Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610424/Gau-20280.inp" -scrdir="/scratch/webmo-5066/610424/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20281. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 7-Apr-2019 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------------------------------------- #N MP2/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity -------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=9,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ----------------- 9 Product C7H14O2 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 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 7 B8 6 A7 5 D6 0 H 7 B9 6 A8 5 D7 0 O 6 B10 5 A9 4 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 3 B13 2 A12 1 D11 0 H 3 B14 2 A13 1 D12 0 C 2 B15 1 A14 3 D13 0 H 16 B16 2 A15 1 D14 0 H 16 B17 2 A16 1 D15 0 H 16 B18 2 A17 1 D16 0 H 2 B19 1 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.52702 B2 1.53029 B3 1.51253 B4 1.44589 B5 1.35387 B6 1.50354 B7 1.09082 B8 1.0872 B9 1.09083 B10 1.21253 B11 1.09082 B12 1.0936 B13 1.09484 B14 1.09625 B15 1.52857 B16 1.09286 B17 1.0919 B18 1.09506 B19 1.09775 B20 1.09279 B21 1.09449 B22 1.09292 A1 109.82536 A2 113.20158 A3 107.07423 A4 114.69232 A5 110.73226 A6 109.73177 A7 109.40124 A8 109.72209 A9 123.5219 A10 112.62694 A11 111.59615 A12 109.38734 A13 109.40592 A14 110.31774 A15 110.6993 A16 112.3475 A17 110.23086 A18 108.20853 A19 111.13375 A20 110.2696 A21 111.35225 D1 -176.59832 D2 173.75765 D3 179.28787 D4 -179.83748 D5 59.00845 D6 179.91902 D7 -59.19963 D8 0.20551 D9 -67.03213 D10 54.69019 D11 -55.64384 D12 61.25168 D13 124.0366 D14 53.21106 D15 173.49803 D16 -65.95972 D17 -117.59486 D18 177.51274 D19 -62.91368 D20 56.88521 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 1.527018 3 6 0 1.439590 0.000000 2.046022 4 6 0 1.529497 -0.082489 3.553626 5 8 0 2.929012 -0.223546 3.888363 6 6 0 3.188612 -0.296829 5.215093 7 6 0 4.665115 -0.437662 5.461553 8 1 0 5.192932 0.415794 5.033880 9 1 0 4.848970 -0.493040 6.531663 10 1 0 5.036049 -1.338270 4.970397 11 8 0 2.328903 -0.253300 6.069041 12 1 0 1.143669 0.810846 4.046558 13 1 0 0.983554 -0.946490 3.942739 14 1 0 1.979153 -0.852591 1.621003 15 1 0 1.950902 0.906524 1.701729 16 6 0 -0.802343 1.187885 2.057778 17 1 0 -1.802545 1.205985 1.617767 18 1 0 -0.920018 1.157794 3.142902 19 1 0 -0.304847 2.127834 1.796725 20 1 0 -0.483035 -0.924162 1.870040 21 1 0 -1.018328 -0.044234 -0.394001 22 1 0 0.467495 0.914103 -0.379173 23 1 0 0.556096 -0.852569 -0.397932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527018 0.000000 3 C 2.501725 1.530289 0.000000 4 C 3.869680 2.540336 1.512533 0.000000 5 O 4.873238 3.768956 2.379615 1.445887 0.000000 6 C 6.119849 4.884388 3.631830 2.357769 1.353874 7 C 7.196069 6.118448 4.718200 3.687606 2.352622 8 H 7.244265 6.279928 4.815366 3.982485 2.616543 9 H 8.149737 6.985847 5.655787 4.478410 3.278094 10 H 7.201222 6.245768 4.824671 3.984989 2.617826 11 O 6.505475 5.110569 4.127919 2.644908 2.261940 12 H 4.282532 2.883319 2.178803 1.090822 2.069406 13 H 4.172339 2.774694 2.168258 1.093600 2.076153 14 H 2.696592 2.157033 1.094843 2.128446 2.537489 15 H 2.742934 2.158316 1.096250 2.141320 2.648608 16 C 2.507843 1.528572 2.537217 3.047768 4.389327 17 H 2.705686 2.170669 3.485576 4.063277 5.439374 18 H 3.473435 2.190433 2.848048 2.776170 4.156783 19 H 2.801577 2.166415 2.762768 3.367053 4.512403 20 H 2.141132 1.097753 2.140451 2.755569 4.025736 21 H 1.092788 2.174687 3.463673 4.698578 5.826859 22 H 1.094490 2.165110 2.768054 4.193799 5.056201 23 H 1.092917 2.177510 2.735022 4.141901 4.939506 6 7 8 9 10 6 C 0.000000 7 C 1.503542 0.000000 8 H 2.134939 1.090818 0.000000 9 H 2.128061 1.087200 1.785397 0.000000 10 H 2.134830 1.090834 1.762209 1.785207 0.000000 11 O 1.212527 2.420933 3.117997 2.573370 3.116539 12 H 2.602731 3.995193 4.186573 4.648131 4.541233 13 H 2.627399 4.014921 4.556892 4.674354 4.199082 14 H 3.832642 4.704932 4.856429 5.699097 4.560585 15 H 3.914551 4.828050 4.674912 5.803950 5.024084 16 C 5.301013 6.642378 6.737702 7.401249 6.996544 17 H 6.333313 7.701097 7.825019 8.442494 8.029927 18 H 4.826048 6.254226 6.441623 6.891312 6.711543 19 H 5.456050 6.686798 6.605741 7.473316 7.114158 20 H 5.006387 6.295958 6.634904 7.095552 6.343815 21 H 7.015988 8.169690 8.261553 9.087983 8.191873 22 H 6.337716 7.318563 7.202722 8.302832 7.386661 23 H 6.224551 7.168664 7.253521 8.159492 7.008911 11 12 13 14 15 11 O 0.000000 12 H 2.574417 0.000000 13 H 2.609911 1.767667 0.000000 14 H 4.501834 3.057511 2.527941 0.000000 15 H 4.534478 2.481734 3.064563 1.761193 0.000000 16 C 5.288851 2.807912 3.361259 3.477216 2.790393 17 H 6.245976 3.838664 4.219122 4.305692 3.766310 18 H 4.594449 2.279424 2.948108 3.842267 3.222157 19 H 5.555098 2.982349 3.964445 3.759052 2.566910 20 H 5.097907 3.223918 2.539185 2.475784 3.050211 21 H 7.281385 5.012380 4.860958 3.701158 3.756641 22 H 6.812277 4.478277 4.733608 3.067087 2.555525 23 H 6.732288 4.781807 4.362678 2.470058 3.073836 16 17 18 19 20 16 C 0.000000 17 H 1.092859 0.000000 18 H 1.091900 1.762728 0.000000 19 H 1.095060 1.767747 1.769634 0.000000 20 H 2.144282 2.518387 2.479046 3.058072 0.000000 21 H 2.752451 2.495046 3.736872 3.166420 2.487306 22 H 2.761553 3.037440 3.793360 2.608484 3.056416 23 H 3.469773 3.723423 4.331048 3.800072 2.495719 21 22 23 21 H 0.000000 22 H 1.768135 0.000000 23 H 1.769812 1.768992 0.000000 Stoichiometry C7H14O2 Framework group C1[X(C7H14O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.518899 -0.960020 -0.145675 2 6 0 2.372266 0.032290 -0.325505 3 6 0 1.048211 -0.628286 0.064754 4 6 0 -0.152270 0.263363 -0.162324 5 8 0 -1.329176 -0.533171 0.104160 6 6 0 -2.502851 0.126189 -0.039736 7 6 0 -3.663411 -0.781004 0.261494 8 1 0 -3.580612 -1.158602 1.281517 9 1 0 -4.593043 -0.230318 0.140940 10 1 0 -3.645338 -1.638162 -0.412949 11 8 0 -2.580785 1.290592 -0.368846 12 1 0 -0.162898 1.129730 0.500388 13 1 0 -0.195637 0.625178 -1.193425 14 1 0 0.913041 -1.544375 -0.519362 15 1 0 1.085593 -0.923711 1.119785 16 6 0 2.639536 1.303807 0.479692 17 1 0 3.621310 1.716801 0.234954 18 1 0 1.897420 2.081139 0.286652 19 1 0 2.627462 1.082476 1.552083 20 1 0 2.315332 0.301787 -1.388139 21 1 0 4.470276 -0.524003 -0.460249 22 1 0 3.611836 -1.245375 0.906866 23 1 0 3.352661 -1.869960 -0.727776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2973645 0.6120438 0.5581741 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 0.8588500000D+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 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.8588500000D+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 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 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 **** 16 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 17 0 S 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 **** 23 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 345 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 490 primitive gaussians, 345 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 462.4418259476 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 5.30D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -423.102370656 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0011 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 10 327 NBasis= 327 NAE= 36 NBE= 36 NFC= 9 NFV= 0 NROrb= 318 NOA= 27 NOB= 27 NVA= 291 NVB= 291 **** Warning!!: The largest alpha MO coefficient is 0.11021346D+03 Disk-based method using OVN memory for 27 occupieds at a time. Estimated scratch disk usage= 1111168289 words. Actual scratch disk usage= 1036916513 words. JobTyp=1 Pass 1: I= 1 to 27 NPSUse= 4 ParTrn=T ParDer=T DoDerP=F. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5934336324D-01 E2= -0.1867245152D+00 alpha-beta T2 = 0.3461285984D+00 E2= -0.1143270281D+01 beta-beta T2 = 0.5934336324D-01 E2= -0.1867245152D+00 ANorm= 0.1210295553D+01 E2 = -0.1516719311D+01 EUMP2 = -0.42461908996788D+03 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.59915 -20.54319 -11.38087 -11.28305 -11.23966 Alpha occ. eigenvalues -- -11.23169 -11.22330 -11.21527 -11.21483 -1.45482 Alpha occ. eigenvalues -- -1.35483 -1.10507 -1.03690 -0.98624 -0.93440 Alpha occ. eigenvalues -- -0.86910 -0.78389 -0.76755 -0.69003 -0.68323 Alpha occ. eigenvalues -- -0.66750 -0.63523 -0.60188 -0.59972 -0.58370 Alpha occ. eigenvalues -- -0.56917 -0.54652 -0.54076 -0.53233 -0.51239 Alpha occ. eigenvalues -- -0.50151 -0.47364 -0.46753 -0.46679 -0.45528 Alpha occ. eigenvalues -- -0.44366 Alpha virt. eigenvalues -- 0.06794 0.07394 0.08070 0.08509 0.09188 Alpha virt. eigenvalues -- 0.10304 0.10523 0.11415 0.11639 0.11905 Alpha virt. eigenvalues -- 0.12401 0.12889 0.14790 0.15094 0.15929 Alpha virt. eigenvalues -- 0.16328 0.16868 0.17256 0.17788 0.18268 Alpha virt. eigenvalues -- 0.19082 0.21056 0.21951 0.22185 0.23957 Alpha virt. eigenvalues -- 0.25456 0.25838 0.26892 0.28208 0.28501 Alpha virt. eigenvalues -- 0.29760 0.31166 0.31948 0.32102 0.32947 Alpha virt. eigenvalues -- 0.33693 0.34351 0.34788 0.36343 0.36886 Alpha virt. eigenvalues -- 0.37230 0.37397 0.38227 0.38763 0.39256 Alpha virt. eigenvalues -- 0.40077 0.40423 0.41767 0.42645 0.43121 Alpha virt. eigenvalues -- 0.44360 0.45039 0.45362 0.46773 0.49397 Alpha virt. eigenvalues -- 0.50936 0.52298 0.53244 0.54182 0.55554 Alpha virt. eigenvalues -- 0.56128 0.58454 0.60237 0.61471 0.63179 Alpha virt. eigenvalues -- 0.64272 0.64536 0.66602 0.68155 0.70333 Alpha virt. eigenvalues -- 0.71524 0.74218 0.75196 0.75664 0.76318 Alpha virt. eigenvalues -- 0.78390 0.79828 0.80155 0.80493 0.82757 Alpha virt. eigenvalues -- 0.83186 0.84222 0.84819 0.85204 0.86364 Alpha virt. eigenvalues -- 0.87206 0.89006 0.91255 0.91753 0.92535 Alpha virt. eigenvalues -- 0.93809 0.94466 0.95116 0.95641 0.96514 Alpha virt. eigenvalues -- 0.99847 1.00185 1.01106 1.01458 1.03321 Alpha virt. eigenvalues -- 1.05902 1.06920 1.09164 1.11411 1.12161 Alpha virt. eigenvalues -- 1.14485 1.14993 1.16587 1.20793 1.21362 Alpha virt. eigenvalues -- 1.25527 1.26622 1.26995 1.28980 1.29997 Alpha virt. eigenvalues -- 1.31238 1.32658 1.33334 1.34521 1.38418 Alpha virt. eigenvalues -- 1.39666 1.41198 1.42404 1.42762 1.45106 Alpha virt. eigenvalues -- 1.46992 1.48149 1.50080 1.51731 1.52883 Alpha virt. eigenvalues -- 1.53722 1.54923 1.56344 1.60087 1.60969 Alpha virt. eigenvalues -- 1.66762 1.68963 1.70252 1.70781 1.74900 Alpha virt. eigenvalues -- 1.75839 1.76827 1.79433 1.83120 1.84177 Alpha virt. eigenvalues -- 1.85690 1.87880 1.93347 1.95986 1.96623 Alpha virt. eigenvalues -- 1.98816 2.01500 2.05688 2.06136 2.07821 Alpha virt. eigenvalues -- 2.12943 2.13644 2.16796 2.18468 2.21535 Alpha virt. eigenvalues -- 2.24414 2.27090 2.29545 2.32875 2.35710 Alpha virt. eigenvalues -- 2.37837 2.38348 2.44714 2.48267 2.50387 Alpha virt. eigenvalues -- 2.52436 2.54593 2.54751 2.55328 2.58354 Alpha virt. eigenvalues -- 2.60075 2.60839 2.62116 2.63362 2.64993 Alpha virt. eigenvalues -- 2.66528 2.67540 2.69023 2.71063 2.72673 Alpha virt. eigenvalues -- 2.72841 2.74674 2.75779 2.76439 2.77238 Alpha virt. eigenvalues -- 2.79425 2.81969 2.87717 2.89859 2.91031 Alpha virt. eigenvalues -- 2.96120 2.98194 2.99386 3.00377 3.02642 Alpha virt. eigenvalues -- 3.04123 3.05767 3.08512 3.10969 3.16308 Alpha virt. eigenvalues -- 3.18639 3.21840 3.24123 3.25467 3.28799 Alpha virt. eigenvalues -- 3.33298 3.38410 3.45119 3.52872 3.55742 Alpha virt. eigenvalues -- 3.58028 3.62644 3.64368 3.65546 3.67097 Alpha virt. eigenvalues -- 3.67661 3.69992 3.70621 3.72131 3.72817 Alpha virt. eigenvalues -- 3.76528 3.78156 3.78752 3.81524 3.83608 Alpha virt. eigenvalues -- 3.84493 3.87830 3.89203 3.90306 3.91143 Alpha virt. eigenvalues -- 3.92913 3.94589 3.97545 3.98523 4.02438 Alpha virt. eigenvalues -- 4.04759 4.06440 4.07432 4.09526 4.11065 Alpha virt. eigenvalues -- 4.12372 4.14908 4.18956 4.23780 4.25921 Alpha virt. eigenvalues -- 4.29495 4.35919 4.50666 4.59227 4.60146 Alpha virt. eigenvalues -- 4.61889 4.64009 4.66665 4.67616 4.67995 Alpha virt. eigenvalues -- 4.69512 4.78320 4.82131 4.90694 4.96668 Alpha virt. eigenvalues -- 5.03245 5.59352 5.64132 5.86078 5.96993 Alpha virt. eigenvalues -- 6.35210 6.64978 7.33615 7.44965 7.50639 Alpha virt. eigenvalues -- 7.57380 7.59132 7.67914 7.77927 7.81603 Alpha virt. eigenvalues -- 7.99631 8.05336 25.01742 25.11657 25.13809 Alpha virt. eigenvalues -- 25.15979 25.19439 25.22193 25.31099 51.71402 Alpha virt. eigenvalues -- 51.71849 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -20.59915 -20.54319 -11.38087 -11.28305 -11.23966 1 1 C 1S 0.00000 0.00000 -0.00000 0.00001 -0.00000 2 2S -0.00000 -0.00000 0.00000 0.00001 0.00000 3 2PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 4 2PY -0.00000 0.00000 0.00000 0.00001 -0.00000 5 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 6 3S 0.00001 0.00001 -0.00002 -0.00005 -0.00001 7 3PX -0.00001 0.00000 0.00001 0.00002 0.00000 8 3PY 0.00000 -0.00000 -0.00001 -0.00006 0.00000 9 3PZ 0.00000 -0.00000 0.00000 0.00002 -0.00000 10 4S -0.00003 -0.00007 0.00002 0.00027 0.00013 11 4PX 0.00008 0.00006 -0.00012 -0.00016 -0.00006 12 4PY 0.00002 -0.00001 -0.00005 -0.00001 0.00003 13 4PZ -0.00002 -0.00000 0.00001 0.00004 -0.00001 14 5S -0.00089 -0.00098 -0.00017 0.00081 0.00037 15 5PX 0.00021 0.00022 -0.00009 -0.00022 -0.00016 16 5PY -0.00011 -0.00008 -0.00012 0.00003 -0.00005 17 5PZ -0.00001 -0.00000 0.00003 0.00005 0.00002 18 6D 0 -0.00000 -0.00000 0.00000 0.00000 0.00000 19 6D+1 -0.00000 0.00000 0.00000 -0.00000 0.00000 20 6D-1 0.00000 0.00000 -0.00000 -0.00000 0.00000 21 6D+2 0.00000 0.00000 -0.00000 -0.00001 -0.00000 22 6D-2 -0.00000 -0.00000 -0.00000 0.00001 0.00000 23 7D 0 0.00000 -0.00000 -0.00000 0.00004 -0.00001 24 7D+1 0.00000 -0.00000 0.00000 0.00001 0.00000 25 7D-1 -0.00001 -0.00000 0.00000 0.00004 -0.00000 26 7D+2 -0.00001 -0.00001 0.00003 0.00004 0.00001 27 7D-2 0.00000 0.00001 -0.00000 -0.00001 -0.00000 28 2 C 1S 0.00000 -0.00000 -0.00000 -0.00003 0.00000 29 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-0.00000 0.00000 322 23 H 1S -0.00032 -0.00000 -0.00000 -0.00000 -0.00001 323 2S -0.00162 -0.00000 -0.00001 -0.00000 -0.00054 324 3S -0.00221 -0.00001 -0.00006 -0.00001 -0.00162 325 4PX -0.00000 0.00000 0.00000 -0.00000 0.00003 326 4PY -0.00009 0.00000 -0.00000 -0.00000 0.00001 327 4PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 311 312 313 314 315 311 2S 0.18423 312 3S 0.03872 0.02082 313 4PX 0.00000 0.00000 0.00170 314 4PY 0.00000 0.00000 -0.00000 0.00044 315 4PZ 0.00000 0.00000 -0.00000 0.00000 0.00036 316 22 H 1S -0.00054 -0.00231 -0.00001 0.00000 0.00005 317 2S -0.00398 -0.00930 -0.00013 0.00003 0.00049 318 3S -0.00788 -0.00435 -0.00018 -0.00005 0.00009 319 4PX 0.00030 0.00013 0.00001 0.00001 0.00000 320 4PY 0.00010 -0.00001 0.00001 -0.00000 0.00001 321 4PZ -0.00001 -0.00028 0.00001 0.00001 0.00003 322 23 H 1S -0.00055 -0.00163 -0.00000 0.00004 0.00001 323 2S -0.00419 -0.00660 -0.00006 0.00035 0.00007 324 3S -0.00656 -0.00144 -0.00017 0.00004 0.00004 325 4PX 0.00035 0.00010 0.00001 0.00002 -0.00000 326 4PY 0.00007 -0.00015 0.00002 0.00002 0.00000 327 4PZ -0.00005 -0.00005 -0.00000 0.00000 -0.00000 316 317 318 319 320 316 22 H 1S 0.07589 317 2S 0.08355 0.18469 318 3S 0.01031 0.03493 0.01765 319 4PX 0.00000 0.00000 0.00000 0.00023 320 4PY 0.00000 0.00000 0.00000 0.00000 0.00035 321 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 322 23 H 1S -0.00001 -0.00053 -0.00207 0.00000 0.00002 323 2S -0.00054 -0.00410 -0.00834 0.00001 0.00022 324 3S -0.00243 -0.00982 -0.00480 -0.00000 0.00012 325 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000 326 4PY -0.00001 -0.00014 -0.00015 0.00000 0.00000 327 4PZ 0.00005 0.00052 0.00000 0.00000 0.00001 321 322 323 324 325 321 4PZ 0.00186 322 23 H 1S 0.00002 0.07609 323 2S 0.00014 0.08373 0.18509 324 3S -0.00030 0.01175 0.03981 0.02168 325 4PX 0.00000 0.00000 0.00000 0.00000 0.00021 326 4PY 0.00001 0.00000 0.00000 0.00000 -0.00000 327 4PZ 0.00006 0.00000 0.00000 0.00000 0.00000 326 327 326 4PY 0.00157 327 4PZ -0.00000 0.00071 Gross orbital populations: 1 1 1 C 1S 1.10319 2 2S 0.89118 3 2PX 0.19798 4 2PY 0.19873 5 2PZ 0.20020 6 3S 0.70326 7 3PX 0.50384 8 3PY 0.50083 9 3PZ 0.49590 10 4S 0.46444 11 4PX 0.28829 12 4PY 0.29881 13 4PZ 0.33019 14 5S 0.36004 15 5PX 0.02044 16 5PY -0.00186 17 5PZ 0.01283 18 6D 0 0.00425 19 6D+1 0.00123 20 6D-1 0.00333 21 6D+2 0.00301 22 6D-2 0.00412 23 7D 0 0.01337 24 7D+1 0.00725 25 7D-1 0.01324 26 7D+2 0.01421 27 7D-2 0.01436 28 2 C 1S 1.10327 29 2S 0.89113 30 2PX 0.19185 31 2PY 0.19228 32 2PZ 0.19738 33 3S 0.70182 34 3PX 0.51614 35 3PY 0.51717 36 3PZ 0.50233 37 4S 0.38425 38 4PX 0.22447 39 4PY 0.23442 40 4PZ 0.27876 41 5S -0.32845 42 5PX -0.02196 43 5PY -0.20151 44 5PZ -0.02337 45 6D 0 0.00562 46 6D+1 0.00157 47 6D-1 0.00374 48 6D+2 0.00359 49 6D-2 0.00554 50 7D 0 0.03281 51 7D+1 0.02016 52 7D-1 0.02468 53 7D+2 0.03409 54 7D-2 0.03744 55 3 C 1S 1.10322 56 2S 0.89109 57 2PX 0.19623 58 2PY 0.19617 59 2PZ 0.20107 60 3S 0.70528 61 3PX 0.52229 62 3PY 0.50422 63 3PZ 0.50186 64 4S 0.41603 65 4PX 0.23904 66 4PY 0.29778 67 4PZ 0.31072 68 5S 0.18810 69 5PX -0.00869 70 5PY -0.13449 71 5PZ 0.01008 72 6D 0 0.00479 73 6D+1 0.00149 74 6D-1 0.00367 75 6D+2 0.00321 76 6D-2 0.00499 77 7D 0 0.01952 78 7D+1 0.01475 79 7D-1 0.01854 80 7D+2 0.01522 81 7D-2 0.02373 82 4 C 1S 1.10342 83 2S 0.89105 84 2PX 0.16128 85 2PY 0.19438 86 2PZ 0.21410 87 3S 0.71951 88 3PX 0.43223 89 3PY 0.49462 90 3PZ 0.52532 91 4S 0.34100 92 4PX 0.13740 93 4PY 0.21760 94 4PZ 0.29155 95 5S 0.23955 96 5PX -0.05078 97 5PY -0.05998 98 5PZ 0.00407 99 6D 0 0.00568 100 6D+1 0.00232 101 6D-1 0.00527 102 6D+2 0.00423 103 6D-2 0.00777 104 7D 0 0.01909 105 7D+1 0.02028 106 7D-1 0.02692 107 7D+2 0.03102 108 7D-2 0.02507 109 5 O 1S 1.08356 110 2S 0.91221 111 2PX 0.24954 112 2PY 0.32476 113 2PZ 0.35165 114 3S 0.96894 115 3PX 0.61704 116 3PY 0.73783 117 3PZ 0.77960 118 4S 0.95540 119 4PX 0.38392 120 4PY 0.56348 121 4PZ 0.64464 122 5S 0.02599 123 5PX -0.10251 124 5PY 0.00841 125 5PZ -0.00561 126 6D 0 0.00036 127 6D+1 0.00027 128 6D-1 0.00022 129 6D+2 0.00033 130 6D-2 0.00139 131 7D 0 0.00453 132 7D+1 0.00594 133 7D-1 0.00399 134 7D+2 0.00550 135 7D-2 0.01728 136 6 C 1S 1.10390 137 2S 0.89059 138 2PX 0.19258 139 2PY 0.22626 140 2PZ 0.12208 141 3S 0.75688 142 3PX 0.48539 143 3PY 0.49839 144 3PZ 0.32892 145 4S 0.12270 146 4PX -0.00345 147 4PY -0.03179 148 4PZ 0.16113 149 5S -0.21018 150 5PX 0.00488 151 5PY 0.05413 152 5PZ 0.02327 153 6D 0 0.00500 154 6D+1 0.00495 155 6D-1 0.00909 156 6D+2 0.01436 157 6D-2 0.02015 158 7D 0 0.01236 159 7D+1 0.03344 160 7D-1 0.05594 161 7D+2 0.06999 162 7D-2 0.13386 163 7 C 1S 1.10311 164 2S 0.89120 165 2PX 0.19816 166 2PY 0.20304 167 2PZ 0.20441 168 3S 0.70152 169 3PX 0.50040 170 3PY 0.51361 171 3PZ 0.51500 172 4S 0.48995 173 4PX 0.29253 174 4PY 0.30283 175 4PZ 0.33062 176 5S 0.28318 177 5PX -0.00122 178 5PY 0.02044 179 5PZ 0.00740 180 6D 0 0.00391 181 6D+1 0.00072 182 6D-1 0.00360 183 6D+2 0.00200 184 6D-2 0.00515 185 7D 0 0.00679 186 7D+1 0.00519 187 7D-1 0.00744 188 7D+2 0.00801 189 7D-2 0.01770 190 8 H 1S 0.26495 191 2S 0.52246 192 3S 0.03933 193 4PX 0.00378 194 4PY 0.00622 195 4PZ 0.01718 196 9 H 1S 0.26798 197 2S 0.51792 198 3S 0.02989 199 4PX 0.01536 200 4PY 0.00757 201 4PZ 0.00434 202 10 H 1S 0.26493 203 2S 0.52260 204 3S 0.03878 205 4PX 0.00375 206 4PY 0.01381 207 4PZ 0.00962 208 11 O 1S 1.08363 209 2S 0.91217 210 2PX 0.36935 211 2PY 0.28608 212 2PZ 0.26578 213 3S 0.98913 214 3PX 0.80086 215 3PY 0.65521 216 3PZ 0.61862 217 4S 0.95053 218 4PX 0.63497 219 4PY 0.36789 220 4PZ 0.53270 221 5S 0.02748 222 5PX 0.02411 223 5PY -0.00793 224 5PZ 0.01775 225 6D 0 0.00051 226 6D+1 0.00005 227 6D-1 0.00109 228 6D+2 0.00160 229 6D-2 0.00055 230 7D 0 0.00425 231 7D+1 0.00060 232 7D-1 0.01264 233 7D+2 0.00800 234 7D-2 0.00676 235 12 H 1S 0.27344 236 2S 0.53283 237 3S 0.03159 238 4PX 0.00242 239 4PY 0.01478 240 4PZ 0.00928 241 13 H 1S 0.27243 242 2S 0.53450 243 3S 0.03488 244 4PX 0.00233 245 4PY 0.00573 246 4PZ 0.01804 247 14 H 1S 0.27070 248 2S 0.53753 249 3S 0.04854 250 4PX 0.00358 251 4PY 0.01505 252 4PZ 0.00775 253 15 H 1S 0.27038 254 2S 0.53840 255 3S 0.04513 256 4PX 0.00334 257 4PY 0.00527 258 4PZ 0.01764 259 16 C 1S 1.10318 260 2S 0.89119 261 2PX 0.20148 262 2PY 0.19826 263 2PZ 0.19769 264 3S 0.70107 265 3PX 0.49617 266 3PY 0.50855 267 3PZ 0.49701 268 4S 0.47339 269 4PX 0.33684 270 4PY 0.28148 271 4PZ 0.32356 272 5S 0.22243 273 5PX 0.01939 274 5PY 0.00100 275 5PZ -0.00328 276 6D 0 0.00517 277 6D+1 0.00077 278 6D-1 0.00279 279 6D+2 0.00255 280 6D-2 0.00460 281 7D 0 0.02118 282 7D+1 0.00382 283 7D-1 0.01061 284 7D+2 0.00970 285 7D-2 0.01538 286 17 H 1S 0.26963 287 2S 0.52834 288 3S 0.05470 289 4PX 0.01558 290 4PY 0.00626 291 4PZ 0.00460 292 18 H 1S 0.27018 293 2S 0.53160 294 3S 0.04452 295 4PX 0.01044 296 4PY 0.01184 297 4PZ 0.00435 298 19 H 1S 0.26888 299 2S 0.53250 300 3S 0.04867 301 4PX 0.00405 302 4PY 0.00416 303 4PZ 0.01796 304 20 H 1S 0.27259 305 2S 0.55969 306 3S 0.06860 307 4PX 0.00366 308 4PY 0.00442 309 4PZ 0.01866 310 21 H 1S 0.26977 311 2S 0.53124 312 3S 0.05271 313 4PX 0.01540 314 4PY 0.00576 315 4PZ 0.00532 316 22 H 1S 0.26916 317 2S 0.53209 318 3S 0.04806 319 4PX 0.00402 320 4PY 0.00505 321 4PZ 0.01712 322 23 H 1S 0.26971 323 2S 0.53277 324 3S 0.05317 325 4PX 0.00394 326 4PY 0.01445 327 4PZ 0.00805 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.001145 -0.382952 0.671466 -0.540617 -0.000979 -0.013817 2 C -0.382952 5.738964 -1.038460 0.715778 -0.004715 -0.020152 3 C 0.671466 -1.038460 8.954630 -2.630666 -0.054538 -0.130489 4 C -0.540617 0.715778 -2.630666 7.575618 0.012131 -0.040398 5 O -0.000979 -0.004715 -0.054538 0.012131 8.550429 0.192666 6 C -0.013817 -0.020152 -0.130489 -0.040398 0.192666 4.942758 7 C 0.001472 -0.001900 -0.048508 -0.009483 -0.062375 -0.106270 8 H 0.000011 -0.000238 0.003903 -0.001171 -0.003026 -0.003182 9 H -0.000001 -0.000007 -0.000244 -0.002775 0.009710 -0.105070 10 H -0.000015 -0.000645 0.003070 -0.004281 -0.002462 -0.005339 11 O 0.000505 0.009340 0.035422 -0.054137 -0.040101 0.350009 12 H -0.004709 -0.013413 -0.051467 0.462408 -0.033133 0.007622 13 H 0.002953 -0.006970 -0.038848 0.441593 -0.034363 0.009944 14 H 0.005659 -0.040171 0.489058 -0.081447 0.000703 -0.005150 15 H 0.009851 -0.038812 0.563144 -0.118717 0.002439 -0.000799 16 C -0.282910 0.147786 -0.342773 0.269178 0.006779 0.012509 17 H -0.032176 -0.045567 0.010362 0.019345 0.000054 0.000680 18 H 0.002997 -0.005459 -0.073121 0.046832 0.000082 0.001872 19 H 0.002462 -0.003410 0.012528 -0.034708 -0.000106 -0.001302 20 H -0.037788 0.560986 -0.043585 -0.031030 -0.000595 -0.001301 21 H 0.423247 -0.061922 0.034189 0.004477 0.000075 0.000082 22 H 0.395316 0.069678 -0.064205 0.009754 -0.000033 -0.000006 23 H 0.425510 -0.048484 -0.010973 -0.003729 0.000007 -0.000055 7 8 9 10 11 12 1 C 0.001472 0.000011 -0.000001 -0.000015 0.000505 -0.004709 2 C -0.001900 -0.000238 -0.000007 -0.000645 0.009340 -0.013413 3 C -0.048508 0.003903 -0.000244 0.003070 0.035422 -0.051467 4 C -0.009483 -0.001171 -0.002775 -0.004281 -0.054137 0.462408 5 O -0.062375 -0.003026 0.009710 -0.002462 -0.040101 -0.033133 6 C -0.106270 -0.003182 -0.105070 -0.005339 0.350009 0.007622 7 C 5.540990 0.385145 0.495270 0.391252 0.026011 0.002315 8 H 0.385145 0.520575 -0.023160 -0.025299 0.000531 0.000029 9 H 0.495270 -0.023160 0.491945 -0.023059 0.000397 0.000034 10 H 0.391252 -0.025299 -0.023059 0.519867 0.000380 -0.000024 11 O 0.026011 0.000531 0.000397 0.000380 8.235138 -0.000164 12 H 0.002315 0.000029 0.000034 -0.000024 -0.000164 0.534360 13 H 0.004636 -0.000037 0.000026 0.000029 0.000573 -0.037307 14 H -0.002190 -0.000005 0.000002 -0.000028 -0.000093 0.004786 15 H -0.000545 -0.000046 0.000001 -0.000003 0.000094 -0.005515 16 C 0.001078 -0.000106 -0.000002 0.000048 0.000431 0.000674 17 H 0.000039 0.000000 -0.000000 -0.000000 0.000002 0.000180 18 H 0.000036 0.000000 -0.000000 -0.000000 0.000053 -0.002941 19 H -0.000019 0.000000 -0.000000 0.000000 -0.000001 0.000182 20 H -0.000217 0.000000 -0.000000 0.000000 -0.000003 0.000416 21 H 0.000004 -0.000000 -0.000000 0.000000 0.000001 -0.000010 22 H -0.000040 0.000000 -0.000000 0.000000 0.000000 0.000035 23 H -0.000021 -0.000000 -0.000000 0.000000 -0.000000 -0.000007 13 14 15 16 17 18 1 C 0.002953 0.005659 0.009851 -0.282910 -0.032176 0.002997 2 C -0.006970 -0.040171 -0.038812 0.147786 -0.045567 -0.005459 3 C -0.038848 0.489058 0.563144 -0.342773 0.010362 -0.073121 4 C 0.441593 -0.081447 -0.118717 0.269178 0.019345 0.046832 5 O -0.034363 0.000703 0.002439 0.006779 0.000054 0.000082 6 C 0.009944 -0.005150 -0.000799 0.012509 0.000680 0.001872 7 C 0.004636 -0.002190 -0.000545 0.001078 0.000039 0.000036 8 H -0.000037 -0.000005 -0.000046 -0.000106 0.000000 0.000000 9 H 0.000026 0.000002 0.000001 -0.000002 -0.000000 -0.000000 10 H 0.000029 -0.000028 -0.000003 0.000048 -0.000000 -0.000000 11 O 0.000573 -0.000093 0.000094 0.000431 0.000002 0.000053 12 H -0.037307 0.004786 -0.005515 0.000674 0.000180 -0.002941 13 H 0.533269 -0.004011 0.004571 -0.008801 -0.000125 -0.000350 14 H -0.004011 0.551020 -0.038836 0.009733 -0.000155 -0.000105 15 H 0.004571 -0.038836 0.530264 -0.034355 -0.000317 0.000506 16 C -0.008801 0.009733 -0.034355 5.568535 0.438089 0.419651 17 H -0.000125 -0.000155 -0.000317 0.438089 0.544383 -0.026142 18 H -0.000350 -0.000105 0.000506 0.419651 -0.026142 0.545244 19 H 0.000068 -0.000223 0.001022 0.421216 -0.027928 -0.029655 20 H 0.001010 -0.007682 0.005176 -0.091527 -0.004170 -0.005966 21 H -0.000010 -0.000044 -0.000346 -0.014059 0.002611 -0.000008 22 H -0.000027 0.000103 0.001456 -0.018648 -0.000174 -0.000371 23 H 0.000086 0.002229 -0.000078 0.023460 0.000130 -0.000225 19 20 21 22 23 1 C 0.002462 -0.037788 0.423247 0.395316 0.425510 2 C -0.003410 0.560986 -0.061922 0.069678 -0.048484 3 C 0.012528 -0.043585 0.034189 -0.064205 -0.010973 4 C -0.034708 -0.031030 0.004477 0.009754 -0.003729 5 O -0.000106 -0.000595 0.000075 -0.000033 0.000007 6 C -0.001302 -0.001301 0.000082 -0.000006 -0.000055 7 C -0.000019 -0.000217 0.000004 -0.000040 -0.000021 8 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 9 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O -0.000001 -0.000003 0.000001 0.000000 -0.000000 12 H 0.000182 0.000416 -0.000010 0.000035 -0.000007 13 H 0.000068 0.001010 -0.000010 -0.000027 0.000086 14 H -0.000223 -0.007682 -0.000044 0.000103 0.002229 15 H 0.001022 0.005176 -0.000346 0.001456 -0.000078 16 C 0.421216 -0.091527 -0.014059 -0.018648 0.023460 17 H -0.027928 -0.004170 0.002611 -0.000174 0.000130 18 H -0.029655 -0.005966 -0.000008 -0.000371 -0.000225 19 H 0.530205 0.004927 0.000051 0.001345 -0.000431 20 H 0.004927 0.586918 -0.006556 0.005355 -0.006753 21 H 0.000051 -0.006556 0.551091 -0.030224 -0.022439 22 H 0.001345 0.005355 -0.030224 0.538239 -0.032054 23 H -0.000431 -0.006753 -0.022439 -0.032054 0.555925 Mulliken charges: 1 1 C -0.646632 2 C 0.470745 3 C -0.249897 4 C -0.003955 5 O -0.538650 6 C 0.915187 7 C -0.616682 8 H 0.146076 9 H 0.156933 10 H 0.146507 11 O -0.564387 12 H 0.135649 13 H 0.132092 14 H 0.116848 15 H 0.119844 16 C -0.525987 17 H 0.120879 18 H 0.127072 19 H 0.123779 20 H 0.072386 21 H 0.119789 22 H 0.124501 23 H 0.117901 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.284440 2 C 0.543132 3 C -0.013205 4 C 0.263786 5 O -0.538650 6 C 0.915187 7 C -0.167166 11 O -0.564387 16 C -0.154257 Electronic spatial extent (au): = 2058.0180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9393 Y= -1.9333 Z= 0.4556 Tot= 2.1972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.7513 YY= -61.6957 ZZ= -56.1732 XY= 7.9165 XZ= -2.6000 YZ= 1.3706 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7887 YY= -4.1556 ZZ= 1.3669 XY= 7.9165 XZ= -2.6000 YZ= 1.3706 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.6921 YYY= -4.7133 ZZZ= 0.1895 XYY= 2.9802 XXY= -21.6770 XXZ= 5.5482 XZZ= -6.5553 YZZ= -1.1919 YYZ= -0.0450 XYZ= -4.0602 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2216.9487 YYYY= -354.1162 ZZZZ= -121.5317 XXXY= 79.7827 XXXZ= -27.7808 YYYX= 11.6360 YYYZ= 3.1606 ZZZX= 0.1106 ZZZY= -4.3822 XXYY= -472.8460 XXZZ= -403.5278 YYZZ= -78.2985 XXYZ= 4.8875 YYXZ= -5.5702 ZZXY= 0.3902 N-N= 4.624418259476D+02 E-N=-1.915349507386D+03 KE= 4.226504917277D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -20.599154 29.200270 2 O -20.543194 29.201764 3 O -11.380868 16.031734 4 O -11.283054 16.027455 5 O -11.239662 16.020337 6 O -11.231693 16.024132 7 O -11.223301 16.022551 8 O -11.215270 16.022259 9 O -11.214829 16.022362 10 O -1.454823 2.466475 11 O -1.354834 2.777788 12 O -1.105072 1.305838 13 O -1.036900 1.449117 14 O -0.986235 1.426090 15 O -0.934404 1.274385 16 O -0.869098 1.489491 17 O -0.783889 1.591981 18 O -0.767550 1.552912 19 O -0.690030 1.689638 20 O -0.683227 1.483636 21 O -0.667503 1.705704 22 O -0.635231 1.087226 23 O -0.601877 1.061021 24 O -0.599724 1.005629 25 O -0.583702 1.357434 26 O -0.569167 1.145376 27 O -0.546522 1.399603 28 O -0.540758 1.051247 29 O -0.532327 1.585039 30 O -0.512386 1.310402 31 O -0.501511 1.376765 32 O -0.473637 1.445978 33 O -0.467528 1.157006 34 O -0.466787 1.499015 35 O -0.455281 1.856483 36 O -0.443660 2.201101 37 V 0.067939 0.185379 38 V 0.073936 0.180127 39 V 0.080696 0.156005 40 V 0.085091 0.161305 41 V 0.091880 0.171002 42 V 0.103039 0.163380 43 V 0.105232 0.166890 44 V 0.114146 0.181457 45 V 0.116386 0.191772 46 V 0.119053 0.177866 47 V 0.124006 0.199231 48 V 0.128893 0.216551 49 V 0.147904 0.211302 50 V 0.150942 0.249197 51 V 0.159293 0.381510 52 V 0.163279 0.241011 53 V 0.168679 0.399741 54 V 0.172559 0.284598 55 V 0.177879 0.555490 56 V 0.182678 0.634877 57 V 0.190824 0.293388 58 V 0.210559 0.373319 59 V 0.219512 0.442605 60 V 0.221846 0.378860 61 V 0.239565 0.398220 62 V 0.254556 0.449661 63 V 0.258375 0.510664 64 V 0.268918 0.515422 65 V 0.282079 0.585860 66 V 0.285010 0.589752 67 V 0.297602 0.640900 68 V 0.311656 0.672361 69 V 0.319476 0.679417 70 V 0.321020 0.825244 71 V 0.329471 0.892244 72 V 0.336927 0.691697 73 V 0.343513 0.626141 74 V 0.347884 0.660041 75 V 0.363426 0.773609 76 V 0.368861 0.755495 77 V 0.372298 0.861219 78 V 0.373970 0.788535 79 V 0.382272 0.783916 80 V 0.387629 1.151028 81 V 0.392560 0.838513 82 V 0.400768 0.846906 83 V 0.404226 0.709492 84 V 0.417673 0.887491 85 V 0.426448 1.091857 86 V 0.431215 0.932796 87 V 0.443598 1.026403 88 V 0.450393 0.931969 89 V 0.453621 0.925299 90 V 0.467734 0.958867 91 V 0.493971 1.126765 92 V 0.509361 0.986482 93 V 0.522978 0.992575 94 V 0.532437 1.021884 95 V 0.541824 0.920994 96 V 0.555539 1.007654 97 V 0.561282 1.789713 98 V 0.584542 1.130089 99 V 0.602370 1.079357 100 V 0.614712 1.050000 101 V 0.631791 1.268713 102 V 0.642723 1.295570 103 V 0.645360 1.399275 104 V 0.666016 1.222127 105 V 0.681549 1.266077 106 V 0.703330 1.524990 107 V 0.715244 1.208919 108 V 0.742175 1.635378 109 V 0.751958 1.494084 110 V 0.756635 1.619075 111 V 0.763176 1.805922 112 V 0.783897 1.549866 113 V 0.798280 1.606205 114 V 0.801548 1.609750 115 V 0.804932 1.723569 116 V 0.827566 1.782359 117 V 0.831860 1.620724 118 V 0.842217 1.622696 119 V 0.848187 1.807175 120 V 0.852041 1.684320 121 V 0.863641 1.891432 122 V 0.872063 1.696061 123 V 0.890064 1.991007 124 V 0.912545 1.795567 125 V 0.917534 2.078475 126 V 0.925353 1.889067 127 V 0.938090 2.013868 128 V 0.944661 1.909331 129 V 0.951161 1.916701 130 V 0.956406 2.037317 131 V 0.965142 1.787666 132 V 0.998472 2.101360 133 V 1.001850 1.520221 134 V 1.011061 1.740481 135 V 1.014583 1.889866 136 V 1.033215 1.807165 137 V 1.059024 1.719345 138 V 1.069200 1.750354 139 V 1.091639 1.754470 140 V 1.114105 1.614149 141 V 1.121615 1.765555 142 V 1.144847 1.647012 143 V 1.149929 1.695153 144 V 1.165868 1.697983 145 V 1.207934 1.858916 146 V 1.213620 1.648792 147 V 1.255274 1.908694 148 V 1.266218 1.952168 149 V 1.269950 1.999049 150 V 1.289805 1.961184 151 V 1.299972 1.949899 152 V 1.312375 1.880257 153 V 1.326582 2.061356 154 V 1.333344 2.048202 155 V 1.345212 2.084458 156 V 1.384184 2.082170 157 V 1.396661 2.087283 158 V 1.411981 2.104985 159 V 1.424039 2.015808 160 V 1.427619 2.075861 161 V 1.451056 2.487536 162 V 1.469923 2.342063 163 V 1.481491 2.285752 164 V 1.500804 2.162380 165 V 1.517307 2.386173 166 V 1.528829 2.392527 167 V 1.537224 2.171939 168 V 1.549232 2.315951 169 V 1.563437 2.283955 170 V 1.600873 2.278462 171 V 1.609692 2.407197 172 V 1.667618 2.592020 173 V 1.689631 2.562754 174 V 1.702524 2.166074 175 V 1.707808 2.668878 176 V 1.749002 2.259893 177 V 1.758392 2.620598 178 V 1.768267 2.237899 179 V 1.794334 2.648717 180 V 1.831197 2.999189 181 V 1.841770 2.443204 182 V 1.856901 2.386273 183 V 1.878803 3.082138 184 V 1.933470 3.566830 185 V 1.959862 2.436888 186 V 1.966235 3.295942 187 V 1.988164 2.430749 188 V 2.015001 2.597008 189 V 2.056880 3.124553 190 V 2.061358 2.819419 191 V 2.078215 2.586135 192 V 2.129434 2.757532 193 V 2.136436 2.767683 194 V 2.167965 2.687257 195 V 2.184681 2.708201 196 V 2.215354 2.816854 197 V 2.244140 2.873786 198 V 2.270901 3.059459 199 V 2.295449 3.074269 200 V 2.328750 3.005860 201 V 2.357101 3.181189 202 V 2.378368 3.266505 203 V 2.383481 3.030064 204 V 2.447142 3.294200 205 V 2.482669 3.657424 206 V 2.503869 3.502456 207 V 2.524355 3.767067 208 V 2.545927 3.659036 209 V 2.547511 3.646662 210 V 2.553280 3.833108 211 V 2.583542 3.470740 212 V 2.600746 3.894928 213 V 2.608391 3.875480 214 V 2.621157 3.604746 215 V 2.633622 3.829812 216 V 2.649927 3.231209 217 V 2.665278 3.962187 218 V 2.675396 3.708463 219 V 2.690225 3.958499 220 V 2.710635 3.888347 221 V 2.726730 4.179802 222 V 2.728408 3.699293 223 V 2.746735 4.332600 224 V 2.757788 3.531139 225 V 2.764392 3.772187 226 V 2.772379 3.325431 227 V 2.794249 3.759609 228 V 2.819689 3.512415 229 V 2.877173 3.978212 230 V 2.898594 4.081724 231 V 2.910307 3.690985 232 V 2.961204 4.328207 233 V 2.981940 4.095047 234 V 2.993858 4.103030 235 V 3.003769 4.080829 236 V 3.026417 4.165266 237 V 3.041227 4.267742 238 V 3.057672 4.187586 239 V 3.085119 4.203243 240 V 3.109692 4.353171 241 V 3.163085 4.503576 242 V 3.186385 4.575125 243 V 3.218401 4.714500 244 V 3.241227 6.099312 245 V 3.254666 4.864979 246 V 3.287991 5.054480 247 V 3.332984 4.972100 248 V 3.384097 5.607539 249 V 3.451189 5.768343 250 V 3.528721 5.985624 251 V 3.557417 5.817193 252 V 3.580280 6.076019 253 V 3.626442 5.926447 254 V 3.643680 6.069788 255 V 3.655460 6.087124 256 V 3.670970 5.496691 257 V 3.676605 5.906905 258 V 3.699921 5.706413 259 V 3.706209 5.630514 260 V 3.721308 5.725742 261 V 3.728170 5.763738 262 V 3.765282 5.559907 263 V 3.781557 5.891941 264 V 3.787519 5.504497 265 V 3.815243 5.660165 266 V 3.836077 5.329741 267 V 3.844931 5.610685 268 V 3.878300 5.419709 269 V 3.892033 6.013538 270 V 3.903060 5.461872 271 V 3.911431 5.750114 272 V 3.929125 5.533035 273 V 3.945891 5.756009 274 V 3.975450 5.785767 275 V 3.985227 6.086848 276 V 4.024376 5.994060 277 V 4.047592 5.925528 278 V 4.064403 6.099182 279 V 4.074325 6.138421 280 V 4.095264 5.655659 281 V 4.110647 5.810914 282 V 4.123724 5.955990 283 V 4.149084 6.004891 284 V 4.189560 5.890844 285 V 4.237795 5.953962 286 V 4.259213 6.370780 287 V 4.294950 5.921871 288 V 4.359187 6.754853 289 V 4.506664 6.269521 290 V 4.592272 6.265798 291 V 4.601461 6.307989 292 V 4.618888 6.262465 293 V 4.640090 6.208555 294 V 4.666651 6.399295 295 V 4.676158 6.594462 296 V 4.679951 6.564364 297 V 4.695125 6.597859 298 V 4.783201 6.820117 299 V 4.821307 7.458406 300 V 4.906936 7.220674 301 V 4.966680 7.344278 302 V 5.032454 7.502173 303 V 5.593522 11.983871 304 V 5.641323 12.017522 305 V 5.860785 12.086184 306 V 5.969926 12.016568 307 V 6.352100 12.456240 308 V 6.649780 12.465792 309 V 7.336146 10.198886 310 V 7.449652 10.340567 311 V 7.506394 10.401718 312 V 7.573795 10.452294 313 V 7.591323 10.497371 314 V 7.679143 10.548979 315 V 7.779271 10.674952 316 V 7.816031 10.721696 317 V 7.996305 10.899441 318 V 8.053364 11.022360 319 V 25.017417 60.358706 320 V 25.116569 60.480455 321 V 25.138095 60.460592 322 V 25.159793 60.485262 323 V 25.194392 60.489542 324 V 25.221933 60.512789 325 V 25.310988 60.597906 326 V 51.714023 123.780460 327 V 51.718486 123.793342 Total kinetic energy from orbitals= 4.226504917277D+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: 9 Product C7H14O2 Storage needed: 322724 in NPA, 429253 in NBO ( 104854725 available) GSVD: LWork= 42137 too small for GESVD, short by 85845 words or 85845 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99945 -11.05993 2 C 1 S Val( 2S) 1.07028 -0.25269 3 C 1 S Ryd( 4S) 0.00057 1.05375 4 C 1 S Ryd( 3S) 0.00037 0.70613 5 C 1 S Ryd( 5S) 0.00000 24.44109 6 C 1 px Val( 2p) 1.10872 -0.06092 7 C 1 px Ryd( 4p) 0.00225 0.78811 8 C 1 px Ryd( 3p) 0.00043 0.27218 9 C 1 px Ryd( 5p) 0.00006 3.64590 10 C 1 py Val( 2p) 1.12425 -0.06278 11 C 1 py Ryd( 4p) 0.00240 0.77725 12 C 1 py Ryd( 3p) 0.00039 0.29905 13 C 1 py Ryd( 5p) 0.00005 3.66940 14 C 1 pz Val( 2p) 1.16918 -0.07116 15 C 1 pz Ryd( 4p) 0.00147 0.76889 16 C 1 pz Ryd( 3p) 0.00018 0.26865 17 C 1 pz Ryd( 5p) 0.00002 3.63612 18 C 1 dxy Ryd( 3d) 0.00273 2.03128 19 C 1 dxy Ryd( 4d) 0.00004 3.56488 20 C 1 dxz Ryd( 3d) 0.00074 1.72647 21 C 1 dxz Ryd( 4d) 0.00014 3.32510 22 C 1 dyz Ryd( 3d) 0.00196 1.86272 23 C 1 dyz Ryd( 4d) 0.00008 3.44901 24 C 1 dx2y2 Ryd( 3d) 0.00112 1.82915 25 C 1 dx2y2 Ryd( 4d) 0.00011 3.43712 26 C 1 dz2 Ryd( 3d) 0.00320 1.95961 27 C 1 dz2 Ryd( 4d) 0.00002 3.53302 28 C 2 S Cor( 1S) 1.99936 -11.08118 29 C 2 S Val( 2S) 0.96757 -0.20847 30 C 2 S Ryd( 3S) 0.00207 0.91912 31 C 2 S Ryd( 4S) 0.00061 1.46104 32 C 2 S Ryd( 5S) 0.00000 24.14908 33 C 2 px Val( 2p) 1.03536 -0.04974 34 C 2 px Ryd( 4p) 0.00217 0.88055 35 C 2 px Ryd( 3p) 0.00055 0.85322 36 C 2 px Ryd( 5p) 0.00012 3.37552 37 C 2 py Val( 2p) 1.04859 -0.05492 38 C 2 py Ryd( 4p) 0.00247 0.88290 39 C 2 py Ryd( 3p) 0.00047 0.81692 40 C 2 py Ryd( 5p) 0.00012 3.34753 41 C 2 pz Val( 2p) 1.12405 -0.06221 42 C 2 pz Ryd( 4p) 0.00366 0.89940 43 C 2 pz Ryd( 3p) 0.00048 0.75347 44 C 2 pz Ryd( 5p) 0.00013 3.38759 45 C 2 dxy Ryd( 3d) 0.00171 2.00239 46 C 2 dxy Ryd( 4d) 0.00022 3.84280 47 C 2 dxz Ryd( 3d) 0.00071 1.81729 48 C 2 dxz Ryd( 4d) 0.00040 3.51876 49 C 2 dyz Ryd( 3d) 0.00198 1.91981 50 C 2 dyz Ryd( 4d) 0.00018 3.66899 51 C 2 dx2y2 Ryd( 3d) 0.00088 1.87151 52 C 2 dx2y2 Ryd( 4d) 0.00043 3.68679 53 C 2 dz2 Ryd( 3d) 0.00302 1.95263 54 C 2 dz2 Ryd( 4d) 0.00013 3.76212 55 C 3 S Cor( 1S) 1.99934 -11.06827 56 C 3 S Val( 2S) 1.01687 -0.22849 57 C 3 S Ryd( 4S) 0.00232 1.14657 58 C 3 S Ryd( 3S) 0.00060 0.96809 59 C 3 S Ryd( 5S) 0.00000 24.31339 60 C 3 px Val( 2p) 1.02805 -0.04802 61 C 3 px Ryd( 4p) 0.00366 0.92269 62 C 3 px Ryd( 3p) 0.00073 0.68274 63 C 3 px Ryd( 5p) 0.00016 3.70481 64 C 3 py Val( 2p) 1.11462 -0.06858 65 C 3 py Ryd( 4p) 0.00301 0.82412 66 C 3 py Ryd( 3p) 0.00051 0.46165 67 C 3 py Ryd( 5p) 0.00010 3.67347 68 C 3 pz Val( 2p) 1.16251 -0.06898 69 C 3 pz Ryd( 4p) 0.00345 0.90061 70 C 3 pz Ryd( 3p) 0.00058 0.34661 71 C 3 pz Ryd( 5p) 0.00006 3.70288 72 C 3 dxy Ryd( 3d) 0.00241 1.99727 73 C 3 dxy Ryd( 4d) 0.00011 3.85516 74 C 3 dxz Ryd( 3d) 0.00058 1.69280 75 C 3 dxz Ryd( 4d) 0.00033 3.44932 76 C 3 dyz Ryd( 3d) 0.00218 1.78316 77 C 3 dyz Ryd( 4d) 0.00016 3.66215 78 C 3 dx2y2 Ryd( 3d) 0.00088 1.81493 79 C 3 dx2y2 Ryd( 4d) 0.00044 3.77091 80 C 3 dz2 Ryd( 3d) 0.00306 1.86927 81 C 3 dz2 Ryd( 4d) 0.00007 3.74742 82 C 4 S Cor( 1S) 1.99922 -11.14716 83 C 4 S Val( 2S) 1.00686 -0.23819 84 C 4 S Ryd( 4S) 0.00308 1.21442 85 C 4 S Ryd( 3S) 0.00035 1.13219 86 C 4 S Ryd( 5S) 0.00001 24.13055 87 C 4 px Val( 2p) 0.77812 0.01147 88 C 4 px Ryd( 4p) 0.00405 1.24285 89 C 4 px Ryd( 3p) 0.00076 0.99773 90 C 4 px Ryd( 5p) 0.00016 3.19330 91 C 4 py Val( 2p) 0.99008 -0.04516 92 C 4 py Ryd( 4p) 0.00270 0.91776 93 C 4 py Ryd( 3p) 0.00053 0.58987 94 C 4 py Ryd( 5p) 0.00013 3.32469 95 C 4 pz Val( 2p) 1.14094 -0.07904 96 C 4 pz Ryd( 4p) 0.00160 0.93287 97 C 4 pz Ryd( 3p) 0.00062 0.43653 98 C 4 pz Ryd( 5p) 0.00011 3.39343 99 C 4 dxy Ryd( 3d) 0.00250 2.32431 100 C 4 dxy Ryd( 4d) 0.00019 3.69091 101 C 4 dxz Ryd( 3d) 0.00044 1.83241 102 C 4 dxz Ryd( 4d) 0.00022 3.18656 103 C 4 dyz Ryd( 3d) 0.00268 2.04892 104 C 4 dyz Ryd( 4d) 0.00027 3.46943 105 C 4 dx2y2 Ryd( 3d) 0.00113 2.02850 106 C 4 dx2y2 Ryd( 4d) 0.00041 3.50832 107 C 4 dz2 Ryd( 3d) 0.00360 2.09475 108 C 4 dz2 Ryd( 4d) 0.00019 3.52778 109 O 5 S Cor( 1S) 1.99973 -20.38200 110 O 5 S Val( 2S) 1.62895 -1.13256 111 O 5 S Ryd( 4S) 0.00304 1.37565 112 O 5 S Ryd( 3S) 0.00031 1.32955 113 O 5 S Ryd( 5S) 0.00000 51.23158 114 O 5 px Val( 2p) 1.40624 -0.37872 115 O 5 px Ryd( 4p) 0.00250 1.59692 116 O 5 px Ryd( 3p) 0.00079 1.38059 117 O 5 px Ryd( 5p) 0.00012 5.64193 118 O 5 py Val( 2p) 1.76098 -0.48404 119 O 5 py Ryd( 3p) 0.00311 0.92973 120 O 5 py Ryd( 4p) 0.00023 1.21050 121 O 5 py Ryd( 5p) 0.00011 5.61682 122 O 5 pz Val( 2p) 1.84262 -0.48792 123 O 5 pz Ryd( 3p) 0.00326 0.79400 124 O 5 pz Ryd( 4p) 0.00047 1.11859 125 O 5 pz Ryd( 5p) 0.00001 5.53554 126 O 5 dxy Ryd( 3d) 0.00646 2.52500 127 O 5 dxy Ryd( 4d) 0.00006 7.72219 128 O 5 dxz Ryd( 3d) 0.00116 1.97703 129 O 5 dxz Ryd( 4d) 0.00008 7.44544 130 O 5 dyz Ryd( 3d) 0.00309 1.95383 131 O 5 dyz Ryd( 4d) 0.00002 7.42412 132 O 5 dx2y2 Ryd( 3d) 0.00242 2.16802 133 O 5 dx2y2 Ryd( 4d) 0.00011 7.58758 134 O 5 dz2 Ryd( 3d) 0.00278 2.07712 135 O 5 dz2 Ryd( 4d) 0.00001 7.47187 136 C 6 S Cor( 1S) 1.99951 -11.25775 137 C 6 S Val( 2S) 0.77615 -0.08793 138 C 6 S Ryd( 3S) 0.00345 0.95810 139 C 6 S Ryd( 4S) 0.00011 6.29403 140 C 6 S Ryd( 5S) 0.00004 18.17541 141 C 6 px Val( 2p) 0.79058 0.04446 142 C 6 px Ryd( 4p) 0.00490 1.67644 143 C 6 px Ryd( 3p) 0.00051 0.52458 144 C 6 px Ryd( 5p) 0.00017 2.47866 145 C 6 py Val( 2p) 0.76670 0.06910 146 C 6 py Ryd( 4p) 0.01789 1.40521 147 C 6 py Ryd( 3p) 0.00069 0.49958 148 C 6 py Ryd( 5p) 0.00013 2.71716 149 C 6 pz Val( 2p) 0.64343 0.00252 150 C 6 pz Ryd( 4p) 0.00316 1.05503 151 C 6 pz Ryd( 3p) 0.00048 0.41761 152 C 6 pz Ryd( 5p) 0.00028 2.71780 153 C 6 dxy Ryd( 4d) 0.00286 3.72774 154 C 6 dxy Ryd( 3d) 0.00003 3.50175 155 C 6 dxz Ryd( 4d) 0.00100 3.00375 156 C 6 dxz Ryd( 3d) 0.00003 2.72021 157 C 6 dyz Ryd( 4d) 0.00185 3.23210 158 C 6 dyz Ryd( 3d) 0.00012 2.83154 159 C 6 dx2y2 Ryd( 4d) 0.00185 3.67933 160 C 6 dx2y2 Ryd( 3d) 0.00005 3.36121 161 C 6 dz2 Ryd( 4d) 0.00072 3.17688 162 C 6 dz2 Ryd( 3d) 0.00016 2.89270 163 C 7 S Cor( 1S) 1.99937 -11.08878 164 C 7 S Val( 2S) 1.11200 -0.30293 165 C 7 S Ryd( 4S) 0.00050 1.29735 166 C 7 S Ryd( 3S) 0.00014 0.76390 167 C 7 S Ryd( 5S) 0.00000 24.43356 168 C 7 px Val( 2p) 1.12145 -0.09968 169 C 7 px Ryd( 4p) 0.00174 0.89287 170 C 7 px Ryd( 3p) 0.00024 0.33453 171 C 7 px Ryd( 5p) 0.00008 3.36226 172 C 7 py Val( 2p) 1.15749 -0.10327 173 C 7 py Ryd( 4p) 0.00185 0.85673 174 C 7 py Ryd( 3p) 0.00018 0.35754 175 C 7 py Ryd( 5p) 0.00003 3.34509 176 C 7 pz Val( 2p) 1.19370 -0.11071 177 C 7 pz Ryd( 4p) 0.00041 0.78937 178 C 7 pz Ryd( 3p) 0.00012 0.27838 179 C 7 pz Ryd( 5p) 0.00003 3.37822 180 C 7 dxy Ryd( 3d) 0.00421 2.04013 181 C 7 dxy Ryd( 4d) 0.00007 3.54428 182 C 7 dxz Ryd( 3d) 0.00108 1.45157 183 C 7 dxz Ryd( 4d) 0.00013 3.27850 184 C 7 dyz Ryd( 3d) 0.00242 1.79142 185 C 7 dyz Ryd( 4d) 0.00005 3.47496 186 C 7 dx2y2 Ryd( 3d) 0.00141 1.68454 187 C 7 dx2y2 Ryd( 4d) 0.00012 3.44097 188 C 7 dz2 Ryd( 3d) 0.00290 1.85175 189 C 7 dz2 Ryd( 4d) 0.00004 3.52279 190 H 8 S Val( 1S) 0.79434 0.07834 191 H 8 S Ryd( 2S) 0.00085 0.81450 192 H 8 S Ryd( 3S) 0.00008 2.40398 193 H 8 px Ryd( 2p) 0.00010 2.25562 194 H 8 py Ryd( 2p) 0.00011 2.31781 195 H 8 pz Ryd( 2p) 0.00030 3.01437 196 H 9 S Val( 1S) 0.79771 0.09084 197 H 9 S Ryd( 2S) 0.00065 0.89506 198 H 9 S Ryd( 3S) 0.00008 2.29324 199 H 9 px Ryd( 2p) 0.00028 2.98091 200 H 9 py Ryd( 2p) 0.00018 2.46478 201 H 9 pz Ryd( 2p) 0.00010 2.18418 202 H 10 S Val( 1S) 0.79434 0.07826 203 H 10 S Ryd( 2S) 0.00085 0.81242 204 H 10 S Ryd( 3S) 0.00008 2.40540 205 H 10 px Ryd( 2p) 0.00010 2.25341 206 H 10 py Ryd( 2p) 0.00024 2.79682 207 H 10 pz Ryd( 2p) 0.00018 2.53698 208 O 11 S Cor( 1S) 1.99974 -20.26357 209 O 11 S Val( 2S) 1.70263 -1.14118 210 O 11 S Ryd( 3S) 0.00045 1.54067 211 O 11 S Ryd( 4S) 0.00016 2.16610 212 O 11 S Ryd( 5S) 0.00000 51.08841 213 O 11 px Val( 2p) 1.88158 -0.43342 214 O 11 px Ryd( 3p) 0.00237 0.93931 215 O 11 px Ryd( 4p) 0.00009 1.35748 216 O 11 px Ryd( 5p) 0.00001 5.64112 217 O 11 py Val( 2p) 1.57981 -0.40288 218 O 11 py Ryd( 3p) 0.00093 0.85248 219 O 11 py Ryd( 4p) 0.00013 1.56831 220 O 11 py Ryd( 5p) 0.00008 5.89427 221 O 11 pz Val( 2p) 1.51252 -0.32622 222 O 11 pz Ryd( 3p) 0.00092 0.78584 223 O 11 pz Ryd( 4p) 0.00008 1.22330 224 O 11 pz Ryd( 5p) 0.00001 5.47530 225 O 11 dxy Ryd( 3d) 0.00673 2.09730 226 O 11 dxy Ryd( 4d) 0.00011 7.55796 227 O 11 dxz Ryd( 3d) 0.00064 1.80196 228 O 11 dxz Ryd( 4d) 0.00001 7.33007 229 O 11 dyz Ryd( 3d) 0.00874 2.02257 230 O 11 dyz Ryd( 4d) 0.00003 7.48514 231 O 11 dx2y2 Ryd( 3d) 0.00842 2.26754 232 O 11 dx2y2 Ryd( 4d) 0.00003 7.55107 233 O 11 dz2 Ryd( 3d) 0.00349 1.96573 234 O 11 dz2 Ryd( 4d) 0.00002 7.42601 235 H 12 S Val( 1S) 0.83609 0.07934 236 H 12 S Ryd( 2S) 0.00078 1.05244 237 H 12 S Ryd( 3S) 0.00017 2.33863 238 H 12 px Ryd( 2p) 0.00011 2.57618 239 H 12 py Ryd( 2p) 0.00035 3.02824 240 H 12 pz Ryd( 2p) 0.00019 2.64897 241 H 13 S Val( 1S) 0.84013 0.07281 242 H 13 S Ryd( 2S) 0.00117 1.04185 243 H 13 S Ryd( 3S) 0.00015 2.33440 244 H 13 px Ryd( 2p) 0.00011 2.57171 245 H 13 py Ryd( 2p) 0.00015 2.54586 246 H 13 pz Ryd( 2p) 0.00041 3.12014 247 H 14 S Val( 1S) 0.82028 0.09558 248 H 14 S Ryd( 2S) 0.00117 1.10956 249 H 14 S Ryd( 3S) 0.00014 2.30739 250 H 14 px Ryd( 2p) 0.00013 2.58440 251 H 14 py Ryd( 2p) 0.00034 3.02694 252 H 14 pz Ryd( 2p) 0.00015 2.61336 253 H 15 S Val( 1S) 0.82727 0.08932 254 H 15 S Ryd( 2S) 0.00137 1.11389 255 H 15 S Ryd( 3S) 0.00012 2.29698 256 H 15 px Ryd( 2p) 0.00012 2.54436 257 H 15 py Ryd( 2p) 0.00012 2.52307 258 H 15 pz Ryd( 2p) 0.00041 3.11743 259 C 16 S Cor( 1S) 1.99945 -11.06031 260 C 16 S Val( 2S) 1.07131 -0.25413 261 C 16 S Ryd( 4S) 0.00082 1.09856 262 C 16 S Ryd( 3S) 0.00034 0.66454 263 C 16 S Ryd( 5S) 0.00000 24.43103 264 C 16 px Val( 2p) 1.17445 -0.07218 265 C 16 px Ryd( 4p) 0.00274 0.83207 266 C 16 px Ryd( 3p) 0.00023 0.33125 267 C 16 px Ryd( 5p) 0.00002 3.70476 268 C 16 py Val( 2p) 1.10055 -0.06187 269 C 16 py Ryd( 4p) 0.00230 0.75552 270 C 16 py Ryd( 3p) 0.00052 0.28598 271 C 16 py Ryd( 5p) 0.00007 3.66209 272 C 16 pz Val( 2p) 1.13606 -0.06563 273 C 16 pz Ryd( 4p) 0.00105 0.72039 274 C 16 pz Ryd( 3p) 0.00035 0.26699 275 C 16 pz Ryd( 5p) 0.00006 3.61771 276 C 16 dxy Ryd( 3d) 0.00244 1.96513 277 C 16 dxy Ryd( 4d) 0.00007 3.55179 278 C 16 dxz Ryd( 3d) 0.00077 1.70628 279 C 16 dxz Ryd( 4d) 0.00003 3.30007 280 C 16 dyz Ryd( 3d) 0.00208 1.92796 281 C 16 dyz Ryd( 4d) 0.00008 3.44956 282 C 16 dx2y2 Ryd( 3d) 0.00166 1.86510 283 C 16 dx2y2 Ryd( 4d) 0.00011 3.44892 284 C 16 dz2 Ryd( 3d) 0.00279 1.98437 285 C 16 dz2 Ryd( 4d) 0.00008 3.53168 286 H 17 S Val( 1S) 0.82314 0.09550 287 H 17 S Ryd( 2S) 0.00054 1.02025 288 H 17 S Ryd( 3S) 0.00007 2.24091 289 H 17 px Ryd( 2p) 0.00030 2.99756 290 H 17 py Ryd( 2p) 0.00015 2.49436 291 H 17 pz Ryd( 2p) 0.00008 2.32965 292 H 18 S Val( 1S) 0.82447 0.09605 293 H 18 S Ryd( 2S) 0.00046 0.87700 294 H 18 S Ryd( 3S) 0.00009 2.40791 295 H 18 px Ryd( 2p) 0.00019 2.68328 296 H 18 py Ryd( 2p) 0.00026 2.81063 297 H 18 pz Ryd( 2p) 0.00008 2.31562 298 H 19 S Val( 1S) 0.83040 0.08708 299 H 19 S Ryd( 2S) 0.00085 1.11467 300 H 19 S Ryd( 3S) 0.00007 2.17905 301 H 19 px Ryd( 2p) 0.00008 2.25576 302 H 19 py Ryd( 2p) 0.00009 2.37270 303 H 19 pz Ryd( 2p) 0.00039 3.13612 304 H 20 S Val( 1S) 0.83645 0.08721 305 H 20 S Ryd( 2S) 0.00147 1.06292 306 H 20 S Ryd( 3S) 0.00006 2.40659 307 H 20 px Ryd( 2p) 0.00010 2.53391 308 H 20 py Ryd( 2p) 0.00011 2.59423 309 H 20 pz Ryd( 2p) 0.00047 3.22213 310 H 21 S Val( 1S) 0.82496 0.09446 311 H 21 S Ryd( 2S) 0.00052 0.91719 312 H 21 S Ryd( 3S) 0.00008 2.33409 313 H 21 px Ryd( 2p) 0.00032 3.00668 314 H 21 py Ryd( 2p) 0.00010 2.46490 315 H 21 pz Ryd( 2p) 0.00010 2.32191 316 H 22 S Val( 1S) 0.83061 0.08828 317 H 22 S Ryd( 2S) 0.00088 1.00840 318 H 22 S Ryd( 3S) 0.00007 2.28695 319 H 22 px Ryd( 2p) 0.00009 2.34176 320 H 22 py Ryd( 2p) 0.00011 2.36701 321 H 22 pz Ryd( 2p) 0.00035 3.05790 322 H 23 S Val( 1S) 0.82549 0.09443 323 H 23 S Ryd( 2S) 0.00052 0.89436 324 H 23 S Ryd( 3S) 0.00009 2.36602 325 H 23 px Ryd( 2p) 0.00009 2.37828 326 H 23 py Ryd( 2p) 0.00029 2.90840 327 H 23 pz Ryd( 2p) 0.00015 2.50482 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 O 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 16 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49024 1.99945 4.47245 0.01835 6.49024 C 2 -0.19743 1.99936 4.17557 0.02250 6.19743 C 3 -0.34682 1.99934 4.32206 0.02542 6.34682 C 4 0.05907 1.99922 3.91600 0.02571 5.94093 O 5 -0.66866 1.99973 6.63880 0.03014 8.66866 C 6 0.98317 1.99951 2.97687 0.04045 5.01683 C 7 -0.60178 1.99937 4.58464 0.01776 6.60178 H 8 0.20422 0.00000 0.79434 0.00144 0.79578 H 9 0.20102 0.00000 0.79771 0.00128 0.79898 H 10 0.20423 0.00000 0.79434 0.00144 0.79577 O 11 -0.70973 1.99974 6.67655 0.03344 8.70973 H 12 0.16230 0.00000 0.83609 0.00160 0.83770 H 13 0.15787 0.00000 0.84013 0.00200 0.84213 H 14 0.17780 0.00000 0.82028 0.00193 0.82220 H 15 0.17060 0.00000 0.82727 0.00213 0.82940 C 16 -0.50041 1.99945 4.48237 0.01859 6.50041 H 17 0.17573 0.00000 0.82314 0.00113 0.82427 H 18 0.17445 0.00000 0.82447 0.00108 0.82555 H 19 0.16812 0.00000 0.83040 0.00149 0.83188 H 20 0.16133 0.00000 0.83645 0.00222 0.83867 H 21 0.17391 0.00000 0.82496 0.00113 0.82609 H 22 0.16788 0.00000 0.83061 0.00151 0.83212 H 23 0.17337 0.00000 0.82549 0.00114 0.82663 ======================================================================= * Total * -0.00000 17.99518 53.75095 0.25387 72.00000 Natural Population -------------------------------------------------------- Core 17.99518 ( 99.9732% of 18) Valence 53.75095 ( 99.5388% of 54) Natural Minimal Basis 71.74613 ( 99.6474% of 72) Natural Rydberg Basis 0.25387 ( 0.3526% of 72) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.07)2p( 3.40)3d( 0.01)4p( 0.01) C 2 [core]2S( 0.97)2p( 3.21)3d( 0.01)4p( 0.01) C 3 [core]2S( 1.02)2p( 3.31)3d( 0.01)4p( 0.01) C 4 [core]2S( 1.01)2p( 2.91)3d( 0.01)4p( 0.01) O 5 [core]2S( 1.63)2p( 5.01)3p( 0.01)3d( 0.02) C 6 [core]2S( 0.78)2p( 2.20)4p( 0.03)4d( 0.01) C 7 [core]2S( 1.11)2p( 3.47)3d( 0.01) H 8 1S( 0.79) H 9 1S( 0.80) H 10 1S( 0.79) O 11 [core]2S( 1.70)2p( 4.97)3d( 0.03) H 12 1S( 0.84) H 13 1S( 0.84) H 14 1S( 0.82) H 15 1S( 0.83) C 16 [core]2S( 1.07)2p( 3.41)3d( 0.01)4p( 0.01) H 17 1S( 0.82) H 18 1S( 0.82) H 19 1S( 0.83) H 20 1S( 0.84) H 21 1S( 0.82) H 22 1S( 0.83) H 23 1S( 0.83) 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 71.09661 0.90339 9 24 0 3 3 2 0.11 2(2) 1.90 70.74578 1.25422 9 24 0 3 3 2 0.11 3(3) 1.90 70.74578 1.25422 9 24 0 3 3 2 0.11 4(4) 1.90 70.74578 1.25422 9 24 0 3 3 2 0.11 5(5) 1.90 70.74578 1.25422 9 24 0 3 3 2 0.11 6(6) 1.90 70.74578 1.25422 9 24 0 3 3 2 0.11 7(7) 1.90 70.74578 1.25422 9 24 0 3 3 2 0.11 8(8) 1.90 70.74578 1.25422 9 24 0 3 3 2 0.11 9(9) 1.90 70.74578 1.25422 9 24 0 3 3 2 0.11 10(1) 1.80 71.38444 0.61556 9 23 0 4 0 1 0.11 11(2) 1.80 71.38444 0.61556 9 23 0 4 0 1 0.11 12(1) 1.70 71.38444 0.61556 9 23 0 4 0 1 0.11 13(2) 1.70 71.38444 0.61556 9 23 0 4 0 1 0.11 14(1) 1.60 71.38444 0.61556 9 23 0 4 0 1 0.11 15(2) 1.60 71.38444 0.61556 9 23 0 4 0 1 0.11 16(1) 1.50 70.90714 1.09286 9 22 0 5 0 1 0.70 17(2) 1.50 70.90714 1.09286 9 22 0 5 0 1 0.70 18(1) 1.80 71.38444 0.61556 9 23 0 4 0 1 0.11 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 17.99516 ( 99.973% of 18) Valence Lewis 53.38927 ( 98.869% of 54) ================== ============================ Total Lewis 71.38444 ( 99.145% of 72) ----------------------------------------------------- Valence non-Lewis 0.49109 ( 0.682% of 72) Rydberg non-Lewis 0.12447 ( 0.173% of 72) ================== ============================ Total non-Lewis 0.61556 ( 0.855% of 72) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98428) BD ( 1) C 1 - C 2 ( 48.93%) 0.6995* C 1 s( 30.27%)p 2.30( 69.51%)d 0.01( 0.22%) 0.0003 0.5501 0.0129 -0.0017 0.0005 -0.6253 0.0031 0.0154 0.0021 0.5409 -0.0082 -0.0130 -0.0012 -0.1044 0.0107 0.0002 -0.0023 -0.0387 0.0017 0.0069 -0.0007 -0.0054 0.0002 0.0062 -0.0005 -0.0239 0.0021 ( 51.07%) 0.7146* C 2 s( 26.70%)p 2.74( 73.15%)d 0.01( 0.15%) 0.0001 0.5165 -0.0139 0.0027 0.0001 0.6451 -0.0086 -0.0043 -0.0019 -0.5537 0.0008 0.0050 0.0012 0.0906 0.0201 -0.0015 0.0012 -0.0301 -0.0036 0.0091 -0.0012 -0.0074 0.0002 0.0017 0.0017 -0.0207 0.0021 2. (1.99136) BD ( 1) C 1 - H 21 ( 58.69%) 0.7661* C 1 s( 23.30%)p 3.28( 76.50%)d 0.01( 0.20%) -0.0001 0.4827 -0.0023 0.0008 -0.0001 0.7633 -0.0030 0.0067 0.0003 0.3444 0.0181 0.0017 0.0002 -0.2517 -0.0035 -0.0019 -0.0006 0.0285 0.0017 -0.0196 -0.0009 -0.0114 0.0010 0.0183 0.0029 -0.0186 0.0011 ( 41.31%) 0.6427* H 21 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0004 0.0000 -0.0173 -0.0067 0.0051 3. (1.99038) BD ( 1) C 1 - H 22 ( 58.48%) 0.7647* C 1 s( 23.05%)p 3.33( 76.74%)d 0.01( 0.21%) -0.0000 0.4800 -0.0071 0.0012 -0.0002 0.0792 -0.0167 -0.0011 -0.0001 -0.2326 0.0120 0.0007 -0.0001 0.8406 0.0066 0.0024 0.0008 -0.0037 0.0024 -0.0001 0.0035 -0.0156 -0.0028 -0.0008 -0.0011 0.0427 0.0010 ( 41.52%) 0.6444* H 22 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0001 -0.0027 0.0058 -0.0186 4. (1.99104) BD ( 1) C 1 - H 23 ( 58.67%) 0.7659* C 1 s( 23.33%)p 3.28( 76.46%)d 0.01( 0.20%) 0.0001 -0.4831 0.0026 -0.0002 0.0001 0.1292 0.0179 -0.0004 -0.0000 0.7290 -0.0017 0.0057 0.0004 0.4649 0.0066 0.0030 0.0008 -0.0122 -0.0006 -0.0108 0.0021 -0.0351 -0.0012 0.0222 0.0030 0.0036 -0.0007 ( 41.33%) 0.6429* H 23 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 -0.0001 -0.0017 -0.0164 -0.0098 5. (1.97898) BD ( 1) C 2 - C 3 ( 49.92%) 0.7065* C 2 s( 26.67%)p 2.74( 73.14%)d 0.01( 0.19%) 0.0002 0.5164 -0.0055 -0.0039 -0.0001 -0.7476 -0.0019 0.0097 0.0043 -0.3545 0.0102 0.0016 -0.0007 0.2155 0.0093 -0.0018 0.0019 0.0245 0.0016 -0.0208 0.0028 -0.0097 0.0003 0.0206 0.0006 -0.0187 0.0026 ( 50.08%) 0.7077* C 3 s( 29.02%)p 2.44( 70.79%)d 0.01( 0.19%) 0.0002 0.5386 0.0110 -0.0042 -0.0002 0.7253 -0.0070 -0.0107 -0.0028 0.3689 0.0077 -0.0078 0.0006 -0.2131 0.0071 0.0023 -0.0020 0.0292 0.0011 -0.0161 -0.0001 -0.0120 0.0022 0.0134 0.0021 -0.0212 0.0034 6. (1.98508) BD ( 1) C 2 - C 16 ( 50.80%) 0.7128* C 2 s( 26.59%)p 2.76( 73.25%)d 0.01( 0.17%) 0.0001 0.5155 -0.0119 0.0022 -0.0001 0.1419 -0.0083 -0.0006 -0.0004 0.7186 -0.0153 -0.0062 -0.0023 0.4421 0.0111 -0.0041 0.0009 0.0076 0.0016 0.0062 0.0005 0.0346 -0.0021 -0.0192 -0.0037 -0.0024 0.0011 ( 49.20%) 0.7014* C 16 s( 30.21%)p 2.30( 69.57%)d 0.01( 0.21%) 0.0003 0.5495 0.0130 -0.0025 0.0005 -0.1546 -0.0017 0.0041 0.0006 -0.6885 0.0031 0.0188 0.0027 -0.4440 0.0137 0.0082 -0.0014 0.0122 -0.0005 0.0070 -0.0002 0.0357 -0.0027 -0.0250 0.0006 -0.0055 0.0008 7. (1.97128) BD ( 1) C 2 - H 20 ( 58.21%) 0.7630* C 2 s( 20.13%)p 3.96( 79.64%)d 0.01( 0.22%) 0.0001 -0.4476 -0.0310 0.0010 -0.0001 0.0456 0.0068 -0.0000 -0.0004 -0.2208 -0.0044 -0.0049 -0.0024 0.8631 0.0186 0.0153 0.0067 0.0010 0.0002 -0.0057 0.0010 0.0200 0.0004 -0.0006 0.0019 -0.0423 -0.0018 ( 41.79%) 0.6464* H 20 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0026 0.0001 -0.0012 0.0050 -0.0217 8. (1.98595) BD ( 1) C 3 - C 4 ( 49.85%) 0.7061* C 3 s( 27.38%)p 2.64( 72.39%)d 0.01( 0.23%) 0.0002 0.5228 0.0232 -0.0015 0.0002 -0.6774 0.0220 0.0067 0.0023 0.4998 0.0081 -0.0081 0.0013 -0.1205 -0.0020 0.0029 -0.0005 -0.0367 -0.0016 0.0088 0.0010 -0.0104 0.0026 0.0082 0.0011 -0.0252 0.0032 ( 50.15%) 0.7081* C 4 s( 31.29%)p 2.19( 68.50%)d 0.01( 0.21%) 0.0001 0.5588 0.0250 -0.0039 0.0002 0.6566 0.0107 0.0152 -0.0058 -0.4868 0.0074 -0.0060 -0.0010 0.1285 -0.0027 0.0007 0.0009 -0.0391 0.0024 0.0102 -0.0004 -0.0075 0.0007 0.0069 -0.0010 -0.0193 0.0020 9. (1.98050) BD ( 1) C 3 - H 14 ( 58.92%) 0.7676* C 3 s( 21.86%)p 3.57( 77.96%)d 0.01( 0.18%) 0.0001 -0.4673 0.0142 -0.0015 0.0000 0.1054 -0.0017 0.0024 -0.0010 0.7421 0.0027 0.0082 0.0006 0.4661 0.0199 0.0068 0.0021 -0.0069 -0.0017 -0.0051 -0.0007 -0.0368 -0.0022 0.0184 0.0066 0.0019 -0.0001 ( 41.08%) 0.6410* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0012 -0.0001 -0.0026 -0.0182 -0.0100 10. (1.98081) BD ( 1) C 3 - H 15 ( 58.65%) 0.7658* C 3 s( 21.80%)p 3.58( 78.01%)d 0.01( 0.19%) -0.0001 0.4665 -0.0172 0.0050 0.0000 0.0278 0.0067 0.0016 0.0008 -0.2439 0.0127 0.0015 0.0012 0.8482 0.0132 0.0081 0.0022 -0.0008 0.0003 0.0033 -0.0005 -0.0146 -0.0042 0.0044 -0.0050 0.0403 0.0042 ( 41.35%) 0.6430* H 15 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0021 0.0001 -0.0004 0.0069 -0.0202 11. (1.98922) BD ( 1) C 4 - O 5 ( 29.17%) 0.5401* C 4 s( 19.51%)p 4.11( 80.19%)d 0.02( 0.30%) 0.0000 0.4408 0.0288 0.0027 -0.0012 -0.7494 0.0072 -0.0127 0.0031 -0.4638 0.0274 0.0001 0.0005 0.1555 -0.0076 -0.0002 -0.0004 0.0359 0.0148 -0.0125 -0.0044 -0.0097 -0.0023 0.0216 0.0000 -0.0270 -0.0040 ( 70.83%) 0.8416* O 5 s( 30.00%)p 2.33( 69.76%)d 0.01( 0.24%) -0.0001 0.5474 -0.0171 -0.0039 0.0001 0.6882 -0.0143 -0.0166 0.0029 0.4478 0.0043 -0.0040 -0.0019 -0.1512 -0.0003 0.0018 0.0005 0.0384 0.0034 -0.0120 -0.0010 -0.0160 0.0002 -0.0081 0.0005 -0.0220 0.0003 12. (1.98699) BD ( 1) C 4 - H 12 ( 58.41%) 0.7642* C 4 s( 24.81%)p 3.02( 74.96%)d 0.01( 0.23%) -0.0000 0.4978 -0.0178 -0.0001 0.0000 -0.0211 0.0015 0.0003 0.0013 0.6817 -0.0025 -0.0021 -0.0000 0.5331 0.0125 -0.0072 0.0051 -0.0036 -0.0004 0.0053 -0.0032 0.0407 0.0006 -0.0234 -0.0023 0.0083 -0.0013 ( 41.59%) 0.6449* H 12 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0011 -0.0001 -0.0008 -0.0184 -0.0111 13. (1.98708) BD ( 1) C 4 - H 13 ( 58.23%) 0.7631* C 4 s( 24.55%)p 3.06( 75.21%)d 0.01( 0.24%) -0.0000 0.4951 -0.0189 0.0026 0.0004 -0.0535 0.0035 -0.0036 0.0022 0.2780 -0.0084 -0.0005 -0.0026 -0.8195 -0.0096 0.0099 -0.0042 -0.0083 0.0028 0.0000 0.0029 -0.0196 -0.0028 -0.0036 -0.0011 0.0439 -0.0007 ( 41.77%) 0.6463* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0016 -0.0000 0.0003 -0.0094 0.0197 14. (1.99240) BD ( 1) O 5 - C 6 ( 69.82%) 0.8356* O 5 s( 31.74%)p 2.14( 67.86%)d 0.01( 0.40%) -0.0000 0.5633 -0.0060 -0.0046 -0.0004 -0.7193 0.0119 0.0141 0.0034 0.3921 0.0039 0.0002 -0.0044 -0.0846 -0.0019 -0.0006 0.0011 -0.0530 -0.0028 0.0126 0.0007 -0.0094 0.0000 0.0109 0.0010 -0.0283 -0.0007 ( 30.18%) 0.5494* C 6 s( 27.51%)p 2.63( 72.28%)d 0.01( 0.21%) 0.0001 0.5244 0.0071 0.0058 0.0021 0.7722 -0.0196 -0.0069 -0.0039 -0.3456 0.0389 0.0006 0.0044 0.0698 -0.0102 0.0001 -0.0011 -0.0346 -0.0024 0.0081 -0.0002 -0.0000 -0.0044 0.0218 0.0040 -0.0154 -0.0108 15. (1.98584) BD ( 1) C 6 - C 7 ( 49.42%) 0.7030* C 6 s( 38.02%)p 1.63( 61.91%)d 0.00( 0.07%) -0.0002 0.6163 0.0177 -0.0010 0.0008 -0.6305 -0.0081 0.0087 0.0054 -0.4457 -0.0087 0.0092 0.0039 0.1503 0.0027 -0.0029 -0.0013 0.0240 0.0022 -0.0073 -0.0008 -0.0025 -0.0007 0.0036 0.0010 -0.0049 -0.0017 ( 50.58%) 0.7112* C 7 s( 27.24%)p 2.66( 72.38%)d 0.01( 0.38%) 0.0003 0.5217 0.0155 -0.0051 0.0001 0.6548 -0.0129 -0.0073 -0.0039 0.5151 -0.0107 -0.0056 -0.0028 -0.1708 0.0035 0.0018 0.0009 0.0512 -0.0034 -0.0168 0.0010 -0.0096 -0.0008 0.0164 -0.0026 -0.0231 -0.0003 16. (1.99684) BD ( 1) C 6 - O 11 ( 34.20%) 0.5848* C 6 s( 34.50%)p 1.89( 65.34%)d 0.00( 0.16%) 0.0001 0.5865 -0.0318 -0.0024 -0.0039 -0.0271 0.0157 -0.0012 -0.0026 0.7754 -0.0596 -0.0048 -0.0013 -0.2175 0.0166 0.0015 0.0005 -0.0012 -0.0014 0.0008 0.0000 -0.0156 -0.0053 -0.0339 -0.0043 -0.0099 -0.0075 ( 65.80%) 0.8112* O 11 s( 41.84%)p 1.37( 57.48%)d 0.02( 0.69%) 0.0000 0.6468 -0.0089 -0.0041 -0.0003 0.0560 -0.0001 -0.0012 -0.0002 -0.7268 0.0131 -0.0003 0.0047 0.2077 -0.0037 0.0002 -0.0013 -0.0116 -0.0004 0.0034 0.0001 -0.0369 -0.0026 -0.0659 -0.0040 -0.0312 -0.0026 17. (1.99191) BD ( 2) C 6 - O 11 ( 25.98%) 0.5097* C 6 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 -0.0013 0.0002 0.0002 0.0001 0.0356 0.0017 0.0004 0.0008 0.2712 0.0133 0.0032 0.0053 0.9587 0.0457 0.0118 0.0184 0.0014 -0.0002 -0.0023 0.0006 0.0480 -0.0094 -0.0149 0.0030 -0.0257 0.0052 ( 74.02%) 0.8604* O 11 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.57%) 0.0000 -0.0016 -0.0000 0.0001 0.0000 0.0357 0.0002 -0.0001 -0.0000 0.2750 0.0017 0.0003 -0.0004 0.9578 0.0059 0.0012 -0.0015 -0.0010 0.0000 0.0061 0.0001 -0.0639 0.0003 0.0202 -0.0001 0.0341 -0.0001 18. (1.98014) BD ( 1) C 7 - H 8 ( 59.98%) 0.7745* C 7 s( 24.03%)p 3.15( 75.76%)d 0.01( 0.21%) 0.0001 -0.4902 0.0033 -0.0016 0.0002 -0.0575 -0.0123 0.0031 0.0000 0.2967 -0.0056 0.0028 -0.0006 -0.8161 -0.0064 -0.0006 -0.0021 -0.0003 0.0026 -0.0171 0.0030 0.0210 0.0029 0.0025 0.0008 -0.0362 -0.0038 ( 40.02%) 0.6326* H 8 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0002 0.0020 -0.0065 0.0172 19. (1.98970) BD ( 1) C 7 - H 9 ( 59.98%) 0.7744* C 7 s( 24.70%)p 3.04( 75.12%)d 0.01( 0.19%) 0.0001 -0.4969 0.0060 -0.0021 -0.0004 0.7507 -0.0024 0.0067 0.0007 -0.4232 -0.0121 0.0018 -0.0007 0.0912 0.0035 -0.0008 0.0001 0.0329 0.0050 -0.0073 -0.0012 0.0074 -0.0005 -0.0112 -0.0027 0.0230 0.0010 ( 40.02%) 0.6326* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0001 -0.0002 -0.0155 0.0106 -0.0024 20. (1.98008) BD ( 1) C 7 - H 10 ( 59.98%) 0.7745* C 7 s( 24.03%)p 3.15( 75.76%)d 0.01( 0.21%) 0.0001 -0.4902 0.0033 -0.0016 0.0002 -0.0057 -0.0118 0.0031 0.0001 0.6811 -0.0012 0.0027 0.0006 0.5418 0.0092 -0.0012 0.0021 0.0053 0.0002 0.0117 -0.0042 -0.0372 -0.0039 0.0213 0.0027 -0.0073 0.0003 ( 40.02%) 0.6326* H 10 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0002 0.0009 -0.0146 -0.0113 21. (1.99129) BD ( 1) C 16 - H 17 ( 58.80%) 0.7668* C 16 s( 23.26%)p 3.29( 76.54%)d 0.01( 0.20%) -0.0000 0.4823 -0.0022 0.0009 -0.0001 0.7853 0.0093 0.0067 0.0003 0.3327 -0.0120 0.0051 0.0006 -0.1940 -0.0109 -0.0009 -0.0004 0.0227 0.0021 -0.0201 0.0014 -0.0043 -0.0025 0.0269 0.0014 -0.0186 -0.0006 ( 41.20%) 0.6419* H 17 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0006 0.0001 -0.0171 -0.0084 0.0034 22. (1.99067) BD ( 1) C 16 - H 18 ( 58.70%) 0.7662* C 16 s( 23.48%)p 3.25( 76.32%)d 0.01( 0.20%) 0.0001 -0.4846 0.0016 0.0007 0.0003 0.5971 0.0124 0.0004 -0.0003 -0.6187 0.0082 -0.0060 -0.0008 0.1535 0.0102 0.0001 0.0006 0.0364 0.0024 -0.0132 0.0014 0.0099 0.0014 -0.0040 0.0021 0.0202 0.0008 ( 41.30%) 0.6426* H 18 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0002 0.0000 -0.0122 0.0147 -0.0026 23. (1.99029) BD ( 1) C 16 - H 19 ( 58.48%) 0.7647* C 16 s( 23.01%)p 3.34( 76.78%)d 0.01( 0.21%) -0.0000 0.4796 -0.0082 0.0027 -0.0001 -0.0093 -0.0048 -0.0009 -0.0002 -0.1707 -0.0207 -0.0024 -0.0002 0.8591 -0.0031 0.0026 0.0007 0.0015 -0.0009 -0.0018 -0.0001 -0.0210 0.0011 -0.0068 0.0037 0.0396 0.0034 ( 41.52%) 0.6443* H 19 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0001 -0.0003 0.0028 -0.0196 24. (1.99945) CR ( 1) C 1 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 -0.0002 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 25. (1.99936) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0001 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 26. (1.99934) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 -0.0000 -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 27. (1.99922) CR ( 1) C 4 s(100.00%) 1.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0001 -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 28. (1.99973) CR ( 1) O 5 s(100.00%) 1.0000 0.0002 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. (1.99951) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 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 30. (1.99937) CR ( 1) C 7 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 0.0001 -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 31. (1.99974) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0001 -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 32. (1.99945) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 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 33. (1.97241) LP ( 1) O 5 s( 38.24%)p 1.61( 61.63%)d 0.00( 0.13%) -0.0002 0.6182 0.0140 0.0064 0.0001 0.0467 -0.0004 0.0001 -0.0009 -0.7547 -0.0020 -0.0047 -0.0038 0.2109 0.0008 0.0014 0.0010 0.0092 -0.0005 -0.0025 0.0002 0.0157 -0.0007 0.0283 -0.0030 0.0139 0.0003 34. (1.85465) LP ( 2) O 5 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0002 0.0005 -0.0003 -0.0000 0.0347 0.0003 0.0002 -0.0002 0.2708 0.0031 0.0035 -0.0001 0.9609 0.0098 0.0134 -0.0003 -0.0036 0.0002 -0.0182 0.0009 0.0334 -0.0009 -0.0107 0.0003 -0.0165 0.0004 35. (1.97950) LP ( 1) O 11 s( 58.10%)p 0.72( 41.76%)d 0.00( 0.14%) -0.0005 0.7622 0.0053 0.0023 0.0001 -0.0520 -0.0015 -0.0019 -0.0002 0.6199 -0.0089 0.0032 0.0035 -0.1747 0.0026 -0.0009 -0.0010 0.0059 -0.0001 -0.0018 0.0000 0.0160 0.0004 0.0297 0.0010 0.0131 0.0002 36. (1.89061) LP ( 2) O 11 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0001 0.0033 -0.0007 -0.0012 -0.0000 0.9946 0.0056 -0.0034 0.0013 0.0639 0.0016 0.0010 0.0002 -0.0554 -0.0008 -0.0004 -0.0000 -0.0570 0.0024 0.0158 -0.0007 0.0039 -0.0000 0.0090 -0.0003 -0.0026 0.0003 37. (0.00304) RY*( 1) C 1 s( 1.21%)p78.06( 94.79%)d 3.29( 4.00%) 0.0000 -0.0002 0.1100 -0.0068 0.0000 0.0178 -0.5443 0.0260 0.0087 0.0140 -0.7608 -0.0034 -0.0060 0.0068 -0.2655 0.0282 -0.0060 -0.0361 -0.0128 0.0473 -0.0527 0.0707 0.0229 -0.1285 -0.1070 -0.0059 -0.0033 38. (0.00236) RY*( 2) C 1 s( 11.66%)p 6.59( 76.86%)d 0.99( 11.49%) 0.0000 0.0083 0.3381 -0.0454 -0.0108 0.0031 0.5073 0.1237 0.0028 -0.0132 -0.0611 -0.1579 -0.0153 0.0229 -0.6548 0.1936 -0.0048 0.0601 -0.0340 0.0609 -0.1782 0.0047 0.1506 -0.0028 0.0643 -0.2175 0.0215 39. (0.00058) RY*( 3) C 1 s( 62.38%)p 0.36( 22.54%)d 0.24( 15.08%) 0.0000 0.0065 0.1489 0.7756 0.0001 0.0021 0.1328 -0.3001 0.1553 -0.0039 -0.0693 0.1757 -0.1779 -0.0048 -0.1239 -0.0732 0.0746 -0.1916 0.1378 -0.1650 0.1831 0.0441 -0.1146 0.0986 -0.0837 0.0478 0.0158 40. (0.00026) RY*( 4) C 1 s( 0.15%)p99.99( 62.34%)d99.99( 37.51%) -0.0000 -0.0029 0.0356 -0.0046 -0.0140 -0.0019 -0.1505 0.3728 0.1090 0.0061 0.1946 0.5918 -0.1605 -0.0041 -0.1557 0.0941 0.0538 -0.1157 0.0677 -0.0656 0.1182 -0.0983 0.0813 -0.4475 0.3486 0.0049 0.0287 41. (0.00021) RY*( 5) C 1 s( 2.41%)p29.75( 71.74%)d10.72( 25.85%) -0.0000 -0.0095 -0.1083 0.1085 -0.0232 -0.0163 -0.4533 -0.1703 0.2870 0.0137 0.4362 -0.1504 -0.2038 -0.0037 -0.3414 -0.0793 0.1512 0.1682 -0.0541 0.3389 -0.2369 -0.1809 0.0947 0.0846 -0.0843 -0.0059 0.0199 42. (0.00018) RY*( 6) C 1 s( 3.02%)p18.73( 56.61%)d13.35( 40.37%) 0.0000 0.0026 0.1476 0.0870 -0.0292 0.0208 0.2420 0.1753 0.1094 -0.0142 -0.2409 -0.0078 -0.1434 0.0039 0.3012 -0.5098 0.1868 -0.0425 -0.1131 0.4788 -0.1079 -0.2791 -0.0096 -0.1341 0.0677 -0.1480 0.1605 43. (0.00007) RY*( 7) C 1 s( 10.74%)p 3.35( 36.02%)d 4.95( 53.23%) 44. (0.00005) RY*( 8) C 1 s( 2.42%)p14.16( 34.26%)d26.18( 63.33%) 45. (0.00003) RY*( 9) C 1 s( 1.98%)p24.04( 47.52%)d25.55( 50.51%) 46. (0.00001) RY*(10) C 1 s( 21.00%)p 3.21( 67.49%)d 0.55( 11.51%) 47. (0.00000) RY*(11) C 1 s( 1.22%)p63.49( 77.43%)d17.51( 21.36%) 48. (0.00000) RY*(12) C 1 s( 0.11%)p99.99( 90.58%)d87.03( 9.31%) 49. (0.00000) RY*(13) C 1 s( 97.53%)p 0.02( 1.49%)d 0.01( 0.98%) 50. (0.00000) RY*(14) C 1 s( 0.23%)p14.78( 3.38%)d99.99( 96.39%) 51. (0.00001) RY*(15) C 1 s( 3.35%)p 6.96( 23.35%)d21.85( 73.30%) 52. (0.00000) RY*(16) C 1 s( 1.36%)p 3.61( 4.92%)d68.75( 93.72%) 53. (0.00001) RY*(17) C 1 s( 77.48%)p 0.24( 18.82%)d 0.05( 3.70%) 54. (0.00000) RY*(18) C 1 s( 0.39%)p14.77( 5.75%)d99.99( 93.86%) 55. (0.00000) RY*(19) C 1 s( 0.06%)p99.99( 94.70%)d81.21( 5.23%) 56. (0.00000) RY*(20) C 1 s( 0.09%)p38.05( 3.47%)d99.99( 96.43%) 57. (0.00001) RY*(21) C 1 s( 0.65%)p 7.60( 4.98%)d99.99( 94.37%) 58. (0.00000) RY*(22) C 1 s( 0.59%)p 2.98( 1.76%)d99.99( 97.64%) 59. (0.00467) RY*( 1) C 2 s( 10.45%)p 7.89( 82.51%)d 0.67( 7.04%) -0.0000 0.0063 0.3105 -0.0895 0.0050 0.0126 -0.3647 -0.0328 -0.0103 -0.0086 0.4321 -0.0058 0.0100 0.0433 -0.6995 0.1040 -0.0429 0.0409 0.0347 0.0366 -0.0158 -0.0782 -0.0517 0.0038 -0.0504 0.2196 0.0798 60. (0.00227) RY*( 2) C 2 s( 3.67%)p23.97( 88.08%)d 2.25( 8.25%) -0.0000 0.0147 0.1529 0.1146 0.0022 -0.0014 0.5681 -0.0122 -0.0435 -0.0106 -0.5258 0.0189 0.1153 0.0226 -0.5068 0.0663 -0.0634 -0.0854 -0.1522 0.0520 0.0064 -0.1210 -0.0268 -0.0100 0.1132 0.1116 0.0924 61. (0.00138) RY*( 3) C 2 s( 1.41%)p63.06( 88.81%)d 6.95( 9.78%) -0.0000 0.0075 0.1154 0.0268 -0.0005 -0.0006 0.6455 -0.1183 -0.0908 0.0094 0.6368 0.0625 -0.1384 0.0067 0.1232 0.0376 -0.0618 -0.1182 -0.1215 0.1184 -0.0526 0.0355 0.1131 -0.0231 -0.1849 0.0076 0.0589 62. (0.00097) RY*( 4) C 2 s( 0.80%)p55.38( 44.50%)d68.08( 54.70%) -0.0000 -0.0003 0.0633 0.0633 0.0042 -0.0229 -0.0885 -0.5100 0.0188 -0.0225 -0.1711 -0.3369 0.1111 -0.0007 0.0141 -0.1392 0.0308 -0.1397 -0.0308 0.2843 -0.2697 0.3020 -0.1879 -0.0841 -0.4655 0.1127 -0.1001 63. (0.00077) RY*( 5) C 2 s( 35.05%)p 0.66( 22.96%)d 1.20( 42.00%) 0.0000 0.0010 0.2722 0.5255 -0.0157 0.0137 0.0836 0.2643 -0.0785 -0.0159 0.0568 -0.3354 0.0944 0.0033 0.0700 -0.0305 -0.1250 0.1995 0.2573 -0.1757 0.4033 0.2066 -0.1350 -0.0160 -0.1095 0.1465 -0.1607 64. (0.00060) RY*( 6) C 2 s( 49.42%)p 0.63( 31.20%)d 0.39( 19.39%) -0.0000 -0.0046 0.3225 0.6246 0.0032 -0.0052 -0.2123 -0.1005 0.0461 0.0098 -0.0575 0.4218 -0.0421 0.0112 0.1560 0.0842 -0.2000 -0.0178 -0.0863 0.0818 -0.3346 -0.1703 0.0878 0.1102 -0.0015 -0.1144 0.0747 65. (0.00038) RY*( 7) C 2 s( 8.70%)p 2.42( 21.04%)d 8.08( 70.27%) -0.0000 0.0010 -0.1706 0.2405 0.0024 -0.0047 -0.0449 -0.1537 0.0890 -0.0135 0.1263 -0.3673 0.1441 -0.0052 -0.0122 -0.0656 -0.0230 0.1660 -0.1642 0.0406 -0.1571 0.1161 0.4316 -0.3473 0.4895 0.1312 0.2113 66. (0.00035) RY*( 8) C 2 s( 8.40%)p 5.23( 43.93%)d 5.68( 47.67%) 0.0000 -0.0009 0.2318 -0.1713 -0.0299 0.0143 0.0052 0.5486 -0.2021 -0.0024 -0.0293 -0.2550 0.1378 -0.0003 0.0833 0.0404 0.0623 0.2297 -0.3372 -0.0338 -0.5223 0.0485 0.0299 0.0937 -0.1496 -0.0418 -0.0131 67. (0.00016) RY*( 9) C 2 s( 61.99%)p 0.35( 21.88%)d 0.26( 16.13%) -0.0000 -0.0029 0.6660 -0.4154 -0.0612 -0.0024 -0.0487 -0.1446 0.0576 -0.0069 -0.1354 -0.0494 0.0315 0.0266 0.3339 -0.0722 -0.2303 -0.0755 -0.0055 0.0506 0.2043 -0.1024 0.1743 -0.1236 0.1695 0.1615 0.0185 68. (0.00016) RY*(10) C 2 s( 0.32%)p99.99( 82.07%)d54.71( 17.60%) 0.0000 -0.0060 0.0272 -0.0080 0.0488 0.0078 -0.0149 -0.1449 -0.5209 0.0007 0.0169 0.1959 0.1781 0.0064 -0.0993 -0.6665 0.0593 0.1964 0.0002 0.0408 0.0944 0.0721 0.2011 0.2652 0.0491 -0.0904 -0.0191 69. (0.00006) RY*(11) C 2 s( 2.51%)p 8.71( 21.84%)d30.16( 75.65%) 70. (0.00004) RY*(12) C 2 s( 0.33%)p74.44( 24.27%)d99.99( 75.41%) 71. (0.00001) RY*(13) C 2 s( 2.45%)p 8.52( 20.85%)d31.34( 76.70%) 72. (0.00001) RY*(14) C 2 s( 0.78%)p30.02( 23.37%)d97.46( 75.85%) 73. (0.00001) RY*(15) C 2 s( 3.69%)p 3.75( 13.84%)d22.38( 82.48%) 74. (0.00000) RY*(16) C 2 s( 1.33%)p57.05( 75.98%)d17.04( 22.69%) 75. (0.00000) RY*(17) C 2 s( 94.06%)p 0.02( 1.91%)d 0.04( 4.02%) 76. (0.00001) RY*(18) C 2 s( 0.44%)p99.99( 91.54%)d18.18( 8.02%) 77. (0.00000) RY*(19) C 2 s( 0.13%)p37.97( 5.07%)d99.99( 94.79%) 78. (0.00001) RY*(20) C 2 s( 9.07%)p 8.96( 81.34%)d 1.06( 9.59%) 79. (0.00001) RY*(21) C 2 s( 4.82%)p 1.61( 7.78%)d18.12( 87.40%) 80. (0.00001) RY*(22) C 2 s( 0.10%)p59.22( 6.07%)d99.99( 93.83%) 81. (0.00448) RY*( 1) C 3 s( 5.25%)p16.88( 88.62%)d 1.17( 6.13%) -0.0000 0.0065 0.2256 -0.0381 -0.0109 -0.0024 -0.3618 -0.1100 0.0037 0.0069 -0.4334 -0.0990 -0.0361 0.0322 -0.7192 0.1587 -0.0270 0.0512 -0.0035 -0.0686 0.1059 0.0920 0.0949 -0.0629 -0.0113 -0.1369 -0.0495 82. (0.00325) RY*( 2) C 3 s( 14.45%)p 5.44( 78.53%)d 0.49( 7.02%) 0.0000 -0.0056 0.3648 0.1065 -0.0018 -0.0070 -0.5499 -0.0328 -0.0038 -0.0215 0.6853 -0.0967 -0.0106 0.0016 0.0162 0.0433 0.0109 -0.0827 -0.0781 -0.0514 0.0555 -0.0950 0.0656 0.0334 0.1690 -0.0920 0.0013 83. (0.00297) RY*( 3) C 3 s( 9.49%)p 8.13( 77.19%)d 1.40( 13.32%) 0.0000 -0.0132 0.3067 0.0228 0.0129 0.0209 0.7016 -0.0231 -0.1346 -0.0127 0.3132 -0.0742 0.0063 0.0092 -0.3903 0.0649 -0.0092 -0.0459 0.0841 -0.0218 -0.0184 -0.0757 0.1169 -0.1974 0.2432 -0.0568 -0.0496 84. (0.00083) RY*( 4) C 3 s( 6.06%)p10.18( 61.70%)d 5.32( 32.24%) -0.0000 0.0039 -0.1571 0.1894 -0.0032 0.0171 -0.0617 0.5757 0.0166 0.0168 0.1838 0.2991 -0.1282 0.0002 -0.3593 -0.1104 0.0019 -0.0661 -0.0995 0.3023 -0.4013 0.1538 0.0289 0.0527 -0.1682 0.0126 0.0032 85. (0.00069) RY*( 5) C 3 s( 73.19%)p 0.18( 13.45%)d 0.18( 13.36%) 0.0000 0.0007 0.3728 0.7700 -0.0066 0.0054 0.0662 -0.0166 -0.1614 -0.0114 -0.2202 0.0390 -0.1112 -0.0071 0.0993 -0.0875 0.1538 -0.0842 0.1318 -0.0303 0.0924 -0.0764 -0.1460 0.1835 -0.1680 0.0854 0.0579 86. (0.00053) RY*( 6) C 3 s( 28.19%)p 1.86( 52.30%)d 0.69( 19.51%) 0.0000 0.0057 0.4157 -0.3303 -0.0006 0.0165 -0.0349 0.6216 -0.0755 -0.0162 -0.1999 0.1483 0.1916 0.0011 0.1606 -0.0680 0.0120 -0.2221 0.1234 -0.0671 0.2931 0.0079 -0.1090 -0.0822 0.1340 0.0298 0.0510 87. (0.00035) RY*( 7) C 3 s( 3.54%)p23.92( 84.65%)d 3.34( 11.81%) 0.0000 0.0019 0.1809 0.0507 0.0094 -0.0007 0.0188 -0.0794 -0.0037 -0.0085 -0.0801 0.3866 0.1271 -0.0048 0.2055 0.7906 -0.0185 0.0617 -0.1051 0.1609 -0.2178 0.1139 -0.0098 -0.0331 0.0863 -0.0827 0.0387 88. (0.00029) RY*( 8) C 3 s( 6.72%)p 7.20( 48.39%)d 6.68( 44.90%) 0.0000 -0.0096 0.2305 -0.1037 0.0566 0.0012 0.0343 0.0585 -0.2565 -0.0228 -0.1170 -0.4743 0.3435 0.0128 0.1129 -0.0705 -0.1962 0.0671 -0.0836 0.2491 -0.3843 -0.0730 0.1446 0.3173 -0.1758 -0.2538 0.0741 89. (0.00021) RY*( 9) C 3 s( 11.25%)p 3.76( 42.33%)d 4.13( 46.42%) -0.0000 0.0098 0.3333 -0.0349 -0.0121 -0.0155 -0.0563 -0.1896 0.0705 0.0010 -0.1707 0.3204 -0.0888 0.0070 0.1112 -0.4701 -0.0768 0.4002 -0.2177 0.2153 -0.2156 -0.0616 0.0827 -0.2219 0.3139 0.0672 -0.0302 90. (0.00009) RY*(10) C 3 s( 5.10%)p10.64( 54.29%)d 7.96( 40.60%) 91. (0.00007) RY*(11) C 3 s( 19.05%)p 1.97( 37.48%)d 2.28( 43.47%) 92. (0.00004) RY*(12) C 3 s( 3.87%)p 2.57( 9.96%)d22.28( 86.17%) 93. (0.00003) RY*(13) C 3 s( 0.62%)p22.43( 13.94%)d99.99( 85.44%) 94. (0.00001) RY*(14) C 3 s( 1.67%)p20.75( 34.62%)d38.18( 63.71%) 95. (0.00001) RY*(15) C 3 s( 0.84%)p17.08( 14.41%)d99.99( 84.75%) 96. (0.00000) RY*(16) C 3 s( 1.20%)p67.44( 81.02%)d14.80( 17.78%) 97. (0.00001) RY*(17) C 3 s( 7.84%)p10.60( 83.14%)d 1.15( 9.02%) 98. (0.00001) RY*(18) C 3 s( 0.49%)p14.91( 7.33%)d99.99( 92.18%) 99. (0.00000) RY*(19) C 3 s( 96.30%)p 0.03( 2.97%)d 0.01( 0.73%) 100. (0.00001) RY*(20) C 3 s( 1.77%)p 1.88( 3.33%)d53.60( 94.90%) 101. (0.00001) RY*(21) C 3 s( 2.78%)p 3.03( 8.44%)d31.88( 88.77%) 102. (0.00000) RY*(22) C 3 s( 0.25%)p11.09( 2.78%)d99.99( 96.97%) 103. (0.00444) RY*( 1) C 4 s( 13.02%)p 6.49( 84.48%)d 0.19( 2.50%) 0.0000 -0.0099 0.3597 -0.0273 0.0019 -0.0035 0.8868 -0.0091 -0.0342 0.0225 -0.2343 -0.0325 -0.0212 -0.0038 -0.0124 -0.0078 0.0014 -0.0041 -0.0454 -0.0029 0.0141 -0.0541 0.0370 0.0327 0.1013 -0.0814 0.0210 104. (0.00255) RY*( 2) C 4 s( 12.75%)p 5.07( 64.58%)d 1.78( 22.68%) 0.0000 0.0099 0.3563 -0.0185 -0.0096 -0.0078 -0.3606 0.1178 -0.0112 0.0146 -0.5523 -0.1253 0.0280 -0.0134 0.4117 0.0977 0.0278 0.0326 0.0362 0.0079 -0.0426 -0.0938 0.1882 0.0107 0.2650 -0.3201 0.0744 105. (0.00199) RY*( 3) C 4 s( 6.27%)p 9.12( 57.17%)d 5.83( 36.56%) 0.0000 -0.0099 0.2165 -0.1207 0.0338 0.0052 -0.0296 0.0833 -0.0586 0.0531 0.6125 -0.3650 -0.1578 -0.0180 -0.1177 0.0797 0.0617 -0.0960 0.0516 0.0183 -0.0370 -0.1740 0.1792 0.1952 0.0935 -0.4409 0.2200 106. (0.00173) RY*( 4) C 4 s( 1.03%)p75.11( 77.10%)d21.31( 21.87%) -0.0000 0.0031 0.0424 0.0916 0.0085 0.0034 -0.1624 -0.1546 0.0180 0.0139 -0.3530 -0.2238 -0.0500 0.0269 -0.6871 -0.2164 -0.1528 -0.0352 0.0570 -0.1471 0.1011 -0.3292 -0.1241 0.1385 0.1303 0.0505 0.1410 107. (0.00098) RY*( 5) C 4 s( 38.58%)p 0.99( 38.07%)d 0.61( 23.35%) 0.0000 -0.0015 0.4855 0.3866 0.0246 0.0280 -0.1269 -0.4965 -0.1451 0.0224 0.1000 0.0870 -0.0210 -0.0050 0.0079 0.2786 -0.0080 0.1879 -0.0230 -0.1191 0.1363 0.1589 -0.0747 0.2313 -0.2657 0.0407 -0.0913 108. (0.00055) RY*( 6) C 4 s( 20.05%)p 1.64( 32.83%)d 2.35( 47.12%) 0.0000 -0.0084 0.4106 0.1782 0.0046 -0.0182 -0.0840 0.1682 -0.0534 0.0047 0.1418 -0.0718 0.0508 -0.0031 0.1756 -0.4791 0.0399 -0.3697 -0.1007 -0.1832 -0.3590 -0.0559 -0.2634 -0.1109 -0.0895 0.2614 0.0291 109. (0.00047) RY*( 7) C 4 s( 11.52%)p 1.95( 22.46%)d 5.73( 66.02%) -0.0000 -0.0098 0.2036 0.2713 -0.0076 -0.0385 -0.0542 0.2568 -0.0241 -0.0055 -0.0169 0.0597 0.0444 0.0023 -0.2664 0.2750 -0.0346 -0.4831 0.0793 0.4485 0.2792 0.1025 0.0908 -0.3416 -0.0295 0.0212 -0.0686 110. (0.00032) RY*( 8) C 4 s( 35.81%)p 0.96( 34.55%)d 0.83( 29.64%) -0.0000 -0.0001 -0.4008 0.4443 -0.0104 -0.0110 0.1308 -0.3661 -0.0948 -0.0136 0.0060 -0.2072 0.2478 0.0097 0.2040 0.1843 -0.0708 -0.3520 -0.0500 -0.1928 -0.1455 -0.1713 0.1195 -0.1324 0.1572 -0.0969 0.1280 111. (0.00016) RY*( 9) C 4 s( 0.31%)p99.99( 77.98%)d70.67( 21.71%) -0.0000 -0.0035 0.0375 -0.0369 0.0172 -0.0009 0.0265 0.1330 0.5962 -0.0132 -0.0482 -0.4390 -0.2175 0.0121 0.0462 0.3996 0.0394 -0.0271 -0.0330 -0.3282 0.0267 0.0406 -0.0808 -0.1231 -0.1595 0.2358 -0.0500 112. (0.00013) RY*(10) C 4 s( 2.07%)p20.37( 42.11%)d27.00( 55.83%) 0.0000 -0.0003 -0.0633 0.1274 -0.0207 0.0025 0.0441 0.0833 0.0437 0.0008 -0.1022 -0.4822 0.3704 -0.0024 0.0254 -0.1391 -0.1008 0.2122 0.0028 0.4416 -0.1639 -0.0305 0.1090 0.1911 -0.4817 -0.0066 -0.0997 113. (0.00009) RY*(11) C 4 s( 0.05%)p99.99( 46.44%)d99.99( 53.51%) 114. (0.00007) RY*(12) C 4 s( 2.84%)p 8.75( 24.83%)d25.49( 72.34%) 115. (0.00004) RY*(13) C 4 s( 35.29%)p 1.08( 38.07%)d 0.75( 26.64%) 116. (0.00002) RY*(14) C 4 s( 1.82%)p28.99( 52.85%)d24.85( 45.32%) 117. (0.00002) RY*(15) C 4 s( 6.20%)p 9.44( 58.52%)d 5.69( 35.28%) 118. (0.00000) RY*(16) C 4 s( 0.63%)p99.99( 88.85%)d16.75( 10.53%) 119. (0.00000) RY*(17) C 4 s( 6.53%)p 1.29( 8.45%)d13.01( 85.02%) 120. (0.00001) RY*(18) C 4 s( 0.26%)p87.59( 23.03%)d99.99( 76.70%) 121. (0.00001) RY*(19) C 4 s( 0.08%)p23.66( 1.88%)d99.99( 98.04%) 122. (0.00000) RY*(20) C 4 s( 96.35%)p 0.03( 2.95%)d 0.01( 0.69%) 123. (0.00001) RY*(21) C 4 s( 7.82%)p 1.97( 15.41%)d 9.81( 76.77%) 124. (0.00000) RY*(22) C 4 s( 0.57%)p15.02( 8.52%)d99.99( 90.91%) 125. (0.00455) RY*( 1) O 5 s( 36.70%)p 1.65( 60.40%)d 0.08( 2.90%) 0.0000 0.0086 0.6001 -0.0824 0.0017 0.0050 0.0866 0.0301 0.0069 0.0188 -0.7375 0.1140 -0.0508 -0.0055 0.1859 -0.0292 0.0158 0.0081 0.0029 0.0033 0.0045 0.0373 -0.0294 -0.0604 -0.1126 0.1015 0.0067 126. (0.00322) RY*( 2) O 5 s( 0.20%)p99.99( 97.95%)d 9.15( 1.85%) -0.0000 0.0003 0.0421 -0.0158 0.0002 -0.0011 0.0691 -0.0084 -0.0085 -0.0010 0.2818 -0.0284 0.0010 -0.0063 0.9400 -0.1008 0.0251 -0.0080 -0.0020 -0.0759 -0.0001 -0.0841 -0.0452 0.0113 0.0148 0.0503 0.0253 127. (0.00227) RY*( 3) O 5 s( 3.42%)p26.81( 91.58%)d 1.46( 5.00%) 0.0000 0.0052 0.1797 0.0426 0.0019 0.0067 0.9153 -0.0172 -0.1048 0.0016 0.2128 -0.0273 0.0168 -0.0004 -0.1423 0.0136 0.0012 0.1250 0.0314 -0.0227 -0.0138 -0.0459 0.0150 -0.1679 0.0447 0.0128 -0.0011 128. (0.00098) RY*( 4) O 5 s( 50.67%)p 0.72( 36.55%)d 0.25( 12.78%) 0.0000 -0.0090 0.6875 -0.1841 -0.0118 0.0130 -0.1987 0.2089 -0.0190 0.0122 0.4788 -0.1140 -0.1118 -0.0042 -0.1563 0.0359 0.0342 -0.0493 0.1001 0.0004 -0.0351 0.0178 -0.0063 0.3033 -0.0439 -0.1398 0.0175 129. (0.00025) RY*( 5) O 5 s( 4.42%)p 2.36( 10.43%)d19.25( 85.15%) -0.0000 0.0183 0.1951 -0.0748 0.0151 -0.0051 -0.2495 0.0177 -0.0932 -0.0164 0.1573 0.0343 0.0464 0.0062 -0.0383 0.0548 -0.0130 -0.1073 0.0225 0.1325 -0.0582 -0.2017 0.0724 -0.8192 0.2813 0.1448 -0.0369 130. (0.00022) RY*( 6) O 5 s( 38.19%)p 0.98( 37.48%)d 0.64( 24.33%) -0.0000 -0.0006 0.1587 0.5965 -0.0308 -0.0349 -0.1724 -0.0989 -0.4588 0.0075 -0.0505 -0.3139 0.1437 -0.0014 0.0134 0.0326 -0.0213 0.4162 -0.1172 -0.1439 0.0208 -0.0790 -0.0052 -0.0079 0.0331 -0.1655 -0.0198 131. (0.00014) RY*( 7) O 5 s( 0.59%)p10.51( 6.22%)d99.99( 93.18%) -0.0000 -0.0003 0.0018 0.0767 -0.0055 0.0151 0.0147 0.1320 -0.0069 -0.0070 -0.0383 -0.1389 -0.0107 -0.0107 -0.0524 -0.1415 -0.0222 -0.3704 0.1985 -0.6069 0.6064 0.0173 0.0330 -0.0898 0.0768 -0.0129 -0.0609 132. (0.00012) RY*( 8) O 5 s( 0.09%)p99.99( 72.44%)d99.99( 27.47%) -0.0000 0.0010 0.0234 0.0185 0.0032 -0.0147 -0.0282 -0.0994 -0.0089 0.0040 0.0567 0.3713 -0.0149 0.0007 0.0403 0.7428 -0.1369 0.1461 0.0878 -0.1011 0.2687 -0.2998 0.0977 0.1282 -0.0758 0.1918 -0.0695 133. (0.00008) RY*( 9) O 5 s( 6.34%)p 6.64( 42.10%)d 8.13( 51.56%) 134. (0.00005) RY*(10) O 5 s( 2.14%)p21.86( 46.86%)d23.79( 51.00%) 135. (0.00004) RY*(11) O 5 s( 1.45%)p55.07( 80.09%)d12.69( 18.45%) 136. (0.00003) RY*(12) O 5 s( 0.35%)p 8.71( 3.06%)d99.99( 96.58%) 137. (0.00001) RY*(13) O 5 s( 21.13%)p 2.44( 51.53%)d 1.29( 27.35%) 138. (0.00000) RY*(14) O 5 s( 1.52%)p 5.34( 8.14%)d59.27( 90.34%) 139. (0.00001) RY*(15) O 5 s( 2.39%)p29.02( 69.31%)d11.85( 28.31%) 140. (0.00000) RY*(16) O 5 s( 28.99%)p 2.30( 66.79%)d 0.15( 4.22%) 141. (0.00000) RY*(17) O 5 s( 0.08%)p99.99( 19.36%)d99.99( 80.56%) 142. (0.00000) RY*(18) O 5 s( 0.07%)p25.45( 1.68%)d99.99( 98.26%) 143. (0.00000) RY*(19) O 5 s( 0.45%)p99.99( 95.94%)d 8.08( 3.61%) 144. (0.00000) RY*(20) O 5 s( 0.95%)p 2.57( 2.44%)d99.99( 96.61%) 145. (0.00000) RY*(21) O 5 s( 99.64%)p 0.00( 0.10%)d 0.00( 0.27%) 146. (0.00000) RY*(22) O 5 s( 0.24%)p 2.08( 0.49%)d99.99( 99.27%) 147. (0.01889) RY*( 1) C 6 s( 8.56%)p10.61( 90.87%)d 0.07( 0.56%) 0.0000 0.0194 0.2919 0.0075 -0.0004 -0.0400 -0.2363 -0.0095 -0.0024 0.0708 0.8858 -0.0202 -0.0326 -0.0189 -0.2443 0.0059 0.0092 -0.0492 0.0057 0.0112 -0.0020 0.0111 0.0115 0.0440 0.0266 -0.0107 0.0070 148. (0.00533) RY*( 2) C 6 s( 9.22%)p 7.14( 65.78%)d 2.71( 25.00%) -0.0000 0.0108 0.2966 -0.0569 -0.0285 0.0283 0.7721 0.1239 -0.0683 -0.0082 0.1252 -0.1311 -0.0468 0.0012 -0.0664 0.0335 0.0153 0.4362 0.0280 -0.1139 -0.0048 -0.0444 0.0038 -0.1961 -0.0254 0.0651 0.0245 149. (0.00252) RY*( 3) C 6 s( 0.00%)p 1.00( 4.23%)d22.65( 95.77%) 0.0000 0.0000 -0.0005 0.0023 0.0027 -0.0012 -0.0048 -0.0082 -0.0047 -0.0119 -0.0228 -0.0388 0.0005 -0.0431 -0.0751 -0.1803 -0.0013 -0.0868 0.0052 -0.4497 0.0371 0.7253 -0.1636 -0.2330 0.0524 -0.3597 0.0858 150. (0.00229) RY*( 4) C 6 s( 3.28%)p 8.12( 26.68%)d21.33( 70.04%) 0.0000 -0.0009 0.1776 0.0172 -0.0315 -0.0335 0.4127 -0.2548 0.0554 -0.0083 -0.0002 -0.1521 0.0244 0.0029 -0.0170 0.0562 -0.0083 -0.7938 -0.0364 0.2241 0.0042 0.0167 -0.0459 -0.0972 -0.0045 -0.0004 -0.0830 151. (0.00120) RY*( 5) C 6 s( 5.27%)p 7.95( 41.90%)d10.03( 52.83%) 0.0000 0.0056 0.1982 -0.1132 -0.0233 -0.0044 0.2275 -0.1043 0.0059 0.0305 -0.0476 0.5487 -0.1690 -0.0059 -0.0217 -0.1469 0.0369 -0.0277 0.0665 -0.0342 -0.0135 0.1487 0.0320 0.6991 0.0287 -0.0844 0.0446 152. (0.00101) RY*( 6) C 6 s( 0.00%)p 1.00( 57.92%)d 0.73( 42.08%) 0.0000 0.0003 0.0055 -0.0039 -0.0015 -0.0022 0.0354 -0.0012 0.0126 -0.0135 0.1875 -0.0331 0.0649 -0.0512 0.6578 -0.1830 0.2613 0.1591 -0.0254 0.5312 -0.0850 0.2643 -0.0355 -0.0367 0.0088 -0.1790 0.0299 153. (0.00039) RY*( 7) C 6 s( 4.50%)p18.08( 81.34%)d 3.15( 14.16%) -0.0000 -0.0034 0.2042 0.0573 0.0017 0.0029 -0.0546 0.7426 -0.3455 0.0004 -0.0646 0.3343 -0.0600 0.0005 0.0224 -0.1368 0.0281 -0.2672 -0.0239 0.0809 0.0103 -0.0006 -0.0209 -0.2134 -0.0496 0.1194 -0.0173 154. (0.00037) RY*( 8) C 6 s( 69.48%)p 0.41( 28.72%)d 0.03( 1.81%) -0.0000 -0.0067 0.8201 -0.0663 -0.1332 0.0156 -0.3286 -0.1719 -0.0329 0.0128 -0.3233 -0.1475 0.0895 -0.0046 0.1024 0.0516 -0.0265 0.1046 0.0288 -0.0204 -0.0094 -0.0229 -0.0336 -0.0294 -0.0030 -0.0288 -0.0493 155. (0.00022) RY*( 9) C 6 s( 0.08%)p99.99( 77.24%)d99.99( 22.68%) 0.0000 -0.0003 -0.0024 0.0255 0.0114 -0.0006 -0.0055 0.0270 -0.0166 -0.0057 -0.0439 0.2659 0.0209 -0.0198 -0.1644 0.8183 0.0348 0.0849 -0.0628 0.2437 -0.2412 0.2526 -0.0792 -0.0835 0.0181 -0.1406 0.0312 156. (0.00010) RY*(10) C 6 s( 62.96%)p 0.28( 17.55%)d 0.31( 19.49%) -0.0000 -0.0054 0.0372 0.6940 -0.3828 -0.0001 0.0526 0.1100 0.3720 0.0058 0.0133 0.0898 0.1038 -0.0014 -0.0001 -0.0414 -0.0388 0.0718 -0.2013 -0.0370 0.0389 -0.0037 -0.1821 0.0838 -0.1063 -0.0334 -0.3062 157. (0.00003) RY*(11) C 6 s( 0.21%)p99.99( 59.31%)d99.99( 40.48%) 158. (0.00000) RY*(12) C 6 s( 0.11%)p99.99( 95.06%)d44.78( 4.83%) 159. (0.00001) RY*(13) C 6 s( 14.52%)p 5.68( 82.51%)d 0.20( 2.97%) 160. (0.00001) RY*(14) C 6 s( 0.05%)p81.92( 4.31%)d99.99( 95.64%) 161. (0.00001) RY*(15) C 6 s( 1.11%)p87.37( 96.65%)d 2.03( 2.24%) 162. (0.00000) RY*(16) C 6 s( 0.06%)p60.90( 3.93%)d99.99( 96.01%) 163. (0.00000) RY*(17) C 6 s( 0.12%)p99.99( 61.17%)d99.99( 38.71%) 164. (0.00000) RY*(18) C 6 s( 2.61%)p 0.39( 1.03%)d36.93( 96.37%) 165. (0.00000) RY*(19) C 6 s( 95.18%)p 0.01( 0.62%)d 0.04( 4.20%) 166. (0.00000) RY*(20) C 6 s( 0.81%)p 0.63( 0.51%)d99.99( 98.67%) 167. (0.00000) RY*(21) C 6 s( 3.48%)p 0.36( 1.23%)d27.40( 95.29%) 168. (0.00001) RY*(22) C 6 s( 18.35%)p 0.12( 2.25%)d 4.33( 79.40%) 169. (0.00257) RY*( 1) C 7 s( 0.75%)p99.99( 91.65%)d10.09( 7.59%) 0.0000 0.0018 0.0306 0.0806 0.0096 0.0046 -0.6312 -0.0124 0.0548 -0.0028 0.6898 0.0812 -0.0468 0.0005 -0.1721 -0.0236 0.0118 0.0386 -0.0564 -0.0016 0.0074 -0.0450 0.0196 -0.2079 0.1448 0.0422 -0.0533 170. (0.00086) RY*( 2) C 7 s( 25.34%)p 2.26( 57.21%)d 0.69( 17.45%) 0.0000 0.0067 0.4732 0.1717 -0.0012 -0.0194 -0.4557 0.0342 0.0195 -0.0018 -0.5718 0.0448 -0.0328 0.0011 0.1793 -0.0131 0.0079 0.0032 0.0425 0.0208 -0.0199 -0.0692 0.0235 -0.3753 0.1296 0.0896 -0.0286 171. (0.00041) RY*( 3) C 7 s( 0.00%)p 1.00( 4.63%)d20.58( 95.37%) -0.0000 -0.0000 0.0019 0.0002 0.0002 -0.0014 0.0037 0.0143 0.0030 -0.0107 0.0435 0.0164 -0.0171 -0.0376 0.1437 0.1372 -0.0515 0.1741 -0.1284 0.6785 -0.4712 -0.3886 0.1376 0.1499 -0.0616 0.1627 -0.0434 172. (0.00032) RY*( 4) C 7 s( 0.54%)p47.24( 25.41%)d99.99( 74.05%) -0.0000 0.0030 0.0698 0.0183 0.0128 0.0413 0.4334 -0.0257 0.1265 0.0358 0.1648 -0.0896 -0.0406 -0.0111 -0.0876 0.0448 -0.0014 -0.5258 0.0956 0.1883 -0.0345 -0.0758 0.0624 -0.5784 0.2402 0.1248 -0.0275 173. (0.00030) RY*( 5) C 7 s( 0.34%)p99.99( 80.69%)d55.92( 18.97%) 0.0000 0.0000 0.0351 0.0465 0.0013 0.0002 -0.0388 0.1043 -0.0039 0.0038 -0.1688 0.0725 -0.0501 0.0195 -0.6347 0.5685 -0.1785 0.0672 0.0170 0.1983 0.0870 0.2592 0.1733 -0.0124 -0.0648 -0.1515 -0.1161 174. (0.00028) RY*( 6) C 7 s( 19.63%)p 3.49( 68.42%)d 0.61( 11.94%) -0.0000 0.0012 0.2839 0.3401 0.0050 0.0064 0.0235 0.5853 -0.0094 -0.0030 0.1396 -0.5615 0.0158 -0.0015 0.0553 0.0482 0.0232 -0.1502 -0.0972 -0.0147 0.0177 0.0558 -0.0784 0.2657 0.0090 0.0155 -0.0819 175. (0.00014) RY*( 7) C 7 s( 19.35%)p 2.70( 52.23%)d 1.47( 28.42%) -0.0000 -0.0019 0.0912 0.4281 -0.0434 0.0021 0.1583 -0.1633 -0.5146 0.0196 0.0625 0.2922 -0.3158 -0.0057 -0.0252 -0.0668 0.1062 -0.0088 -0.0700 0.0336 0.0009 0.2359 -0.1162 0.0894 -0.0001 0.3866 -0.2269 176. (0.00000) RY*( 8) C 7 s( 86.52%)p 0.05( 4.74%)d 0.10( 8.73%) 177. (0.00000) RY*( 9) C 7 s( 4.38%)p21.08( 92.28%)d 0.76( 3.35%) 178. (0.00001) RY*(10) C 7 s( 1.36%)p71.62( 97.57%)d 0.78( 1.07%) 179. (0.00000) RY*(11) C 7 s( 0.19%)p99.99( 92.84%)d37.27( 6.98%) 180. (0.00000) RY*(12) C 7 s( 0.25%)p99.99( 98.65%)d 4.33( 1.10%) 181. (0.00001) RY*(13) C 7 s( 2.04%)p 8.07( 16.49%)d39.90( 81.47%) 182. (0.00000) RY*(14) C 7 s( 0.53%)p 1.98( 1.05%)d99.99( 98.43%) 183. (0.00001) RY*(15) C 7 s( 9.41%)p 8.14( 76.58%)d 1.49( 14.01%) 184. (0.00000) RY*(16) C 7 s( 0.08%)p63.38( 4.92%)d99.99( 95.00%) 185. (0.00001) RY*(17) C 7 s( 1.76%)p 7.20( 12.66%)d48.65( 85.58%) 186. (0.00000) RY*(18) C 7 s( 0.52%)p 6.42( 3.33%)d99.99( 96.15%) 187. (0.00000) RY*(19) C 7 s( 99.37%)p 0.01( 0.51%)d 0.00( 0.13%) 188. (0.00000) RY*(20) C 7 s( 1.00%)p 1.14( 1.14%)d98.00( 97.86%) 189. (0.00001) RY*(21) C 7 s( 20.20%)p 0.73( 14.73%)d 3.22( 65.07%) 190. (0.00000) RY*(22) C 7 s( 6.44%)p 0.50( 3.24%)d14.02( 90.31%) 191. (0.00088) RY*( 1) H 8 s( 96.37%)p 0.04( 3.63%) -0.0036 0.9817 -0.0045 0.0224 0.0525 -0.1818 192. (0.00010) RY*( 2) H 8 s( 54.59%)p 0.83( 45.41%) 193. (0.00010) RY*( 3) H 8 s( 2.52%)p38.72( 97.48%) 194. (0.00007) RY*( 4) H 8 s( 33.02%)p 2.03( 66.98%) 195. (0.00002) RY*( 5) H 8 s( 13.54%)p 6.38( 86.46%) 196. (0.00070) RY*( 1) H 9 s( 92.82%)p 0.08( 7.18%) -0.0039 0.9634 -0.0061 0.2665 0.0224 -0.0166 197. (0.00011) RY*( 2) H 9 s( 48.51%)p 1.06( 51.49%) 0.0089 0.0085 0.6964 -0.0841 0.6879 -0.1858 198. (0.00009) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 199. (0.00006) RY*( 4) H 9 s( 34.58%)p 1.89( 65.42%) 200. (0.00002) RY*( 5) H 9 s( 24.12%)p 3.15( 75.88%) 201. (0.00088) RY*( 1) H 10 s( 96.36%)p 0.04( 3.64%) -0.0036 0.9816 -0.0044 0.0338 0.1401 0.1249 202. (0.00010) RY*( 2) H 10 s( 54.66%)p 0.83( 45.34%) 203. (0.00010) RY*( 3) H 10 s( 1.85%)p53.00( 98.15%) 204. (0.00007) RY*( 4) H 10 s( 33.78%)p 1.96( 66.22%) 205. (0.00002) RY*( 5) H 10 s( 13.38%)p 6.47( 86.62%) 206. (0.00283) RY*( 1) O 11 s( 0.36%)p99.99( 89.29%)d29.18( 10.36%) 0.0000 0.0003 0.0560 -0.0201 -0.0026 -0.0226 0.8936 -0.0227 -0.0080 0.0039 0.2659 0.1022 0.0069 -0.0003 -0.1052 -0.0295 -0.0010 -0.2585 0.1667 0.0733 -0.0461 0.0228 -0.0028 0.0219 -0.0125 0.0120 0.0137 207. (0.00087) RY*( 2) O 11 s( 0.32%)p99.99( 93.27%)d19.77( 6.41%) 0.0000 0.0006 0.0554 0.0127 -0.0024 0.0003 0.0169 0.0360 -0.0054 -0.0069 0.3047 0.0423 -0.0025 -0.0187 0.9034 0.1412 -0.0035 0.0026 -0.0006 -0.0094 0.0011 -0.1471 0.1462 0.0623 -0.0453 0.0923 -0.0807 208. (0.00058) RY*( 3) O 11 s( 40.66%)p 1.12( 45.44%)d 0.34( 13.91%) 0.0000 0.0091 0.6338 -0.0677 -0.0117 0.0057 -0.1930 0.0346 0.0361 -0.0247 0.5876 -0.1127 -0.0113 0.0087 -0.2349 0.0260 -0.0005 0.0949 -0.0941 -0.0232 0.0261 0.1640 -0.0221 0.2836 -0.0160 0.1090 -0.0058 209. (0.00027) RY*( 4) O 11 s( 37.65%)p 0.92( 34.58%)d 0.74( 27.77%) 0.0000 -0.0068 -0.2694 0.5510 -0.0134 -0.0280 -0.2103 -0.1183 0.0045 0.0263 0.3780 -0.3527 0.0393 -0.0070 -0.0986 0.0866 -0.0066 -0.4600 0.0844 0.1258 -0.0219 -0.0564 -0.0445 -0.1749 -0.0655 -0.0272 -0.0436 210. (0.00017) RY*( 5) O 11 s( 0.08%)p99.99( 37.53%)d99.99( 62.40%) -0.0000 -0.0002 0.0268 0.0072 -0.0030 -0.0039 -0.0252 0.0934 -0.0333 0.0065 -0.0199 0.1829 -0.0577 0.0214 0.0251 0.5422 -0.1803 0.1056 -0.0156 0.6498 -0.1463 0.2946 -0.1646 -0.0783 0.0459 -0.1942 0.0951 211. (0.00015) RY*( 6) O 11 s( 10.56%)p 2.56( 27.09%)d 5.90( 62.35%) 0.0000 0.0042 0.2566 -0.1991 -0.0109 -0.0409 -0.2000 0.3219 -0.1216 -0.0178 -0.2884 0.0847 -0.0459 0.0039 0.0788 -0.1001 0.0415 -0.7179 0.2205 0.1154 -0.0438 0.0850 -0.0005 0.1562 -0.0289 0.1069 -0.0184 212. (0.00009) RY*( 7) O 11 s( 24.90%)p 0.60( 14.94%)d 2.42( 60.15%) 213. (0.00006) RY*( 8) O 11 s( 5.94%)p12.08( 71.78%)d 3.75( 22.28%) 214. (0.00004) RY*( 9) O 11 s( 13.81%)p 5.40( 74.61%)d 0.84( 11.59%) 215. (0.00002) RY*(10) O 11 s( 4.57%)p 4.30( 19.65%)d16.60( 75.78%) 216. (0.00000) RY*(11) O 11 s( 0.17%)p99.99( 59.11%)d99.99( 40.71%) 217. (0.00000) RY*(12) O 11 s( 0.14%)p99.99( 95.72%)d29.06( 4.14%) 218. (0.00000) RY*(13) O 11 s( 0.11%)p99.99( 98.29%)d15.03( 1.60%) 219. (0.00000) RY*(14) O 11 s( 0.27%)p 5.76( 1.55%)d99.99( 98.18%) 220. (0.00001) RY*(15) O 11 s( 4.34%)p21.61( 93.79%)d 0.43( 1.87%) 221. (0.00000) RY*(16) O 11 s( 0.04%)p18.22( 0.73%)d99.99( 99.23%) 222. (0.00000) RY*(17) O 11 s( 0.02%)p99.99( 9.56%)d99.99( 90.43%) 223. (0.00000) RY*(18) O 11 s( 0.11%)p31.63( 3.39%)d99.99( 96.50%) 224. (0.00000) RY*(19) O 11 s( 55.90%)p 0.53( 29.40%)d 0.26( 14.70%) 225. (0.00000) RY*(20) O 11 s( 0.23%)p 3.93( 0.90%)d99.99( 98.87%) 226. (0.00000) RY*(21) O 11 s( 99.74%)p 0.00( 0.18%)d 0.00( 0.09%) 227. (0.00000) RY*(22) O 11 s( 0.15%)p 5.87( 0.90%)d99.99( 98.94%) 228. (0.00082) RY*( 1) H 12 s( 94.45%)p 0.06( 5.55%) -0.0037 0.9718 0.0105 0.1953 -0.1115 -0.0705 229. (0.00021) RY*( 2) H 12 s( 71.93%)p 0.39( 28.07%) -0.0002 -0.0624 0.8458 0.2548 -0.2610 0.3843 230. (0.00007) RY*( 3) H 12 s( 7.67%)p12.04( 92.33%) 231. (0.00005) RY*( 4) H 12 s( 13.37%)p 6.48( 86.63%) 232. (0.00005) RY*( 5) H 12 s( 12.63%)p 6.92( 87.37%) 233. (0.00120) RY*( 1) H 13 s( 97.72%)p 0.02( 2.28%) -0.0034 0.9885 0.0034 0.1270 -0.0395 0.0716 234. (0.00020) RY*( 2) H 13 s( 67.43%)p 0.48( 32.57%) -0.0002 -0.0386 0.8202 0.2533 -0.4654 -0.2121 235. (0.00009) RY*( 3) H 13 s( 5.84%)p16.13( 94.16%) 236. (0.00006) RY*( 4) H 13 s( 2.14%)p45.78( 97.86%) 237. (0.00004) RY*( 5) H 13 s( 26.93%)p 2.71( 73.07%) 238. (0.00119) RY*( 1) H 14 s( 99.12%)p 0.01( 0.88%) -0.0031 0.9956 0.0014 -0.0037 0.0925 0.0162 239. (0.00017) RY*( 2) H 14 s( 73.95%)p 0.35( 26.05%) 0.0014 -0.0121 0.8599 -0.2640 0.1770 -0.3993 240. (0.00012) RY*( 3) H 14 s( 3.32%)p29.14( 96.68%) -0.0028 -0.0044 0.1821 0.9578 0.1167 -0.1892 241. (0.00004) RY*( 4) H 14 s( 5.80%)p16.25( 94.20%) 242. (0.00004) RY*( 5) H 14 s( 17.86%)p 4.60( 82.14%) 243. (0.00138) RY*( 1) H 15 s( 99.09%)p 0.01( 0.91%) -0.0037 0.9954 0.0022 0.0046 0.0778 -0.0552 244. (0.00016) RY*( 2) H 15 s( 65.12%)p 0.54( 34.88%) 0.0012 -0.0288 0.8065 0.2345 0.4928 0.2258 245. (0.00012) RY*( 3) H 15 s( 4.21%)p22.74( 95.79%) 0.0047 0.0182 0.2044 -0.9449 -0.0008 0.2551 246. (0.00005) RY*( 4) H 15 s( 1.31%)p75.17( 98.69%) 247. (0.00004) RY*( 5) H 15 s( 30.31%)p 2.30( 69.69%) 248. (0.00288) RY*( 1) C 16 s( 14.14%)p 5.62( 79.43%)d 0.45( 6.43%) 0.0000 0.0060 0.3751 -0.0254 -0.0066 0.0151 -0.4636 0.0779 -0.0159 0.0002 0.6805 0.0516 0.0102 0.0208 -0.2691 0.1847 0.0000 -0.1368 -0.0231 -0.0059 -0.0391 0.0860 -0.0749 0.0215 -0.1106 -0.0945 -0.0943 249. (0.00259) RY*( 2) C 16 s( 4.84%)p18.83( 91.20%)d 0.82( 3.96%) 0.0000 0.0063 0.2198 0.0077 -0.0003 -0.0174 0.8486 0.0300 0.0024 0.0005 0.2787 0.0110 0.0072 0.0144 -0.3166 0.1108 0.0000 0.0802 0.0933 -0.0061 0.0343 0.0476 -0.0668 0.0698 -0.0236 -0.0833 -0.0645 250. (0.00062) RY*( 3) C 16 s( 47.37%)p 0.62( 29.32%)d 0.49( 23.30%) -0.0000 0.0064 0.2269 0.6498 -0.0012 0.0065 0.0029 0.0301 0.0354 0.0041 0.0884 -0.3143 0.1739 -0.0096 -0.0673 -0.3520 0.1602 -0.0291 -0.0535 0.0076 0.0173 -0.1134 0.1202 -0.3342 0.2521 0.0385 0.1579 251. (0.00026) RY*( 4) C 16 s( 10.87%)p 5.51( 59.88%)d 2.69( 29.24%) 0.0000 0.0031 -0.1116 0.3100 0.0118 -0.0093 -0.0031 -0.6571 -0.0198 0.0168 0.1900 0.1565 -0.0223 0.0055 0.1747 0.2715 0.0301 0.4488 -0.2666 0.0664 -0.1071 0.0490 -0.0171 0.0144 -0.0054 -0.0321 -0.0103 252. (0.00026) RY*( 5) C 16 s( 8.28%)p 6.90( 57.14%)d 4.18( 34.59%) -0.0000 -0.0087 -0.1408 0.2499 -0.0198 -0.0120 -0.1436 -0.0317 0.0672 -0.0078 -0.3196 -0.0317 0.2744 -0.0058 -0.5164 0.0841 0.3047 0.0595 0.0601 -0.1095 0.0764 0.3343 -0.2569 0.2563 -0.1301 0.1616 -0.1854 253. (0.00016) RY*( 6) C 16 s( 1.78%)p30.74( 54.87%)d24.28( 43.34%) 0.0000 0.0032 0.1223 0.0526 -0.0105 0.0052 0.1071 0.0660 -0.0360 0.0269 0.1946 0.2574 0.0716 0.0145 0.5061 -0.3076 0.2658 -0.0985 0.0940 0.0432 0.0190 0.5146 -0.1276 0.1372 -0.1402 0.2857 0.1070 254. (0.00007) RY*( 7) C 16 s( 17.41%)p 3.35( 58.35%)d 1.39( 24.24%) 255. (0.00007) RY*( 8) C 16 s( 0.15%)p99.99( 39.89%)d99.99( 59.96%) 256. (0.00006) RY*( 9) C 16 s( 5.84%)p 5.97( 34.91%)d10.14( 59.24%) 257. (0.00004) RY*(10) C 16 s( 3.19%)p10.23( 32.69%)d20.07( 64.12%) 258. (0.00000) RY*(11) C 16 s( 1.43%)p60.75( 86.82%)d 8.22( 11.75%) 259. (0.00001) RY*(12) C 16 s( 1.03%)p36.54( 37.48%)d59.96( 61.50%) 260. (0.00001) RY*(13) C 16 s( 67.94%)p 0.42( 28.22%)d 0.06( 3.83%) 261. (0.00000) RY*(14) C 16 s( 0.56%)p12.44( 7.02%)d99.99( 92.42%) 262. (0.00001) RY*(15) C 16 s( 12.24%)p 6.99( 85.53%)d 0.18( 2.22%) 263. (0.00000) RY*(16) C 16 s( 0.02%)p57.14( 1.05%)d99.99( 98.93%) 264. (0.00000) RY*(17) C 16 s( 0.82%)p99.99( 88.35%)d13.24( 10.83%) 265. (0.00000) RY*(18) C 16 s( 0.10%)p30.36( 3.13%)d99.99( 96.77%) 266. (0.00000) RY*(19) C 16 s( 98.76%)p 0.01( 0.94%)d 0.00( 0.31%) 267. (0.00000) RY*(20) C 16 s( 1.23%)p 4.15( 5.13%)d75.87( 93.64%) 268. (0.00000) RY*(21) C 16 s( 1.79%)p 7.51( 13.47%)d47.23( 84.73%) 269. (0.00001) RY*(22) C 16 s( 0.22%)p27.53( 5.98%)d99.99( 93.81%) 270. (0.00055) RY*( 1) H 17 s( 96.72%)p 0.03( 3.28%) -0.0041 0.9834 -0.0041 -0.1681 -0.0657 0.0148 271. (0.00011) RY*( 2) H 17 s( 54.69%)p 0.83( 45.31%) 0.0011 0.0063 0.7395 0.0587 -0.2428 -0.6251 272. (0.00008) RY*( 3) H 17 s( 1.51%)p65.30( 98.49%) 273. (0.00005) RY*( 4) H 17 s( 24.43%)p 3.09( 75.57%) 274. (0.00002) RY*( 5) H 17 s( 22.70%)p 3.41( 77.30%) 275. (0.00048) RY*( 1) H 18 s( 95.22%)p 0.05( 4.78%) -0.0041 0.9758 -0.0015 0.1916 -0.1054 0.0017 276. (0.00012) RY*( 2) H 18 s( 59.89%)p 0.67( 40.11%) -0.0018 -0.0085 0.7738 -0.1214 -0.3184 -0.5339 277. (0.00009) RY*( 3) H 18 s( 0.12%)p99.99( 99.88%) 278. (0.00005) RY*( 4) H 18 s( 37.12%)p 1.69( 62.88%) 279. (0.00003) RY*( 5) H 18 s( 7.69%)p12.00( 92.31%) 280. (0.00087) RY*( 1) H 19 s( 98.15%)p 0.02( 1.85%) -0.0038 0.9907 -0.0008 -0.0144 -0.0436 -0.1280 281. (0.00011) RY*( 2) H 19 s( 40.47%)p 1.47( 59.53%) 0.0024 -0.0325 0.6353 -0.1739 -0.7514 0.0207 282. (0.00008) RY*( 3) H 19 s( 4.99%)p19.03( 95.01%) 283. (0.00007) RY*( 4) H 19 s( 17.75%)p 4.63( 82.25%) 284. (0.00003) RY*( 5) H 19 s( 38.68%)p 1.59( 61.32%) 285. (0.00149) RY*( 1) H 20 s( 98.76%)p 0.01( 1.24%) -0.0051 0.9938 0.0003 0.0058 -0.0272 0.1078 286. (0.00010) RY*( 2) H 20 s( 1.69%)p58.18( 98.31%) -0.0014 -0.0072 0.1298 -0.9819 0.0450 0.1299 287. (0.00010) RY*( 3) H 20 s( 7.98%)p11.54( 92.02%) 288. (0.00006) RY*( 4) H 20 s( 85.11%)p 0.17( 14.89%) 289. (0.00004) RY*( 5) H 20 s( 6.51%)p14.36( 93.49%) 290. (0.00055) RY*( 1) H 21 s( 95.09%)p 0.05( 4.91%) -0.0046 0.9751 -0.0043 -0.2088 -0.0647 0.0362 291. (0.00011) RY*( 2) H 21 s( 58.93%)p 0.70( 41.07%) 0.0013 0.0015 0.7677 -0.2170 0.4427 -0.4095 292. (0.00009) RY*( 3) H 21 s( 0.06%)p99.99( 99.94%) 293. (0.00005) RY*( 4) H 21 s( 28.69%)p 2.49( 71.31%) 294. (0.00002) RY*( 5) H 21 s( 17.27%)p 4.79( 82.73%) 295. (0.00089) RY*( 1) H 22 s( 98.59%)p 0.01( 1.41%) -0.0036 0.9929 -0.0003 -0.0446 0.0551 -0.0951 296. (0.00012) RY*( 2) H 22 s( 42.96%)p 1.33( 57.04%) 0.0011 -0.0221 0.6550 -0.5583 0.4267 0.2768 297. (0.00007) RY*( 3) H 22 s( 17.74%)p 4.64( 82.26%) 298. (0.00007) RY*( 4) H 22 s( 5.35%)p17.69( 94.65%) 299. (0.00003) RY*( 5) H 22 s( 35.40%)p 1.82( 64.60%) 300. (0.00055) RY*( 1) H 23 s( 95.24%)p 0.05( 4.76%) -0.0044 0.9759 -0.0028 0.0247 0.1958 0.0930 301. (0.00012) RY*( 2) H 23 s( 57.69%)p 0.73( 42.31%) 0.0002 -0.0047 0.7595 -0.3788 0.2919 -0.4410 302. (0.00009) RY*( 3) H 23 s( 0.74%)p99.99( 99.26%) 303. (0.00005) RY*( 4) H 23 s( 35.13%)p 1.85( 64.87%) 304. (0.00002) RY*( 5) H 23 s( 11.25%)p 7.89( 88.75%) 305. (0.01071) BD*( 1) C 1 - C 2 ( 51.07%) 0.7146* C 1 s( 30.27%)p 2.30( 69.51%)d 0.01( 0.22%) 0.0003 0.5501 0.0129 -0.0017 0.0005 -0.6253 0.0031 0.0154 0.0021 0.5409 -0.0082 -0.0130 -0.0012 -0.1044 0.0107 0.0002 -0.0023 -0.0387 0.0017 0.0069 -0.0007 -0.0054 0.0002 0.0062 -0.0005 -0.0239 0.0021 ( 48.93%) -0.6995* C 2 s( 26.70%)p 2.74( 73.15%)d 0.01( 0.15%) 0.0001 0.5165 -0.0139 0.0027 0.0001 0.6451 -0.0086 -0.0043 -0.0019 -0.5537 0.0008 0.0050 0.0012 0.0906 0.0201 -0.0015 0.0012 -0.0301 -0.0036 0.0091 -0.0012 -0.0074 0.0002 0.0017 0.0017 -0.0207 0.0021 306. (0.00448) BD*( 1) C 1 - H 21 ( 41.31%) 0.6427* C 1 s( 23.30%)p 3.28( 76.50%)d 0.01( 0.20%) 0.0001 -0.4827 0.0023 -0.0008 0.0001 -0.7633 0.0030 -0.0067 -0.0003 -0.3444 -0.0181 -0.0017 -0.0002 0.2517 0.0035 0.0019 0.0006 -0.0285 -0.0017 0.0196 0.0009 0.0114 -0.0010 -0.0183 -0.0029 0.0186 -0.0011 ( 58.69%) -0.7661* H 21 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0004 -0.0000 0.0173 0.0067 -0.0051 307. (0.00758) BD*( 1) C 1 - H 22 ( 41.52%) 0.6444* C 1 s( 23.05%)p 3.33( 76.74%)d 0.01( 0.21%) 0.0000 -0.4800 0.0071 -0.0012 0.0002 -0.0792 0.0167 0.0011 0.0001 0.2326 -0.0120 -0.0007 0.0001 -0.8406 -0.0066 -0.0024 -0.0008 0.0037 -0.0024 0.0001 -0.0035 0.0156 0.0028 0.0008 0.0011 -0.0427 -0.0010 ( 58.48%) -0.7647* H 22 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0001 0.0027 -0.0058 0.0186 308. (0.00478) BD*( 1) C 1 - H 23 ( 41.33%) 0.6429* C 1 s( 23.33%)p 3.28( 76.46%)d 0.01( 0.20%) -0.0001 0.4831 -0.0026 0.0002 -0.0001 -0.1292 -0.0179 0.0004 0.0000 -0.7290 0.0017 -0.0057 -0.0004 -0.4649 -0.0066 -0.0030 -0.0008 0.0122 0.0006 0.0108 -0.0021 0.0351 0.0012 -0.0222 -0.0030 -0.0036 0.0007 ( 58.67%) -0.7659* H 23 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 0.0001 0.0017 0.0164 0.0098 309. (0.01531) BD*( 1) C 2 - C 3 ( 50.08%) 0.7077* C 2 s( 26.67%)p 2.74( 73.14%)d 0.01( 0.19%) 0.0002 0.5164 -0.0055 -0.0039 -0.0001 -0.7476 -0.0019 0.0097 0.0043 -0.3545 0.0102 0.0016 -0.0007 0.2155 0.0093 -0.0018 0.0019 0.0245 0.0016 -0.0208 0.0028 -0.0097 0.0003 0.0206 0.0006 -0.0187 0.0026 ( 49.92%) -0.7065* C 3 s( 29.02%)p 2.44( 70.79%)d 0.01( 0.19%) 0.0002 0.5386 0.0110 -0.0042 -0.0002 0.7253 -0.0070 -0.0107 -0.0028 0.3689 0.0077 -0.0078 0.0006 -0.2131 0.0071 0.0023 -0.0020 0.0292 0.0011 -0.0161 -0.0001 -0.0120 0.0022 0.0134 0.0021 -0.0212 0.0034 310. (0.01330) BD*( 1) C 2 - C 16 ( 49.20%) 0.7014* C 2 s( 26.59%)p 2.76( 73.25%)d 0.01( 0.17%) -0.0001 -0.5155 0.0119 -0.0022 0.0001 -0.1419 0.0083 0.0006 0.0004 -0.7186 0.0153 0.0062 0.0023 -0.4421 -0.0111 0.0041 -0.0009 -0.0076 -0.0016 -0.0062 -0.0005 -0.0346 0.0021 0.0192 0.0037 0.0024 -0.0011 ( 50.80%) -0.7128* C 16 s( 30.21%)p 2.30( 69.57%)d 0.01( 0.21%) -0.0003 -0.5495 -0.0130 0.0025 -0.0005 0.1546 0.0017 -0.0041 -0.0006 0.6885 -0.0031 -0.0188 -0.0027 0.4440 -0.0137 -0.0082 0.0014 -0.0122 0.0005 -0.0070 0.0002 -0.0357 0.0027 0.0250 -0.0006 0.0055 -0.0008 311. (0.02255) BD*( 1) C 2 - H 20 ( 41.79%) 0.6464* C 2 s( 20.13%)p 3.96( 79.64%)d 0.01( 0.22%) -0.0001 0.4476 0.0310 -0.0010 0.0001 -0.0456 -0.0068 0.0000 0.0004 0.2208 0.0044 0.0049 0.0024 -0.8631 -0.0186 -0.0153 -0.0067 -0.0010 -0.0002 0.0057 -0.0010 -0.0200 -0.0004 0.0006 -0.0019 0.0423 0.0018 ( 58.21%) -0.7630* H 20 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0026 -0.0001 0.0012 -0.0050 0.0217 312. (0.01025) BD*( 1) C 3 - C 4 ( 50.15%) 0.7081* C 3 s( 27.38%)p 2.64( 72.39%)d 0.01( 0.23%) 0.0002 0.5228 0.0232 -0.0015 0.0002 -0.6774 0.0220 0.0067 0.0023 0.4998 0.0081 -0.0081 0.0013 -0.1205 -0.0020 0.0029 -0.0005 -0.0367 -0.0016 0.0088 0.0010 -0.0104 0.0026 0.0082 0.0011 -0.0252 0.0032 ( 49.85%) -0.7061* C 4 s( 31.29%)p 2.19( 68.50%)d 0.01( 0.21%) 0.0001 0.5588 0.0250 -0.0039 0.0002 0.6566 0.0107 0.0152 -0.0058 -0.4868 0.0074 -0.0060 -0.0010 0.1285 -0.0027 0.0007 0.0009 -0.0391 0.0024 0.0102 -0.0004 -0.0075 0.0007 0.0069 -0.0010 -0.0193 0.0020 313. (0.01190) BD*( 1) C 3 - H 14 ( 41.08%) 0.6410* C 3 s( 21.86%)p 3.57( 77.96%)d 0.01( 0.18%) -0.0001 0.4673 -0.0142 0.0015 -0.0000 -0.1054 0.0017 -0.0024 0.0010 -0.7421 -0.0027 -0.0082 -0.0006 -0.4661 -0.0199 -0.0068 -0.0021 0.0069 0.0017 0.0051 0.0007 0.0368 0.0022 -0.0184 -0.0066 -0.0019 0.0001 ( 58.92%) -0.7676* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0001 0.0026 0.0182 0.0100 314. (0.01473) BD*( 1) C 3 - H 15 ( 41.35%) 0.6430* C 3 s( 21.80%)p 3.58( 78.01%)d 0.01( 0.19%) 0.0001 -0.4665 0.0172 -0.0050 -0.0000 -0.0278 -0.0067 -0.0016 -0.0008 0.2439 -0.0127 -0.0015 -0.0012 -0.8482 -0.0132 -0.0081 -0.0022 0.0008 -0.0003 -0.0033 0.0005 0.0146 0.0042 -0.0044 0.0050 -0.0403 -0.0042 ( 58.65%) -0.7658* H 15 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0021 -0.0001 0.0004 -0.0069 0.0202 315. (0.02066) BD*( 1) C 4 - O 5 ( 70.83%) 0.8416* C 4 s( 19.51%)p 4.11( 80.19%)d 0.02( 0.30%) 0.0000 0.4408 0.0288 0.0027 -0.0012 -0.7494 0.0072 -0.0127 0.0031 -0.4638 0.0274 0.0001 0.0005 0.1555 -0.0076 -0.0002 -0.0004 0.0359 0.0148 -0.0125 -0.0044 -0.0097 -0.0023 0.0216 0.0000 -0.0270 -0.0040 ( 29.17%) -0.5401* O 5 s( 30.00%)p 2.33( 69.76%)d 0.01( 0.24%) -0.0001 0.5474 -0.0171 -0.0039 0.0001 0.6882 -0.0143 -0.0166 0.0029 0.4478 0.0043 -0.0040 -0.0019 -0.1512 -0.0003 0.0018 0.0005 0.0384 0.0034 -0.0120 -0.0010 -0.0160 0.0002 -0.0081 0.0005 -0.0220 0.0003 316. (0.01716) BD*( 1) C 4 - H 12 ( 41.59%) 0.6449* C 4 s( 24.81%)p 3.02( 74.96%)d 0.01( 0.23%) 0.0000 -0.4978 0.0178 0.0001 -0.0000 0.0211 -0.0015 -0.0003 -0.0013 -0.6817 0.0025 0.0021 0.0000 -0.5331 -0.0125 0.0072 -0.0051 0.0036 0.0004 -0.0053 0.0032 -0.0407 -0.0006 0.0234 0.0023 -0.0083 0.0013 ( 58.41%) -0.7642* H 12 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0011 0.0001 0.0008 0.0184 0.0111 317. (0.01800) BD*( 1) C 4 - H 13 ( 41.77%) 0.6463* C 4 s( 24.55%)p 3.06( 75.21%)d 0.01( 0.24%) 0.0000 -0.4951 0.0189 -0.0026 -0.0004 0.0535 -0.0035 0.0036 -0.0022 -0.2780 0.0084 0.0005 0.0026 0.8195 0.0096 -0.0099 0.0042 0.0083 -0.0028 -0.0000 -0.0029 0.0196 0.0028 0.0036 0.0011 -0.0439 0.0007 ( 58.23%) -0.7631* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0016 0.0000 -0.0003 0.0094 -0.0197 318. (0.07891) BD*( 1) O 5 - C 6 ( 30.18%) 0.5494* O 5 s( 31.74%)p 2.14( 67.86%)d 0.01( 0.40%) 0.0000 -0.5633 0.0060 0.0046 0.0004 0.7193 -0.0119 -0.0141 -0.0034 -0.3921 -0.0039 -0.0002 0.0044 0.0846 0.0019 0.0006 -0.0011 0.0530 0.0028 -0.0126 -0.0007 0.0094 -0.0000 -0.0109 -0.0010 0.0283 0.0007 ( 69.82%) -0.8356* C 6 s( 27.51%)p 2.63( 72.28%)d 0.01( 0.21%) -0.0001 -0.5244 -0.0071 -0.0058 -0.0021 -0.7722 0.0196 0.0069 0.0039 0.3456 -0.0389 -0.0006 -0.0044 -0.0698 0.0102 -0.0001 0.0011 0.0346 0.0024 -0.0081 0.0002 0.0000 0.0044 -0.0218 -0.0040 0.0154 0.0108 319. (0.04066) BD*( 1) C 6 - C 7 ( 50.58%) 0.7112* C 6 s( 38.02%)p 1.63( 61.91%)d 0.00( 0.07%) -0.0002 0.6163 0.0177 -0.0010 0.0008 -0.6305 -0.0081 0.0087 0.0054 -0.4457 -0.0087 0.0092 0.0039 0.1503 0.0027 -0.0029 -0.0013 0.0240 0.0022 -0.0073 -0.0008 -0.0025 -0.0007 0.0036 0.0010 -0.0049 -0.0017 ( 49.42%) -0.7030* C 7 s( 27.24%)p 2.66( 72.38%)d 0.01( 0.38%) 0.0003 0.5217 0.0155 -0.0051 0.0001 0.6548 -0.0129 -0.0073 -0.0039 0.5151 -0.0107 -0.0056 -0.0028 -0.1708 0.0035 0.0018 0.0009 0.0512 -0.0034 -0.0168 0.0010 -0.0096 -0.0008 0.0164 -0.0026 -0.0231 -0.0003 320. (0.01808) BD*( 1) C 6 - O 11 ( 65.80%) 0.8112* C 6 s( 34.50%)p 1.89( 65.34%)d 0.00( 0.16%) 0.0001 0.5865 -0.0318 -0.0024 -0.0039 -0.0271 0.0157 -0.0012 -0.0026 0.7754 -0.0596 -0.0048 -0.0013 -0.2175 0.0166 0.0015 0.0005 -0.0012 -0.0014 0.0008 0.0000 -0.0156 -0.0053 -0.0339 -0.0043 -0.0099 -0.0075 ( 34.20%) -0.5848* O 11 s( 41.84%)p 1.37( 57.48%)d 0.02( 0.69%) 0.0000 0.6468 -0.0089 -0.0041 -0.0003 0.0560 -0.0001 -0.0012 -0.0002 -0.7268 0.0131 -0.0003 0.0047 0.2077 -0.0037 0.0002 -0.0013 -0.0116 -0.0004 0.0034 0.0001 -0.0369 -0.0026 -0.0659 -0.0040 -0.0312 -0.0026 321. (0.15458) BD*( 2) C 6 - O 11 ( 74.02%) 0.8604* C 6 s( 0.00%)p 1.00( 99.67%)d 0.00( 0.33%) 0.0000 -0.0013 0.0002 0.0002 0.0001 0.0356 0.0017 0.0004 0.0008 0.2712 0.0133 0.0032 0.0053 0.9587 0.0457 0.0118 0.0184 0.0014 -0.0002 -0.0023 0.0006 0.0480 -0.0094 -0.0149 0.0030 -0.0257 0.0052 ( 25.98%) -0.5097* O 11 s( 0.00%)p 1.00( 99.43%)d 0.01( 0.57%) 0.0000 -0.0016 -0.0000 0.0001 0.0000 0.0357 0.0002 -0.0001 -0.0000 0.2750 0.0017 0.0003 -0.0004 0.9578 0.0059 0.0012 -0.0015 -0.0010 0.0000 0.0061 0.0001 -0.0639 0.0003 0.0202 -0.0001 0.0341 -0.0001 322. (0.00370) BD*( 1) C 7 - H 8 ( 40.02%) 0.6326* C 7 s( 24.03%)p 3.15( 75.76%)d 0.01( 0.21%) -0.0001 0.4902 -0.0033 0.0016 -0.0002 0.0575 0.0123 -0.0031 -0.0000 -0.2967 0.0056 -0.0028 0.0006 0.8161 0.0064 0.0006 0.0021 0.0003 -0.0026 0.0171 -0.0030 -0.0210 -0.0029 -0.0025 -0.0008 0.0362 0.0038 ( 59.98%) -0.7745* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0002 -0.0020 0.0065 -0.0172 323. (0.00278) BD*( 1) C 7 - H 9 ( 40.02%) 0.6326* C 7 s( 24.70%)p 3.04( 75.12%)d 0.01( 0.19%) -0.0001 0.4969 -0.0060 0.0021 0.0004 -0.7507 0.0024 -0.0067 -0.0007 0.4232 0.0121 -0.0018 0.0007 -0.0912 -0.0035 0.0008 -0.0001 -0.0329 -0.0050 0.0073 0.0012 -0.0074 0.0005 0.0112 0.0027 -0.0230 -0.0010 ( 59.98%) -0.7744* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0001 0.0002 0.0155 -0.0106 0.0024 324. (0.00370) BD*( 1) C 7 - H 10 ( 40.02%) 0.6326* C 7 s( 24.03%)p 3.15( 75.76%)d 0.01( 0.21%) -0.0001 0.4902 -0.0033 0.0016 -0.0002 0.0057 0.0118 -0.0031 -0.0001 -0.6811 0.0012 -0.0027 -0.0006 -0.5418 -0.0092 0.0012 -0.0021 -0.0053 -0.0002 -0.0117 0.0042 0.0372 0.0039 -0.0213 -0.0027 0.0073 -0.0003 ( 59.98%) -0.7745* H 10 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0002 -0.0009 0.0146 0.0113 325. (0.00511) BD*( 1) C 16 - H 17 ( 41.20%) 0.6419* C 16 s( 23.26%)p 3.29( 76.54%)d 0.01( 0.20%) 0.0000 -0.4823 0.0022 -0.0009 0.0001 -0.7853 -0.0093 -0.0067 -0.0003 -0.3327 0.0120 -0.0051 -0.0006 0.1940 0.0109 0.0009 0.0004 -0.0227 -0.0021 0.0201 -0.0014 0.0043 0.0025 -0.0269 -0.0014 0.0186 0.0006 ( 58.80%) -0.7668* H 17 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0006 -0.0001 0.0171 0.0084 -0.0034 326. (0.00464) BD*( 1) C 16 - H 18 ( 41.30%) 0.6426* C 16 s( 23.48%)p 3.25( 76.32%)d 0.01( 0.20%) -0.0001 0.4846 -0.0016 -0.0007 -0.0003 -0.5971 -0.0124 -0.0004 0.0003 0.6187 -0.0082 0.0060 0.0008 -0.1535 -0.0102 -0.0001 -0.0006 -0.0364 -0.0024 0.0132 -0.0014 -0.0099 -0.0014 0.0040 -0.0021 -0.0202 -0.0008 ( 58.70%) -0.7662* H 18 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0002 -0.0000 0.0122 -0.0147 0.0026 327. (0.00752) BD*( 1) C 16 - H 19 ( 41.52%) 0.6443* C 16 s( 23.01%)p 3.34( 76.78%)d 0.01( 0.21%) 0.0000 -0.4796 0.0082 -0.0027 0.0001 0.0093 0.0048 0.0009 0.0002 0.1707 0.0207 0.0024 0.0002 -0.8591 0.0031 -0.0026 -0.0007 -0.0015 0.0009 0.0018 0.0001 0.0210 -0.0011 0.0068 -0.0037 -0.0396 -0.0034 ( 58.48%) -0.7647* H 19 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0001 0.0003 -0.0028 0.0196 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 22 15.9 288.0 15.0 285.5 1.1 -- -- -- 5. BD ( 1) C 2 - C 3 75.2 206.5 74.5 205.0 1.6 104.5 27.7 1.2 6. BD ( 1) C 2 - C 16 58.2 78.1 57.5 79.2 1.1 -- -- -- 8. BD ( 1) C 3 - C 4 98.6 143.4 98.4 142.2 1.2 -- -- -- 10. BD ( 1) C 3 - H 15 15.8 277.2 14.9 279.2 1.0 -- -- -- 11. BD ( 1) C 4 - O 5 79.4 214.1 80.4 210.1 4.1 -- -- -- 12. BD ( 1) C 4 - H 12 52.6 90.7 51.3 91.5 1.5 -- -- -- 13. BD ( 1) C 4 - H 13 160.5 96.8 161.8 100.9 1.8 -- -- -- 14. BD ( 1) O 5 - C 6 96.1 150.7 -- -- -- 85.8 337.9 7.4 15. BD ( 1) C 6 - C 7 78.4 218.0 79.0 215.2 2.8 -- -- -- 16. BD ( 1) C 6 - O 11 105.7 93.8 105.7 91.2 2.5 -- -- -- 17. BD ( 2) C 6 - O 11 105.7 93.8 164.1 262.5 89.9 163.9 262.6 89.9 22. BD ( 1) C 16 - H 18 100.2 133.7 100.7 134.6 1.1 -- -- -- 23. BD ( 1) C 16 - H 19 11.7 266.9 12.8 265.5 1.1 -- -- -- 33. LP ( 1) O 5 -- -- 74.4 273.4 -- -- -- -- 34. LP ( 2) O 5 -- -- 15.9 82.8 -- -- -- -- 35. LP ( 1) O 11 -- -- 105.7 95.1 -- -- -- -- 36. LP ( 2) O 11 -- -- 93.2 3.8 -- -- -- -- 321. BD*( 2) C 6 - O 11 105.7 93.8 164.1 262.5 89.9 163.9 262.6 89.9 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 / 82. RY*( 2) C 3 2.17 1.87 0.057 1. BD ( 1) C 1 - C 2 /248. RY*( 1) C 16 1.54 1.80 0.047 1. BD ( 1) C 1 - C 2 /309. BD*( 1) C 2 - C 3 1.05 1.45 0.035 1. BD ( 1) C 1 - C 2 /310. BD*( 1) C 2 - C 16 0.96 1.44 0.033 1. BD ( 1) C 1 - C 2 /312. BD*( 1) C 3 - C 4 2.72 1.46 0.056 1. BD ( 1) C 1 - C 2 /326. BD*( 1) C 16 - H 18 2.23 1.44 0.051 2. BD ( 1) C 1 - H 21 /309. BD*( 1) C 2 - C 3 3.46 1.32 0.060 3. BD ( 1) C 1 - H 22 / 60. RY*( 2) C 2 1.08 1.90 0.041 3. BD ( 1) C 1 - H 22 /311. BD*( 1) C 2 - H 20 3.76 1.30 0.063 4. BD ( 1) C 1 - H 23 /310. BD*( 1) C 2 - C 16 3.88 1.32 0.064 5. BD ( 1) C 2 - C 3 / 37. RY*( 1) C 1 0.97 1.73 0.037 5. BD ( 1) C 2 - C 3 / 38. RY*( 2) C 1 0.69 1.85 0.032 5. BD ( 1) C 2 - C 3 /104. RY*( 2) C 4 1.44 2.14 0.050 5. BD ( 1) C 2 - C 3 /249. RY*( 2) C 16 1.31 1.76 0.043 5. BD ( 1) C 2 - C 3 /305. BD*( 1) C 1 - C 2 0.80 1.44 0.030 5. BD ( 1) C 2 - C 3 /306. BD*( 1) C 1 - H 21 2.00 1.44 0.048 5. BD ( 1) C 2 - C 3 /310. BD*( 1) C 2 - C 16 0.88 1.44 0.032 5. BD ( 1) C 2 - C 3 /312. BD*( 1) C 3 - C 4 0.80 1.45 0.031 5. BD ( 1) C 2 - C 3 /315. BD*( 1) C 4 - O 5 2.51 1.31 0.051 5. BD ( 1) C 2 - C 3 /325. BD*( 1) C 16 - H 17 1.92 1.44 0.047 6. BD ( 1) C 2 - C 16 / 37. RY*( 1) C 1 1.45 1.73 0.045 6. BD ( 1) C 2 - C 16 / 81. RY*( 1) C 3 1.55 1.82 0.048 6. BD ( 1) C 2 - C 16 /305. BD*( 1) C 1 - C 2 0.95 1.44 0.033 6. BD ( 1) C 2 - C 16 /308. BD*( 1) C 1 - H 23 2.16 1.44 0.050 6. BD ( 1) C 2 - C 16 /309. BD*( 1) C 2 - C 3 0.90 1.45 0.032 6. BD ( 1) C 2 - C 16 /313. BD*( 1) C 3 - H 14 2.18 1.43 0.050 7. BD ( 1) C 2 - H 20 / 38. RY*( 2) C 1 0.77 1.70 0.033 7. BD ( 1) C 2 - H 20 / 81. RY*( 1) C 3 0.92 1.67 0.035 7. BD ( 1) C 2 - H 20 /248. RY*( 1) C 16 0.56 1.65 0.027 7. BD ( 1) C 2 - H 20 /307. BD*( 1) C 1 - H 22 3.81 1.28 0.063 7. BD ( 1) C 2 - H 20 /314. BD*( 1) C 3 - H 15 4.02 1.28 0.064 7. BD ( 1) C 2 - H 20 /327. BD*( 1) C 16 - H 19 3.80 1.28 0.063 8. BD ( 1) C 3 - C 4 / 59. RY*( 1) C 2 1.52 1.89 0.048 8. BD ( 1) C 3 - C 4 / 60. RY*( 2) C 2 0.69 2.06 0.034 8. BD ( 1) C 3 - C 4 /125. RY*( 1) O 5 1.18 1.80 0.041 8. BD ( 1) C 3 - C 4 /127. RY*( 3) O 5 0.70 2.47 0.037 8. BD ( 1) C 3 - C 4 /305. BD*( 1) C 1 - C 2 2.33 1.47 0.052 8. BD ( 1) C 3 - C 4 /309. BD*( 1) C 2 - C 3 0.93 1.48 0.033 8. BD ( 1) C 3 - C 4 /318. BD*( 1) O 5 - C 6 2.33 1.46 0.053 9. BD ( 1) C 3 - H 14 / 60. RY*( 2) C 2 0.55 1.89 0.029 9. BD ( 1) C 3 - H 14 /106. RY*( 4) C 4 0.62 1.91 0.031 9. BD ( 1) C 3 - H 14 /310. BD*( 1) C 2 - C 16 4.33 1.31 0.067 9. BD ( 1) C 3 - H 14 /315. BD*( 1) C 4 - O 5 1.45 1.18 0.037 9. BD ( 1) C 3 - H 14 /316. BD*( 1) C 4 - H 12 3.57 1.29 0.061 10. BD ( 1) C 3 - H 15 / 59. RY*( 1) C 2 0.62 1.72 0.029 10. BD ( 1) C 3 - H 15 /311. BD*( 1) C 2 - H 20 3.74 1.29 0.062 10. BD ( 1) C 3 - H 15 /315. BD*( 1) C 4 - O 5 0.72 1.18 0.026 10. BD ( 1) C 3 - H 15 /317. BD*( 1) C 4 - H 13 3.49 1.29 0.060 11. BD ( 1) C 4 - O 5 / 83. RY*( 3) C 3 0.80 2.24 0.038 11. BD ( 1) C 4 - O 5 /147. RY*( 1) C 6 2.23 2.37 0.065 11. BD ( 1) C 4 - O 5 /151. RY*( 5) C 6 0.53 3.17 0.037 11. BD ( 1) C 4 - O 5 /309. BD*( 1) C 2 - C 3 1.58 1.70 0.046 11. BD ( 1) C 4 - O 5 /319. BD*( 1) C 6 - C 7 3.00 1.68 0.064 12. BD ( 1) C 4 - H 12 / 81. RY*( 1) C 3 0.73 1.72 0.032 12. BD ( 1) C 4 - H 12 /126. RY*( 2) O 5 0.66 1.59 0.029 12. BD ( 1) C 4 - H 12 /313. BD*( 1) C 3 - H 14 3.21 1.33 0.058 12. BD ( 1) C 4 - H 12 /314. BD*( 1) C 3 - H 15 0.53 1.33 0.024 12. BD ( 1) C 4 - H 12 /315. BD*( 1) C 4 - O 5 0.98 1.21 0.031 13. BD ( 1) C 4 - H 13 / 83. RY*( 3) C 3 0.77 1.88 0.034 13. BD ( 1) C 4 - H 13 /126. RY*( 2) O 5 0.77 1.58 0.031 13. BD ( 1) C 4 - H 13 /314. BD*( 1) C 3 - H 15 3.59 1.32 0.062 13. BD ( 1) C 4 - H 13 /315. BD*( 1) C 4 - O 5 0.91 1.21 0.030 14. BD ( 1) O 5 - C 6 / 83. RY*( 3) C 3 0.98 2.36 0.043 14. BD ( 1) O 5 - C 6 /104. RY*( 2) C 4 1.08 2.52 0.047 14. BD ( 1) O 5 - C 6 /169. RY*( 1) C 7 1.04 2.24 0.043 14. BD ( 1) O 5 - C 6 /312. BD*( 1) C 3 - C 4 0.96 1.83 0.038 14. BD ( 1) O 5 - C 6 /323. BD*( 1) C 7 - H 9 0.86 1.80 0.035 15. BD ( 1) C 6 - C 7 /103. RY*( 1) C 4 0.87 2.17 0.039 15. BD ( 1) C 6 - C 7 /125. RY*( 1) O 5 1.09 1.84 0.040 15. BD ( 1) C 6 - C 7 /127. RY*( 3) O 5 1.65 2.52 0.058 15. BD ( 1) C 6 - C 7 /206. RY*( 1) O 11 2.02 2.22 0.060 15. BD ( 1) C 6 - C 7 /315. BD*( 1) C 4 - O 5 4.43 1.39 0.070 15. BD ( 1) C 6 - C 7 /320. BD*( 1) C 6 - O 11 1.34 1.79 0.044 16. BD ( 1) C 6 - O 11 /103. RY*( 1) C 4 1.04 2.69 0.047 16. BD ( 1) C 6 - O 11 /147. RY*( 1) C 6 1.74 2.71 0.062 16. BD ( 1) C 6 - O 11 /169. RY*( 1) C 7 0.51 2.46 0.032 16. BD ( 1) C 6 - O 11 /319. BD*( 1) C 6 - C 7 1.37 2.03 0.047 17. BD ( 2) C 6 - O 11 /126. RY*( 2) O 5 1.06 1.42 0.035 17. BD ( 2) C 6 - O 11 /322. BD*( 1) C 7 - H 8 1.55 1.15 0.038 17. BD ( 2) C 6 - O 11 /324. BD*( 1) C 7 - H 10 1.55 1.15 0.038 18. BD ( 1) C 7 - H 8 /152. RY*( 6) C 6 0.63 2.18 0.033 18. BD ( 1) C 7 - H 8 /320. BD*( 1) C 6 - O 11 2.89 1.62 0.061 18. BD ( 1) C 7 - H 8 /321. BD*( 2) C 6 - O 11 6.74 0.90 0.072 19. BD ( 1) C 7 - H 9 /318. BD*( 1) O 5 - C 6 5.27 1.33 0.076 20. BD ( 1) C 7 - H 10 /152. RY*( 6) C 6 0.56 2.18 0.031 20. BD ( 1) C 7 - H 10 /320. BD*( 1) C 6 - O 11 2.90 1.62 0.061 20. BD ( 1) C 7 - H 10 /321. BD*( 2) C 6 - O 11 6.73 0.90 0.072 21. BD ( 1) C 16 - H 17 / 60. RY*( 2) C 2 0.66 1.90 0.032 21. BD ( 1) C 16 - H 17 /309. BD*( 1) C 2 - C 3 3.84 1.32 0.064 22. BD ( 1) C 16 - H 18 / 61. RY*( 3) C 2 0.73 1.99 0.034 22. BD ( 1) C 16 - H 18 /305. BD*( 1) C 1 - C 2 3.68 1.32 0.062 22. BD ( 1) C 16 - H 18 /311. BD*( 1) C 2 - H 20 0.50 1.30 0.023 23. BD ( 1) C 16 - H 19 / 59. RY*( 1) C 2 0.71 1.73 0.031 23. BD ( 1) C 16 - H 19 / 61. RY*( 3) C 2 0.62 1.98 0.031 23. BD ( 1) C 16 - H 19 /311. BD*( 1) C 2 - H 20 3.78 1.30 0.063 24. CR ( 1) C 1 / 60. RY*( 2) C 2 0.91 12.29 0.094 25. CR ( 1) C 2 / 41. RY*( 5) C 1 0.53 12.66 0.073 25. CR ( 1) C 2 / 83. RY*( 3) C 3 0.58 12.27 0.075 26. CR ( 1) C 3 / 61. RY*( 3) C 2 0.88 12.38 0.093 27. CR ( 1) C 4 /315. BD*( 1) C 4 - O 5 1.95 11.66 0.135 27. CR ( 1) C 4 /318. BD*( 1) O 5 - C 6 0.78 11.78 0.087 28. CR ( 1) O 5 /103. RY*( 1) C 4 0.61 21.68 0.103 28. CR ( 1) O 5 /147. RY*( 1) C 6 1.39 21.70 0.156 28. CR ( 1) O 5 /148. RY*( 2) C 6 1.34 22.43 0.155 29. CR ( 1) C 6 /170. RY*( 2) C 7 0.70 12.53 0.083 29. CR ( 1) C 6 /315. BD*( 1) C 4 - O 5 1.15 11.78 0.104 29. CR ( 1) C 6 /318. BD*( 1) O 5 - C 6 0.50 11.89 0.070 30. CR ( 1) C 7 /148. RY*( 2) C 6 0.77 13.14 0.090 30. CR ( 1) C 7 /154. RY*( 8) C 6 0.86 12.87 0.094 30. CR ( 1) C 7 /320. BD*( 1) C 6 - O 11 0.68 12.01 0.081 31. CR ( 1) O 11 /147. RY*( 1) C 6 7.06 21.59 0.350 31. CR ( 1) O 11 /319. BD*( 1) C 6 - C 7 0.83 20.90 0.119 32. CR ( 1) C 16 / 61. RY*( 3) C 2 0.94 12.37 0.096 33. LP ( 1) O 5 /103. RY*( 1) C 4 1.65 2.11 0.053 33. LP ( 1) O 5 /105. RY*( 3) C 4 1.11 2.05 0.043 33. LP ( 1) O 5 /147. RY*( 1) C 6 3.21 2.13 0.074 33. LP ( 1) O 5 /148. RY*( 2) C 6 1.63 2.85 0.061 33. LP ( 1) O 5 /150. RY*( 4) C 6 0.87 3.90 0.052 33. LP ( 1) O 5 /309. BD*( 1) C 2 - C 3 0.53 1.46 0.025 33. LP ( 1) O 5 /312. BD*( 1) C 3 - C 4 1.10 1.47 0.036 33. LP ( 1) O 5 /316. BD*( 1) C 4 - H 12 0.68 1.44 0.028 33. LP ( 1) O 5 /317. BD*( 1) C 4 - H 13 0.64 1.43 0.027 33. LP ( 1) O 5 /319. BD*( 1) C 6 - C 7 0.68 1.44 0.028 33. LP ( 1) O 5 /320. BD*( 1) C 6 - O 11 8.94 1.73 0.111 33. LP ( 1) O 5 /323. BD*( 1) C 7 - H 9 0.65 1.44 0.028 34. LP ( 2) O 5 /149. RY*( 3) C 6 1.64 3.30 0.068 34. LP ( 2) O 5 /163. RY*( 17) C 6 0.63 2.14 0.034 34. LP ( 2) O 5 /316. BD*( 1) C 4 - H 12 5.97 1.12 0.076 34. LP ( 2) O 5 /317. BD*( 1) C 4 - H 13 6.34 1.12 0.078 34. LP ( 2) O 5 /321. BD*( 2) C 6 - O 11 63.90 0.69 0.188 35. LP ( 1) O 11 /147. RY*( 1) C 6 22.40 2.27 0.201 35. LP ( 1) O 11 /148. RY*( 2) C 6 0.57 3.00 0.037 35. LP ( 1) O 11 /161. RY*( 15) C 6 1.71 3.85 0.073 35. LP ( 1) O 11 /208. RY*( 3) O 11 0.60 2.04 0.031 35. LP ( 1) O 11 /318. BD*( 1) O 5 - C 6 1.40 1.58 0.043 35. LP ( 1) O 11 /319. BD*( 1) C 6 - C 7 2.88 1.59 0.061 36. LP ( 2) O 11 /148. RY*( 2) C 6 1.57 2.49 0.057 36. LP ( 2) O 11 /150. RY*( 4) C 6 1.79 3.53 0.073 36. LP ( 2) O 11 /211. RY*( 6) O 11 0.68 2.48 0.038 36. LP ( 2) O 11 /312. BD*( 1) C 3 - C 4 0.84 1.10 0.028 36. LP ( 2) O 11 /315. BD*( 1) C 4 - O 5 0.65 0.96 0.023 36. LP ( 2) O 11 /318. BD*( 1) O 5 - C 6 43.84 1.07 0.195 36. LP ( 2) O 11 /319. BD*( 1) C 6 - C 7 22.78 1.07 0.142 321. BD*( 2) C 6 - O 11 /149. RY*( 3) C 6 1.10 2.61 0.170 321. BD*( 2) C 6 - O 11 /155. RY*( 9) C 6 0.72 0.62 0.068 321. BD*( 2) C 6 - O 11 /207. RY*( 2) O 11 0.76 0.70 0.074 321. BD*( 2) C 6 - O 11 /222. RY*( 17) O 11 0.61 1.75 0.105 321. BD*( 2) C 6 - O 11 /322. BD*( 1) C 7 - H 8 1.01 0.42 0.065 321. BD*( 2) C 6 - O 11 /324. BD*( 1) C 7 - H 10 1.01 0.42 0.065 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H14O2) 1. BD ( 1) C 1 - C 2 1.98428 -0.79476 312(v),326(v),82(v),248(v) 309(g),310(g) 2. BD ( 1) C 1 - H 21 1.99136 -0.67017 309(v) 3. BD ( 1) C 1 - H 22 1.99038 -0.66906 311(v),60(v) 4. BD ( 1) C 1 - H 23 1.99104 -0.67052 310(v) 5. BD ( 1) C 2 - C 3 1.97898 -0.79189 315(v),306(v),325(v),104(v) 249(v),37(v),310(g),312(g) 305(g),38(v) 6. BD ( 1) C 2 - C 16 1.98508 -0.79562 313(v),308(v),81(v),37(v) 305(g),309(g) 7. BD ( 1) C 2 - H 20 1.97128 -0.64669 314(v),307(v),327(v),81(v) 38(v),248(v) 8. BD ( 1) C 3 - C 4 1.98595 -0.82646 318(v),305(v),59(v),125(v) 309(g),127(v),60(v) 9. BD ( 1) C 3 - H 14 1.98050 -0.66086 310(v),316(v),315(v),106(v) 60(v) 10. BD ( 1) C 3 - H 15 1.98081 -0.66196 311(v),317(v),315(v),59(v) 11. BD ( 1) C 4 - O 5 1.98922 -1.04781 319(v),147(v),309(v),83(v) 151(v) 12. BD ( 1) C 4 - H 12 1.98699 -0.69497 313(v),315(g),81(v),126(v) 314(v) 13. BD ( 1) C 4 - H 13 1.98708 -0.69259 314(v),315(g),83(v),126(v) 14. BD ( 1) O 5 - C 6 1.99240 -1.16730 104(v),169(v),83(r),312(v) 323(v) 15. BD ( 1) C 6 - C 7 1.98584 -0.87119 315(v),206(v),127(v),320(g) 125(v),103(r) 16. BD ( 1) C 6 - O 11 1.99684 -1.39048 147(g),319(g),103(r),169(v) 17. BD ( 2) C 6 - O 11 1.99191 -0.52763 322(v),324(v),126(v) 18. BD ( 1) C 7 - H 8 1.98014 -0.69846 321(v),320(v),152(v) 19. BD ( 1) C 7 - H 9 1.98970 -0.69889 318(v) 20. BD ( 1) C 7 - H 10 1.98008 -0.69845 321(v),320(v),152(v) 21. BD ( 1) C 16 - H 17 1.99129 -0.66996 309(v),60(v) 22. BD ( 1) C 16 - H 18 1.99067 -0.67370 305(v),61(v),311(v) 23. BD ( 1) C 16 - H 19 1.99029 -0.66964 311(v),59(v),61(v) 24. CR ( 1) C 1 1.99945 -11.05972 60(v) 25. CR ( 1) C 2 1.99936 -11.08085 83(v),41(v) 26. CR ( 1) C 3 1.99934 -11.06802 61(v) 27. CR ( 1) C 4 1.99922 -11.14709 315(g),318(v) 28. CR ( 1) O 5 1.99973 -20.38270 147(v),148(v),103(v) 29. CR ( 1) C 6 1.99951 -11.25779 315(v),170(v),318(g) 30. CR ( 1) C 7 1.99937 -11.08878 154(v),148(v),320(v) 31. CR ( 1) O 11 1.99974 -20.26512 147(v),319(v) 32. CR ( 1) C 16 1.99945 -11.06013 61(v) 33. LP ( 1) O 5 1.97241 -0.80661 320(v),147(v),103(v),148(v) 105(v),312(v),150(v),319(v) 316(v),323(r),317(v),309(r) 34. LP ( 2) O 5 1.85465 -0.49135 321(v),317(v),316(v),149(v) 163(v) 35. LP ( 1) O 11 1.97950 -0.95013 147(v),319(v),161(v),318(v) 208(g),148(v) 36. LP ( 2) O 11 1.89061 -0.43857 318(v),319(v),150(v),148(v) 312(r),211(g),315(r) 37. RY*( 1) C 1 0.00304 0.93899 38. RY*( 2) C 1 0.00236 1.05544 39. RY*( 3) C 1 0.00058 1.04994 40. RY*( 4) C 1 0.00026 0.97197 41. RY*( 5) C 1 0.00021 1.57539 42. RY*( 6) C 1 0.00018 1.12900 43. RY*( 7) C 1 0.00007 1.66809 44. RY*( 8) C 1 0.00005 1.72235 45. RY*( 9) C 1 0.00003 0.88156 46. RY*( 10) C 1 0.00001 0.61124 47. RY*( 11) C 1 0.00000 2.08638 48. RY*( 12) C 1 0.00000 3.30194 49. RY*( 13) C 1 0.00000 23.92299 50. RY*( 14) C 1 0.00000 3.68653 51. RY*( 15) C 1 0.00001 2.10320 52. RY*( 16) C 1 0.00000 3.30777 53. RY*( 17) C 1 0.00001 0.90237 54. RY*( 18) C 1 0.00000 3.77223 55. RY*( 19) C 1 0.00000 3.07389 56. RY*( 20) C 1 0.00000 3.72116 57. RY*( 21) C 1 0.00001 2.00953 58. RY*( 22) C 1 0.00000 3.53444 59. RY*( 1) C 2 0.00467 1.06050 60. RY*( 2) C 2 0.00227 1.23344 61. RY*( 3) C 2 0.00138 1.31381 62. RY*( 4) C 2 0.00097 1.80080 63. RY*( 5) C 2 0.00077 1.96152 64. RY*( 6) C 2 0.00060 1.56881 65. RY*( 7) C 2 0.00038 2.38183 66. RY*( 8) C 2 0.00035 2.39188 67. RY*( 9) C 2 0.00016 1.59321 68. RY*( 10) C 2 0.00016 1.76838 69. RY*( 11) C 2 0.00006 2.98180 70. RY*( 12) C 2 0.00004 3.18534 71. RY*( 13) C 2 0.00001 2.81061 72. RY*( 14) C 2 0.00001 2.08765 73. RY*( 15) C 2 0.00001 3.29541 74. RY*( 16) C 2 0.00000 3.01107 75. RY*( 17) C 2 0.00000 22.89804 76. RY*( 18) C 2 0.00001 1.82087 77. RY*( 19) C 2 0.00000 2.22132 78. RY*( 20) C 2 0.00001 2.96651 79. RY*( 21) C 2 0.00001 1.90967 80. RY*( 22) C 2 0.00001 3.48547 81. RY*( 1) C 3 0.00448 1.02478 82. RY*( 2) C 3 0.00325 1.07129 83. RY*( 3) C 3 0.00297 1.18823 84. RY*( 4) C 3 0.00083 1.18520 85. RY*( 5) C 3 0.00069 1.54306 86. RY*( 6) C 3 0.00053 1.27254 87. RY*( 7) C 3 0.00035 0.62770 88. RY*( 8) C 3 0.00029 2.07198 89. RY*( 9) C 3 0.00021 1.20847 90. RY*( 10) C 3 0.00009 3.17700 91. RY*( 11) C 3 0.00007 1.50909 92. RY*( 12) C 3 0.00004 2.26918 93. RY*( 13) C 3 0.00003 3.85619 94. RY*( 14) C 3 0.00001 1.86280 95. RY*( 15) C 3 0.00001 2.59265 96. RY*( 16) C 3 0.00000 3.23550 97. RY*( 17) C 3 0.00001 2.90325 98. RY*( 18) C 3 0.00001 3.65188 99. RY*( 19) C 3 0.00000 23.56977 100. RY*( 20) C 3 0.00001 3.50298 101. RY*( 21) C 3 0.00001 2.17897 102. RY*( 22) C 3 0.00000 3.76576 103. RY*( 1) C 4 0.00444 1.30057 104. RY*( 2) C 4 0.00255 1.35221 105. RY*( 3) C 4 0.00199 1.24612 106. RY*( 4) C 4 0.00173 1.25232 107. RY*( 5) C 4 0.00098 1.18329 108. RY*( 6) C 4 0.00055 1.98738 109. RY*( 7) C 4 0.00047 2.09486 110. RY*( 8) C 4 0.00032 1.69905 111. RY*( 9) C 4 0.00016 2.35417 112. RY*( 10) C 4 0.00013 1.63451 113. RY*( 11) C 4 0.00009 1.87245 114. RY*( 12) C 4 0.00007 1.66281 115. RY*( 13) C 4 0.00004 1.53727 116. RY*( 14) C 4 0.00002 1.92146 117. RY*( 15) C 4 0.00002 3.60307 118. RY*( 16) C 4 0.00000 3.45698 119. RY*( 17) C 4 0.00000 2.98447 120. RY*( 18) C 4 0.00001 3.39040 121. RY*( 19) C 4 0.00001 3.65678 122. RY*( 20) C 4 0.00000 23.52280 123. RY*( 21) C 4 0.00001 1.80761 124. RY*( 22) C 4 0.00000 3.66626 125. RY*( 1) O 5 0.00455 0.97093 126. RY*( 2) O 5 0.00322 0.89222 127. RY*( 3) O 5 0.00227 1.64661 128. RY*( 4) O 5 0.00098 1.86455 129. RY*( 5) O 5 0.00025 2.76609 130. RY*( 6) O 5 0.00022 2.84432 131. RY*( 7) O 5 0.00014 4.10448 132. RY*( 8) O 5 0.00012 2.00749 133. RY*( 9) O 5 0.00008 2.16132 134. RY*( 10) O 5 0.00005 3.49036 135. RY*( 11) O 5 0.00004 1.60501 136. RY*( 12) O 5 0.00003 4.58759 137. RY*( 13) O 5 0.00001 2.09727 138. RY*( 14) O 5 0.00000 6.59481 139. RY*( 15) O 5 0.00001 4.42974 140. RY*( 16) O 5 0.00000 4.19237 141. RY*( 17) O 5 0.00000 1.92466 142. RY*( 18) O 5 0.00000 7.26702 143. RY*( 19) O 5 0.00000 5.44298 144. RY*( 20) O 5 0.00000 6.73929 145. RY*( 21) O 5 0.00000 51.08028 146. RY*( 22) O 5 0.00000 7.41003 147. RY*( 1) C 6 0.01889 1.32153 148. RY*( 2) C 6 0.00533 2.04771 149. RY*( 3) C 6 0.00252 2.81167 150. RY*( 4) C 6 0.00229 3.09352 151. RY*( 5) C 6 0.00120 2.12579 152. RY*( 6) C 6 0.00101 1.48557 153. RY*( 7) C 6 0.00039 1.41649 154. RY*( 8) C 6 0.00037 1.78477 155. RY*( 9) C 6 0.00022 0.81988 156. RY*( 10) C 6 0.00010 10.76582 157. RY*( 11) C 6 0.00003 2.14835 158. RY*( 12) C 6 0.00000 2.97871 159. RY*( 13) C 6 0.00001 3.84211 160. RY*( 14) C 6 0.00001 3.15914 161. RY*( 15) C 6 0.00001 2.89991 162. RY*( 16) C 6 0.00000 2.91756 163. RY*( 17) C 6 0.00000 1.64923 164. RY*( 18) C 6 0.00000 3.54082 165. RY*( 19) C 6 0.00000 9.02994 166. RY*( 20) C 6 0.00000 3.42283 167. RY*( 21) C 6 0.00000 3.82967 168. RY*( 22) C 6 0.00001 3.90860 169. RY*( 1) C 7 0.00257 1.07333 170. RY*( 2) C 7 0.00086 1.27165 171. RY*( 3) C 7 0.00041 1.23369 172. RY*( 4) C 7 0.00032 1.23220 173. RY*( 5) C 7 0.00030 1.08962 174. RY*( 6) C 7 0.00028 0.71112 175. RY*( 7) C 7 0.00014 2.01535 176. RY*( 8) C 7 0.00000 0.93491 177. RY*( 9) C 7 0.00000 3.18326 178. RY*( 10) C 7 0.00001 0.44311 179. RY*( 11) C 7 0.00000 0.35968 180. RY*( 12) C 7 0.00000 3.43122 181. RY*( 13) C 7 0.00001 1.80188 182. RY*( 14) C 7 0.00000 3.56433 183. RY*( 15) C 7 0.00001 2.47550 184. RY*( 16) C 7 0.00000 3.53754 185. RY*( 17) C 7 0.00001 1.59720 186. RY*( 18) C 7 0.00000 3.34714 187. RY*( 19) C 7 0.00000 24.17286 188. RY*( 20) C 7 0.00000 3.70305 189. RY*( 21) C 7 0.00001 1.52459 190. RY*( 22) C 7 0.00000 3.44558 191. RY*( 1) H 8 0.00088 0.94164 192. RY*( 2) H 8 0.00010 2.43885 193. RY*( 3) H 8 0.00010 2.22768 194. RY*( 4) H 8 0.00007 2.46326 195. RY*( 5) H 8 0.00002 2.73325 196. RY*( 1) H 9 0.00070 1.07525 197. RY*( 2) H 9 0.00011 2.54751 198. RY*( 3) H 9 0.00009 2.16658 199. RY*( 4) H 9 0.00006 2.48032 200. RY*( 5) H 9 0.00002 2.54691 201. RY*( 1) H 10 0.00088 0.94011 202. RY*( 2) H 10 0.00010 2.43057 203. RY*( 3) H 10 0.00010 2.22789 204. RY*( 4) H 10 0.00007 2.46994 205. RY*( 5) H 10 0.00002 2.73492 206. RY*( 1) O 11 0.00283 1.34534 207. RY*( 2) O 11 0.00087 0.90160 208. RY*( 3) O 11 0.00058 1.09176 209. RY*( 4) O 11 0.00027 2.45657 210. RY*( 5) O 11 0.00017 1.86037 211. RY*( 6) O 11 0.00015 2.03882 212. RY*( 7) O 11 0.00009 2.45780 213. RY*( 8) O 11 0.00006 3.72362 214. RY*( 9) O 11 0.00004 1.96750 215. RY*( 10) O 11 0.00002 2.81372 216. RY*( 11) O 11 0.00000 1.57311 217. RY*( 12) O 11 0.00000 5.37806 218. RY*( 13) O 11 0.00000 5.68604 219. RY*( 14) O 11 0.00000 6.58585 220. RY*( 15) O 11 0.00001 2.88569 221. RY*( 16) O 11 0.00000 7.20445 222. RY*( 17) O 11 0.00000 1.94771 223. RY*( 18) O 11 0.00000 7.11859 224. RY*( 19) O 11 0.00000 1.68807 225. RY*( 20) O 11 0.00000 7.27709 226. RY*( 21) O 11 0.00000 50.93322 227. RY*( 22) O 11 0.00000 7.11310 228. RY*( 1) H 12 0.00082 1.16665 229. RY*( 2) H 12 0.00021 2.30457 230. RY*( 3) H 12 0.00007 2.63058 231. RY*( 4) H 12 0.00005 3.06394 232. RY*( 5) H 12 0.00005 2.47661 233. RY*( 1) H 13 0.00120 1.09008 234. RY*( 2) H 13 0.00020 2.33605 235. RY*( 3) H 13 0.00009 2.60345 236. RY*( 4) H 13 0.00006 3.12431 237. RY*( 5) H 13 0.00004 2.45762 238. RY*( 1) H 14 0.00119 1.14032 239. RY*( 2) H 14 0.00017 2.35256 240. RY*( 3) H 14 0.00012 2.56662 241. RY*( 4) H 14 0.00004 3.07288 242. RY*( 5) H 14 0.00004 2.50713 243. RY*( 1) H 15 0.00138 1.13566 244. RY*( 2) H 15 0.00016 2.31982 245. RY*( 3) H 15 0.00012 2.58288 246. RY*( 4) H 15 0.00005 3.10353 247. RY*( 5) H 15 0.00004 2.45124 248. RY*( 1) C 16 0.00288 1.00208 249. RY*( 2) C 16 0.00259 0.96395 250. RY*( 3) C 16 0.00062 1.17972 251. RY*( 4) C 16 0.00026 0.67803 252. RY*( 5) C 16 0.00026 1.81428 253. RY*( 6) C 16 0.00016 1.22245 254. RY*( 7) C 16 0.00007 1.10712 255. RY*( 8) C 16 0.00007 1.31598 256. RY*( 9) C 16 0.00006 1.52959 257. RY*( 10) C 16 0.00004 2.02972 258. RY*( 11) C 16 0.00000 3.47335 259. RY*( 12) C 16 0.00001 2.16160 260. RY*( 13) C 16 0.00001 0.89417 261. RY*( 14) C 16 0.00000 3.53635 262. RY*( 15) C 16 0.00001 1.16904 263. RY*( 16) C 16 0.00000 3.65135 264. RY*( 17) C 16 0.00000 2.89548 265. RY*( 18) C 16 0.00000 3.74958 266. RY*( 19) C 16 0.00000 24.18853 267. RY*( 20) C 16 0.00000 3.49759 268. RY*( 21) C 16 0.00000 1.73325 269. RY*( 22) C 16 0.00001 3.29001 270. RY*( 1) H 17 0.00055 1.12598 271. RY*( 2) H 17 0.00011 2.31081 272. RY*( 3) H 17 0.00008 2.45095 273. RY*( 4) H 17 0.00005 2.70887 274. RY*( 5) H 17 0.00002 2.48437 275. RY*( 1) H 18 0.00048 1.04410 276. RY*( 2) H 18 0.00012 2.34427 277. RY*( 3) H 18 0.00009 2.31152 278. RY*( 4) H 18 0.00005 2.64241 279. RY*( 5) H 18 0.00003 2.75066 280. RY*( 1) H 19 0.00087 1.16210 281. RY*( 2) H 19 0.00011 2.29108 282. RY*( 3) H 19 0.00008 2.36606 283. RY*( 4) H 19 0.00007 2.84960 284. RY*( 5) H 19 0.00003 2.38722 285. RY*( 1) H 20 0.00149 1.10458 286. RY*( 2) H 20 0.00010 2.52993 287. RY*( 3) H 20 0.00010 2.54032 288. RY*( 4) H 20 0.00006 2.33865 289. RY*( 5) H 20 0.00004 3.30347 290. RY*( 1) H 21 0.00055 1.07996 291. RY*( 2) H 21 0.00011 2.35756 292. RY*( 3) H 21 0.00009 2.29748 293. RY*( 4) H 21 0.00005 2.71610 294. RY*( 5) H 21 0.00002 2.59209 295. RY*( 1) H 22 0.00089 1.05666 296. RY*( 2) H 22 0.00012 2.29075 297. RY*( 3) H 22 0.00007 2.78822 298. RY*( 4) H 22 0.00007 2.48362 299. RY*( 5) H 22 0.00003 2.44058 300. RY*( 1) H 23 0.00055 1.05873 301. RY*( 2) H 23 0.00012 2.34112 302. RY*( 3) H 23 0.00009 2.34321 303. RY*( 4) H 23 0.00005 2.60002 304. RY*( 5) H 23 0.00002 2.70730 305. BD*( 1) C 1 - C 2 0.01071 0.64806 306. BD*( 1) C 1 - H 21 0.00448 0.64391 307. BD*( 1) C 1 - H 22 0.00758 0.63487 308. BD*( 1) C 1 - H 23 0.00478 0.64464 309. BD*( 1) C 2 - C 3 0.01531 0.65246 310. BD*( 1) C 2 - C 16 0.01330 0.64500 311. BD*( 1) C 2 - H 20 0.02255 0.62626 312. BD*( 1) C 3 - C 4 0.01025 0.66237 313. BD*( 1) C 3 - H 14 0.01190 0.63821 314. BD*( 1) C 3 - H 15 0.01473 0.63068 315. BD*( 1) C 4 - O 5 0.02066 0.51759 316. BD*( 1) C 4 - H 12 0.01716 0.63235 317. BD*( 1) C 4 - H 13 0.01800 0.62386 318. BD*( 1) O 5 - C 6 0.07891 0.62907 319. BD*( 1) C 6 - C 7 0.04066 0.63622 320. BD*( 1) C 6 - O 11 0.01808 0.91892 321. BD*( 2) C 6 - O 11 0.15458 0.19937 149(g),324(v),322(v),207(g) 155(g),222(g) 322. BD*( 1) C 7 - H 8 0.00370 0.61803 323. BD*( 1) C 7 - H 9 0.00278 0.63371 324. BD*( 1) C 7 - H 10 0.00370 0.61793 325. BD*( 1) C 16 - H 17 0.00511 0.64449 326. BD*( 1) C 16 - H 18 0.00464 0.64857 327. BD*( 1) C 16 - H 19 0.00752 0.63316 ------------------------------- Total Lewis 71.38444 ( 99.1451%) Valence non-Lewis 0.49109 ( 0.6821%) Rydberg non-Lewis 0.12447 ( 0.1729%) ------------------------------- Total unit 1 72.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-48\SP\RMP2-FC\6-311+G(2d,p)\C7H14O2\ZDANOVSKAIA\07- Apr-2019\0\\#N MP2/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Co nnectivity\\9 Product C7H14O2\\0,1\C\C,1,1.527018403\C,2,1.530288986,1 ,109.8253556\C,3,1.512533302,2,113.2015788,1,-176.5983152,0\O,4,1.4458 86534,3,107.0742345,2,173.7576546,0\C,5,1.353873951,4,114.69232,3,179. 2878706,0\C,6,1.503541874,5,110.7322625,4,-179.8374792,0\H,7,1.0908175 12,6,109.7317694,5,59.00845077,0\H,7,1.08720007,6,109.4012366,5,179.91 90179,0\H,7,1.090834465,6,109.7220936,5,-59.19963153,0\O,6,1.212526885 ,5,123.5218962,4,0.20550501,0\H,4,1.090821676,3,112.6269439,2,-67.0321 2739,0\H,4,1.09359959,3,111.5961493,2,54.69019452,0\H,3,1.094843133,2, 109.3873423,1,-55.64384195,0\H,3,1.09624986,2,109.4059246,1,61.2516779 5,0\C,2,1.528571537,1,110.3177359,3,124.0365959,0\H,16,1.092859058,2,1 10.6993003,1,53.21105765,0\H,16,1.091900012,2,112.3475008,1,173.49803, 0\H,16,1.095059656,2,110.2308644,1,-65.9597204,0\H,2,1.097752764,1,108 .208526,3,-117.59486,0\H,1,1.092788096,2,111.1337524,3,177.5127386,0\H ,1,1.094489524,2,110.2695982,3,-62.9136778,0\H,1,1.092916946,2,111.352 254,3,56.885214,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-423.1023707\ MP2=-424.61909\RMSD=4.708e-09\PG=C01 [X(C7H14O2)]\\@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 10 minutes 51.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 43.4 seconds. File lengths (MBytes): RWF= 7972 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 7 11:52:25 2019.