.61( 53.28%) 0.0000 -0.0083 0.5648 -0.0942 -0.0542 0.0052 0.0108 0.2744 -0.0027 0.0033 0.0647 0.1542 -0.1815 -0.0000 0.0000 0.0000 0.0000 -0.4032 -0.2962 0.0000 -0.0000 -0.0000 -0.0000 0.1730 -0.0212 -0.3780 -0.3304 142. (0.00010) RY*(10) C 5 s( 12.96%)p 1.39( 18.00%)d 5.33( 69.05%) -0.0000 0.0126 0.2873 0.1910 0.1017 0.0021 0.0842 -0.0478 -0.1187 -0.0131 -0.2425 0.2610 0.1715 -0.0000 -0.0000 -0.0000 -0.0000 0.1009 -0.2844 0.0000 -0.0000 -0.0000 -0.0000 -0.7364 0.1958 0.1277 -0.0489 143. (0.00011) RY*(11) C 5 s( 18.71%)p 0.19( 3.58%)d 4.15( 77.71%) -0.0000 -0.0102 -0.2074 0.3707 -0.0808 0.0196 0.0214 0.1775 0.0119 -0.0134 -0.0444 0.0291 -0.0168 -0.0000 -0.0000 -0.0000 -0.0000 0.6515 -0.2993 0.0000 -0.0000 -0.0000 -0.0000 0.1837 0.0543 -0.3911 -0.2710 144. (0.00010) RY*(12) C 5 s( 0.00%)p 1.00( 35.31%)d 1.83( 64.69%) 145. (0.00008) RY*(13) C 5 s( 14.71%)p 5.33( 78.32%)d 0.47( 6.97%) 146. (0.00003) RY*(14) C 5 s( 18.90%)p 3.42( 64.55%)d 0.88( 16.56%) 147. (0.00004) RY*(15) C 5 s( 7.40%)p 9.19( 68.00%)d 3.33( 24.60%) 148. (0.00001) RY*(16) C 5 s( 15.70%)p 4.45( 69.89%)d 0.92( 14.41%) 149. (0.00002) RY*(17) C 5 s( 54.11%)p 0.53( 28.87%)d 0.31( 17.01%) 150. (0.00000) RY*(18) C 5 s( 70.28%)p 0.41( 28.67%)d 0.01( 1.05%) 151. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 97.31%)d 0.03( 2.69%) 152. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00( 7.09%)d13.10( 92.91%) 153. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 61.87%)d 0.62( 38.13%) 154. (0.00000) RY*(22) C 5 s( 4.18%)p 0.69( 2.89%)d22.25( 92.94%) 155. (0.00496) RY*( 1) C 6 s( 0.20%)p99.99( 87.66%)d59.98( 12.14%) -0.0000 -0.0198 0.0294 -0.0276 0.0023 0.0014 0.3240 -0.0938 0.0240 -0.0221 0.8626 -0.1283 0.0325 -0.0000 -0.0000 -0.0000 -0.0000 0.0665 -0.1165 -0.0000 -0.0000 -0.0000 -0.0000 -0.1326 0.2887 0.0489 -0.0111 156. (0.00171) RY*( 2) C 6 s( 2.54%)p37.95( 96.26%)d 0.48( 1.21%) -0.0000 -0.0079 0.1568 -0.0209 -0.0164 0.0379 0.8674 -0.1101 -0.2560 -0.0068 -0.3536 0.0469 0.0613 -0.0000 -0.0000 -0.0000 -0.0000 0.0791 -0.0138 -0.0000 -0.0000 -0.0000 -0.0000 -0.0701 0.0027 0.0259 -0.0048 157. (0.00135) RY*( 3) C 6 s( 0.00%)p 1.00( 91.16%)d 0.10( 8.84%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0194 0.9095 0.2787 0.0796 0.0000 0.0000 -0.0008 -0.0008 -0.2878 0.0747 -0.0000 0.0000 -0.0000 0.0000 158. (0.00072) RY*( 4) C 6 s( 51.03%)p 0.18( 9.36%)d 0.78( 39.60%) -0.0000 -0.0031 0.7104 0.0722 -0.0215 -0.0020 -0.2308 0.0254 0.0557 -0.0130 -0.1325 0.0565 0.1253 -0.0000 -0.0000 -0.0000 -0.0000 0.2272 -0.1944 -0.0000 -0.0000 -0.0000 -0.0000 -0.4524 0.2870 -0.1151 0.0794 159. (0.00054) RY*( 5) C 6 s( 0.00%)p 1.00( 20.25%)d 3.94( 79.75%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0089 0.1156 -0.3971 0.1771 -0.0000 -0.0000 0.7659 0.3820 -0.0384 -0.2519 -0.0000 0.0000 -0.0000 0.0000 160. (0.00037) RY*( 6) C 6 s( 11.06%)p 4.95( 54.79%)d 3.09( 34.15%) -0.0000 -0.0002 0.2649 -0.2005 0.0131 0.0037 0.0174 0.5745 -0.1983 -0.0121 0.1299 -0.3496 0.1974 -0.0000 -0.0000 -0.0000 -0.0000 0.1773 -0.2033 -0.0000 -0.0000 -0.0000 -0.0000 0.2224 -0.4621 0.0741 0.0133 161. (0.00024) RY*( 7) C 6 s( 29.04%)p 0.28( 8.07%)d 2.17( 62.89%) -0.0000 -0.0067 0.5362 0.0207 0.0493 0.0024 0.0693 -0.1091 0.1929 -0.0206 0.0941 -0.0534 0.1210 -0.0000 -0.0000 -0.0000 -0.0000 -0.5911 0.3978 -0.0000 -0.0000 -0.0000 -0.0000 0.3428 -0.0410 -0.0462 -0.0014 162. (0.00019) RY*( 8) C 6 s( 0.00%)p 1.00( 32.31%)d 2.09( 67.69%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0209 0.0758 0.5619 0.0360 0.0000 0.0000 0.2226 -0.0716 0.7002 -0.3632 -0.0000 0.0000 -0.0000 0.0000 163. (0.00015) RY*( 9) C 6 s( 24.60%)p 2.18( 53.67%)d 0.88( 21.73%) -0.0000 -0.0105 -0.0411 0.4941 -0.0057 -0.0059 0.0815 -0.0513 0.3068 0.0006 -0.0988 -0.6470 -0.0701 0.0000 -0.0000 -0.0000 -0.0000 0.3429 0.2914 0.0000 0.0000 0.0000 0.0000 0.0206 0.0001 -0.1013 0.0638 164. (0.00009) RY*(10) C 6 s( 32.20%)p 0.72( 23.05%)d 1.39( 44.76%) 165. (0.00006) RY*(11) C 6 s( 1.11%)p36.39( 40.23%)d53.06( 58.66%) 166. (0.00007) RY*(12) C 6 s( 2.38%)p 2.34( 5.55%)d38.76( 92.07%) 167. (0.00003) RY*(13) C 6 s( 4.85%)p 5.49( 26.61%)d14.14( 68.54%) 168. (0.00003) RY*(14) C 6 s( 11.36%)p 5.90( 66.99%)d 1.91( 21.65%) 169. (0.00000) RY*(15) C 6 s( 87.43%)p 0.09( 7.49%)d 0.06( 5.07%) 170. (0.00001) RY*(16) C 6 s( 0.00%)p 1.00( 4.74%)d20.10( 95.26%) 171. (0.00001) RY*(17) C 6 s( 0.00%)p 1.00( 53.54%)d 0.87( 46.46%) 172. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 0.86%)d99.99( 99.14%) 173. (0.00001) RY*(19) C 6 s( 32.32%)p 1.47( 47.64%)d 0.62( 20.04%) 174. (0.00001) RY*(20) C 6 s( 9.45%)p 7.39( 69.83%)d 2.19( 20.72%) 175. (0.00000) RY*(21) C 6 s( 0.00%)p 1.00( 97.18%)d 0.03( 2.82%) 176. (0.00000) RY*(22) C 6 s( 0.57%)p 5.15( 2.94%)d99.99( 96.49%) 177. (0.00609) RY*( 1) C 7 s( 0.50%)p99.99( 90.10%)d18.94( 9.41%) -0.0000 0.0212 0.0642 0.0199 -0.0001 0.0315 -0.9241 0.0545 -0.0138 0.0051 -0.2008 0.0492 -0.0081 -0.0000 -0.0000 -0.0000 -0.0000 -0.0460 0.1408 -0.0000 -0.0000 -0.0000 -0.0000 -0.0802 0.2550 -0.0262 0.0043 178. (0.00223) RY*( 2) C 7 s( 0.42%)p99.99( 98.24%)d 3.22( 1.34%) 0.0000 0.0084 0.0543 0.0282 -0.0188 0.0131 0.2112 -0.0416 -0.0803 -0.0385 -0.9477 0.1338 0.1096 -0.0000 -0.0000 -0.0000 -0.0000 0.0094 -0.1038 -0.0000 -0.0000 -0.0000 -0.0000 -0.0330 0.0302 -0.0228 0.0066 179. (0.00085) RY*( 3) C 7 s( 0.00%)p 1.00( 82.64%)d 0.21( 17.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 0.8849 0.1830 0.0980 0.0000 0.0000 -0.3929 0.0946 -0.0064 0.1011 0.0000 0.0000 0.0000 0.0000 180. (0.00077) RY*( 4) C 7 s( 35.81%)p 0.24( 8.55%)d 1.55( 55.64%) -0.0000 0.0015 0.5957 -0.0440 0.0352 0.0053 0.1938 -0.1684 -0.0897 0.0016 0.0942 0.0512 0.0085 0.0000 0.0000 0.0000 0.0000 -0.4024 0.2319 0.0000 0.0000 0.0000 0.0000 -0.4936 0.3017 0.0591 -0.0506 181. (0.00047) RY*( 5) C 7 s( 0.00%)p 1.00( 3.26%)d29.68( 96.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0096 -0.0580 -0.0504 0.1631 0.0000 0.0000 -0.0480 -0.2684 0.7667 0.5524 0.0000 0.0000 0.0000 0.0000 182. (0.00044) RY*( 6) C 7 s( 36.85%)p 0.54( 19.76%)d 1.18( 43.40%) -0.0000 0.0119 0.6057 -0.0369 0.0085 0.0271 -0.0735 0.2159 -0.1953 -0.0093 -0.0356 -0.2400 0.2184 -0.0000 -0.0000 -0.0000 -0.0000 0.2442 0.2235 -0.0000 -0.0000 -0.0000 -0.0000 0.3337 -0.4044 0.1898 -0.1162 183. (0.00027) RY*( 7) C 7 s( 12.69%)p 2.24( 28.47%)d 4.64( 58.84%) 0.0000 -0.0099 -0.2114 0.2828 -0.0463 -0.0134 -0.0392 -0.2412 0.0736 0.0076 -0.0231 -0.0955 0.4580 -0.0000 -0.0000 -0.0000 -0.0000 -0.5566 0.3524 -0.0000 -0.0000 -0.0000 -0.0000 0.1718 -0.2984 -0.1754 0.0714 184. (0.00015) RY*( 8) C 7 s( 3.96%)p10.69( 42.36%)d13.54( 53.67%) 0.0000 -0.0197 0.0099 0.1856 -0.0686 -0.0070 0.0069 0.1480 -0.2088 -0.0201 -0.0660 -0.5394 -0.2496 -0.0000 -0.0000 -0.0000 -0.0000 0.1094 0.0446 -0.0000 -0.0000 -0.0000 -0.0000 -0.3530 -0.1657 -0.5634 0.2309 185. (0.00009) RY*( 9) C 7 s( 0.00%)p 1.00( 16.26%)d 5.15( 83.74%) 186. (0.00008) RY*(10) C 7 s( 48.58%)p 0.90( 43.63%)d 0.16( 7.79%) 187. (0.00006) RY*(11) C 7 s( 28.57%)p 0.27( 7.67%)d 2.23( 63.76%) 188. (0.00004) RY*(12) C 7 s( 8.07%)p 2.92( 23.55%)d 8.47( 68.37%) 189. (0.00002) RY*(13) C 7 s( 6.77%)p 7.22( 48.84%)d 6.56( 44.39%) 190. (0.00003) RY*(14) C 7 s( 17.63%)p 3.58( 63.16%)d 1.09( 19.21%) 191. (0.00000) RY*(15) C 7 s( 0.00%)p 1.00( 98.52%)d 0.02( 1.48%) 192. (0.00000) RY*(16) C 7 s( 0.00%)p 1.00( 14.39%)d 5.95( 85.61%) 193. (0.00001) RY*(17) C 7 s( 3.52%)p24.43( 86.00%)d 2.98( 10.48%) 194. (0.00000) RY*(18) C 7 s( 0.00%)p 1.00( 1.25%)d79.10( 98.75%) 195. (0.00000) RY*(19) C 7 s( 0.00%)p 1.00( 83.71%)d 0.19( 16.29%) 196. (0.00000) RY*(20) C 7 s( 11.15%)p 1.92( 21.36%)d 6.05( 67.48%) 197. (0.00000) RY*(21) C 7 s( 84.53%)p 0.16( 13.18%)d 0.03( 2.28%) 198. (0.00000) RY*(22) C 7 s( 1.08%)p 4.85( 5.26%)d86.41( 93.66%) 199. (0.00075) RY*( 1) H 8 s( 99.99%)p 0.00( 0.01%) -0.0017 0.9999 0.0015 0.0068 -0.0092 0.0000 200. (0.00020) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 201. (0.00015) RY*( 3) H 8 s( 87.63%)p 0.14( 12.37%) 0.0066 0.0001 0.9361 -0.3414 -0.0847 0.0000 202. (0.00004) RY*( 4) H 8 s( 0.64%)p99.99( 99.36%) 203. (0.00004) RY*( 5) H 8 s( 11.78%)p 7.49( 88.22%) 204. (0.00088) RY*( 1) H 9 s( 98.89%)p 0.01( 1.11%) -0.0017 0.9944 0.0013 -0.0929 0.0497 0.0000 205. (0.00025) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 206. (0.00015) RY*( 3) H 9 s( 96.48%)p 0.04( 3.52%) 0.0030 -0.0047 0.9823 -0.1154 -0.1478 0.0000 207. (0.00006) RY*( 4) H 9 s( 3.59%)p26.87( 96.41%) 208. (0.00003) RY*( 5) H 9 s( 1.08%)p91.83( 98.92%) 209. (0.00501) RY*( 1) O 10 s( 14.28%)p 5.88( 83.93%)d 0.13( 1.79%) -0.0000 0.0047 0.3775 -0.0150 0.0009 -0.0150 0.8559 0.0357 0.0006 -0.0126 0.3172 0.0646 -0.0189 0.0000 0.0000 0.0000 0.0000 0.0540 0.0494 0.0000 0.0000 0.0000 0.0000 0.0604 0.0896 0.0264 0.0123 210. (0.00366) RY*( 2) O 10 s( 0.00%)p 1.00( 98.11%)d 0.02( 1.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0023 0.9484 -0.2848 0.0222 0.0000 0.0000 0.1083 0.0399 -0.0523 0.0529 0.0000 0.0000 0.0000 0.0000 211. (0.00152) RY*( 3) O 10 s( 1.18%)p79.23( 93.43%)d 4.57( 5.39%) -0.0000 -0.0093 0.1073 0.0105 -0.0086 -0.0038 -0.3658 0.1811 -0.0314 0.0155 0.8174 0.3108 -0.0425 0.0000 0.0000 0.0000 0.0000 -0.1278 -0.0478 0.0000 0.0000 0.0000 0.0000 -0.0855 0.0522 -0.1578 0.0185 212. (0.00094) RY*( 4) O 10 s( 10.95%)p 7.32( 80.23%)d 0.81( 8.82%) 0.0000 0.0145 0.3094 0.1161 0.0116 -0.0104 -0.1603 -0.8003 -0.0328 0.0042 0.0019 0.3673 -0.0065 -0.0000 -0.0000 -0.0000 -0.0000 0.1714 0.0715 -0.0000 -0.0000 -0.0000 -0.0000 0.0924 0.0300 0.2073 -0.0363 213. (0.00043) RY*( 5) O 10 s( 9.72%)p 7.02( 68.18%)d 2.27( 22.10%) -0.0000 -0.0107 0.3103 -0.0239 -0.0149 -0.0132 -0.0101 0.3263 -0.0219 0.0056 -0.4158 0.6299 0.0703 0.0000 0.0000 0.0000 0.0000 0.0723 0.0820 0.0000 0.0000 0.0000 0.0000 -0.4012 -0.0722 -0.2066 0.0133 214. (0.00018) RY*( 6) O 10 s( 0.00%)p 1.00( 56.46%)d 0.77( 43.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.2393 0.7122 0.0136 0.0000 0.0000 -0.0517 -0.1848 0.5434 0.3214 0.0000 0.0000 0.0000 0.0000 215. (0.00018) RY*( 7) O 10 s( 4.18%)p 1.57( 6.56%)d21.35( 89.26%) -0.0000 -0.0044 0.2035 0.0174 -0.0076 0.0277 -0.0187 -0.0088 0.0635 -0.0402 -0.1773 0.1408 -0.0865 -0.0000 -0.0000 -0.0000 -0.0000 -0.5708 -0.0406 -0.0000 -0.0000 -0.0000 -0.0000 0.6392 -0.1295 -0.3695 0.0581 216. (0.00014) RY*( 8) O 10 s( 42.25%)p 0.95( 40.33%)d 0.41( 17.42%) 0.0000 0.0054 0.6417 0.1027 -0.0116 -0.0047 -0.2511 0.1357 0.0472 -0.0031 0.0029 -0.4487 0.3439 0.0000 0.0000 0.0000 0.0000 0.3348 -0.0712 0.0000 0.0000 0.0000 0.0000 0.1059 -0.1549 -0.1424 0.0395 217. (0.00012) RY*( 9) O 10 s( 0.00%)p 1.00( 15.23%)d 5.57( 84.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 -0.0647 -0.3840 0.0155 0.0000 0.0000 -0.6829 -0.0500 0.0892 0.6089 0.0000 0.0000 0.0000 0.0000 218. (0.00009) RY*(10) O 10 s( 3.37%)p 6.76( 22.81%)d21.89( 73.81%) 219. (0.00003) RY*(11) O 10 s( 7.50%)p 9.47( 71.06%)d 2.86( 21.44%) 220. (0.00003) RY*(12) O 10 s( 1.78%)p53.54( 95.10%)d 1.76( 3.13%) 221. (0.00003) RY*(13) O 10 s( 18.73%)p 0.67( 12.49%)d 3.67( 68.78%) 222. (0.00001) RY*(14) O 10 s( 0.39%)p33.26( 12.96%)d99.99( 86.65%) 223. (0.00001) RY*(15) O 10 s( 0.00%)p 1.00( 4.39%)d21.80( 95.61%) 224. (0.00001) RY*(16) O 10 s( 0.00%)p 1.00( 26.59%)d 2.76( 73.41%) 225. (0.00000) RY*(17) O 10 s( 99.12%)p 0.01( 0.75%)d 0.00( 0.14%) 226. (0.00000) RY*(18) O 10 s( 0.00%)p 1.00( 96.78%)d 0.03( 3.22%) 227. (0.00000) RY*(19) O 10 s( 0.00%)p 1.00( 2.56%)d38.04( 97.44%) 228. (0.00000) RY*(20) O 10 s( 0.11%)p71.16( 7.85%)d99.99( 92.04%) 229. (0.00001) RY*(21) O 10 s( 86.17%)p 0.05( 4.26%)d 0.11( 9.57%) 230. (0.00000) RY*(22) O 10 s( 0.26%)p 2.27( 0.59%)d99.99( 99.15%) 231. (0.00425) RY*( 1) C 11 s( 1.43%)p59.01( 84.16%)d10.11( 14.41%) -0.0000 0.0166 0.1162 0.0198 -0.0092 0.0186 0.0616 -0.0394 -0.0439 0.0378 0.9060 0.0567 -0.0919 0.0000 0.0000 0.0000 0.0000 0.2542 -0.1219 -0.0000 -0.0000 -0.0000 0.0000 0.2076 -0.1400 0.0444 -0.0055 232. (0.00257) RY*( 2) C 11 s( 3.51%)p26.93( 94.44%)d 0.59( 2.06%) 0.0000 0.0098 0.1859 0.0195 -0.0066 0.0004 0.9623 -0.0361 0.0169 0.0310 -0.0717 0.0096 -0.1028 0.0000 0.0000 0.0000 0.0000 -0.1162 0.0517 -0.0000 -0.0000 -0.0000 0.0000 0.0104 -0.0497 -0.0334 0.0265 233. (0.00227) RY*( 3) C 11 s( 72.56%)p 0.14( 10.19%)d 0.24( 17.25%) -0.0000 0.0065 0.8517 -0.0121 -0.0051 0.0409 -0.1566 -0.1249 -0.0293 0.0232 -0.2222 0.0071 -0.0965 0.0000 0.0000 0.0000 0.0000 0.2943 0.1042 -0.0000 -0.0000 -0.0000 0.0000 0.1679 0.0786 0.2006 -0.0202 234. (0.00202) RY*( 4) C 11 s( 0.00%)p 1.00( 20.09%)d 3.98( 79.91%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0305 -0.0777 -0.4261 -0.1113 -0.0000 -0.0000 0.0449 0.2087 0.8674 -0.0325 -0.0000 0.0000 -0.0000 -0.0000 235. (0.00060) RY*( 5) C 11 s( 0.00%)p 1.00( 94.62%)d 0.06( 5.38%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0132 0.8503 -0.3236 0.3439 0.0000 0.0000 -0.1610 -0.1664 0.0105 0.0073 0.0000 -0.0000 0.0000 0.0000 236. (0.00058) RY*( 6) C 11 s( 7.23%)p 5.66( 40.90%)d 7.18( 51.87%) -0.0000 0.0088 0.2636 -0.0504 0.0123 0.0094 0.0036 0.3197 0.0763 -0.0155 0.2183 -0.4906 0.1111 -0.0000 -0.0000 -0.0000 -0.0000 -0.0420 0.0169 0.0000 0.0000 0.0000 -0.0000 -0.7057 0.1030 -0.0025 -0.0901 237. (0.00047) RY*( 7) C 11 s( 13.99%)p 1.28( 17.88%)d 4.87( 68.13%) 0.0000 -0.0046 0.3218 -0.1882 0.0298 -0.0124 -0.1633 0.2056 0.0977 0.0246 0.1658 0.2622 -0.0578 0.0000 0.0000 0.0000 0.0000 -0.7793 0.0965 -0.0000 -0.0000 -0.0000 0.0000 0.1200 -0.0821 -0.1798 0.1057 238. (0.00033) RY*( 8) C 11 s( 12.94%)p 4.29( 55.53%)d 2.44( 31.53%) 0.0000 -0.0059 0.0325 0.3582 0.0024 -0.0108 -0.0547 -0.4515 0.1223 0.0082 0.0890 -0.5157 0.2438 -0.0000 -0.0000 -0.0000 -0.0000 -0.1673 0.3653 0.0000 0.0000 0.0000 -0.0000 0.2032 -0.0604 -0.2563 0.2080 239. (0.00019) RY*( 9) C 11 s( 0.00%)p 1.00( 30.00%)d 2.33( 70.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0109 -0.0440 -0.5450 -0.0296 -0.0000 -0.0000 0.6926 0.0971 -0.3228 0.3267 -0.0000 0.0000 -0.0000 0.0000 240. (0.00014) RY*(10) C 11 s( 0.67%)p71.32( 47.66%)d77.34( 51.67%) 0.0000 0.0039 0.0534 0.0550 0.0280 -0.0004 -0.0452 0.0425 0.4787 -0.0003 -0.1217 -0.2868 -0.3827 -0.0000 -0.0000 -0.0000 -0.0000 0.0261 -0.6341 0.0000 0.0000 0.0000 -0.0000 0.1491 -0.0544 -0.2703 0.1254 241. (0.00012) RY*(11) C 11 s( 0.00%)p 1.00( 3.81%)d25.23( 96.19%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0143 -0.0796 -0.1307 -0.1205 0.0000 0.0000 -0.5424 0.1554 -0.0657 0.7995 0.0000 -0.0000 0.0000 0.0000 242. (0.00005) RY*(12) C 11 s( 12.58%)p 3.80( 47.86%)d 3.15( 39.56%) 243. (0.00005) RY*(13) C 11 s( 8.95%)p 6.11( 54.66%)d 4.07( 36.39%) 244. (0.00002) RY*(14) C 11 s( 4.14%)p15.44( 63.96%)d 7.70( 31.90%) 245. (0.00002) RY*(15) C 11 s( 1.35%)p 8.54( 11.56%)d64.31( 87.09%) 246. (0.00001) RY*(16) C 11 s( 0.00%)p 1.00( 16.15%)d 5.19( 83.85%) 247. (0.00001) RY*(17) C 11 s( 0.00%)p 1.00( 99.13%)d 0.01( 0.87%) 248. (0.00000) RY*(18) C 11 s( 92.91%)p 0.06( 5.96%)d 0.01( 1.13%) 249. (0.00001) RY*(19) C 11 s( 66.65%)p 0.33( 22.23%)d 0.17( 11.12%) 250. (0.00000) RY*(20) C 11 s( 0.42%)p62.92( 26.19%)d99.99( 73.39%) 251. (0.00000) RY*(21) C 11 s( 0.00%)p 1.00( 36.33%)d 1.75( 63.67%) 252. (0.00000) RY*(22) C 11 s( 0.52%)p33.76( 17.40%)d99.99( 82.08%) 253. (0.01775) RY*( 1) C 12 s( 7.68%)p11.99( 92.04%)d 0.04( 0.28%) -0.0000 0.0303 0.2744 -0.0210 -0.0104 0.0523 -0.8249 -0.0530 -0.0123 0.0337 -0.4812 -0.0326 -0.0219 -0.0000 -0.0000 -0.0000 -0.0000 -0.0057 0.0158 -0.0000 -0.0000 -0.0000 -0.0000 -0.0374 -0.0023 -0.0179 -0.0286 254. (0.00714) RY*( 2) C 12 s( 8.94%)p 7.53( 67.30%)d 2.66( 23.76%) 0.0000 0.0263 0.2785 0.1043 -0.0169 0.0199 -0.3438 0.1132 -0.0592 -0.0390 0.7140 -0.1559 0.0487 0.0000 0.0000 0.0000 0.0000 -0.3415 0.0320 0.0000 0.0000 0.0000 0.0000 0.3166 -0.0396 0.0985 0.0918 255. (0.00223) RY*( 3) C 12 s( 26.52%)p 1.04( 27.71%)d 1.73( 45.77%) -0.0000 0.0085 0.4801 -0.1828 -0.0355 0.0039 -0.0309 -0.2180 -0.0467 0.0091 0.3697 0.2992 0.0117 0.0000 0.0000 0.0000 0.0000 0.5443 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.3854 0.0545 -0.0972 -0.0232 256. (0.00214) RY*( 4) C 12 s( 0.00%)p 1.00( 6.81%)d13.68( 93.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0270 0.1384 -0.1866 0.1159 0.0000 0.0000 0.5932 0.0609 0.7468 0.1361 0.0000 0.0000 0.0000 0.0000 257. (0.00098) RY*( 5) C 12 s( 3.70%)p 8.97( 33.13%)d17.10( 63.18%) 0.0000 -0.0000 0.1678 -0.0736 0.0581 0.0321 0.0825 0.4889 -0.2777 0.0095 -0.0401 0.0748 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.4546 0.0036 -0.0000 -0.0000 -0.0000 -0.0000 -0.6461 0.0437 0.0708 0.0273 258. (0.00090) RY*( 6) C 12 s( 0.00%)p 1.00( 41.17%)d 1.43( 58.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0418 -0.6174 -0.0356 0.1656 0.0000 0.0000 0.6033 0.2282 -0.3980 -0.1179 0.0000 0.0000 0.0000 0.0000 259. (0.00062) RY*( 7) C 12 s( 50.20%)p 0.81( 40.41%)d 0.19( 9.39%) 0.0000 -0.0176 0.7049 -0.0031 -0.0690 0.0254 0.4048 0.0177 0.0234 -0.0209 -0.3110 -0.3157 0.2047 0.0000 0.0000 0.0000 0.0000 -0.0182 -0.0522 0.0000 0.0000 0.0000 0.0000 0.2357 -0.0990 0.0748 0.1410 260. (0.00012) RY*( 8) C 12 s( 11.20%)p 4.06( 45.47%)d 3.87( 43.33%) -0.0000 0.0052 -0.2172 0.2459 -0.0658 -0.0050 -0.0872 -0.3174 -0.0951 0.0087 0.0487 -0.3151 0.4853 -0.0000 -0.0000 -0.0000 -0.0000 0.0888 0.0218 -0.0000 -0.0000 -0.0000 -0.0000 -0.3697 -0.2235 0.2930 0.3905 261. (0.00008) RY*( 9) C 12 s( 42.00%)p 0.52( 21.85%)d 0.86( 36.15%) 262. (0.00002) RY*(10) C 12 s( 0.00%)p 1.00( 85.10%)d 0.18( 14.90%) 263. (0.00002) RY*(11) C 12 s( 25.71%)p 1.37( 35.35%)d 1.51( 38.94%) 264. (0.00000) RY*(12) C 12 s( 0.00%)p 1.00( 93.59%)d 0.07( 6.41%) 265. (0.00001) RY*(13) C 12 s( 26.47%)p 1.35( 35.74%)d 1.43( 37.79%) 266. (0.00000) RY*(14) C 12 s( 0.97%)p 2.67( 2.59%)d99.17( 96.43%) 267. (0.00001) RY*(15) C 12 s( 6.96%)p 9.56( 66.56%)d 3.81( 26.48%) 268. (0.00000) RY*(16) C 12 s( 0.00%)p 1.00( 13.00%)d 6.69( 87.00%) 269. (0.00001) RY*(17) C 12 s( 3.07%)p27.87( 85.63%)d 3.68( 11.30%) 270. (0.00000) RY*(18) C 12 s( 0.00%)p 1.00( 1.49%)d65.96( 98.51%) 271. (0.00000) RY*(19) C 12 s( 0.00%)p 1.00( 59.00%)d 0.69( 41.00%) 272. (0.00000) RY*(20) C 12 s( 0.30%)p99.99( 40.36%)d99.99( 59.35%) 273. (0.00000) RY*(21) C 12 s( 33.94%)p 0.12( 4.24%)d 1.82( 61.83%) 274. (0.00001) RY*(22) C 12 s( 52.31%)p 0.04( 1.94%)d 0.87( 45.74%) 275. (0.00238) RY*( 1) O 13 s( 11.70%)p 7.23( 84.60%)d 0.32( 3.70%) 0.0000 0.0080 0.3409 -0.0278 -0.0013 -0.0007 0.7988 0.0748 -0.0080 -0.0028 -0.4261 -0.0778 0.1209 0.0000 0.0000 0.0000 0.0000 0.0045 -0.1039 0.0000 0.0000 0.0000 0.0000 0.1225 -0.0915 -0.0484 -0.0210 276. (0.00097) RY*( 2) O 13 s( 0.00%)p 1.00( 83.46%)d 0.20( 16.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0032 0.9026 -0.1265 0.0621 0.0000 0.0000 -0.3586 0.0589 0.0787 -0.1647 0.0000 0.0000 0.0000 0.0000 277. (0.00074) RY*( 3) O 13 s( 15.13%)p 3.06( 46.35%)d 2.54( 38.51%) -0.0000 0.0138 0.3887 0.0045 0.0047 -0.0098 -0.4740 0.1122 0.0072 0.0005 -0.4152 0.1727 0.1548 -0.0000 -0.0000 -0.0000 -0.0000 0.3862 0.0682 -0.0000 -0.0000 -0.0000 -0.0000 0.4530 -0.1120 0.1126 -0.0310 278. (0.00021) RY*( 4) O 13 s( 4.84%)p11.49( 55.57%)d 8.19( 39.59%) -0.0000 0.0050 0.2079 0.0711 0.0069 -0.0199 0.1094 0.3794 -0.0535 0.0549 0.5984 0.0689 0.1751 0.0000 0.0000 0.0000 0.0000 -0.3164 0.0353 0.0000 0.0000 0.0000 0.0000 0.5055 -0.0574 0.1834 -0.0460 279. (0.00020) RY*( 5) O 13 s( 0.00%)p 1.00( 22.06%)d 3.53( 77.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0157 0.2563 -0.3545 0.1703 0.0000 0.0000 0.7101 -0.1718 -0.4857 -0.0984 0.0000 0.0000 0.0000 0.0000 280. (0.00012) RY*( 6) O 13 s( 28.02%)p 0.75( 21.00%)d 1.82( 50.98%) -0.0000 -0.0156 0.5013 -0.1692 -0.0050 0.0081 -0.2501 -0.2623 0.1470 0.0216 -0.1286 -0.1283 0.1533 -0.0000 -0.0000 -0.0000 -0.0000 -0.6544 0.1556 -0.0000 -0.0000 -0.0000 -0.0000 -0.1498 0.0872 -0.1631 0.0274 281. (0.00004) RY*( 7) O 13 s( 8.87%)p 6.61( 58.65%)d 3.66( 32.47%) 282. (0.00002) RY*( 8) O 13 s( 0.00%)p 1.00( 52.78%)d 0.89( 47.22%) 283. (0.00002) RY*( 9) O 13 s( 6.28%)p13.28( 83.41%)d 1.64( 10.31%) 284. (0.00000) RY*(10) O 13 s( 90.49%)p 0.09( 8.41%)d 0.01( 1.10%) 285. (0.00000) RY*(11) O 13 s( 0.90%)p99.99( 98.33%)d 0.86( 0.77%) 286. (0.00000) RY*(12) O 13 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 287. (0.00000) RY*(13) O 13 s( 99.94%)p 0.00( 0.04%)d 0.00( 0.02%) 288. (0.00000) RY*(14) O 13 s( 3.63%)p 1.12( 4.07%)d25.39( 92.30%) 289. (0.00001) RY*(15) O 13 s( 26.54%)p 1.55( 41.14%)d 1.22( 32.32%) 290. (0.00000) RY*(16) O 13 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 291. (0.00000) RY*(17) O 13 s( 0.00%)p 1.00( 37.37%)d 1.68( 62.63%) 292. (0.00000) RY*(18) O 13 s( 0.00%)p 1.00( 4.55%)d20.99( 95.45%) 293. (0.00000) RY*(19) O 13 s( 2.61%)p34.31( 89.46%)d 3.04( 7.93%) 294. (0.00000) RY*(20) O 13 s( 0.82%)p 1.54( 1.25%)d99.99( 97.93%) 295. (0.00001) RY*(21) O 13 s( 0.28%)p29.22( 8.22%)d99.99( 91.50%) 296. (0.00000) RY*(22) O 13 s( 0.03%)p 5.95( 0.20%)d99.99( 99.76%) 297. (0.00165) RY*( 1) H 14 s( 93.76%)p 0.07( 6.24%) -0.0096 0.9682 0.0059 -0.1200 0.2190 0.0000 298. (0.00062) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 299. (0.00051) RY*( 3) H 14 s( 72.83%)p 0.37( 27.17%) 0.0052 -0.0627 0.8511 0.3058 0.4221 0.0000 300. (0.00027) RY*( 4) H 14 s( 28.05%)p 2.57( 71.95%) -0.0045 0.1405 0.5106 -0.2936 -0.7958 -0.0000 301. (0.00001) RY*( 5) H 14 s( 5.41%)p17.48( 94.59%) 302. (0.00458) RY*( 1) O 15 s( 10.42%)p 8.33( 86.87%)d 0.26( 2.70%) 0.0000 -0.0014 0.3206 -0.0384 -0.0015 -0.0202 0.3707 0.0612 0.0059 0.0222 -0.8521 0.0126 0.0181 -0.0000 -0.0000 -0.0000 -0.0000 0.0872 -0.0955 -0.0000 -0.0000 -0.0000 -0.0000 -0.0706 0.0721 -0.0073 0.0095 303. (0.00090) RY*( 2) O 15 s( 0.00%)p 1.00( 86.78%)d 0.15( 13.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0044 0.9266 -0.0801 0.0534 0.0000 0.0000 -0.2843 0.1794 0.1369 0.0204 0.0000 0.0000 0.0000 0.0000 304. (0.00038) RY*( 3) O 15 s( 48.62%)p 0.47( 22.99%)d 0.58( 28.39%) 0.0000 0.0116 0.6713 -0.1879 0.0103 -0.0441 -0.0965 0.0543 -0.1200 0.0100 0.2608 -0.3635 0.0334 0.0000 0.0000 0.0000 0.0000 -0.0814 -0.0290 0.0000 0.0000 0.0000 0.0000 -0.5234 0.0458 0.0160 0.0090 305. (0.00018) RY*( 4) O 15 s( 25.82%)p 2.78( 71.91%)d 0.09( 2.26%) -0.0000 -0.0076 0.0638 0.5038 -0.0172 0.0126 0.7238 0.2876 -0.0499 0.0033 0.3223 -0.0737 -0.0236 0.0000 0.0000 0.0000 0.0000 -0.0105 0.0584 0.0000 0.0000 0.0000 0.0000 0.0071 -0.0663 -0.1177 0.0284 306. (0.00019) RY*( 5) O 15 s( 0.00%)p 1.00( 46.62%)d 1.15( 53.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0052 -0.2440 -0.6307 0.0939 0.0000 0.0000 -0.2076 0.1249 0.6734 -0.1472 0.0000 0.0000 0.0000 0.0000 307. (0.00012) RY*( 6) O 15 s( 23.40%)p 0.73( 17.03%)d 2.55( 59.58%) 0.0000 0.0201 -0.0869 0.4754 0.0017 -0.0520 -0.2600 0.1462 -0.1031 -0.0376 -0.2301 0.0215 -0.1145 -0.0000 -0.0000 -0.0000 -0.0000 -0.6040 0.1036 -0.0000 -0.0000 -0.0000 -0.0000 -0.2439 -0.1766 0.3586 0.0309 308. (0.00010) RY*( 7) O 15 s( 24.48%)p 1.96( 48.03%)d 1.12( 27.48%) 309. (0.00006) RY*( 8) O 15 s( 3.08%)p14.81( 45.66%)d16.63( 51.26%) 310. (0.00003) RY*( 9) O 15 s( 0.00%)p 1.00( 46.87%)d 1.13( 53.13%) 311. (0.00003) RY*(10) O 15 s( 36.93%)p 0.75( 27.56%)d 0.96( 35.51%) 312. (0.00000) RY*(11) O 15 s( 99.84%)p 0.00( 0.14%)d 0.00( 0.01%) 313. (0.00000) RY*(12) O 15 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 314. (0.00001) RY*(13) O 15 s( 9.10%)p 9.63( 87.64%)d 0.36( 3.26%) 315. (0.00000) RY*(14) O 15 s( 2.99%)p 0.70( 2.08%)d31.77( 94.93%) 316. (0.00000) RY*(15) O 15 s( 0.00%)p 1.00( 8.22%)d11.16( 91.78%) 317. (0.00000) RY*(16) O 15 s( 0.00%)p 1.00( 10.65%)d 8.39( 89.35%) 318. (0.00000) RY*(17) O 15 s( 0.91%)p99.99( 96.00%)d 3.39( 3.09%) 319. (0.00000) RY*(18) O 15 s( 0.00%)p 1.00( 1.57%)d62.81( 98.43%) 320. (0.00001) RY*(19) O 15 s( 8.69%)p 9.83( 85.43%)d 0.68( 5.88%) 321. (0.00000) RY*(20) O 15 s( 1.29%)p 0.61( 0.79%)d75.97( 97.92%) 322. (0.00001) RY*(21) O 15 s( 3.90%)p 2.24( 8.71%)d22.43( 87.39%) 323. (0.00000) RY*(22) O 15 s( 0.52%)p 0.26( 0.14%)d99.99( 99.34%) 324. (0.00180) RY*( 1) H 16 s( 99.70%)p 0.00( 0.30%) 0.0053 0.9985 0.0004 0.0001 0.0402 0.0367 325. (0.00021) RY*( 2) H 16 s( 62.70%)p 0.59( 37.30%) -0.0010 0.0053 0.7918 0.5505 -0.2411 0.1087 326. (0.00012) RY*( 3) H 16 s( 22.34%)p 3.48( 77.66%) -0.0032 -0.0345 0.4714 -0.3274 0.8172 0.0390 327. (0.00008) RY*( 4) H 16 s( 11.60%)p 7.62( 88.40%) 328. (0.00006) RY*( 5) H 16 s( 3.68%)p26.15( 96.32%) 329. (0.00180) RY*( 1) H 17 s( 99.70%)p 0.00( 0.30%) 0.0053 0.9985 0.0004 0.0001 0.0402 -0.0367 330. (0.00021) RY*( 2) H 17 s( 62.70%)p 0.59( 37.30%) -0.0010 0.0053 0.7918 0.5505 -0.2411 -0.1087 331. (0.00012) RY*( 3) H 17 s( 22.34%)p 3.48( 77.66%) -0.0032 -0.0345 0.4714 -0.3274 0.8172 -0.0390 332. (0.00008) RY*( 4) H 17 s( 11.60%)p 7.62( 88.40%) 333. (0.00006) RY*( 5) H 17 s( 3.68%)p26.15( 96.32%) 334. (0.00086) RY*( 1) H 18 s( 99.79%)p 0.00( 0.21%) -0.0024 0.9989 -0.0005 -0.0463 -0.0025 0.0000 335. (0.00021) RY*( 2) H 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 336. (0.00015) RY*( 3) H 18 s( 91.02%)p 0.10( 8.98%) 0.0050 0.0120 0.9540 0.2389 0.1809 0.0000 337. (0.00004) RY*( 4) H 18 s( 3.09%)p31.32( 96.91%) 338. (0.00005) RY*( 5) H 18 s( 6.14%)p15.27( 93.86%) 339. (0.00061) RY*( 1) H 19 s( 99.96%)p 0.00( 0.04%) -0.0015 0.9998 0.0019 -0.0191 0.0045 0.0000 340. (0.00019) RY*( 2) H 19 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 341. (0.00015) RY*( 3) H 19 s( 86.39%)p 0.16( 13.61%) 0.0069 -0.0012 0.9294 0.1110 0.3518 0.0000 342. (0.00005) RY*( 4) H 19 s( 0.64%)p99.99( 99.36%) 343. (0.00004) RY*( 5) H 19 s( 13.05%)p 6.66( 86.95%) 344. (0.00077) RY*( 1) H 20 s( 95.18%)p 0.05( 4.82%) -0.0030 0.9756 -0.0007 0.2093 -0.0658 0.0000 345. (0.00011) RY*( 2) H 20 s( 53.67%)p 0.86( 46.33%) 0.0032 -0.0561 0.7305 0.0507 -0.6788 0.0000 346. (0.00010) RY*( 3) H 20 s( 0.00%)p 1.00(100.00%) 347. (0.00007) RY*( 4) H 20 s( 39.24%)p 1.55( 60.76%) 348. (0.00002) RY*( 5) H 20 s( 11.93%)p 7.38( 88.07%) 349. (0.00081) RY*( 1) H 21 s( 96.95%)p 0.03( 3.05%) -0.0030 0.9846 0.0061 0.1134 -0.1157 -0.0652 350. (0.00014) RY*( 2) H 21 s( 45.21%)p 1.21( 54.79%) 0.0002 -0.0937 0.6658 0.4996 -0.4482 0.3121 351. (0.00010) RY*( 3) H 21 s( 2.02%)p48.47( 97.98%) 352. (0.00006) RY*( 4) H 21 s( 54.48%)p 0.84( 45.52%) 353. (0.00004) RY*( 5) H 21 s( 1.36%)p72.61( 98.64%) 354. (0.00081) RY*( 1) H 22 s( 96.95%)p 0.03( 3.05%) -0.0030 0.9846 0.0061 0.1134 -0.1157 0.0652 355. (0.00014) RY*( 2) H 22 s( 45.21%)p 1.21( 54.79%) 0.0002 -0.0937 0.6658 0.4996 -0.4482 -0.3121 356. (0.00010) RY*( 3) H 22 s( 2.02%)p48.47( 97.98%) 357. (0.00006) RY*( 4) H 22 s( 54.48%)p 0.84( 45.52%) 358. (0.00004) RY*( 5) H 22 s( 1.36%)p72.61( 98.64%) 359. (0.01629) BD*( 1) C 1 - C 2 ( 50.97%) 0.7139* C 1 s( 30.56%)p 2.27( 69.34%)d 0.00( 0.10%) 0.0003 0.5525 0.0183 0.0018 0.0001 0.5854 -0.0073 -0.0116 -0.0013 -0.5919 0.0081 0.0103 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 -0.0272 0.0010 -0.0000 0.0000 -0.0000 -0.0000 -0.0009 0.0005 -0.0162 0.0006 ( 49.03%) -0.7002* C 2 s( 31.53%)p 2.17( 68.43%)d 0.00( 0.05%) -0.0001 0.5615 0.0024 -0.0035 -0.0009 -0.5834 -0.0018 0.0051 0.0021 0.5864 0.0053 -0.0056 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0062 -0.0133 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0000 -0.0157 0.0004 360. (0.00401) BD*( 1) C 1 - H 20 ( 39.86%) 0.6313* C 1 s( 23.39%)p 3.27( 76.53%)d 0.00( 0.08%) -0.0001 0.4836 -0.0040 -0.0008 -0.0001 -0.8039 0.0007 -0.0051 0.0006 -0.3445 -0.0185 0.0017 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0204 0.0025 -0.0000 0.0000 -0.0000 -0.0000 0.0117 0.0038 -0.0153 -0.0002 ( 60.14%) -0.7755* H 20 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0005 0.0003 0.0143 0.0061 -0.0000 361. (0.00956) BD*( 1) C 1 - H 21 ( 39.62%) 0.6294* C 1 s( 23.03%)p 3.34( 76.88%)d 0.00( 0.09%) 0.0001 -0.4798 0.0066 0.0003 -0.0000 -0.0681 -0.0151 0.0011 -0.0002 -0.5144 0.0047 -0.0025 0.0006 -0.7066 -0.0053 -0.0033 -0.0020 -0.0029 -0.0015 -0.0059 0.0011 -0.0244 -0.0011 0.0062 0.0015 -0.0144 -0.0020 ( 60.38%) -0.7771* H 21 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0013 -0.0000 0.0007 0.0091 0.0122 362. (0.00956) BD*( 1) C 1 - H 22 ( 39.62%) 0.6294* C 1 s( 23.03%)p 3.34( 76.88%)d 0.00( 0.09%) 0.0001 -0.4798 0.0066 0.0003 -0.0000 -0.0681 -0.0151 0.0011 -0.0002 -0.5144 0.0047 -0.0025 0.0006 0.7066 0.0053 0.0033 0.0020 -0.0029 -0.0015 0.0059 -0.0011 0.0244 0.0011 0.0062 0.0015 -0.0144 -0.0020 ( 60.38%) -0.7771* H 22 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0013 -0.0000 0.0007 0.0091 -0.0122 363. (0.02461) BD*( 1) C 2 - C 3 ( 49.51%) 0.7036* C 2 s( 33.77%)p 1.96( 66.15%)d 0.00( 0.08%) -0.0000 -0.5811 0.0015 -0.0008 -0.0004 -0.7821 0.0005 0.0089 0.0016 -0.2217 0.0232 0.0009 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0033 -0.0079 -0.0000 -0.0000 -0.0000 -0.0000 -0.0128 -0.0124 0.0191 0.0010 ( 50.49%) -0.7106* C 3 s( 36.11%)p 1.77( 63.78%)d 0.00( 0.11%) -0.0001 -0.6009 0.0059 -0.0012 -0.0005 0.7792 -0.0174 -0.0137 0.0005 0.1719 0.0246 -0.0068 0.0031 -0.0000 -0.0000 -0.0000 -0.0000 -0.0145 -0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.0122 -0.0100 0.0248 -0.0032 364. (0.02316) BD*( 1) C 2 - C 7 ( 49.52%) 0.7037* C 2 s( 34.59%)p 1.89( 65.34%)d 0.00( 0.07%) -0.0000 -0.5881 0.0023 -0.0026 -0.0005 0.2164 -0.0240 -0.0010 0.0005 0.7784 -0.0013 -0.0085 -0.0012 -0.0000 -0.0000 -0.0000 -0.0000 -0.0034 -0.0078 -0.0000 -0.0000 -0.0000 -0.0000 0.0136 0.0125 0.0162 0.0025 ( 50.48%) -0.7105* C 7 s( 36.64%)p 1.73( 63.25%)d 0.00( 0.11%) -0.0001 -0.6053 0.0045 -0.0016 -0.0011 -0.1702 -0.0254 0.0070 -0.0037 -0.7761 0.0193 0.0122 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0143 -0.0016 -0.0000 -0.0000 -0.0000 -0.0000 0.0129 0.0099 0.0249 -0.0031 365. (0.33733) BD*( 2) C 2 - C 7 ( 49.66%) 0.7047* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0102 -0.0176 -0.0065 -0.0000 -0.0000 -0.0079 0.0012 0.0149 0.0087 -0.0000 -0.0000 -0.0000 -0.0000 ( 50.34%) -0.7095* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0157 -0.0195 -0.0025 -0.0000 -0.0000 -0.0108 -0.0025 -0.0130 -0.0041 -0.0000 -0.0000 -0.0000 -0.0000 366. (0.01283) BD*( 1) C 3 - C 4 ( 50.24%) 0.7088* C 3 s( 35.81%)p 1.79( 64.07%)d 0.00( 0.12%) -0.0000 0.5983 -0.0151 -0.0017 0.0002 0.5823 -0.0400 -0.0052 -0.0000 -0.5473 -0.0173 0.0112 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0184 -0.0102 0.0000 0.0000 0.0000 0.0000 -0.0063 0.0022 -0.0262 0.0042 ( 49.76%) -0.7054* C 4 s( 36.75%)p 1.72( 63.15%)d 0.00( 0.10%) -0.0001 0.6059 -0.0192 -0.0004 -0.0008 -0.5484 -0.0162 0.0116 -0.0022 0.5733 -0.0403 -0.0055 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0143 -0.0118 0.0000 0.0000 0.0000 0.0000 0.0080 -0.0012 -0.0247 0.0019 367. (0.30933) BD*( 2) C 3 - C 4 ( 51.04%) 0.7144* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0176 0.0215 0.0015 -0.0000 -0.0000 0.0033 0.0045 -0.0158 -0.0052 0.0000 0.0000 0.0000 0.0000 ( 48.96%) -0.6997* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9994 0.0194 0.0204 0.0011 -0.0000 0.0000 -0.0181 -0.0050 -0.0016 0.0058 0.0000 -0.0000 0.0000 0.0000 368. (0.01423) BD*( 1) C 3 - H 19 ( 39.76%) 0.6305* C 3 s( 27.93%)p 2.58( 72.02%)d 0.00( 0.04%) 0.0004 -0.5282 -0.0174 -0.0003 0.0008 -0.2265 0.0022 -0.0002 -0.0001 -0.8178 -0.0133 -0.0006 0.0028 -0.0000 -0.0000 -0.0000 -0.0000 -0.0063 -0.0068 -0.0000 -0.0000 -0.0000 -0.0000 0.0116 0.0100 0.0096 0.0029 ( 60.24%) -0.7762* H 19 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0008 0.0059 0.0198 -0.0000 369. (0.02286) BD*( 1) C 4 - C 5 ( 50.78%) 0.7126* C 4 s( 34.32%)p 1.91( 65.54%)d 0.00( 0.14%) 0.0002 0.5858 -0.0070 -0.0002 0.0015 -0.1774 -0.0284 0.0055 -0.0037 -0.7890 0.0224 0.0100 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0142 0.0041 0.0000 0.0000 0.0000 0.0000 -0.0162 -0.0094 -0.0283 0.0033 ( 49.22%) -0.7015* C 5 s( 36.95%)p 1.70( 62.99%)d 0.00( 0.06%) -0.0002 0.6079 0.0004 -0.0003 -0.0002 0.2338 -0.0332 0.0000 0.0003 0.7575 0.0179 -0.0074 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0116 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0126 0.0069 -0.0144 -0.0059 370. (0.01278) BD*( 1) C 4 - H 18 ( 38.94%) 0.6240* C 4 s( 28.80%)p 2.47( 71.16%)d 0.00( 0.04%) 0.0003 -0.5362 -0.0211 -0.0003 0.0006 -0.8158 -0.0102 0.0009 0.0042 -0.2144 -0.0016 -0.0035 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0020 -0.0064 -0.0000 -0.0000 -0.0000 -0.0000 -0.0117 -0.0104 0.0115 0.0021 ( 61.06%) -0.7814* H 18 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0015 -0.0006 0.0205 0.0039 -0.0000 371. (0.02873) BD*( 1) C 5 - C 6 ( 49.71%) 0.7050* C 5 s( 38.64%)p 1.59( 61.30%)d 0.00( 0.06%) -0.0001 -0.6216 -0.0047 0.0003 0.0000 0.7338 0.0014 -0.0055 -0.0003 0.2729 -0.0093 -0.0024 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0127 0.0030 -0.0000 -0.0000 -0.0000 -0.0000 -0.0111 0.0075 0.0136 0.0051 ( 50.29%) -0.7092* C 6 s( 34.66%)p 1.88( 65.21%)d 0.00( 0.13%) -0.0000 -0.5887 -0.0047 -0.0008 -0.0018 -0.7890 0.0195 0.0112 -0.0015 -0.1687 -0.0218 0.0070 -0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.0134 -0.0031 -0.0000 -0.0000 -0.0000 -0.0000 -0.0168 -0.0090 0.0273 -0.0038 372. (0.38719) BD*( 2) C 5 - C 6 ( 53.07%) 0.7285* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9997 0.0125 0.0122 0.0062 -0.0000 0.0000 -0.0184 0.0002 0.0030 0.0025 0.0000 0.0000 -0.0000 -0.0000 ( 46.93%) -0.6851* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9995 0.0201 0.0147 0.0034 -0.0000 -0.0000 0.0162 0.0011 0.0118 0.0023 0.0000 -0.0000 0.0000 -0.0000 373. (0.03077) BD*( 1) C 5 - O 10 ( 68.15%) 0.8255* C 5 s( 24.16%)p 3.13( 75.72%)d 0.01( 0.12%) -0.0002 0.4914 -0.0129 0.0011 0.0001 0.6363 -0.0394 -0.0011 -0.0047 -0.5922 0.0021 0.0023 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0266 0.0128 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0066 -0.0158 0.0066 ( 31.85%) -0.5643* O 10 s( 33.17%)p 2.01( 66.63%)d 0.01( 0.20%) -0.0001 0.5759 -0.0062 0.0027 -0.0002 -0.6357 0.0013 0.0061 0.0035 0.5118 -0.0112 -0.0054 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0296 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0227 0.0011 -0.0250 0.0001 374. (0.01444) BD*( 1) C 6 - C 7 ( 49.49%) 0.7035* C 6 s( 36.45%)p 1.74( 63.44%)d 0.00( 0.11%) 0.0001 -0.6034 -0.0183 0.0013 0.0009 0.5690 -0.0387 -0.0036 -0.0003 -0.5557 -0.0118 0.0121 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.0148 0.0109 -0.0000 -0.0000 -0.0000 -0.0000 0.0077 -0.0017 0.0256 -0.0036 ( 50.51%) -0.7107* C 7 s( 35.37%)p 1.82( 64.51%)d 0.00( 0.12%) -0.0000 -0.5944 0.0188 0.0018 0.0003 -0.5492 -0.0173 0.0118 -0.0026 0.5842 -0.0416 -0.0053 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0177 0.0098 -0.0000 -0.0000 -0.0000 -0.0000 -0.0068 0.0023 0.0269 -0.0053 375. (0.01380) BD*( 1) C 6 - H 9 ( 39.57%) 0.6290* C 6 s( 28.75%)p 2.48( 71.20%)d 0.00( 0.05%) -0.0003 0.5359 -0.0187 0.0002 -0.0008 -0.2257 0.0069 -0.0037 0.0006 -0.8130 -0.0079 0.0027 0.0030 -0.0000 -0.0000 -0.0000 -0.0000 0.0038 0.0073 -0.0000 -0.0000 -0.0000 -0.0000 -0.0133 -0.0091 -0.0113 -0.0021 ( 60.43%) -0.7774* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0007 0.0065 0.0193 -0.0000 376. (0.01459) BD*( 1) C 7 - H 8 ( 39.83%) 0.6311* C 7 s( 27.86%)p 2.59( 72.10%)d 0.00( 0.04%) -0.0004 0.5275 0.0188 0.0002 -0.0009 -0.8167 -0.0132 -0.0001 0.0027 -0.2319 0.0002 -0.0007 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.0071 0.0066 -0.0000 -0.0000 -0.0000 -0.0000 0.0115 0.0098 -0.0096 -0.0028 ( 60.17%) -0.7757* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0009 0.0201 0.0058 -0.0000 377. (0.01492) BD*( 1) O 10 - C 11 ( 32.64%) 0.5713* O 10 s( 28.78%)p 2.47( 71.03%)d 0.01( 0.19%) -0.0000 0.5358 -0.0258 -0.0012 0.0001 -0.1787 -0.0120 0.0014 0.0013 -0.8234 0.0132 0.0086 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0288 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0199 -0.0024 -0.0249 0.0006 ( 67.36%) -0.8207* C 11 s( 22.43%)p 3.45( 77.40%)d 0.01( 0.17%) -0.0000 0.4719 -0.0394 -0.0026 -0.0010 0.1474 -0.0280 0.0059 0.0000 0.8662 -0.0342 -0.0052 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0065 0.0116 -0.0000 -0.0000 -0.0000 0.0000 -0.0308 -0.0110 -0.0205 -0.0078 378. (0.07445) BD*( 1) C 11 - C 12 ( 48.79%) 0.6985* C 11 s( 26.84%)p 2.72( 73.01%)d 0.01( 0.15%) -0.0000 -0.5177 0.0180 -0.0021 -0.0007 -0.7498 -0.0068 0.0038 0.0005 0.4096 -0.0003 -0.0027 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0317 -0.0047 -0.0000 -0.0000 -0.0000 0.0000 -0.0182 -0.0013 0.0128 0.0021 ( 51.21%) -0.7156* C 12 s( 37.42%)p 1.67( 62.53%)d 0.00( 0.05%) -0.0002 -0.6108 -0.0329 -0.0037 -0.0019 0.6489 -0.0127 -0.0154 0.0019 -0.4513 0.0052 0.0108 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0173 -0.0048 -0.0000 -0.0000 -0.0000 -0.0000 -0.0083 0.0021 -0.0002 -0.0078 379. (0.02556) BD*( 1) C 11 - H 16 ( 39.63%) 0.6295* C 11 s( 25.45%)p 2.92( 74.44%)d 0.00( 0.11%) -0.0002 0.5043 0.0164 -0.0001 -0.0001 -0.4546 -0.0010 -0.0002 0.0008 -0.1959 0.0019 -0.0003 0.0002 0.7066 0.0076 0.0050 0.0028 0.0039 0.0014 -0.0161 -0.0062 -0.0189 0.0033 0.0106 -0.0015 0.0167 0.0032 ( 60.37%) -0.7770* H 16 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0052 -0.0002 0.0079 0.0075 -0.0122 380. (0.02556) BD*( 1) C 11 - H 17 ( 39.63%) 0.6295* C 11 s( 25.45%)p 2.92( 74.44%)d 0.00( 0.11%) -0.0002 0.5043 0.0164 -0.0001 -0.0001 -0.4546 -0.0010 -0.0002 0.0008 -0.1959 0.0019 -0.0003 0.0002 -0.7066 -0.0076 -0.0050 -0.0028 0.0039 0.0014 0.0161 0.0062 0.0189 -0.0033 0.0106 -0.0015 0.0167 0.0032 ( 60.37%) -0.7770* H 17 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0052 -0.0002 0.0079 0.0075 0.0122 381. (0.10288) BD*( 1) C 12 - O 13 ( 68.32%) 0.8265* C 12 s( 27.54%)p 2.63( 72.34%)d 0.00( 0.12%) -0.0000 0.5247 -0.0105 -0.0045 -0.0016 -0.0945 -0.0026 0.0040 0.0056 -0.8443 -0.0374 0.0113 0.0095 0.0000 0.0000 0.0000 0.0000 0.0133 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0259 0.0083 -0.0152 0.0020 ( 31.68%) -0.5629* O 13 s( 32.95%)p 2.03( 66.73%)d 0.01( 0.32%) 0.0000 0.5739 -0.0083 -0.0025 0.0000 0.1582 -0.0020 -0.0049 -0.0013 0.8013 -0.0105 -0.0077 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0310 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0342 -0.0021 -0.0325 -0.0004 382. (0.02042) BD*( 1) C 12 - O 15 ( 65.06%) 0.8066* C 12 s( 35.07%)p 1.85( 64.83%)d 0.00( 0.10%) 0.0000 0.5909 -0.0381 -0.0023 -0.0026 0.7515 0.0582 -0.0048 -0.0025 0.2825 0.0162 -0.0007 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0174 -0.0063 0.0000 0.0000 0.0000 0.0000 0.0216 -0.0046 -0.0131 0.0055 ( 34.94%) -0.5911* O 15 s( 41.35%)p 1.40( 58.09%)d 0.01( 0.55%) 0.0000 0.6429 -0.0136 -0.0040 -0.0002 -0.7083 0.0148 -0.0013 0.0020 -0.2809 0.0113 0.0026 0.0005 0.0000 0.0000 0.0000 0.0000 0.0475 0.0027 0.0000 0.0000 0.0000 0.0000 0.0447 0.0032 -0.0357 -0.0024 383. (0.20084) BD*( 2) C 12 - O 15 ( 69.46%) 0.8334* C 12 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 -0.0327 0.0188 0.0149 0.0000 0.0000 0.0393 0.0047 0.0132 -0.0016 0.0000 0.0000 0.0000 0.0000 ( 30.54%) -0.5527* O 15 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9978 -0.0091 0.0028 -0.0023 0.0000 0.0000 -0.0595 -0.0005 -0.0263 0.0000 0.0000 0.0000 0.0000 0.0000 384. (0.00977) BD*( 1) O 13 - H 14 ( 24.96%) 0.4996* O 13 s( 21.66%)p 3.60( 78.01%)d 0.02( 0.33%) 0.0002 -0.4654 -0.0060 0.0048 0.0000 -0.7421 0.0037 0.0003 0.0031 0.4781 -0.0268 0.0054 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.0185 0.0046 -0.0000 -0.0000 -0.0000 -0.0000 -0.0446 -0.0016 0.0309 -0.0002 ( 75.04%) -0.8663* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0064 -0.0004 0.0218 -0.0037 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 3. BD ( 1) C 1 - H 21 36.4 82.6 35.8 80.9 1.2 -- -- -- 4. BD ( 1) C 1 - H 22 143.6 82.6 144.2 80.9 1.2 -- -- -- 7. BD ( 2) C 2 - C 7 90.0 256.4 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 315.4 90.0 314.0 1.4 90.0 136.5 1.1 9. BD ( 2) C 3 - C 4 90.0 315.4 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - C 6 90.0 195.0 90.0 199.7 4.7 90.0 13.8 1.2 14. BD ( 2) C 5 - C 6 90.0 195.0 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) C 5 - O 10 90.0 320.0 90.0 315.3 4.7 90.0 141.6 1.6 16. BD ( 1) C 6 - C 7 90.0 134.5 90.0 133.4 1.1 90.0 316.0 1.6 17. BD ( 1) C 6 - H 9 90.0 253.5 90.0 254.8 1.2 -- -- -- 19. BD ( 1) O 10 - C 11 90.0 258.0 90.0 256.8 1.2 90.0 81.4 3.3 20. BD ( 1) C 11 - C 12 90.0 329.1 90.0 331.8 2.8 90.0 145.1 4.0 21. BD ( 1) C 11 - H 16 36.2 207.3 34.4 203.1 3.0 -- -- -- 22. BD ( 1) C 11 - H 17 143.8 207.3 145.6 203.1 3.0 -- -- -- 23. BD ( 1) C 12 - O 13 90.0 258.3 90.0 264.2 5.9 -- -- -- 24. BD ( 1) C 12 - O 15 90.0 22.0 90.0 20.4 1.6 -- -- -- 25. BD ( 2) C 12 - O 15 90.0 22.0 0.0 0.0 90.0 0.0 0.0 90.0 26. BD ( 1) O 13 - H 14 90.0 331.3 90.0 328.2 3.1 -- -- -- 39. LP ( 1) O 10 -- -- 90.0 17.5 -- -- -- -- 40. LP ( 2) O 10 -- -- 0.0 0.0 -- -- -- -- 41. LP ( 1) O 13 -- -- 90.0 208.3 -- -- -- -- 42. LP ( 2) O 13 -- -- 0.0 0.0 -- -- -- -- 43. LP ( 1) O 15 -- -- 90.0 21.1 -- -- -- -- 44. LP ( 2) O 15 -- -- 90.0 291.8 -- -- -- -- 365. BD*( 2) C 2 - C 7 90.0 256.4 0.0 0.0 90.0 0.0 0.0 90.0 367. BD*( 2) C 3 - C 4 90.0 315.4 0.0 0.0 90.0 0.0 0.0 90.0 372. BD*( 2) C 5 - C 6 90.0 195.0 0.0 0.0 90.0 0.0 0.0 90.0 381. BD*( 1) C 12 - O 13 90.0 258.3 90.0 264.2 5.9 -- -- -- 383. BD*( 2) C 12 - O 15 90.0 22.0 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 89. RY*( 1) C 3 1.48 1.92 0.048 1. BD ( 1) C 1 - C 2 /177. RY*( 1) C 7 1.31 1.92 0.045 1. BD ( 1) C 1 - C 2 /363. BD*( 1) C 2 - C 3 1.90 1.20 0.043 1. BD ( 1) C 1 - C 2 /364. BD*( 1) C 2 - C 7 2.11 1.21 0.045 1. BD ( 1) C 1 - C 2 /366. BD*( 1) C 3 - C 4 2.48 1.21 0.049 1. BD ( 1) C 1 - C 2 /374. BD*( 1) C 6 - C 7 2.72 1.19 0.051 2. BD ( 1) C 1 - H 20 / 68. RY*( 2) C 2 0.66 1.69 0.030 2. BD ( 1) C 1 - H 20 /363. BD*( 1) C 2 - C 3 4.45 1.07 0.062 3. BD ( 1) C 1 - H 21 / 69. RY*( 3) C 2 0.69 1.33 0.027 3. BD ( 1) C 1 - H 21 /364. BD*( 1) C 2 - C 7 2.00 1.09 0.042 3. BD ( 1) C 1 - H 21 /365. BD*( 2) C 2 - C 7 3.28 0.54 0.041 4. BD ( 1) C 1 - H 22 / 69. RY*( 3) C 2 0.69 1.33 0.027 4. BD ( 1) C 1 - H 22 /364. BD*( 1) C 2 - C 7 2.00 1.09 0.042 4. BD ( 1) C 1 - H 22 /365. BD*( 2) C 2 - C 7 3.28 0.54 0.041 5. BD ( 1) C 2 - C 3 / 45. RY*( 1) C 1 1.19 1.40 0.037 5. BD ( 1) C 2 - C 3 /111. RY*( 1) C 4 0.97 2.02 0.040 5. BD ( 1) C 2 - C 3 /112. RY*( 2) C 4 2.23 1.85 0.058 5. BD ( 1) C 2 - C 3 /177. RY*( 1) C 7 1.14 1.98 0.043 5. BD ( 1) C 2 - C 3 /178. RY*( 2) C 7 0.74 1.79 0.033 5. BD ( 1) C 2 - C 3 /359. BD*( 1) C 1 - C 2 1.64 1.10 0.038 5. BD ( 1) C 2 - C 3 /360. BD*( 1) C 1 - H 20 0.76 1.08 0.026 5. BD ( 1) C 2 - C 3 /364. BD*( 1) C 2 - C 7 3.31 1.28 0.058 5. BD ( 1) C 2 - C 3 /366. BD*( 1) C 3 - C 4 3.10 1.27 0.056 5. BD ( 1) C 2 - C 3 /368. BD*( 1) C 3 - H 19 1.00 1.12 0.030 5. BD ( 1) C 2 - C 3 /370. BD*( 1) C 4 - H 18 2.35 1.12 0.046 5. BD ( 1) C 2 - C 3 /376. BD*( 1) C 7 - H 8 2.82 1.12 0.050 6. BD ( 1) C 2 - C 7 / 45. RY*( 1) C 1 0.82 1.41 0.030 6. BD ( 1) C 2 - C 7 / 89. RY*( 1) C 3 1.25 1.99 0.045 6. BD ( 1) C 2 - C 7 / 90. RY*( 2) C 3 0.51 1.85 0.028 6. BD ( 1) C 2 - C 7 /155. RY*( 1) C 6 1.57 2.03 0.051 6. BD ( 1) C 2 - C 7 /156. RY*( 2) C 6 1.24 2.35 0.049 6. BD ( 1) C 2 - C 7 /359. BD*( 1) C 1 - C 2 1.86 1.11 0.041 6. BD ( 1) C 2 - C 7 /363. BD*( 1) C 2 - C 3 3.36 1.27 0.058 6. BD ( 1) C 2 - C 7 /368. BD*( 1) C 3 - H 19 2.62 1.13 0.049 6. BD ( 1) C 2 - C 7 /374. BD*( 1) C 6 - C 7 3.19 1.26 0.057 6. BD ( 1) C 2 - C 7 /375. BD*( 1) C 6 - H 9 2.18 1.12 0.044 6. BD ( 1) C 2 - C 7 /376. BD*( 1) C 7 - H 8 1.13 1.13 0.032 7. BD ( 2) C 2 - C 7 / 46. RY*( 2) C 1 0.58 1.27 0.026 7. BD ( 2) C 2 - C 7 / 91. RY*( 3) C 3 1.56 1.06 0.040 7. BD ( 2) C 2 - C 7 /157. RY*( 3) C 6 1.37 0.64 0.029 7. BD ( 2) C 2 - C 7 /361. BD*( 1) C 1 - H 21 2.84 0.64 0.041 7. BD ( 2) C 2 - C 7 /362. BD*( 1) C 1 - H 22 2.84 0.64 0.041 7. BD ( 2) C 2 - C 7 /367. BD*( 2) C 3 - C 4 20.58 0.28 0.068 7. BD ( 2) C 2 - C 7 /372. BD*( 2) C 5 - C 6 18.59 0.27 0.064 8. BD ( 1) C 3 - C 4 / 67. RY*( 1) C 2 1.15 2.06 0.044 8. BD ( 1) C 3 - C 4 / 68. RY*( 2) C 2 1.31 1.89 0.045 8. BD ( 1) C 3 - C 4 /133. RY*( 1) C 5 1.83 2.03 0.055 8. BD ( 1) C 3 - C 4 /134. RY*( 2) C 5 0.57 2.30 0.032 8. BD ( 1) C 3 - C 4 /359. BD*( 1) C 1 - C 2 3.53 1.12 0.056 8. BD ( 1) C 3 - C 4 /363. BD*( 1) C 2 - C 3 3.38 1.27 0.059 8. BD ( 1) C 3 - C 4 /368. BD*( 1) C 3 - H 19 0.95 1.13 0.029 8. BD ( 1) C 3 - C 4 /369. BD*( 1) C 4 - C 5 2.76 1.26 0.053 8. BD ( 1) C 3 - C 4 /370. BD*( 1) C 4 - H 18 1.34 1.14 0.035 8. BD ( 1) C 3 - C 4 /373. BD*( 1) C 5 - O 10 3.58 1.05 0.055 9. BD ( 2) C 3 - C 4 /365. BD*( 2) C 2 - C 7 18.26 0.29 0.066 9. BD ( 2) C 3 - C 4 /372. BD*( 2) C 5 - C 6 21.23 0.28 0.070 10. BD ( 1) C 3 - H 19 / 67. RY*( 1) C 2 1.75 1.87 0.051 10. BD ( 1) C 3 - H 19 /111. RY*( 1) C 4 1.54 1.85 0.048 10. BD ( 1) C 3 - H 19 /116. RY*( 6) C 4 0.60 2.65 0.036 10. BD ( 1) C 3 - H 19 /363. BD*( 1) C 2 - C 3 0.75 1.08 0.025 10. BD ( 1) C 3 - H 19 /364. BD*( 1) C 2 - C 7 4.20 1.10 0.061 10. BD ( 1) C 3 - H 19 /366. BD*( 1) C 3 - C 4 0.67 1.10 0.024 10. BD ( 1) C 3 - H 19 /369. BD*( 1) C 4 - C 5 3.81 1.07 0.057 11. BD ( 1) C 4 - C 5 / 89. RY*( 1) C 3 1.03 2.00 0.041 11. BD ( 1) C 4 - C 5 / 90. RY*( 2) C 3 1.86 1.86 0.053 11. BD ( 1) C 4 - C 5 /155. RY*( 1) C 6 0.80 2.03 0.036 11. BD ( 1) C 4 - C 5 /156. RY*( 2) C 6 0.67 2.35 0.036 11. BD ( 1) C 4 - C 5 /209. RY*( 1) O 10 1.04 1.41 0.034 11. BD ( 1) C 4 - C 5 /366. BD*( 1) C 3 - C 4 2.81 1.29 0.054 11. BD ( 1) C 4 - C 5 /368. BD*( 1) C 3 - H 19 2.36 1.13 0.046 11. BD ( 1) C 4 - C 5 /370. BD*( 1) C 4 - H 18 0.97 1.13 0.030 11. BD ( 1) C 4 - C 5 /371. BD*( 1) C 5 - C 6 4.21 1.26 0.065 11. BD ( 1) C 4 - C 5 /375. BD*( 1) C 6 - H 9 2.62 1.13 0.049 11. BD ( 1) C 4 - C 5 /377. BD*( 1) O 10 - C 11 3.05 0.99 0.049 12. BD ( 1) C 4 - H 18 / 89. RY*( 1) C 3 1.29 1.81 0.043 12. BD ( 1) C 4 - H 18 / 94. RY*( 6) C 3 0.69 2.51 0.037 12. BD ( 1) C 4 - H 18 /133. RY*( 1) C 5 0.59 1.84 0.029 12. BD ( 1) C 4 - H 18 /134. RY*( 2) C 5 0.99 2.11 0.041 12. BD ( 1) C 4 - H 18 /363. BD*( 1) C 2 - C 3 3.75 1.08 0.057 12. BD ( 1) C 4 - H 18 /366. BD*( 1) C 3 - C 4 0.93 1.10 0.029 12. BD ( 1) C 4 - H 18 /368. BD*( 1) C 3 - H 19 0.54 0.95 0.020 12. BD ( 1) C 4 - H 18 /369. BD*( 1) C 4 - C 5 0.52 1.07 0.021 12. BD ( 1) C 4 - H 18 /371. BD*( 1) C 5 - C 6 4.38 1.08 0.061 12. BD ( 1) C 4 - H 18 /373. BD*( 1) C 5 - O 10 1.36 0.86 0.031 13. BD ( 1) C 5 - C 6 /111. RY*( 1) C 4 1.47 2.05 0.049 13. BD ( 1) C 5 - C 6 /112. RY*( 2) C 4 0.57 1.88 0.029 13. BD ( 1) C 5 - C 6 /177. RY*( 1) C 7 1.22 2.01 0.044 13. BD ( 1) C 5 - C 6 /178. RY*( 2) C 7 1.63 1.82 0.049 13. BD ( 1) C 5 - C 6 /209. RY*( 1) O 10 0.56 1.42 0.025 13. BD ( 1) C 5 - C 6 /232. RY*( 2) C 11 0.71 1.86 0.033 13. BD ( 1) C 5 - C 6 /369. BD*( 1) C 4 - C 5 4.33 1.27 0.066 13. BD ( 1) C 5 - C 6 /370. BD*( 1) C 4 - H 18 2.01 1.15 0.043 13. BD ( 1) C 5 - C 6 /374. BD*( 1) C 6 - C 7 3.09 1.28 0.056 13. BD ( 1) C 5 - C 6 /375. BD*( 1) C 6 - H 9 1.17 1.14 0.033 13. BD ( 1) C 5 - C 6 /376. BD*( 1) C 7 - H 8 2.18 1.15 0.045 14. BD ( 2) C 5 - C 6 /113. RY*( 3) C 4 1.63 0.90 0.037 14. BD ( 2) C 5 - C 6 /179. RY*( 3) C 7 1.60 0.75 0.034 14. BD ( 2) C 5 - C 6 /210. RY*( 2) O 10 0.79 1.11 0.029 14. BD ( 2) C 5 - C 6 /365. BD*( 2) C 2 - C 7 19.82 0.30 0.070 14. BD ( 2) C 5 - C 6 /367. BD*( 2) C 3 - C 4 16.85 0.30 0.063 15. BD ( 1) C 5 - O 10 /111. RY*( 1) C 4 0.82 2.23 0.038 15. BD ( 1) C 5 - O 10 /232. RY*( 2) C 11 0.89 2.04 0.038 15. BD ( 1) C 5 - O 10 /366. BD*( 1) C 3 - C 4 1.31 1.48 0.039 15. BD ( 1) C 5 - O 10 /369. BD*( 1) C 4 - C 5 0.52 1.46 0.025 15. BD ( 1) C 5 - O 10 /371. BD*( 1) C 5 - C 6 0.73 1.46 0.029 15. BD ( 1) C 5 - O 10 /374. BD*( 1) C 6 - C 7 1.02 1.46 0.034 15. BD ( 1) C 5 - O 10 /378. BD*( 1) C 11 - C 12 0.69 1.24 0.026 16. BD ( 1) C 6 - C 7 / 67. RY*( 1) C 2 1.24 2.06 0.045 16. BD ( 1) C 6 - C 7 / 68. RY*( 2) C 2 1.53 1.88 0.048 16. BD ( 1) C 6 - C 7 /134. RY*( 2) C 5 2.00 2.29 0.061 16. BD ( 1) C 6 - C 7 /359. BD*( 1) C 1 - C 2 3.73 1.11 0.058 16. BD ( 1) C 6 - C 7 /364. BD*( 1) C 2 - C 7 3.47 1.28 0.060 16. BD ( 1) C 6 - C 7 /371. BD*( 1) C 5 - C 6 3.24 1.26 0.057 16. BD ( 1) C 6 - C 7 /373. BD*( 1) C 5 - O 10 5.03 1.04 0.065 16. BD ( 1) C 6 - C 7 /375. BD*( 1) C 6 - H 9 1.29 1.12 0.034 16. BD ( 1) C 6 - C 7 /376. BD*( 1) C 7 - H 8 0.87 1.13 0.028 17. BD ( 1) C 6 - H 9 /133. RY*( 1) C 5 1.99 1.85 0.054 17. BD ( 1) C 6 - H 9 /137. RY*( 5) C 5 0.52 3.32 0.037 17. BD ( 1) C 6 - H 9 /177. RY*( 1) C 7 1.42 1.82 0.046 17. BD ( 1) C 6 - H 9 /364. BD*( 1) C 2 - C 7 3.67 1.12 0.057 17. BD ( 1) C 6 - H 9 /369. BD*( 1) C 4 - C 5 3.87 1.09 0.058 17. BD ( 1) C 6 - H 9 /371. BD*( 1) C 5 - C 6 0.61 1.09 0.023 17. BD ( 1) C 6 - H 9 /373. BD*( 1) C 5 - O 10 0.78 0.87 0.023 17. BD ( 1) C 6 - H 9 /374. BD*( 1) C 6 - C 7 0.87 1.09 0.028 18. BD ( 1) C 7 - H 8 / 67. RY*( 1) C 2 1.85 1.87 0.053 18. BD ( 1) C 7 - H 8 / 70. RY*( 4) C 2 0.55 2.93 0.036 18. BD ( 1) C 7 - H 8 /155. RY*( 1) C 6 1.33 1.84 0.044 18. BD ( 1) C 7 - H 8 /363. BD*( 1) C 2 - C 3 4.41 1.08 0.062 18. BD ( 1) C 7 - H 8 /364. BD*( 1) C 2 - C 7 0.88 1.10 0.028 18. BD ( 1) C 7 - H 8 /371. BD*( 1) C 5 - C 6 3.82 1.08 0.057 18. BD ( 1) C 7 - H 8 /374. BD*( 1) C 6 - C 7 0.53 1.08 0.021 19. BD ( 1) O 10 - C 11 /133. RY*( 1) C 5 0.72 2.18 0.035 19. BD ( 1) O 10 - C 11 /134. RY*( 2) C 5 1.58 2.45 0.056 19. BD ( 1) O 10 - C 11 /253. RY*( 1) C 12 0.87 1.98 0.037 19. BD ( 1) O 10 - C 11 /369. BD*( 1) C 4 - C 5 2.25 1.41 0.050 19. BD ( 1) O 10 - C 11 /381. BD*( 1) C 12 - O 13 1.55 1.17 0.039 20. BD ( 1) C 11 - C 12 /209. RY*( 1) O 10 0.53 1.38 0.024 20. BD ( 1) C 11 - C 12 /211. RY*( 3) O 10 0.69 1.77 0.031 20. BD ( 1) C 11 - C 12 /275. RY*( 1) O 13 0.63 1.58 0.028 20. BD ( 1) C 11 - C 12 /302. RY*( 1) O 15 1.88 1.65 0.050 20. BD ( 1) C 11 - C 12 /373. BD*( 1) C 5 - O 10 2.67 1.02 0.047 20. BD ( 1) C 11 - C 12 /382. BD*( 1) C 12 - O 15 1.24 1.30 0.036 20. BD ( 1) C 11 - C 12 /384. BD*( 1) O 13 - H 14 2.19 1.04 0.043 21. BD ( 1) C 11 - H 16 /210. RY*( 2) O 10 0.76 1.39 0.029 21. BD ( 1) C 11 - H 16 /382. BD*( 1) C 12 - O 15 2.06 1.17 0.044 21. BD ( 1) C 11 - H 16 /383. BD*( 2) C 12 - O 15 4.78 0.54 0.047 22. BD ( 1) C 11 - H 17 /210. RY*( 2) O 10 0.76 1.39 0.029 22. BD ( 1) C 11 - H 17 /382. BD*( 1) C 12 - O 15 2.06 1.17 0.044 22. BD ( 1) C 11 - H 17 /383. BD*( 2) C 12 - O 15 4.78 0.54 0.047 23. BD ( 1) C 12 - O 13 /231. RY*( 1) C 11 0.51 2.07 0.029 23. BD ( 1) C 12 - O 13 /377. BD*( 1) O 10 - C 11 1.11 1.24 0.033 23. BD ( 1) C 12 - O 13 /382. BD*( 1) C 12 - O 15 0.50 1.57 0.025 24. BD ( 1) C 12 - O 15 /253. RY*( 1) C 12 1.52 2.25 0.052 24. BD ( 1) C 12 - O 15 /378. BD*( 1) C 11 - C 12 1.32 1.47 0.040 25. BD ( 2) C 12 - O 15 /276. RY*( 2) O 13 0.53 1.27 0.023 25. BD ( 2) C 12 - O 15 /379. BD*( 1) C 11 - H 16 1.21 0.76 0.027 25. BD ( 2) C 12 - O 15 /380. BD*( 1) C 11 - H 17 1.21 0.76 0.027 25. BD ( 2) C 12 - O 15 /383. BD*( 2) C 12 - O 15 0.73 0.40 0.016 26. BD ( 1) O 13 - H 14 /253. RY*( 1) C 12 1.08 1.90 0.040 26. BD ( 1) O 13 - H 14 /254. RY*( 2) C 12 0.63 2.30 0.034 26. BD ( 1) O 13 - H 14 /378. BD*( 1) C 11 - C 12 3.43 1.12 0.056 26. BD ( 1) O 13 - H 14 /382. BD*( 1) C 12 - O 15 0.96 1.40 0.033 27. CR ( 1) C 1 / 67. RY*( 1) C 2 1.13 11.39 0.101 27. CR ( 1) C 1 /363. BD*( 1) C 2 - C 3 0.59 10.60 0.071 27. CR ( 1) C 1 /364. BD*( 1) C 2 - C 7 0.63 10.61 0.073 28. CR ( 1) C 2 / 48. RY*( 4) C 1 0.63 11.56 0.076 28. CR ( 1) C 2 / 90. RY*( 2) C 3 1.45 11.19 0.114 28. CR ( 1) C 2 /178. RY*( 2) C 7 1.41 11.14 0.112 28. CR ( 1) C 2 /366. BD*( 1) C 3 - C 4 0.71 10.62 0.077 28. CR ( 1) C 2 /374. BD*( 1) C 6 - C 7 0.80 10.60 0.082 29. CR ( 1) C 3 / 67. RY*( 1) C 2 0.55 11.39 0.071 29. CR ( 1) C 3 / 68. RY*( 2) C 2 1.71 11.21 0.124 29. CR ( 1) C 3 /112. RY*( 2) C 4 1.49 11.19 0.115 29. CR ( 1) C 3 /359. BD*( 1) C 1 - C 2 0.85 10.44 0.084 29. CR ( 1) C 3 /364. BD*( 1) C 2 - C 7 0.73 10.62 0.079 29. CR ( 1) C 3 /369. BD*( 1) C 4 - C 5 0.69 10.58 0.077 30. CR ( 1) C 4 / 90. RY*( 2) C 3 1.30 11.18 0.107 30. CR ( 1) C 4 /134. RY*( 2) C 5 2.08 11.62 0.139 30. CR ( 1) C 4 /363. BD*( 1) C 2 - C 3 0.81 10.60 0.083 30. CR ( 1) C 4 /371. BD*( 1) C 5 - C 6 1.01 10.59 0.093 31. CR ( 1) C 5 /112. RY*( 2) C 4 1.30 11.27 0.108 31. CR ( 1) C 5 /156. RY*( 2) C 6 0.85 11.76 0.089 31. CR ( 1) C 5 /366. BD*( 1) C 3 - C 4 0.62 10.69 0.073 31. CR ( 1) C 5 /369. BD*( 1) C 4 - C 5 0.87 10.66 0.087 31. CR ( 1) C 5 /371. BD*( 1) C 5 - C 6 0.77 10.67 0.081 31. CR ( 1) C 5 /373. BD*( 1) C 5 - O 10 1.12 10.45 0.097 31. CR ( 1) C 5 /374. BD*( 1) C 6 - C 7 0.60 10.67 0.072 31. CR ( 1) C 5 /377. BD*( 1) O 10 - C 11 1.12 10.39 0.097 32. CR ( 1) C 6 /133. RY*( 1) C 5 1.97 11.36 0.134 32. CR ( 1) C 6 /134. RY*( 2) C 5 0.73 11.63 0.082 32. CR ( 1) C 6 /178. RY*( 2) C 7 1.52 11.14 0.116 32. CR ( 1) C 6 /364. BD*( 1) C 2 - C 7 0.78 10.62 0.082 32. CR ( 1) C 6 /369. BD*( 1) C 4 - C 5 0.82 10.59 0.083 32. CR ( 1) C 6 /373. BD*( 1) C 5 - O 10 0.79 10.38 0.081 33. CR ( 1) C 7 / 67. RY*( 1) C 2 0.60 11.39 0.074 33. CR ( 1) C 7 / 68. RY*( 2) C 2 1.90 11.21 0.130 33. CR ( 1) C 7 /156. RY*( 2) C 6 1.53 11.68 0.119 33. CR ( 1) C 7 /359. BD*( 1) C 1 - C 2 0.92 10.44 0.088 33. CR ( 1) C 7 /363. BD*( 1) C 2 - C 3 0.78 10.60 0.081 33. CR ( 1) C 7 /371. BD*( 1) C 5 - C 6 0.72 10.59 0.078 34. CR ( 1) O 10 /133. RY*( 1) C 5 2.02 20.29 0.181 34. CR ( 1) O 10 /231. RY*( 1) C 11 1.31 20.09 0.145 34. CR ( 1) O 10 /371. BD*( 1) C 5 - C 6 0.52 19.52 0.090 35. CR ( 1) C 11 /254. RY*( 2) C 12 0.62 11.66 0.076 35. CR ( 1) C 11 /259. RY*( 7) C 12 0.85 11.63 0.089 35. CR ( 1) C 11 /373. BD*( 1) C 5 - O 10 1.18 10.48 0.100 35. CR ( 1) C 11 /377. BD*( 1) O 10 - C 11 0.94 10.42 0.089 35. CR ( 1) C 11 /382. BD*( 1) C 12 - O 15 0.64 10.76 0.075 36. CR ( 1) C 12 /232. RY*( 2) C 11 0.80 11.36 0.085 37. CR ( 1) O 13 /253. RY*( 1) C 12 0.93 20.11 0.123 37. CR ( 1) O 13 /254. RY*( 2) C 12 1.53 20.50 0.158 37. CR ( 1) O 13 /255. RY*( 3) C 12 0.67 21.04 0.106 38. CR ( 1) O 15 /253. RY*( 1) C 12 6.99 19.99 0.335 38. CR ( 1) O 15 /378. BD*( 1) C 11 - C 12 0.76 19.20 0.110 39. LP ( 1) O 10 /133. RY*( 1) C 5 2.46 1.88 0.061 39. LP ( 1) O 10 /135. RY*( 3) C 5 0.57 2.40 0.033 39. LP ( 1) O 10 /231. RY*( 1) C 11 1.44 1.68 0.044 39. LP ( 1) O 10 /233. RY*( 3) C 11 0.87 1.66 0.034 39. LP ( 1) O 10 /369. BD*( 1) C 4 - C 5 0.81 1.11 0.027 39. LP ( 1) O 10 /371. BD*( 1) C 5 - C 6 6.70 1.12 0.077 39. LP ( 1) O 10 /378. BD*( 1) C 11 - C 12 2.78 0.90 0.045 39. LP ( 1) O 10 /379. BD*( 1) C 11 - H 16 0.85 0.91 0.025 39. LP ( 1) O 10 /380. BD*( 1) C 11 - H 17 0.85 0.91 0.025 39. LP ( 1) O 10 /381. BD*( 1) C 12 - O 13 0.51 0.87 0.019 40. LP ( 2) O 10 /136. RY*( 4) C 5 1.18 2.20 0.047 40. LP ( 2) O 10 /140. RY*( 8) C 5 0.76 1.44 0.031 40. LP ( 2) O 10 /234. RY*( 4) C 11 1.57 1.64 0.047 40. LP ( 2) O 10 /372. BD*( 2) C 5 - C 6 27.90 0.35 0.094 40. LP ( 2) O 10 /379. BD*( 1) C 11 - H 16 6.50 0.68 0.061 40. LP ( 2) O 10 /380. BD*( 1) C 11 - H 17 6.50 0.68 0.061 41. LP ( 1) O 13 /253. RY*( 1) C 12 2.68 1.78 0.062 41. LP ( 1) O 13 /254. RY*( 2) C 12 0.98 2.17 0.041 41. LP ( 1) O 13 /255. RY*( 3) C 12 1.19 2.71 0.051 41. LP ( 1) O 13 /299. RY*( 3) H 14 0.73 2.33 0.037 41. LP ( 1) O 13 /377. BD*( 1) O 10 - C 11 0.60 0.94 0.021 41. LP ( 1) O 13 /382. BD*( 1) C 12 - O 15 7.10 1.28 0.085 42. LP ( 2) O 13 /256. RY*( 4) C 12 1.13 2.88 0.053 42. LP ( 2) O 13 /298. RY*( 2) H 14 0.93 2.23 0.042 42. LP ( 2) O 13 /383. BD*( 2) C 12 - O 15 44.89 0.35 0.113 43. LP ( 1) O 15 /253. RY*( 1) C 12 17.87 1.85 0.162 43. LP ( 1) O 15 /265. RY*( 13) C 12 0.65 9.38 0.070 43. LP ( 1) O 15 /272. RY*( 20) C 12 0.62 3.38 0.041 43. LP ( 1) O 15 /378. BD*( 1) C 11 - C 12 2.28 1.06 0.045 43. LP ( 1) O 15 /381. BD*( 1) C 12 - O 13 1.62 1.04 0.037 44. LP ( 2) O 15 /254. RY*( 2) C 12 1.81 1.81 0.053 44. LP ( 2) O 15 /255. RY*( 3) C 12 1.13 2.34 0.048 44. LP ( 2) O 15 /304. RY*( 3) O 15 0.58 1.84 0.030 44. LP ( 2) O 15 /378. BD*( 1) C 11 - C 12 21.06 0.63 0.105 44. LP ( 2) O 15 /381. BD*( 1) C 12 - O 13 36.74 0.60 0.135 365. BD*( 2) C 2 - C 7 / 91. RY*( 3) C 3 0.56 0.77 0.045 365. BD*( 2) C 2 - C 7 /157. RY*( 3) C 6 0.51 0.35 0.029 365. BD*( 2) C 2 - C 7 /179. RY*( 3) C 7 2.14 0.44 0.067 365. BD*( 2) C 2 - C 7 /191. RY*( 15) C 7 0.55 0.41 0.033 365. BD*( 2) C 2 - C 7 /361. BD*( 1) C 1 - H 21 1.12 0.35 0.043 365. BD*( 2) C 2 - C 7 /362. BD*( 1) C 1 - H 22 1.12 0.35 0.043 367. BD*( 2) C 3 - C 4 /113. RY*( 3) C 4 0.87 0.60 0.052 367. BD*( 2) C 3 - C 4 /115. RY*( 5) C 4 0.52 2.39 0.080 372. BD*( 2) C 5 - C 6 /113. RY*( 3) C 4 0.62 0.61 0.040 372. BD*( 2) C 5 - C 6 /136. RY*( 4) C 5 0.54 1.86 0.064 372. BD*( 2) C 5 - C 6 /157. RY*( 3) C 6 2.56 0.37 0.062 372. BD*( 2) C 5 - C 6 /179. RY*( 3) C 7 0.51 0.46 0.031 372. BD*( 2) C 5 - C 6 /365. BD*( 2) C 2 - C 7 164.96 0.02 0.079 372. BD*( 2) C 5 - C 6 /367. BD*( 2) C 3 - C 4 258.13 0.01 0.083 381. BD*( 1) C 12 - O 13 /254. RY*( 2) C 12 0.81 1.20 0.119 381. BD*( 1) C 12 - O 13 /261. RY*( 9) C 12 0.52 10.51 0.290 381. BD*( 1) C 12 - O 13 /267. RY*( 15) C 12 1.10 1.23 0.145 381. BD*( 1) C 12 - O 13 /278. RY*( 4) O 13 0.86 1.03 0.117 381. BD*( 1) C 12 - O 13 /373. BD*( 1) C 5 - O 10 0.94 0.03 0.017 381. BD*( 1) C 12 - O 13 /379. BD*( 1) C 11 - H 16 0.97 0.03 0.020 381. BD*( 1) C 12 - O 13 /380. BD*( 1) C 11 - H 17 0.97 0.03 0.020 381. BD*( 1) C 12 - O 13 /384. BD*( 1) O 13 - H 14 0.92 0.05 0.025 383. BD*( 2) C 12 - O 15 /256. RY*( 4) C 12 0.78 2.53 0.124 383. BD*( 2) C 12 - O 15 /316. RY*( 15) O 15 0.51 1.52 0.078 383. BD*( 2) C 12 - O 15 /379. BD*( 1) C 11 - H 16 0.94 0.36 0.049 383. BD*( 2) C 12 - O 15 /380. BD*( 1) C 11 - H 17 0.94 0.36 0.049 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H10O3) 1. BD ( 1) C 1 - C 2 1.98252 -0.62596 374(v),366(v),364(g),363(g) 89(v),177(v) 2. BD ( 1) C 1 - H 20 1.98944 -0.50164 363(v),68(v) 3. BD ( 1) C 1 - H 21 1.98055 -0.49897 365(v),364(v),69(v) 4. BD ( 1) C 1 - H 22 1.98055 -0.49897 365(v),364(v),69(v) 5. BD ( 1) C 2 - C 3 1.97308 -0.68693 364(g),366(g),376(v),370(v) 112(v),359(g),45(v),177(v) 368(g),111(v),360(v),178(v) 6. BD ( 1) C 2 - C 7 1.97394 -0.69615 363(g),374(g),368(v),375(v) 359(g),155(v),89(v),156(v) 376(g),45(v),90(v) 7. BD ( 2) C 2 - C 7 1.67937 -0.24859 367(v),372(v),361(v),362(v) 91(v),157(v),46(v) 8. BD ( 1) C 3 - C 4 1.97487 -0.70180 373(v),359(v),363(g),369(g) 133(v),370(g),68(v),67(v) 368(g),134(v) 9. BD ( 2) C 3 - C 4 1.71056 -0.25364 372(v),365(v) 10. BD ( 1) C 3 - H 19 1.97854 -0.51285 364(v),369(v),67(v),111(v) 363(g),366(g),116(v) 11. BD ( 1) C 4 - C 5 1.97160 -0.70049 371(g),377(v),366(g),375(v) 368(v),90(v),209(v),89(v) 370(g),155(v),156(v) 12. BD ( 1) C 4 - H 18 1.97644 -0.51378 371(v),363(v),373(v),89(v) 134(v),366(g),94(v),133(v) 368(v),369(g) 13. BD ( 1) C 5 - C 6 1.97711 -0.71508 369(g),374(g),376(v),370(v) 178(v),111(v),177(v),375(g) 232(r),112(v),209(v) 14. BD ( 2) C 5 - C 6 1.68406 -0.26506 365(v),367(v),113(v),179(v) 210(v) 15. BD ( 1) C 5 - O 10 1.98972 -0.89666 366(v),374(v),232(v),111(v) 371(g),378(v),369(g) 16. BD ( 1) C 6 - C 7 1.97269 -0.69542 373(v),359(v),364(g),371(g) 134(v),68(v),375(g),67(v) 376(g) 17. BD ( 1) C 6 - H 9 1.97635 -0.52741 369(v),364(v),133(v),177(v) 374(g),373(v),371(g),137(v) 18. BD ( 1) C 7 - H 8 1.97849 -0.51363 363(v),371(v),67(v),155(v) 364(g),70(v),374(g) 19. BD ( 1) O 10 - C 11 1.99060 -0.85525 369(v),381(v),134(v),253(v) 133(v) 20. BD ( 1) C 11 - C 12 1.98008 -0.67634 373(v),384(v),302(v),382(g) 211(v),275(v),209(v) 21. BD ( 1) C 11 - H 16 1.97206 -0.54698 383(v),382(v),210(v) 22. BD ( 1) C 11 - H 17 1.97206 -0.54698 383(v),382(v),210(v) 23. BD ( 1) C 12 - O 13 1.99567 -0.94820 377(v),231(v),382(g) 24. BD ( 1) C 12 - O 15 1.99707 -1.12332 253(g),378(g) 25. BD ( 2) C 12 - O 15 1.99247 -0.40852 379(v),380(v),383(g),276(v) 26. BD ( 1) O 13 - H 14 1.98672 -0.77358 378(v),253(v),382(v),254(v) 27. CR ( 1) C 1 1.99930 -10.02486 67(v),364(v),363(v) 28. CR ( 1) C 2 1.99903 -10.03397 90(v),178(v),374(v),366(v) 48(v),364(g) 29. CR ( 1) C 3 1.99905 -10.02631 68(v),112(v),359(v),364(v) 369(v),67(v) 30. CR ( 1) C 4 1.99905 -10.02557 134(v),90(v),371(v),363(v) 31. CR ( 1) C 5 1.99875 -10.10484 112(v),373(g),377(v),369(g) 156(v),371(g),366(v),374(v) 32. CR ( 1) C 6 1.99904 -10.03157 133(v),178(v),369(v),373(v) 364(v),134(v) 33. CR ( 1) C 7 1.99905 -10.02734 68(v),156(v),359(v),363(v) 371(v),67(v) 34. CR ( 1) O 10 1.99969 -18.96153 133(v),231(v),371(v) 35. CR ( 1) C 11 1.99909 -10.13459 373(v),377(g),259(v),382(v) 254(v) 36. CR ( 1) C 12 1.99950 -10.21091 232(v) 37. CR ( 1) O 13 1.99975 -18.97867 254(v),253(v),255(v) 38. CR ( 1) O 15 1.99972 -18.85854 253(v),378(v),381(v) 39. LP ( 1) O 10 1.96091 -0.55522 371(v),378(v),133(v),231(v) 233(v),379(v),380(v),369(v) 135(v),381(r) 40. LP ( 2) O 10 1.85290 -0.32526 372(v),379(v),380(v),234(v) 136(v),140(v) 41. LP ( 1) O 13 1.97805 -0.65176 382(v),253(v),255(v),254(v) 299(v),377(r) 42. LP ( 2) O 13 1.83488 -0.35971 383(v),256(v),298(v) 43. LP ( 1) O 15 1.97996 -0.71678 253(v),378(v),381(v),265(v) 272(v) 44. LP ( 2) O 15 1.83804 -0.28314 381(v),378(v),254(v),255(v) 304(g) 45. RY*( 1) C 1 0.00334 0.71420 46. RY*( 2) C 1 0.00087 1.02496 47. RY*( 3) C 1 0.00039 1.44602 48. RY*( 4) C 1 0.00030 1.52272 49. RY*( 5) C 1 0.00025 0.89768 50. RY*( 6) C 1 0.00010 1.99101 51. RY*( 7) C 1 0.00007 1.23414 52. RY*( 8) C 1 0.00004 0.92015 53. RY*( 9) C 1 0.00002 1.08175 54. RY*( 10) C 1 0.00000 22.86002 55. RY*( 11) C 1 0.00000 1.16327 56. RY*( 12) C 1 0.00000 3.20739 57. RY*( 13) C 1 0.00001 1.13230 58. RY*( 14) C 1 0.00000 3.04900 59. RY*( 15) C 1 0.00000 1.71202 60. RY*( 16) C 1 0.00000 2.43735 61. RY*( 17) C 1 0.00001 0.91922 62. RY*( 18) C 1 0.00000 2.95739 63. RY*( 19) C 1 0.00000 2.84519 64. RY*( 20) C 1 0.00001 3.08428 65. RY*( 21) C 1 0.00000 1.35204 66. RY*( 22) C 1 0.00000 3.22180 67. RY*( 1) C 2 0.00645 1.36047 68. RY*( 2) C 2 0.00296 1.18598 69. RY*( 3) C 2 0.00161 0.83171 70. RY*( 4) C 2 0.00118 2.41140 71. RY*( 5) C 2 0.00084 2.09827 72. RY*( 6) C 2 0.00044 1.14449 73. RY*( 7) C 2 0.00040 3.13088 74. RY*( 8) C 2 0.00019 2.07121 75. RY*( 9) C 2 0.00015 1.72591 76. RY*( 10) C 2 0.00011 4.22530 77. RY*( 11) C 2 0.00008 2.35812 78. RY*( 12) C 2 0.00007 2.66719 79. RY*( 13) C 2 0.00003 3.30108 80. RY*( 14) C 2 0.00002 3.10878 81. RY*( 15) C 2 0.00003 1.71600 82. RY*( 16) C 2 0.00000 0.69942 83. RY*( 17) C 2 0.00000 2.67657 84. RY*( 18) C 2 0.00000 2.15257 85. RY*( 19) C 2 0.00000 1.56409 86. RY*( 20) C 2 0.00000 19.02774 87. RY*( 21) C 2 0.00000 1.40211 88. RY*( 22) C 2 0.00000 3.37559 89. RY*( 1) C 3 0.00603 1.29648 90. RY*( 2) C 3 0.00208 1.15667 91. RY*( 3) C 3 0.00085 0.81014 92. RY*( 4) C 3 0.00075 1.91514 93. RY*( 5) C 3 0.00044 2.05068 94. RY*( 6) C 3 0.00041 1.99985 95. RY*( 7) C 3 0.00020 1.98917 96. RY*( 8) C 3 0.00015 2.87213 97. RY*( 9) C 3 0.00009 1.69301 98. RY*( 10) C 3 0.00009 1.65282 99. RY*( 11) C 3 0.00006 2.22565 100. RY*( 12) C 3 0.00004 3.22684 101. RY*( 13) C 3 0.00001 2.11152 102. RY*( 14) C 3 0.00001 2.19118 103. RY*( 15) C 3 0.00002 3.62305 104. RY*( 16) C 3 0.00000 1.13282 105. RY*( 17) C 3 0.00001 2.36616 106. RY*( 18) C 3 0.00000 3.32661 107. RY*( 19) C 3 0.00000 0.61218 108. RY*( 20) C 3 0.00000 2.87560 109. RY*( 21) C 3 0.00000 18.42178 110. RY*( 22) C 3 0.00000 3.40152 111. RY*( 1) C 4 0.00606 1.33560 112. RY*( 2) C 4 0.00279 1.16472 113. RY*( 3) C 4 0.00089 0.63427 114. RY*( 4) C 4 0.00083 2.04890 115. RY*( 5) C 4 0.00038 2.42361 116. RY*( 6) C 4 0.00037 2.13643 117. RY*( 7) C 4 0.00019 2.34080 118. RY*( 8) C 4 0.00012 0.93531 119. RY*( 9) C 4 0.00011 2.12397 120. RY*( 10) C 4 0.00008 1.69566 121. RY*( 11) C 4 0.00004 3.41982 122. RY*( 12) C 4 0.00002 2.88368 123. RY*( 13) C 4 0.00001 3.09412 124. RY*( 14) C 4 0.00001 1.91938 125. RY*( 15) C 4 0.00001 2.41966 126. RY*( 16) C 4 0.00001 1.27332 127. RY*( 17) C 4 0.00001 2.61251 128. RY*( 18) C 4 0.00001 1.68085 129. RY*( 19) C 4 0.00000 2.66195 130. RY*( 20) C 4 0.00000 17.98312 131. RY*( 21) C 4 0.00001 2.85916 132. RY*( 22) C 4 0.00000 3.30060 133. RY*( 1) C 5 0.00663 1.32493 134. RY*( 2) C 5 0.00389 1.59646 135. RY*( 3) C 5 0.00146 1.84496 136. RY*( 4) C 5 0.00146 1.87926 137. RY*( 5) C 5 0.00073 2.79201 138. RY*( 6) C 5 0.00061 3.03121 139. RY*( 7) C 5 0.00052 2.60365 140. RY*( 8) C 5 0.00043 1.11949 141. RY*( 9) C 5 0.00026 1.77652 142. RY*( 10) C 5 0.00010 2.50010 143. RY*( 11) C 5 0.00011 3.80067 144. RY*( 12) C 5 0.00010 1.50295 145. RY*( 13) C 5 0.00008 2.32538 146. RY*( 14) C 5 0.00003 3.21247 147. RY*( 15) C 5 0.00004 2.13971 148. RY*( 16) C 5 0.00001 4.92803 149. RY*( 17) C 5 0.00002 4.28768 150. RY*( 18) C 5 0.00000 12.37887 151. RY*( 19) C 5 0.00000 2.82701 152. RY*( 20) C 5 0.00000 1.58315 153. RY*( 21) C 5 0.00000 1.47750 154. RY*( 22) C 5 0.00000 3.58408 155. RY*( 1) C 6 0.00496 1.33043 156. RY*( 2) C 6 0.00171 1.65293 157. RY*( 3) C 6 0.00135 0.39222 158. RY*( 4) C 6 0.00072 2.00743 159. RY*( 5) C 6 0.00054 2.12117 160. RY*( 6) C 6 0.00037 1.48463 161. RY*( 7) C 6 0.00024 1.71457 162. RY*( 8) C 6 0.00019 0.68960 163. RY*( 9) C 6 0.00015 1.43910 164. RY*( 10) C 6 0.00009 3.01077 165. RY*( 11) C 6 0.00006 3.43528 166. RY*( 12) C 6 0.00007 2.09410 167. RY*( 13) C 6 0.00003 3.03208 168. RY*( 14) C 6 0.00003 3.82372 169. RY*( 15) C 6 0.00000 17.45434 170. RY*( 16) C 6 0.00001 2.26174 171. RY*( 17) C 6 0.00001 1.00066 172. RY*( 18) C 6 0.00000 3.21589 173. RY*( 19) C 6 0.00001 2.90605 174. RY*( 20) C 6 0.00001 2.06576 175. RY*( 21) C 6 0.00000 2.83260 176. RY*( 22) C 6 0.00000 3.57043 177. RY*( 1) C 7 0.00609 1.29181 178. RY*( 2) C 7 0.00223 1.10453 179. RY*( 3) C 7 0.00085 0.48339 180. RY*( 4) C 7 0.00077 2.22132 181. RY*( 5) C 7 0.00047 2.82070 182. RY*( 6) C 7 0.00044 1.48183 183. RY*( 7) C 7 0.00027 2.39044 184. RY*( 8) C 7 0.00015 2.42238 185. RY*( 9) C 7 0.00009 0.93200 186. RY*( 10) C 7 0.00008 1.13801 187. RY*( 11) C 7 0.00006 1.79212 188. RY*( 12) C 7 0.00004 3.15842 189. RY*( 13) C 7 0.00002 3.54181 190. RY*( 14) C 7 0.00003 3.08069 191. RY*( 15) C 7 0.00000 0.44949 192. RY*( 16) C 7 0.00000 3.20709 193. RY*( 17) C 7 0.00001 2.35925 194. RY*( 18) C 7 0.00000 1.68802 195. RY*( 19) C 7 0.00000 2.88390 196. RY*( 20) C 7 0.00000 2.76738 197. RY*( 21) C 7 0.00000 18.23446 198. RY*( 22) C 7 0.00000 3.42318 199. RY*( 1) H 8 0.00075 1.27288 200. RY*( 2) H 8 0.00020 1.93728 201. RY*( 3) H 8 0.00015 2.11557 202. RY*( 4) H 8 0.00004 2.61749 203. RY*( 5) H 8 0.00004 2.61693 204. RY*( 1) H 9 0.00088 1.21452 205. RY*( 2) H 9 0.00025 1.95524 206. RY*( 3) H 9 0.00015 1.92020 207. RY*( 4) H 9 0.00006 2.78811 208. RY*( 5) H 9 0.00003 2.63250 209. RY*( 1) O 10 0.00501 0.70594 210. RY*( 2) O 10 0.00366 0.84323 211. RY*( 3) O 10 0.00152 1.09710 212. RY*( 4) O 10 0.00094 1.07038 213. RY*( 5) O 10 0.00043 1.76274 214. RY*( 6) O 10 0.00018 1.83222 215. RY*( 7) O 10 0.00018 2.19792 216. RY*( 8) O 10 0.00014 1.94269 217. RY*( 9) O 10 0.00012 3.53551 218. RY*( 10) O 10 0.00009 2.65776 219. RY*( 11) O 10 0.00003 4.66735 220. RY*( 12) O 10 0.00003 5.33424 221. RY*( 13) O 10 0.00003 1.88219 222. RY*( 14) O 10 0.00001 6.34421 223. RY*( 15) O 10 0.00001 4.15535 224. RY*( 16) O 10 0.00001 1.82208 225. RY*( 17) O 10 0.00000 49.19615 226. RY*( 18) O 10 0.00000 4.79019 227. RY*( 19) O 10 0.00000 6.66795 228. RY*( 20) O 10 0.00000 6.33106 229. RY*( 21) O 10 0.00001 1.44152 230. RY*( 22) O 10 0.00000 6.81816 231. RY*( 1) C 11 0.00425 1.12497 232. RY*( 2) C 11 0.00257 1.14707 233. RY*( 3) C 11 0.00227 1.10779 234. RY*( 4) C 11 0.00202 1.31684 235. RY*( 5) C 11 0.00060 0.71189 236. RY*( 6) C 11 0.00058 1.34900 237. RY*( 7) C 11 0.00047 1.65083 238. RY*( 8) C 11 0.00033 0.86173 239. RY*( 9) C 11 0.00019 1.17474 240. RY*( 10) C 11 0.00014 2.42593 241. RY*( 11) C 11 0.00012 2.19478 242. RY*( 12) C 11 0.00005 3.54911 243. RY*( 13) C 11 0.00005 2.12045 244. RY*( 14) C 11 0.00002 3.41734 245. RY*( 15) C 11 0.00002 2.50971 246. RY*( 16) C 11 0.00001 2.93151 247. RY*( 17) C 11 0.00001 2.72282 248. RY*( 18) C 11 0.00000 21.25940 249. RY*( 19) C 11 0.00001 1.31877 250. RY*( 20) C 11 0.00000 2.63745 251. RY*( 21) C 11 0.00000 1.81993 252. RY*( 22) C 11 0.00000 3.17550 253. RY*( 1) C 12 0.01775 1.12930 254. RY*( 2) C 12 0.00714 1.52302 255. RY*( 3) C 12 0.00223 2.05877 256. RY*( 4) C 12 0.00214 2.51732 257. RY*( 5) C 12 0.00098 2.27670 258. RY*( 6) C 12 0.00090 1.40045 259. RY*( 7) C 12 0.00062 1.49990 260. RY*( 8) C 12 0.00012 2.06840 261. RY*( 9) C 12 0.00008 10.82538 262. RY*( 10) C 12 0.00002 0.84971 263. RY*( 11) C 12 0.00002 1.75485 264. RY*( 12) C 12 0.00000 2.24254 265. RY*( 13) C 12 0.00001 8.66581 266. RY*( 14) C 12 0.00000 3.14184 267. RY*( 15) C 12 0.00001 1.55340 268. RY*( 16) C 12 0.00000 2.64168 269. RY*( 17) C 12 0.00001 2.08248 270. RY*( 18) C 12 0.00000 2.57309 271. RY*( 19) C 12 0.00000 1.57855 272. RY*( 20) C 12 0.00000 2.66461 273. RY*( 21) C 12 0.00000 7.43238 274. RY*( 22) C 12 0.00001 2.14589 275. RY*( 1) O 13 0.00238 0.90318 276. RY*( 2) O 13 0.00097 0.85861 277. RY*( 3) O 13 0.00074 1.31378 278. RY*( 4) O 13 0.00021 1.35325 279. RY*( 5) O 13 0.00020 1.47698 280. RY*( 6) O 13 0.00012 1.67365 281. RY*( 7) O 13 0.00004 1.59751 282. RY*( 8) O 13 0.00002 1.17774 283. RY*( 9) O 13 0.00002 1.07261 284. RY*( 10) O 13 0.00000 2.44038 285. RY*( 11) O 13 0.00000 5.06808 286. RY*( 12) O 13 0.00000 4.85798 287. RY*( 13) O 13 0.00000 49.12480 288. RY*( 14) O 13 0.00000 6.47069 289. RY*( 15) O 13 0.00001 1.54976 290. RY*( 16) O 13 0.00000 6.51715 291. RY*( 17) O 13 0.00000 1.27622 292. RY*( 18) O 13 0.00000 6.40684 293. RY*( 19) O 13 0.00000 4.95876 294. RY*( 20) O 13 0.00000 6.75636 295. RY*( 21) O 13 0.00001 1.73578 296. RY*( 22) O 13 0.00000 6.80078 297. RY*( 1) H 14 0.00165 1.27398 298. RY*( 2) H 14 0.00062 1.87020 299. RY*( 3) H 14 0.00051 1.67448 300. RY*( 4) H 14 0.00027 2.08468 301. RY*( 5) H 14 0.00001 2.62288 302. RY*( 1) O 15 0.00458 0.96963 303. RY*( 2) O 15 0.00090 0.99464 304. RY*( 3) O 15 0.00038 1.55194 305. RY*( 4) O 15 0.00018 0.79078 306. RY*( 5) O 15 0.00019 1.15422 307. RY*( 6) O 15 0.00012 1.87032 308. RY*( 7) O 15 0.00010 2.65174 309. RY*( 8) O 15 0.00006 2.00026 310. RY*( 9) O 15 0.00003 1.90794 311. RY*( 10) O 15 0.00003 1.89022 312. RY*( 11) O 15 0.00000 49.50903 313. RY*( 12) O 15 0.00000 4.97189 314. RY*( 13) O 15 0.00001 2.11545 315. RY*( 14) O 15 0.00000 6.61608 316. RY*( 15) O 15 0.00000 1.51042 317. RY*( 16) O 15 0.00000 6.17385 318. RY*( 17) O 15 0.00000 4.93077 319. RY*( 18) O 15 0.00000 6.40783 320. RY*( 19) O 15 0.00001 3.08207 321. RY*( 20) O 15 0.00000 6.57025 322. RY*( 21) O 15 0.00001 1.57610 323. RY*( 22) O 15 0.00000 6.75107 324. RY*( 1) H 16 0.00180 0.65379 325. RY*( 2) H 16 0.00021 2.20085 326. RY*( 3) H 16 0.00012 2.20598 327. RY*( 4) H 16 0.00008 2.06169 328. RY*( 5) H 16 0.00006 2.97438 329. RY*( 1) H 17 0.00180 0.65379 330. RY*( 2) H 17 0.00021 2.20085 331. RY*( 3) H 17 0.00012 2.20598 332. RY*( 4) H 17 0.00008 2.06169 333. RY*( 5) H 17 0.00006 2.97438 334. RY*( 1) H 18 0.00086 1.45363 335. RY*( 2) H 18 0.00021 1.96188 336. RY*( 3) H 18 0.00015 1.87172 337. RY*( 4) H 18 0.00004 2.60603 338. RY*( 5) H 18 0.00005 2.69192 339. RY*( 1) H 19 0.00061 1.27525 340. RY*( 2) H 19 0.00019 1.93787 341. RY*( 3) H 19 0.00015 2.10463 342. RY*( 4) H 19 0.00005 2.60267 343. RY*( 5) H 19 0.00004 2.62883 344. RY*( 1) H 20 0.00077 0.87027 345. RY*( 2) H 20 0.00011 2.12497 346. RY*( 3) H 20 0.00010 1.93291 347. RY*( 4) H 20 0.00007 2.28818 348. RY*( 5) H 20 0.00002 2.48710 349. RY*( 1) H 21 0.00081 0.71819 350. RY*( 2) H 21 0.00014 2.02787 351. RY*( 3) H 21 0.00010 1.98729 352. RY*( 4) H 21 0.00006 2.19730 353. RY*( 5) H 21 0.00004 2.78360 354. RY*( 1) H 22 0.00081 0.71819 355. RY*( 2) H 22 0.00014 2.02787 356. RY*( 3) H 22 0.00010 1.98729 357. RY*( 4) H 22 0.00006 2.19730 358. RY*( 5) H 22 0.00004 2.78360 359. BD*( 1) C 1 - C 2 0.01629 0.41710 360. BD*( 1) C 1 - H 20 0.00401 0.39788 361. BD*( 1) C 1 - H 21 0.00956 0.39309 362. BD*( 1) C 1 - H 22 0.00956 0.39309 363. BD*( 1) C 2 - C 3 0.02461 0.57105 364. BD*( 1) C 2 - C 7 0.02316 0.58894 365. BD*( 2) C 2 - C 7 0.33733 0.03922 367(v),372(v),179(g),361(v) 362(v),91(v),191(g),157(v) 366. BD*( 1) C 3 - C 4 0.01283 0.58672 367. BD*( 2) C 3 - C 4 0.30933 0.03356 365(v),372(v),113(g),115(g) 368. BD*( 1) C 3 - H 19 0.01423 0.43283 369. BD*( 1) C 4 - C 5 0.02286 0.55841 370. BD*( 1) C 4 - H 18 0.01278 0.43383 371. BD*( 1) C 5 - C 6 0.02873 0.56215 372. BD*( 2) C 5 - C 6 0.38719 0.02195 367(v),365(v),157(g),113(v) 136(g),179(v) 373. BD*( 1) C 5 - O 10 0.03077 0.34627 374. BD*( 1) C 6 - C 7 0.01444 0.56734 375. BD*( 1) C 6 - H 9 0.01380 0.42793 376. BD*( 1) C 7 - H 8 0.01459 0.43124 377. BD*( 1) O 10 - C 11 0.01492 0.28877 378. BD*( 1) C 11 - C 12 0.07445 0.34305 379. BD*( 1) C 11 - H 16 0.02556 0.35159 380. BD*( 1) C 11 - H 17 0.02556 0.35159 381. BD*( 1) C 12 - O 13 0.10288 0.31896 377(v),267(g),278(g),384(g) 379(v),380(v),254(g),373(r) 261(g) 382. BD*( 1) C 12 - O 15 0.02042 0.62348 383. BD*( 2) C 12 - O 15 0.20084 -0.01088 379(v),380(v),256(g),316(g) 384. BD*( 1) O 13 - H 14 0.00977 0.36758 ------------------------------- Total Lewis 86.07233 ( 97.8095%) Valence non-Lewis 1.76045 ( 2.0005%) Rydberg non-Lewis 0.16722 ( 0.1900%) ------------------------------- Total unit 1 88.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-311+G(2d,p)\C9H10O3\ESSELMAN\16-May-2 026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C9H10O3 2 -(p-tolyloxy)acetic acid Cs conformer 2\\0,1\C\C,1,1.508178856\C,2,1.4 0119789,1,120.8442528\C,3,1.383038472,2,121.5884482,1,180.,0\C,4,1.396 846002,3,119.9975049,2,0.,0\C,5,1.390844078,4,119.5761832,3,0.,0\C,6,1 .396757355,5,119.4507115,4,0.,0\H,7,1.08463421,6,118.5787265,5,180.,0\ H,6,1.081266479,5,121.4644527,4,180.,0\O,5,1.371435649,4,115.460442,3, 180.,0\C,10,1.401933708,5,118.0477594,4,180.,0\C,11,1.515159453,10,108 .9426272,5,180.,0\O,12,1.356421741,11,109.2366147,10,180.,0\H,13,0.969 905284,12,107.0534209,11,180.,0\O,12,1.197018142,11,127.0923957,10,0., 0\H,11,1.096935023,12,108.1322839,13,58.08590341,0\H,11,1.096935023,12 ,108.1322839,13,-58.08590341,0\H,4,1.082814309,3,121.340282,2,180.,0\H ,3,1.08497419,2,119.4771171,7,180.,0\H,1,1.091071832,2,111.2770885,3,1 80.,0\H,1,1.093666525,2,111.3924827,3,-59.79657066,0\H,1,1.093666525,2 ,111.3924827,3,59.79657066,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=- 574.8374196\RMSD=4.485e-09\Dipole=-0.9232895,0.,-0.2769026\Quadrupole= -1.1090316,-3.705576,4.8146076,0.,-6.5293162,0.\PG=CS [SG(C9H6O3),X(H4 )]\\@ The archive entry for this job was punched. THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 9 minutes 48.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 37.3 seconds. File lengths (MBytes): RWF= 81 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 09:35:34 2026.